
                                 *****************
                                 * 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 = final074.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  10.88  10.91  9.18  #1
| 28>   H  10.92  10.04  8.45  #2
| 29>   H  11.89  11.21  9.55  #3
| 30>   C  9.86  10.67  10.28  #4
| 31>   H  9.42  11.56  10.58  #5
| 32>   H  9.13  10.01  9.92  #6
| 33>   C  10.39  10.04  11.56  #7
| 34>   H  10.47  8.96  11.33  #8
| 35>   H  9.72  10.18  12.37  #9
| 36>   C  11.75  10.57  12.11  #10
| 37>   H  11.51  11.41  12.78  #11
| 38>   H  12.26  11.11  11.25  #12
| 39>   O  12.57  9.54  12.65  #13
| 40>   H  12.18  9.18  13.4  #14
| 41>   O  10.4  11.96  8.3  #15
| 42>   H  10.25  12.74  8.8  #16
| 43>   O  10.64  14.06  11.92  #17
| 44>   H  10.4  14.32  11.04  #18
| 45>   H  11.59  14.24  12.01  #19
| 46>   O  9.25  13.68  14.32  #20
| 47>   H  9.36  12.72  14.41  #21
| 48>   H  9.65  13.8  13.44  #22
| 49>   O  6.18  10.46  11.32  #23
| 50>   H  6.37  10.41  12.25  #24
| 51>   H  6.42  9.59  10.97  #25
| 52>   O  9.27  7.05  9.33  #26
| 53>   H  10.16  7.09  9.74  #27
| 54>   H  8.73  7.19  10.08  #28
| 55>   O  10.74  7.9  15.41  #29
| 56>   H  11.23  8.08  16.24  #30
| 57>   H  11.38  7.36  14.99  #31
| 58>   O  13.95  8.13  10.72  #32
| 59>   H  14.6  7.73  11.36  #33
| 60>   H  13.48  8.81  11.19  #34
| 61>   O  12.58  6.41  14.16  #35
| 62>   H  13.55  6.27  14.1  #36
| 63>   H  12.4  5.93  15.01  #37
| 64>   O  8.47  5.57  11.86  #38
| 65>   H  8.13  5.1  11.07  #39
| 66>   H  9.4  5.47  11.83  #40
| 67>   O  11.26  8.71  18.08  #41
| 68>   H  10.69  9.46  18.34  #42
| 69>   H  12.13  8.94  18.45  #43
| 70>   O  9.05  5.16  7.52  #44
| 71>   H  9.17  5.81  8.21  #45
| 72>   H  8.41  5.56  6.89  #46
| 73>   O  8.13  11.68  6.49  #47
| 74>   H  8.95  11.81  6.99  #48
| 75>   H  8.48  11.54  5.59  #49
| 76>   O  6.97  7.84  10.25  #50
| 77>   H  7.13  8.01  9.29  #51
| 78>   H  6.1  7.39  10.26  #52
| 79>   O  13.42  13.79  12.43  #53
| 80>   H  13.56  14.7  12.68  #54
| 81>   H  14.22  13.32  12.66  #55
| 82>   O  6.58  13.98  14.94  #56
| 83>   H  6.19  14.51  14.26  #57
| 84>   H  7.47  13.64  14.69  #58
| 85>   O  15.31  10.31  13.02  #59
| 86>   H  15.83  10.14  12.22  #60
| 87>   H  14.36  10.11  12.94  #61
| 88>   O  10.94  7.8  6.94  #62
| 89>   H  10.9  7.88  7.95  #63
| 90>   H  11.32  8.62  6.69  #64
| 91>   O  9.72  14.55  9.35  #65
| 92>   H  9.82  14.74  8.38  #66
| 93>   H  8.82  14.27  9.54  #67
| 94>   O  3.67  11.76  11.07  #68
| 95>   H  3.68  12.49  11.71  #69
| 96>   H  4.55  11.37  11.22  #70
| 97>   O  11.91  6.64  9.53  #71
| 98>   H  12.7  7.12  9.91  #72
| 99>   H  12.28  6.39  8.68  #73
|100>   O  11.18  5.11  11.92  #74
|101>   H  11.53  5.48  11.13  #75
|102>   H  11.68  5.54  12.61  #76
|103>   O  14  13.48  9.61  #77
|104>   H  14.09  14.28  9.08  #78
|105>   H  13.54  13.84  10.39  #79
|106>   O  12.03  10.34  6.11  #80
|107>   H  12.95  10.26  6.05  #81
|108>   H  11.96  11.23  6.46  #82
|109>   O  10.09  15.02  6.64  #83
|110>   H  10.43  15.84  6.32  #84
|111>   H  10.79  14.44  6.52  #85
|112>   O  12.19  13.14  6.54  #86
|113>   H  13.15  13.23  6.38  #87
|114>   H  12.05  13.05  7.49  #88
|115>   O  7.5  13.15  9.95  #89
|116>   H  7.43  12.47  10.63  #90
|117>   H  6.66  12.91  9.5  #91
|118>   O  9.14  15.87  16.21  #92
|119>   H  8.36  15.45  16.71  #93
|120>   H  9.18  15.31  15.44  #94
|121>   O  5.15  10.53  13.94  #95
|122>   H  4.72  9.81  13.55  #96
|123>   H  5.57  10.04  14.61  #97
|124>   O  8.13  8.56  14.59  #98
|125>   H  7.54  7.93  14.17  #99
|126>   H  8.98  8.14  14.78  #100
|127>   O  11.72  13.95  15.52  #101
|128>   H  10.79  13.83  15.25  #102
|129>   H  12.13  14.83  15.22  #103
|130>   O  12.04  5.08  16.57  #104
|131>   H  11.29  5.54  16.84  #105
|132>   H  12.81  5.52  16.99  #106
|133>   O  12.74  16.46  12.64  #107
|134>   H  11.97  16.8  12.15  #108
|135>   H  13.47  16.82  12.15  #109
|136>   O  9.5  10.95  15.1  #110
|137>   H  9.05  10.22  14.77  #111
|138>   H  10.21  10.6  15.62  #112
|139>   Q  0.6645  15.05$  11.1$  7.44$
|140>   Q  0.6645  15.36$  10.28$  6.23$
|141>   Q  -1.3290  14.91$  10.46$  6.96$
|142>   Q  0.6645  3.03$  16.65$  12.36$
|143>   Q  0.6645  3.61$  16.19$  10.97$
|144>   Q  -1.3290  3.01$  16.45$  11.54$
|145>   Q  0.6645  13.66$  13.45$  16.15$
|146>   Q  0.6645  14.41$  12.41$  16.9$
|147>   Q  -1.3290  14.23$  13.18$  16.74$
|148>   Q  0.6645  18.43$  8.36$  12.63$
|149>   Q  0.6645  18.93$  6.78$  12.43$
|150>   Q  -1.3290  18.59$  7.62$  12.22$
|151>   Q  0.6645  8.4$  15.26$  5.44$
|152>   Q  0.6645  7.26$  14.77$  4.63$
|153>   Q  -1.3290  7.72$  15.37$  4.98$
|154>   Q  0.6645  15.7$  13.7$  0.11$
|155>   Q  0.6645  15.24$  13.56$  1.49$
|156>   Q  -1.3290  15.3$  13.93$  0.77$
|157>   Q  0.6645  4.39$  3.89$  6.16$
|158>   Q  0.6645  5.22$  4.63$  5.08$
|159>   Q  -1.3290  4.99$  3.98$  5.56$
|160>   Q  0.6645  8.52$  7.28$  19.99$
|161>   Q  0.6645  8.94$  8.56$  20.84$
|162>   Q  -1.3290  8.4$  7.99$  20.47$
|163>   Q  0.6645  3.72$  15.27$  4.34$
|164>   Q  0.6645  3.44$  16.78$  4.28$
|165>   Q  -1.3290  3.91$  16.1$  4.32$
|166>   Q  0.6645  7.59$  5.03$  1.5$
|167>   Q  0.6645  6.75$  5$  2.75$
|168>   Q  -1.3290  7.25$  4.65$  2.16$
|169>   Q  0.6645  8.29$  12.24$  -0.06$
|170>   Q  0.6645  9.02$  12.88$  1.12$
|171>   Q  -1.3290  8.35$  12.59$  0.7$
|172>   Q  0.6645  4.14$  16.58$  15.13$
|173>   Q  0.6645  3.89$  17.9$  15.86$
|174>   Q  -1.3290  3.68$  17.15$  15.53$
|175>   Q  0.6645  4.44$  4.35$  8.44$
|176>   Q  0.6645  5.23$  3.26$  7.68$
|177>   Q  -1.3290  4.85$  3.64$  8.37$
|178>   Q  0.6645  18.8$  3.43$  14.99$
|179>   Q  0.6645  20.24$  3.54$  15.48$
|180>   Q  -1.3290  19.53$  3.87$  15.23$
|181>   Q  0.6645  1.98$  8.37$  8.14$
|182>   Q  0.6645  2.12$  8.48$  6.7$
|183>   Q  -1.3290  2.36$  8.2$  7.45$
|184>   Q  0.6645  15.42$  11.62$  3.53$
|185>   Q  0.6645  14.27$  12.05$  2.74$
|186>   Q  -1.3290  14.97$  12.19$  3.12$
|187>   Q  0.6645  4.7$  5.58$  11.23$
|188>   Q  0.6645  3.72$  6.46$  10.39$
|189>   Q  -1.3290  4.46$  6.24$  10.75$
|190>   Q  0.6645  3.31$  12.4$  2.53$
|191>   Q  0.6645  3.47$  11.18$  3.55$
|192>   Q  -1.3290  3.09$  11.65$  2.95$
|193>   Q  0.6645  15.01$  5.68$  18.36$
|194>   Q  0.6645  14.48$  7.11$  18.53$
|195>   Q  -1.3290  14.64$  6.41$  18.11$
|196>   Q  0.6645  3.9$  9.4$  7.91$
|197>   Q  0.6645  4.58$  10.01$  6.71$
|198>   Q  -1.3290  4.48$  9.89$  7.52$
|199>   Q  0.6645  12.47$  2.11$  10.56$
|200>   Q  0.6645  12.13$  3.24$  11.63$
|201>   Q  -1.3290  12.39$  2.46$  11.37$
|202>   Q  0.6645  18.26$  12.24$  6.21$
|203>   Q  0.6645  19.06$  11.1$  5.47$
|204>   Q  -1.3290  18.45$  11.44$  5.96$
|205>   Q  0.6645  8.79$  16.17$  9.72$
|206>   Q  0.6645  7.98$  17.45$  9.33$
|207>   Q  -1.3290  8.25$  16.84$  9.86$
|208>   Q  0.6645  18.49$  11.9$  12.67$
|209>   Q  0.6645  19.05$  13.27$  12.25$
|210>   Q  -1.3290  18.64$  12.74$  12.75$
|211>   Q  0.6645  15.33$  12.52$  9.44$
|212>   Q  0.6645  16.19$  11.4$  9.92$
|213>   Q  -1.3290  16$  12.04$  9.43$
|214>   Q  0.6645  18.21$  14.31$  7.47$
|215>   Q  0.6645  17.15$  13.14$  7.86$
|216>   Q  -1.3290  17.58$  13.72$  7.37$
|217>   Q  0.6645  11.78$  3.64$  15.56$
|218>   Q  0.6645  10.68$  3.58$  14.41$
|219>   Q  -1.3290  11.43$  3.37$  14.83$
|220>   Q  0.6645  11.7$  19.58$  14.86$
|221>   Q  0.6645  10.99$  19.41$  13.5$
|222>   Q  -1.3290  11.08$  19.33$  14.34$
|223>   Q  0.6645  8.95$  4.85$  15.31$
|224>   Q  0.6645  8.63$  4.9$  13.74$
|225>   Q  -1.3290  8.91$  4.57$  14.48$
|226>   Q  0.6645  15.52$  2.98$  8.22$
|227>   Q  0.6645  16.55$  3.73$  7.32$
|228>   Q  -1.3290  16.23$  3.08$  7.75$
|229>   Q  0.6645  9.61$  15$  20.67$
|230>   Q  0.6645  9.3$  16.43$  20.37$
|231>   Q  -1.3290  9.14$  15.63$  20.33$
|232>   Q  0.6645  3.22$  5.66$  14.83$
|233>   Q  0.6645  4.64$  6.04$  15.49$
|234>   Q  -1.3290  4.07$  5.82$  14.85$
|235>   Q  0.6645  15.72$  10.88$  14.6$
|236>   Q  0.6645  16.17$  10.94$  16.09$
|237>   Q  -1.3290  16.21$  11.17$  15.3$
|238>   Q  0.6645  13.48$  9.94$  1.42$
|239>   Q  0.6645  14.09$  8.83$  2.32$
|240>   Q  -1.3290  13.73$  9.16$  1.6$
|241>   Q  0.6645  7.97$  15.33$  0.61$
|242>   Q  0.6645  8.96$  15.72$  1.66$
|243>   Q  -1.3290  8.22$  15.77$  1.27$
|244>   Q  0.6645  15.15$  0.97$  9.23$
|245>   Q  0.6645  13.73$  1.23$  8.7$
|246>   Q  -1.3290  14.42$  1.38$  9.16$
|247>   Q  0.6645  12.23$  12.07$  1.48$
|248>   Q  0.6645  13.48$  12.2$  0.44$
|249>   Q  -1.3290  13.01$  11.9$  1.11$
|250>   Q  0.6645  19$  16.25$  8.42$
|251>   Q  0.6645  20.21$  15.44$  8.09$
|252>   Q  -1.3290  19.44$  15.55$  8.39$
|253>   Q  0.6645  13.28$  7.83$  20.65$
|254>   Q  0.6645  13.77$  9.3$  20.76$
|255>   Q  -1.3290  13.45$  8.62$  20.36$
|256>   Q  0.6645  11.26$  1.55$  15.12$
|257>   Q  0.6645  11.8$  0.12$  15.59$
|258>   Q  -1.3290  11.23$  0.73$  15.44$
|259>   Q  0.6645  17.93$  18.12$  9.97$
|260>   Q  0.6645  17.75$  17.18$  11.1$
|261>   Q  -1.3290  17.46$  17.74$  10.53$
|262>   Q  0.6645  13.65$  0.78$  16.53$
|263>   Q  0.6645  13.85$  1.59$  17.79$
|264>   Q  -1.3290  13.5$  1.44$  17.06$
|265>   Q  0.6645  2.98$  8.33$  14.74$
|266>   Q  0.6645  1.92$  8.57$  15.99$
|267>   Q  -1.3290  2.29$  8.63$  15.18$
|268>   Q  0.6645  19.78$  12.44$  14.45$
|269>   Q  0.6645  20.94$  11.38$  14.82$
|270>   Q  -1.3290  20.56$  12.19$  14.7$
|271>   Q  0.6645  1.44$  13.8$  10.67$
|272>   Q  0.6645  2.01$  14.79$  11.62$
|273>   Q  -1.3290  1.53$  14.13$  11.41$
|274>   Q  0.6645  16.43$  7.01$  11.92$
|275>   Q  0.6645  15.62$  5.79$  11.87$
|276>   Q  -1.3290  15.77$  6.58$  12.07$
|277>   Q  0.6645  17.06$  17.43$  18.96$
|278>   Q  0.6645  15.64$  17$  18.18$
|279>   Q  -1.3290  16.2$  17.5$  18.69$
|280>   Q  0.6645  19.15$  9.88$  13.96$
|281>   Q  0.6645  17.74$  10.43$  14.31$
|282>   Q  -1.3290  18.32$  10.06$  13.82$
|283>   Q  0.6645  4.51$  16.2$  8.45$
|284>   Q  0.6645  3.63$  15.97$  7.22$
|285>   Q  -1.3290  4.03$  16.45$  7.8$
|286>   Q  0.6645  14.2$  16.56$  14.14$
|287>   Q  0.6645  15.44$  15.64$  13.71$
|288>   Q  -1.3290  15.04$  16.38$  13.96$
|289>   Q  0.6645  1.47$  6.48$  10.27$
|290>   Q  0.6645  1.68$  7.46$  11.46$
|291>   Q  -1.3290  1.86$  6.79$  10.98$
|292>   Q  0.6645  14.49$  16.55$  10.13$
|293>   Q  0.6645  15.62$  17.36$  10.81$
|294>   Q  -1.3290  14.8$  17.14$  10.68$
|295>   Q  0.6645  2.94$  6.37$  7.35$
|296>   Q  0.6645  2.51$  4.9$  7.02$
|297>   Q  -1.3290  2.91$  5.52$  7.45$
|298>   Q  0.6645  10.62$  13.25$  20.98$
|299>   Q  0.6645  11.38$  14.43$  20.17$
|300>   Q  -1.3290  10.97$  14.01$  20.83$
|301>   Q  0.6645  1.88$  13.02$  8.51$
|302>   Q  0.6645  0.4$  12.55$  8.84$
|303>   Q  -1.3290  1.15$  12.98$  8.93$
|304>   Q  0.6645  4$  13.5$  6.4$
|305>   Q  0.6645  2.53$  13.75$  6.36$
|306>   Q  -1.3290  3.27$  13.7$  6.76$
|307>   Q  0.6645  2.33$  10.51$  10.04$
|308>   Q  0.6645  0.93$  10.44$  9.7$
|309>   Q  -1.3290  1.66$  10.11$  9.82$
|310>   Q  0.6645  6.07$  12.21$  18.97$
|311>   Q  0.6645  6.33$  13.19$  20.13$
|312>   Q  -1.3290  6.3$  12.44$  19.75$
|313>   Q  0.6645  12.1$  5.34$  20.93$
|314>   Q  0.6645  12.06$  6.39$  22.05$
|315>   Q  -1.3290  12.29$  6.08$  21.31$
|316>   Q  0.6645  8.83$  3.92$  2.9$
|317>   Q  0.6645  9.07$  2.56$  3.45$
|318>   Q  -1.3290  9.3$  3.32$  3.23$
|319>   Q  0.6645  9.37$  7.92$  2.9$
|320>   Q  0.6645  8.77$  8.06$  4.32$
|321>   Q  -1.3290  9.03$  8.33$  3.56$
|322>   Q  0.6645  17.81$  3.18$  11.05$
|323>   Q  0.6645  17.88$  4.22$  12.19$
|324>   Q  -1.3290  17.52$  3.61$  11.73$
|325>   Q  0.6645  5.78$  12.72$  4.64$
|326>   Q  0.6645  5.99$  12.31$  6.15$
|327>   Q  -1.3290  5.56$  12.58$  5.45$
|328>   Q  0.6645  13.7$  16.36$  3.26$
|329>   Q  0.6645  15.13$  16.78$  2.57$
|330>   Q  -1.3290  14.37$  16.86$  3.03$
|331>   Q  0.6645  8.14$  1.37$  5.62$
|332>   Q  0.6645  8.16$  1.66$  7.07$
|333>   Q  -1.3290  7.82$  1.32$  6.39$
|334>   Q  0.6645  5.63$  16.66$  3.14$
|335>   Q  0.6645  6.86$  16.92$  2.28$
|336>   Q  -1.3290  6.07$  17.05$  2.54$
|337>   Q  0.6645  11.64$  3.25$  20.2$
|338>   Q  0.6645  11.73$  3.58$  18.68$
|339>   Q  -1.3290  11.73$  3.74$  19.51$
|340>   Q  0.6645  15.5$  4.8$  20.38$
|341>   Q  0.6645  16.24$  4.19$  19.19$
|342>   Q  -1.3290  15.57$  4.46$  19.62$
|343>   Q  0.6645  10.34$  7.01$  18.8$
|344>   Q  0.6645  10.46$  5.63$  19.45$
|345>   Q  -1.3290  10.11$  6.21$  18.95$
|346>   Q  0.6645  18.19$  9.68$  17.65$
|347>   Q  0.6645  18.88$  10.75$  18.42$
|348>   Q  -1.3290  18.5$  10.44$  17.74$
|349>   Q  0.6645  5.92$  6.95$  16.96$
|350>   Q  0.6645  6.19$  5.5$  17.21$
|351>   Q  -1.3290  5.69$  6.17$  17.11$
|352>   Q  0.6645  0.54$  9.22$  12.38$
|353>   Q  0.6645  1.21$  8.52$  13.53$
|354>   Q  -1.3290  0.67$  8.57$  12.88$
|355>   Q  0.6645  6.17$  8.32$  19.92$
|356>   Q  0.6645  5.13$  7.69$  19.15$
|357>   Q  -1.3290  5.65$  8.31$  19.31$
|358>   Q  0.6645  14.8$  6.38$  6.51$
|359>   Q  0.6645  14.13$  5.67$  5.35$
|360>   Q  -1.3290  14.7$  5.79$  5.95$
|361>   Q  0.6645  6.98$  6.54$  12.5$
|362>   Q  0.6645  6.06$  6.12$  13.65$
|363>   Q  -1.3290  6.51$  6.66$  13.19$
|364>   Q  0.6645  16.77$  13.57$  13.25$
|365>   Q  0.6645  16.11$  13.06$  14.46$
|366>   Q  -1.3290  16.24$  13.65$  13.88$
|367>   Q  0.6645  -0.17$  12.06$  12.83$
|368>   Q  0.6645  0.87$  11.55$  11.86$
|369>   Q  -1.3290  0.13$  11.52$  12.22$
|370>   Q  0.6645  3.39$  6.87$  17.83$
|371>   Q  0.6645  2.69$  8.1$  18.51$
|372>   Q  -1.3290  2.77$  7.43$  17.98$
|373>   Q  0.6645  4.86$  11.91$  16.64$
|374>   Q  0.6645  6.18$  12.67$  16.42$
|375>   Q  -1.3290  5.65$  12.11$  16.81$
|376>   Q  0.6645  11.59$  8.21$  1.54$
|377>   Q  0.6645  11.76$  6.88$  2.45$
|378>   Q  -1.3290  11.45$  7.38$  1.82$
|379>   Q  0.6645  4.55$  7.83$  13.41$
|380>   Q  0.6645  3.74$  7.58$  12.13$
|381>   Q  -1.3290  4.09$  8.11$  12.75$
|382>   Q  0.6645  4.33$  5.65$  3.25$
|383>   Q  0.6645  5.25$  6.69$  3.47$
|384>   Q  -1.3290  5$  5.93$  3.58$
|385>   Q  0.6645  17.26$  9.43$  10.39$
|386>   Q  0.6645  15.81$  9.12$  10.12$
|387>   Q  -1.3290  16.44$  9.46$  10.58$
|388>   Q  0.6645  19.48$  7.48$  7.34$
|389>   Q  0.6645  19.02$  6.02$  7.32$
|390>   Q  -1.3290  19.58$  6.63$  7.31$
|391>   Q  0.6645  13.73$  16.73$  8.23$
|392>   Q  0.6645  14.88$  15.94$  7.71$
|393>   Q  -1.3290  14.25$  16.08$  8.24$
|394>   Q  0.6645  5.09$  9.46$  4.53$
|395>   Q  0.6645  3.58$  8.98$  4.93$
|396>   Q  -1.3290  4.28$  9.49$  4.9$
|397>   Q  0.6645  11.01$  20.58$  9.17$
|398>   Q  0.6645  11.46$  20.48$  10.63$
|399>   Q  -1.3290  11.37$  20.21$  9.82$
|400>   Q  0.6645  18.03$  14.43$  16.73$
|401>   Q  0.6645  18.09$  12.82$  17.08$
|402>   Q  -1.3290  17.9$  13.65$  17.17$
|403>   Q  0.6645  11.85$  12.6$  16.9$
|404>   Q  0.6645  12.56$  11.35$  17.51$
|405>   Q  -1.3290  11.9$  11.84$  17.31$
|406>   Q  0.6645  15.53$  14.87$  16.9$
|407>   Q  0.6645  15.23$  16.14$  16.1$
|408>   Q  -1.3290  15.55$  15.7$  16.76$
|409>   Q  0.6645  8.22$  4.08$  17.37$
|410>   Q  0.6645  8.47$  5.45$  17.83$
|411>   Q  -1.3290  8.25$  4.89$  17.27$
|412>   Q  0.6645  4.71$  4.42$  13.17$
|413>   Q  0.6645  5.97$  3.78$  12.64$
|414>   Q  -1.3290  5.21$  4.1$  12.59$
|415>   Q  0.6645  14.42$  2.93$  15.82$
|416>   Q  0.6645  14.65$  2.17$  14.56$
|417>   Q  -1.3290  14.73$  2.86$  15.05$
|418>   Q  0.6645  8.09$  19.31$  4.93$
|419>   Q  0.6645  6.71$  19.21$  4.37$
|420>   Q  -1.3290  7.55$  19.2$  4.34$
|421>   Q  0.6645  7.71$  13.27$  18.59$
|422>   Q  0.6645  9.02$  14.12$  18.43$
|423>   Q  -1.3290  8.31$  13.73$  18.19$
|424>   Q  0.6645  18.32$  9.68$  7.26$
|425>   Q  0.6645  19.07$  9.47$  8.67$
|426>   Q  -1.3290  18.82$  9.28$  7.83$
|427>   Q  0.6645  15.44$  3.8$  11.14$
|428>   Q  0.6645  13.93$  4.16$  10.92$
|429>   Q  -1.3290  14.78$  4.3$  10.93$
|430>   Q  0.6645  6.4$  11.14$  3.03$
|431>   Q  0.6645  6.89$  12.26$  2.05$
|432>   Q  -1.3290  6.43$  11.94$  2.7$
|433>   Q  0.6645  12.14$  3.78$  5.61$
|434>   Q  0.6645  12.06$  2.49$  6.42$
|435>   Q  -1.3290  12.47$  3.07$  5.95$
|436>   Q  0.6645  10.42$  15.87$  17.43$
|437>   Q  0.6645  10.81$  16.7$  18.69$
|438>   Q  -1.3290  10.89$  16.09$  18.08$
|439>   Q  0.6645  17.81$  16.21$  15.63$
|440>   Q  0.6645  17.42$  14.96$  14.92$
|441>   Q  -1.3290  17.96$  15.45$  15.3$
|442>   Q  0.6645  9.83$  10.28$  3.76$
|443>   Q  0.6645  10.61$  10.72$  4.97$
|444>   Q  -1.3290  10.11$  10.85$  4.31$
|445>   Q  0.6645  19.45$  8.77$  10.81$
|446>   Q  0.6645  20.06$  10.23$  10.77$
|447>   Q  -1.3290  19.57$  9.56$  10.52$
|448>   Q  0.6645  9.62$  17.54$  11.33$
|449>   Q  0.6645  10.52$  18.69$  10.92$
|450>   Q  -1.3290  10.29$  18.04$  11.41$
|451>   Q  0.6645  11.59$  22.5$  12.17$
|452>   Q  0.6645  11.6$  21.42$  13.19$
|453>   Q  -1.3290  11.4$  21.76$  12.49$
|454>   Q  0.6645  10.8$  0.92$  7.46$
|455>   Q  0.6645  10.41$  -0.52$  6.76$
|456>   Q  -1.3290  10.87$  0.19$  6.99$
|457>   Q  0.6645  3.71$  18.41$  8.61$
|458>   Q  0.6645  4.13$  19.91$  8.38$
|459>   Q  -1.3290  3.71$  19.25$  8.76$
|460>   Q  0.6645  12.65$  21.17$  7.37$
|461>   Q  0.6645  13.69$  20.72$  8.47$
|462>   Q  -1.3290  13.44$  21.03$  7.7$
|463>   Q  0.6645  16.69$  5.38$  6.17$
|464>   Q  0.6645  17.83$  4.67$  5.5$
|465>   Q  -1.3290  17.43$  5.01$  6.16$
|466>   Q  0.6645  7.75$  4.95$  9.04$
|467>   Q  0.6645  6.57$  4.04$  9.72$
|468>   Q  -1.3290  7.39$  4.28$  9.51$
|469>   Q  0.6645  16.83$  5.6$  15.78$
|470>   Q  0.6645  18.32$  5.11$  16.13$
|471>   Q  -1.3290  17.53$  5.43$  16.3$
|472>   Q  0.6645  8.37$  19.8$  7.26$
|473>   Q  0.6645  9.27$  18.89$  6.26$
|474>   Q  -1.3290  8.96$  19.62$  6.66$
|475>   Q  0.6645  8.91$  1.38$  9.21$
|476>   Q  0.6645  8.57$  2.76$  8.85$
|477>   Q  -1.3290  9$  2.07$  8.75$
|478>   Q  0.6645  16.53$  7.7$  20.96$
|479>   Q  0.6645  17.29$  6.35$  20.7$
|480>   Q  -1.3290  16.84$  7.06$  20.52$
|481>   Q  0.6645  13.86$  4.8$  7.31$
|482>   Q  0.6645  14.35$  4.75$  8.84$
|483>   Q  -1.3290  13.8$  4.76$  8.17$
|484>   Q  0.6645  17.1$  13.32$  19.04$
|485>   Q  0.6645  17.85$  12.48$  20.02$
|486>   Q  -1.3290  17.24$  13.04$  19.82$
|487>   Q  0.6645  5.36$  20.07$  10.84$
|488>   Q  0.6645  6.82$  19.66$  11.12$
|489>   Q  -1.3290  6.19$  20.08$  10.74$
|490>   Q  0.6645  15.31$  8.9$  14.66$
|491>   Q  0.6645  15.15$  7.69$  15.57$
|492>   Q  -1.3290  15.06$  8.5$  15.34$
|493>   Q  0.6645  14.82$  0.71$  12.3$
|494>   Q  0.6645  13.71$  1.64$  12.77$
|495>   Q  -1.3290  14.27$  1.01$  12.86$
|496>   Q  0.6645  20.13$  9.81$  16.4$
|497>   Q  0.6645  20.65$  8.96$  15.28$
|498>   Q  -1.3290  20.58$  9.65$  15.74$
|499>   Q  0.6645  19.82$  4.41$  11.94$
|500>   Q  0.6645  19.8$  5.07$  13.42$
|501>   Q  -1.3290  19.57$  4.92$  12.6$
|502>   Q  0.6645  6.64$  17.35$  5.68$
|503>   Q  0.6645  5.3$  17.5$  6.32$
|504>   Q  -1.3290  6.02$  17.78$  6.06$
|505>   Q  0.6645  18.16$  16.12$  13.3$
|506>   Q  0.6645  19.05$  15.73$  12.03$
|507>   Q  -1.3290  18.5$  16.21$  12.52$
|508>   Q  0.6645  8.13$  10.43$  17.79$
|509>   Q  0.6645  7.35$  9.59$  18.87$
|510>   Q  -1.3290  7.9$  10.16$  18.57$
|511>   Q  0.6645  20.48$  7.4$  13.7$
|512>   Q  0.6645  20.77$  6.84$  15.14$
|513>   Q  -1.3290  20.32$  7.22$  14.55$
|514>   Q  0.6645  12.6$  15.39$  18.6$
|515>   Q  0.6645  13.51$  14.13$  18.75$
|516>   Q  -1.3290  13.11$  14.83$  19.02$
|517>   Q  0.6645  20.15$  14.95$  10.37$
|518>   Q  0.6645  21.16$  14.47$  11.34$
|519>   Q  -1.3290  20.4$  14.54$  11.07$
|520>   Q  0.6645  15.58$  9.68$  0.81$
|521>   Q  0.6645  17.17$  9.91$  0.86$
|522>   Q  -1.3290  16.39$  9.68$  0.5$
|523>   Q  0.6645  5.92$  15.29$  18.08$
|524>   Q  0.6645  6.09$  15.12$  16.62$
|525>   Q  -1.3290  6.04$  15.58$  17.3$
|526>   Q  0.6645  15.37$  12.14$  20.18$
|527>   Q  0.6645  15.62$  10.7$  20.2$
|528>   Q  -1.3290  15.1$  11.36$  20.17$
|529>   Q  0.6645  18.31$  8.02$  2.95$
|530>   Q  0.6645  18.68$  7.26$  4.19$
|531>   Q  -1.3290  18.17$  7.46$  3.56$
|532>   Q  0.6645  10.62$  10.09$  21.25$
|533>   Q  0.6645  11.35$  8.75$  21$
|534>   Q  -1.3290  10.74$  9.26$  21.3$
|535>   Q  0.6645  16.24$  9.52$  4.35$
|536>   Q  0.6645  16.96$  10.58$  5.16$
|537>   Q  -1.3290  16.33$  10.26$  4.74$
|538>   Q  0.6645  10.54$  16.31$  3.15$
|539>   Q  0.6645  11.3$  16.07$  1.84$
|540>   Q  -1.3290  10.87$  15.85$  2.52$
|541>   Q  0.6645  15.73$  6.24$  13.99$
|542>   Q  0.6645  15.2$  4.82$  14.68$
|543>   Q  -1.3290  15.41$  5.7$  14.65$
|544>   Q  0.6645  17.43$  2.44$  13.44$
|545>   Q  0.6645  16.93$  2.37$  14.85$
|546>   Q  -1.3290  17.5$  2.28$  14.25$
|547>   Q  0.6645  4.25$  14.73$  13.31$
|548>   Q  0.6645  5.14$  15.74$  12.5$
|549>   Q  -1.3290  4.8$  15.41$  13.21$
|550>   Q  0.6645  7.43$  1.62$  13.75$
|551>   Q  0.6645  7.64$  3.08$  14.18$
|552>   Q  -1.3290  7.19$  2.42$  13.94$
|553>   Q  0.6645  6.27$  9.5$  7.51$
|554>   Q  0.6645  7.52$  10.07$  7.16$
|555>   Q  -1.3290  7.09$  9.46$  7.42$
|556>   Q  0.6645  6.94$  9.03$  15.76$
|557>   Q  0.6645  5.72$  9.26$  16.71$
|558>   Q  -1.3290  6.13$  9.02$  16$
|559>   Q  0.6645  4.71$  13.87$  1.91$
|560>   Q  0.6645  3.53$  14.83$  1.72$
|561>   Q  -1.3290  3.89$  14.06$  1.83$
|562>   Q  0.6645  10.92$  11.69$  19.32$
|563>   Q  0.6645  9.42$  11.16$  19.48$
|564>   Q  -1.3290  10.21$  11.43$  19.73$
|565>   Q  0.6645  7.89$  7.88$  6.33$
|566>   Q  0.6645  9.33$  7.55$  6.23$
|567>   Q  -1.3290  8.53$  7.43$  6.04$
|568>   Q  0.6645  16.66$  16.86$  5.72$
|569>   Q  0.6645  15.45$  17.13$  4.92$
|570>   Q  -1.3290  15.88$  17.09$  5.63$
|571>   Q  0.6645  14.26$  9.66$  16.66$
|572>   Q  0.6645  14.21$  10.37$  18.09$
|573>   Q  -1.3290  14.11$  10.31$  17.25$
|574>   Q  0.6645  9.94$  18.67$  15.69$
|575>   Q  0.6645  8.99$  17.61$  16.23$
|576>   Q  -1.3290  9.38$  18.37$  16.24$
|577>   Q  0.6645  10.87$  2.63$  8.74$
|578>   Q  0.6645  12.19$  3.51$  8.37$
|579>   Q  -1.3290  11.69$  2.84$  8.61$
|580>   Q  0.6645  5.54$  14.93$  10.62$
|581>   Q  0.6645  6.31$  16.12$  10.29$
|582>   Q  -1.3290  5.64$  15.75$  10.61$
|583>   Q  0.6645  12.12$  17.02$  16.34$
|584>   Q  0.6645  12.31$  17.42$  14.9$
|585>   Q  -1.3290  12.43$  16.94$  15.55$
|586>   Q  0.6645  16.84$  8.14$  8.18$
|587>   Q  0.6645  15.48$  8.72$  7.62$
|588>   Q  -1.3290  16.06$  8.1$  7.86$
|589>   Q  0.6645  17.63$  2.94$  17.98$
|590>   Q  0.6645  17.78$  4.52$  17.89$
|591>   Q  -1.3290  17.84$  3.72$  18.23$
|592>   Q  0.6645  19.66$  5.89$  19.32$
|593>   Q  0.6645  19.06$  6.96$  18.31$
|594>   Q  -1.3290  19.63$  6.42$  18.6$
|595>   Q  0.6645  12.42$  18.59$  8.79$
|596>   Q  0.6645  13.37$  18.85$  7.7$
|597>   Q  -1.3290  12.73$  18.46$  8.06$
|598>   Q  0.6645  6.6$  19.07$  9.04$
|599>   Q  0.6645  6.64$  18.54$  7.63$
|600>   Q  -1.3290  6.95$  18.76$  8.36$
|601>   Q  0.6645  10.11$  5.21$  6.07$
|602>   Q  0.6645  10.04$  4.48$  4.71$
|603>   Q  -1.3290  10.39$  4.97$  5.31$
|604>   Q  0.6645  11.35$  17.97$  6.48$
|605>   Q  0.6645  10.87$  18.24$  5.02$
|606>   Q  -1.3290  10.84$  17.91$  5.82$
|607>   Q  0.6645  7.68$  18.47$  12.98$
|608>   Q  0.6645  6.54$  19.4$  13.6$
|609>   Q  -1.3290  7.33$  19.2$  13.28$
|610>   Q  0.6645  16.12$  7.61$  3.56$
|611>   Q  0.6645  14.75$  7.27$  4$
|612>   Q  -1.3290  15.32$  7.77$  3.68$
|613>   Q  0.6645  15.01$  18.88$  9.81$
|614>   Q  0.6645  15.78$  20.16$  9.19$
|615>   Q  -1.3290  15.12$  19.71$  9.54$
|616>   Q  0.6645  2.81$  10.97$  15.85$
|617>   Q  0.6645  2.42$  12.38$  16.27$
|618>   Q  -1.3290  2.78$  11.64$  16.38$
|619>   Q  0.6645  17.05$  7.72$  18.6$
|620>   Q  0.6645  17.57$  7.36$  17.15$
|621>   Q  -1.3290  17.45$  7.88$  17.82$
|622>   Q  0.6645  4.34$  12.75$  9.9$
|623>   Q  0.6645  4.49$  13.44$  8.51$
|624>   Q  -1.3290  4.69$  13.26$  9.33$
|625>   Q  0.6645  7.06$  8.68$  3.16$
|626>   Q  0.6645  5.73$  8.87$  2.27$
|627>   Q  -1.3290  6.24$  8.92$  3.02$
|628>   Q  0.6645  12.05$  5.8$  4.48$
|629>   Q  0.6645  13.01$  5.21$  3.32$
|630>   Q  -1.3290  12.73$  5.73$  3.96$
|631>   Q  0.6645  15.07$  13.12$  4.88$
|632>   Q  0.6645  15.93$  13.78$  5.97$
|633>   Q  -1.3290  15.19$  13.54$  5.6$
|634>   Q  0.6645  11.08$  13.82$  2.46$
|635>   Q  0.6645  10.54$  12.44$  3.04$
|636>   Q  -1.3290  10.8$  12.99$  2.44$
|637>   Q  0.6645  9.27$  6.6$  1.03$
|638>   Q  0.6645  7.88$  7.27$  0.8$
|639>   Q  -1.3290  8.46$  6.77$  1.2$
|640>   Q  0.6645  4.11$  12.32$  13.87$
|641>   Q  0.6645  2.73$  13.04$  14.33$
|642>   Q  -1.3290  3.51$  12.96$  13.98$
|643>   Q  0.6645  11.79$  19.43$  3.48$
|644>   Q  0.6645  10.27$  19.27$  2.88$
|645>   Q  -1.3290  10.97$  19.08$  3.37$
|646>   Q  0.6645  16.21$  19.32$  14.67$
|647>   Q  0.6645  15.24$  18.09$  14.75$
|648>   Q  -1.3290  15.59$  18.82$  15.05$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.880000   10.910000    9.180000
  H     10.920000   10.040000    8.450000
  H     11.890000   11.210000    9.550000
  C      9.860000   10.670000   10.280000
  H      9.420000   11.560000   10.580000
  H      9.130000   10.010000    9.920000
  C     10.390000   10.040000   11.560000
  H     10.470000    8.960000   11.330000
  H      9.720000   10.180000   12.370000
  C     11.750000   10.570000   12.110000
  H     11.510000   11.410000   12.780000
  H     12.260000   11.110000   11.250000
  O     12.570000    9.540000   12.650000
  H     12.180000    9.180000   13.400000
  O     10.400000   11.960000    8.300000
  H     10.250000   12.740000    8.800000
  O     10.640000   14.060000   11.920000
  H     10.400000   14.320000   11.040000
  H     11.590000   14.240000   12.010000
  O      9.250000   13.680000   14.320000
  H      9.360000   12.720000   14.410000
  H      9.650000   13.800000   13.440000
  O      6.180000   10.460000   11.320000
  H      6.370000   10.410000   12.250000
  H      6.420000    9.590000   10.970000
  O      9.270000    7.050000    9.330000
  H     10.160000    7.090000    9.740000
  H      8.730000    7.190000   10.080000
  O     10.740000    7.900000   15.410000
  H     11.230000    8.080000   16.240000
  H     11.380000    7.360000   14.990000
  O     13.950000    8.130000   10.720000
  H     14.600000    7.730000   11.360000
  H     13.480000    8.810000   11.190000
  O     12.580000    6.410000   14.160000
  H     13.550000    6.270000   14.100000
  H     12.400000    5.930000   15.010000
  O      8.470000    5.570000   11.860000
  H      8.130000    5.100000   11.070000
  H      9.400000    5.470000   11.830000
  O     11.260000    8.710000   18.080000
  H     10.690000    9.460000   18.340000
  H     12.130000    8.940000   18.450000
  O      9.050000    5.160000    7.520000
  H      9.170000    5.810000    8.210000
  H      8.410000    5.560000    6.890000
  O      8.130000   11.680000    6.490000
  H      8.950000   11.810000    6.990000
  H      8.480000   11.540000    5.590000
  O      6.970000    7.840000   10.250000
  H      7.130000    8.010000    9.290000
  H      6.100000    7.390000   10.260000
  O     13.420000   13.790000   12.430000
  H     13.560000   14.700000   12.680000
  H     14.220000   13.320000   12.660000
  O      6.580000   13.980000   14.940000
  H      6.190000   14.510000   14.260000
  H      7.470000   13.640000   14.690000
  O     15.310000   10.310000   13.020000
  H     15.830000   10.140000   12.220000
  H     14.360000   10.110000   12.940000
  O     10.940000    7.800000    6.940000
  H     10.900000    7.880000    7.950000
  H     11.320000    8.620000    6.690000
  O      9.720000   14.550000    9.350000
  H      9.820000   14.740000    8.380000
  H      8.820000   14.270000    9.540000
  O      3.670000   11.760000   11.070000
  H      3.680000   12.490000   11.710000
  H      4.550000   11.370000   11.220000
  O     11.910000    6.640000    9.530000
  H     12.700000    7.120000    9.910000
  H     12.280000    6.390000    8.680000
  O     11.180000    5.110000   11.920000
  H     11.530000    5.480000   11.130000
  H     11.680000    5.540000   12.610000
  O     14.000000   13.480000    9.610000
  H     14.090000   14.280000    9.080000
  H     13.540000   13.840000   10.390000
  O     12.030000   10.340000    6.110000
  H     12.950000   10.260000    6.050000
  H     11.960000   11.230000    6.460000
  O     10.090000   15.020000    6.640000
  H     10.430000   15.840000    6.320000
  H     10.790000   14.440000    6.520000
  O     12.190000   13.140000    6.540000
  H     13.150000   13.230000    6.380000
  H     12.050000   13.050000    7.490000
  O      7.500000   13.150000    9.950000
  H      7.430000   12.470000   10.630000
  H      6.660000   12.910000    9.500000
  O      9.140000   15.870000   16.210000
  H      8.360000   15.450000   16.710000
  H      9.180000   15.310000   15.440000
  O      5.150000   10.530000   13.940000
  H      4.720000    9.810000   13.550000
  H      5.570000   10.040000   14.610000
  O      8.130000    8.560000   14.590000
  H      7.540000    7.930000   14.170000
  H      8.980000    8.140000   14.780000
  O     11.720000   13.950000   15.520000
  H     10.790000   13.830000   15.250000
  H     12.130000   14.830000   15.220000
  O     12.040000    5.080000   16.570000
  H     11.290000    5.540000   16.840000
  H     12.810000    5.520000   16.990000
  O     12.740000   16.460000   12.640000
  H     11.970000   16.800000   12.150000
  H     13.470000   16.820000   12.150000
  O      9.500000   10.950000   15.100000
  H      9.050000   10.220000   14.770000
  H     10.210000   10.600000   15.620000
  Q     15.050000   11.100000    7.440000
  Q     15.360000   10.280000    6.230000
  Q     14.910000   10.460000    6.960000
  Q      3.030000   16.650000   12.360000
  Q      3.610000   16.190000   10.970000
  Q      3.010000   16.450000   11.540000
  Q     13.660000   13.450000   16.150000
  Q     14.410000   12.410000   16.900000
  Q     14.230000   13.180000   16.740000
  Q     18.430000    8.360000   12.630000
  Q     18.930000    6.780000   12.430000
  Q     18.590000    7.620000   12.220000
  Q      8.400000   15.260000    5.440000
  Q      7.260000   14.770000    4.630000
  Q      7.720000   15.370000    4.980000
  Q     15.700000   13.700000    0.110000
  Q     15.240000   13.560000    1.490000
  Q     15.300000   13.930000    0.770000
  Q      4.390000    3.890000    6.160000
  Q      5.220000    4.630000    5.080000
  Q      4.990000    3.980000    5.560000
  Q      8.520000    7.280000   19.990000
  Q      8.940000    8.560000   20.840000
  Q      8.400000    7.990000   20.470000
  Q      3.720000   15.270000    4.340000
  Q      3.440000   16.780000    4.280000
  Q      3.910000   16.100000    4.320000
  Q      7.590000    5.030000    1.500000
  Q      6.750000    5.000000    2.750000
  Q      7.250000    4.650000    2.160000
  Q      8.290000   12.240000   -0.060000
  Q      9.020000   12.880000    1.120000
  Q      8.350000   12.590000    0.700000
  Q      4.140000   16.580000   15.130000
  Q      3.890000   17.900000   15.860000
  Q      3.680000   17.150000   15.530000
  Q      4.440000    4.350000    8.440000
  Q      5.230000    3.260000    7.680000
  Q      4.850000    3.640000    8.370000
  Q     18.800000    3.430000   14.990000
  Q     20.240000    3.540000   15.480000
  Q     19.530000    3.870000   15.230000
  Q      1.980000    8.370000    8.140000
  Q      2.120000    8.480000    6.700000
  Q      2.360000    8.200000    7.450000
  Q     15.420000   11.620000    3.530000
  Q     14.270000   12.050000    2.740000
  Q     14.970000   12.190000    3.120000
  Q      4.700000    5.580000   11.230000
  Q      3.720000    6.460000   10.390000
  Q      4.460000    6.240000   10.750000
  Q      3.310000   12.400000    2.530000
  Q      3.470000   11.180000    3.550000
  Q      3.090000   11.650000    2.950000
  Q     15.010000    5.680000   18.360000
  Q     14.480000    7.110000   18.530000
  Q     14.640000    6.410000   18.110000
  Q      3.900000    9.400000    7.910000
  Q      4.580000   10.010000    6.710000
  Q      4.480000    9.890000    7.520000
  Q     12.470000    2.110000   10.560000
  Q     12.130000    3.240000   11.630000
  Q     12.390000    2.460000   11.370000
  Q     18.260000   12.240000    6.210000
  Q     19.060000   11.100000    5.470000
  Q     18.450000   11.440000    5.960000
  Q      8.790000   16.170000    9.720000
  Q      7.980000   17.450000    9.330000
  Q      8.250000   16.840000    9.860000
  Q     18.490000   11.900000   12.670000
  Q     19.050000   13.270000   12.250000
  Q     18.640000   12.740000   12.750000
  Q     15.330000   12.520000    9.440000
  Q     16.190000   11.400000    9.920000
  Q     16.000000   12.040000    9.430000
  Q     18.210000   14.310000    7.470000
  Q     17.150000   13.140000    7.860000
  Q     17.580000   13.720000    7.370000
  Q     11.780000    3.640000   15.560000
  Q     10.680000    3.580000   14.410000
  Q     11.430000    3.370000   14.830000
  Q     11.700000   19.580000   14.860000
  Q     10.990000   19.410000   13.500000
  Q     11.080000   19.330000   14.340000
  Q      8.950000    4.850000   15.310000
  Q      8.630000    4.900000   13.740000
  Q      8.910000    4.570000   14.480000
  Q     15.520000    2.980000    8.220000
  Q     16.550000    3.730000    7.320000
  Q     16.230000    3.080000    7.750000
  Q      9.610000   15.000000   20.670000
  Q      9.300000   16.430000   20.370000
  Q      9.140000   15.630000   20.330000
  Q      3.220000    5.660000   14.830000
  Q      4.640000    6.040000   15.490000
  Q      4.070000    5.820000   14.850000
  Q     15.720000   10.880000   14.600000
  Q     16.170000   10.940000   16.090000
  Q     16.210000   11.170000   15.300000
  Q     13.480000    9.940000    1.420000
  Q     14.090000    8.830000    2.320000
  Q     13.730000    9.160000    1.600000
  Q      7.970000   15.330000    0.610000
  Q      8.960000   15.720000    1.660000
  Q      8.220000   15.770000    1.270000
  Q     15.150000    0.970000    9.230000
  Q     13.730000    1.230000    8.700000
  Q     14.420000    1.380000    9.160000
  Q     12.230000   12.070000    1.480000
  Q     13.480000   12.200000    0.440000
  Q     13.010000   11.900000    1.110000
  Q     19.000000   16.250000    8.420000
  Q     20.210000   15.440000    8.090000
  Q     19.440000   15.550000    8.390000
  Q     13.280000    7.830000   20.650000
  Q     13.770000    9.300000   20.760000
  Q     13.450000    8.620000   20.360000
  Q     11.260000    1.550000   15.120000
  Q     11.800000    0.120000   15.590000
  Q     11.230000    0.730000   15.440000
  Q     17.930000   18.120000    9.970000
  Q     17.750000   17.180000   11.100000
  Q     17.460000   17.740000   10.530000
  Q     13.650000    0.780000   16.530000
  Q     13.850000    1.590000   17.790000
  Q     13.500000    1.440000   17.060000
  Q      2.980000    8.330000   14.740000
  Q      1.920000    8.570000   15.990000
  Q      2.290000    8.630000   15.180000
  Q     19.780000   12.440000   14.450000
  Q     20.940000   11.380000   14.820000
  Q     20.560000   12.190000   14.700000
  Q      1.440000   13.800000   10.670000
  Q      2.010000   14.790000   11.620000
  Q      1.530000   14.130000   11.410000
  Q     16.430000    7.010000   11.920000
  Q     15.620000    5.790000   11.870000
  Q     15.770000    6.580000   12.070000
  Q     17.060000   17.430000   18.960000
  Q     15.640000   17.000000   18.180000
  Q     16.200000   17.500000   18.690000
  Q     19.150000    9.880000   13.960000
  Q     17.740000   10.430000   14.310000
  Q     18.320000   10.060000   13.820000
  Q      4.510000   16.200000    8.450000
  Q      3.630000   15.970000    7.220000
  Q      4.030000   16.450000    7.800000
  Q     14.200000   16.560000   14.140000
  Q     15.440000   15.640000   13.710000
  Q     15.040000   16.380000   13.960000
  Q      1.470000    6.480000   10.270000
  Q      1.680000    7.460000   11.460000
  Q      1.860000    6.790000   10.980000
  Q     14.490000   16.550000   10.130000
  Q     15.620000   17.360000   10.810000
  Q     14.800000   17.140000   10.680000
  Q      2.940000    6.370000    7.350000
  Q      2.510000    4.900000    7.020000
  Q      2.910000    5.520000    7.450000
  Q     10.620000   13.250000   20.980000
  Q     11.380000   14.430000   20.170000
  Q     10.970000   14.010000   20.830000
  Q      1.880000   13.020000    8.510000
  Q      0.400000   12.550000    8.840000
  Q      1.150000   12.980000    8.930000
  Q      4.000000   13.500000    6.400000
  Q      2.530000   13.750000    6.360000
  Q      3.270000   13.700000    6.760000
  Q      2.330000   10.510000   10.040000
  Q      0.930000   10.440000    9.700000
  Q      1.660000   10.110000    9.820000
  Q      6.070000   12.210000   18.970000
  Q      6.330000   13.190000   20.130000
  Q      6.300000   12.440000   19.750000
  Q     12.100000    5.340000   20.930000
  Q     12.060000    6.390000   22.050000
  Q     12.290000    6.080000   21.310000
  Q      8.830000    3.920000    2.900000
  Q      9.070000    2.560000    3.450000
  Q      9.300000    3.320000    3.230000
  Q      9.370000    7.920000    2.900000
  Q      8.770000    8.060000    4.320000
  Q      9.030000    8.330000    3.560000
  Q     17.810000    3.180000   11.050000
  Q     17.880000    4.220000   12.190000
  Q     17.520000    3.610000   11.730000
  Q      5.780000   12.720000    4.640000
  Q      5.990000   12.310000    6.150000
  Q      5.560000   12.580000    5.450000
  Q     13.700000   16.360000    3.260000
  Q     15.130000   16.780000    2.570000
  Q     14.370000   16.860000    3.030000
  Q      8.140000    1.370000    5.620000
  Q      8.160000    1.660000    7.070000
  Q      7.820000    1.320000    6.390000
  Q      5.630000   16.660000    3.140000
  Q      6.860000   16.920000    2.280000
  Q      6.070000   17.050000    2.540000
  Q     11.640000    3.250000   20.200000
  Q     11.730000    3.580000   18.680000
  Q     11.730000    3.740000   19.510000
  Q     15.500000    4.800000   20.380000
  Q     16.240000    4.190000   19.190000
  Q     15.570000    4.460000   19.620000
  Q     10.340000    7.010000   18.800000
  Q     10.460000    5.630000   19.450000
  Q     10.110000    6.210000   18.950000
  Q     18.190000    9.680000   17.650000
  Q     18.880000   10.750000   18.420000
  Q     18.500000   10.440000   17.740000
  Q      5.920000    6.950000   16.960000
  Q      6.190000    5.500000   17.210000
  Q      5.690000    6.170000   17.110000
  Q      0.540000    9.220000   12.380000
  Q      1.210000    8.520000   13.530000
  Q      0.670000    8.570000   12.880000
  Q      6.170000    8.320000   19.920000
  Q      5.130000    7.690000   19.150000
  Q      5.650000    8.310000   19.310000
  Q     14.800000    6.380000    6.510000
  Q     14.130000    5.670000    5.350000
  Q     14.700000    5.790000    5.950000
  Q      6.980000    6.540000   12.500000
  Q      6.060000    6.120000   13.650000
  Q      6.510000    6.660000   13.190000
  Q     16.770000   13.570000   13.250000
  Q     16.110000   13.060000   14.460000
  Q     16.240000   13.650000   13.880000
  Q     -0.170000   12.060000   12.830000
  Q      0.870000   11.550000   11.860000
  Q      0.130000   11.520000   12.220000
  Q      3.390000    6.870000   17.830000
  Q      2.690000    8.100000   18.510000
  Q      2.770000    7.430000   17.980000
  Q      4.860000   11.910000   16.640000
  Q      6.180000   12.670000   16.420000
  Q      5.650000   12.110000   16.810000
  Q     11.590000    8.210000    1.540000
  Q     11.760000    6.880000    2.450000
  Q     11.450000    7.380000    1.820000
  Q      4.550000    7.830000   13.410000
  Q      3.740000    7.580000   12.130000
  Q      4.090000    8.110000   12.750000
  Q      4.330000    5.650000    3.250000
  Q      5.250000    6.690000    3.470000
  Q      5.000000    5.930000    3.580000
  Q     17.260000    9.430000   10.390000
  Q     15.810000    9.120000   10.120000
  Q     16.440000    9.460000   10.580000
  Q     19.480000    7.480000    7.340000
  Q     19.020000    6.020000    7.320000
  Q     19.580000    6.630000    7.310000
  Q     13.730000   16.730000    8.230000
  Q     14.880000   15.940000    7.710000
  Q     14.250000   16.080000    8.240000
  Q      5.090000    9.460000    4.530000
  Q      3.580000    8.980000    4.930000
  Q      4.280000    9.490000    4.900000
  Q     11.010000   20.580000    9.170000
  Q     11.460000   20.480000   10.630000
  Q     11.370000   20.210000    9.820000
  Q     18.030000   14.430000   16.730000
  Q     18.090000   12.820000   17.080000
  Q     17.900000   13.650000   17.170000
  Q     11.850000   12.600000   16.900000
  Q     12.560000   11.350000   17.510000
  Q     11.900000   11.840000   17.310000
  Q     15.530000   14.870000   16.900000
  Q     15.230000   16.140000   16.100000
  Q     15.550000   15.700000   16.760000
  Q      8.220000    4.080000   17.370000
  Q      8.470000    5.450000   17.830000
  Q      8.250000    4.890000   17.270000
  Q      4.710000    4.420000   13.170000
  Q      5.970000    3.780000   12.640000
  Q      5.210000    4.100000   12.590000
  Q     14.420000    2.930000   15.820000
  Q     14.650000    2.170000   14.560000
  Q     14.730000    2.860000   15.050000
  Q      8.090000   19.310000    4.930000
  Q      6.710000   19.210000    4.370000
  Q      7.550000   19.200000    4.340000
  Q      7.710000   13.270000   18.590000
  Q      9.020000   14.120000   18.430000
  Q      8.310000   13.730000   18.190000
  Q     18.320000    9.680000    7.260000
  Q     19.070000    9.470000    8.670000
  Q     18.820000    9.280000    7.830000
  Q     15.440000    3.800000   11.140000
  Q     13.930000    4.160000   10.920000
  Q     14.780000    4.300000   10.930000
  Q      6.400000   11.140000    3.030000
  Q      6.890000   12.260000    2.050000
  Q      6.430000   11.940000    2.700000
  Q     12.140000    3.780000    5.610000
  Q     12.060000    2.490000    6.420000
  Q     12.470000    3.070000    5.950000
  Q     10.420000   15.870000   17.430000
  Q     10.810000   16.700000   18.690000
  Q     10.890000   16.090000   18.080000
  Q     17.810000   16.210000   15.630000
  Q     17.420000   14.960000   14.920000
  Q     17.960000   15.450000   15.300000
  Q      9.830000   10.280000    3.760000
  Q     10.610000   10.720000    4.970000
  Q     10.110000   10.850000    4.310000
  Q     19.450000    8.770000   10.810000
  Q     20.060000   10.230000   10.770000
  Q     19.570000    9.560000   10.520000
  Q      9.620000   17.540000   11.330000
  Q     10.520000   18.690000   10.920000
  Q     10.290000   18.040000   11.410000
  Q     11.590000   22.500000   12.170000
  Q     11.600000   21.420000   13.190000
  Q     11.400000   21.760000   12.490000
  Q     10.800000    0.920000    7.460000
  Q     10.410000   -0.520000    6.760000
  Q     10.870000    0.190000    6.990000
  Q      3.710000   18.410000    8.610000
  Q      4.130000   19.910000    8.380000
  Q      3.710000   19.250000    8.760000
  Q     12.650000   21.170000    7.370000
  Q     13.690000   20.720000    8.470000
  Q     13.440000   21.030000    7.700000
  Q     16.690000    5.380000    6.170000
  Q     17.830000    4.670000    5.500000
  Q     17.430000    5.010000    6.160000
  Q      7.750000    4.950000    9.040000
  Q      6.570000    4.040000    9.720000
  Q      7.390000    4.280000    9.510000
  Q     16.830000    5.600000   15.780000
  Q     18.320000    5.110000   16.130000
  Q     17.530000    5.430000   16.300000
  Q      8.370000   19.800000    7.260000
  Q      9.270000   18.890000    6.260000
  Q      8.960000   19.620000    6.660000
  Q      8.910000    1.380000    9.210000
  Q      8.570000    2.760000    8.850000
  Q      9.000000    2.070000    8.750000
  Q     16.530000    7.700000   20.960000
  Q     17.290000    6.350000   20.700000
  Q     16.840000    7.060000   20.520000
  Q     13.860000    4.800000    7.310000
  Q     14.350000    4.750000    8.840000
  Q     13.800000    4.760000    8.170000
  Q     17.100000   13.320000   19.040000
  Q     17.850000   12.480000   20.020000
  Q     17.240000   13.040000   19.820000
  Q      5.360000   20.070000   10.840000
  Q      6.820000   19.660000   11.120000
  Q      6.190000   20.080000   10.740000
  Q     15.310000    8.900000   14.660000
  Q     15.150000    7.690000   15.570000
  Q     15.060000    8.500000   15.340000
  Q     14.820000    0.710000   12.300000
  Q     13.710000    1.640000   12.770000
  Q     14.270000    1.010000   12.860000
  Q     20.130000    9.810000   16.400000
  Q     20.650000    8.960000   15.280000
  Q     20.580000    9.650000   15.740000
  Q     19.820000    4.410000   11.940000
  Q     19.800000    5.070000   13.420000
  Q     19.570000    4.920000   12.600000
  Q      6.640000   17.350000    5.680000
  Q      5.300000   17.500000    6.320000
  Q      6.020000   17.780000    6.060000
  Q     18.160000   16.120000   13.300000
  Q     19.050000   15.730000   12.030000
  Q     18.500000   16.210000   12.520000
  Q      8.130000   10.430000   17.790000
  Q      7.350000    9.590000   18.870000
  Q      7.900000   10.160000   18.570000
  Q     20.480000    7.400000   13.700000
  Q     20.770000    6.840000   15.140000
  Q     20.320000    7.220000   14.550000
  Q     12.600000   15.390000   18.600000
  Q     13.510000   14.130000   18.750000
  Q     13.110000   14.830000   19.020000
  Q     20.150000   14.950000   10.370000
  Q     21.160000   14.470000   11.340000
  Q     20.400000   14.540000   11.070000
  Q     15.580000    9.680000    0.810000
  Q     17.170000    9.910000    0.860000
  Q     16.390000    9.680000    0.500000
  Q      5.920000   15.290000   18.080000
  Q      6.090000   15.120000   16.620000
  Q      6.040000   15.580000   17.300000
  Q     15.370000   12.140000   20.180000
  Q     15.620000   10.700000   20.200000
  Q     15.100000   11.360000   20.170000
  Q     18.310000    8.020000    2.950000
  Q     18.680000    7.260000    4.190000
  Q     18.170000    7.460000    3.560000
  Q     10.620000   10.090000   21.250000
  Q     11.350000    8.750000   21.000000
  Q     10.740000    9.260000   21.300000
  Q     16.240000    9.520000    4.350000
  Q     16.960000   10.580000    5.160000
  Q     16.330000   10.260000    4.740000
  Q     10.540000   16.310000    3.150000
  Q     11.300000   16.070000    1.840000
  Q     10.870000   15.850000    2.520000
  Q     15.730000    6.240000   13.990000
  Q     15.200000    4.820000   14.680000
  Q     15.410000    5.700000   14.650000
  Q     17.430000    2.440000   13.440000
  Q     16.930000    2.370000   14.850000
  Q     17.500000    2.280000   14.250000
  Q      4.250000   14.730000   13.310000
  Q      5.140000   15.740000   12.500000
  Q      4.800000   15.410000   13.210000
  Q      7.430000    1.620000   13.750000
  Q      7.640000    3.080000   14.180000
  Q      7.190000    2.420000   13.940000
  Q      6.270000    9.500000    7.510000
  Q      7.520000   10.070000    7.160000
  Q      7.090000    9.460000    7.420000
  Q      6.940000    9.030000   15.760000
  Q      5.720000    9.260000   16.710000
  Q      6.130000    9.020000   16.000000
  Q      4.710000   13.870000    1.910000
  Q      3.530000   14.830000    1.720000
  Q      3.890000   14.060000    1.830000
  Q     10.920000   11.690000   19.320000
  Q      9.420000   11.160000   19.480000
  Q     10.210000   11.430000   19.730000
  Q      7.890000    7.880000    6.330000
  Q      9.330000    7.550000    6.230000
  Q      8.530000    7.430000    6.040000
  Q     16.660000   16.860000    5.720000
  Q     15.450000   17.130000    4.920000
  Q     15.880000   17.090000    5.630000
  Q     14.260000    9.660000   16.660000
  Q     14.210000   10.370000   18.090000
  Q     14.110000   10.310000   17.250000
  Q      9.940000   18.670000   15.690000
  Q      8.990000   17.610000   16.230000
  Q      9.380000   18.370000   16.240000
  Q     10.870000    2.630000    8.740000
  Q     12.190000    3.510000    8.370000
  Q     11.690000    2.840000    8.610000
  Q      5.540000   14.930000   10.620000
  Q      6.310000   16.120000   10.290000
  Q      5.640000   15.750000   10.610000
  Q     12.120000   17.020000   16.340000
  Q     12.310000   17.420000   14.900000
  Q     12.430000   16.940000   15.550000
  Q     16.840000    8.140000    8.180000
  Q     15.480000    8.720000    7.620000
  Q     16.060000    8.100000    7.860000
  Q     17.630000    2.940000   17.980000
  Q     17.780000    4.520000   17.890000
  Q     17.840000    3.720000   18.230000
  Q     19.660000    5.890000   19.320000
  Q     19.060000    6.960000   18.310000
  Q     19.630000    6.420000   18.600000
  Q     12.420000   18.590000    8.790000
  Q     13.370000   18.850000    7.700000
  Q     12.730000   18.460000    8.060000
  Q      6.600000   19.070000    9.040000
  Q      6.640000   18.540000    7.630000
  Q      6.950000   18.760000    8.360000
  Q     10.110000    5.210000    6.070000
  Q     10.040000    4.480000    4.710000
  Q     10.390000    4.970000    5.310000
  Q     11.350000   17.970000    6.480000
  Q     10.870000   18.240000    5.020000
  Q     10.840000   17.910000    5.820000
  Q      7.680000   18.470000   12.980000
  Q      6.540000   19.400000   13.600000
  Q      7.330000   19.200000   13.280000
  Q     16.120000    7.610000    3.560000
  Q     14.750000    7.270000    4.000000
  Q     15.320000    7.770000    3.680000
  Q     15.010000   18.880000    9.810000
  Q     15.780000   20.160000    9.190000
  Q     15.120000   19.710000    9.540000
  Q      2.810000   10.970000   15.850000
  Q      2.420000   12.380000   16.270000
  Q      2.780000   11.640000   16.380000
  Q     17.050000    7.720000   18.600000
  Q     17.570000    7.360000   17.150000
  Q     17.450000    7.880000   17.820000
  Q      4.340000   12.750000    9.900000
  Q      4.490000   13.440000    8.510000
  Q      4.690000   13.260000    9.330000
  Q      7.060000    8.680000    3.160000
  Q      5.730000    8.870000    2.270000
  Q      6.240000    8.920000    3.020000
  Q     12.050000    5.800000    4.480000
  Q     13.010000    5.210000    3.320000
  Q     12.730000    5.730000    3.960000
  Q     15.070000   13.120000    4.880000
  Q     15.930000   13.780000    5.970000
  Q     15.190000   13.540000    5.600000
  Q     11.080000   13.820000    2.460000
  Q     10.540000   12.440000    3.040000
  Q     10.800000   12.990000    2.440000
  Q      9.270000    6.600000    1.030000
  Q      7.880000    7.270000    0.800000
  Q      8.460000    6.770000    1.200000
  Q      4.110000   12.320000   13.870000
  Q      2.730000   13.040000   14.330000
  Q      3.510000   12.960000   13.980000
  Q     11.790000   19.430000    3.480000
  Q     10.270000   19.270000    2.880000
  Q     10.970000   19.080000    3.370000
  Q     16.210000   19.320000   14.670000
  Q     15.240000   18.090000   14.750000
  Q     15.590000   18.820000   15.050000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.560220   20.616912   17.347686
   1 H     1.0000    0     1.008   20.635809   18.972850   15.968186
   2 H     1.0000    0     1.008   22.468844   21.183830   18.046885
   3 C     6.0000    0    12.011   18.632700   20.163378   19.426385
   4 H     1.0000    0     1.008   17.801220   21.845234   19.993302
   5 H     1.0000    0     1.008   17.253200   18.916159   18.746083
   6 C     6.0000    0    12.011   19.634255   18.972850   21.845234
   7 H     1.0000    0     1.008   19.785433   16.931946   21.410597
   8 H     1.0000    0     1.008   18.368138   19.237412   23.375912
   9 C     6.0000    0    12.011   22.204282   19.974405   22.884583
  10 H     1.0000    0     1.008   21.750748   21.561775   24.150700
  11 H     1.0000    0     1.008   23.168042   20.994857   21.259419
  12 O     8.0000    0    15.999   23.753858   18.027987   23.905036
  13 H     1.0000    0     1.008   23.016864   17.347686   25.322330
  14 O     8.0000    0    15.999   19.653152   22.601125   15.684727
  15 H     1.0000    0     1.008   19.369693   24.075111   16.629590
  16 O     8.0000    0    15.999   20.106686   26.569549   22.525536
  17 H     1.0000    0     1.008   19.653152   27.060878   20.862577
  18 H     1.0000    0     1.008   21.901926   26.909700   22.695611
  19 O     8.0000    0    15.999   17.479967   25.851454   27.060878
  20 H     1.0000    0     1.008   17.687837   24.037316   27.230954
  21 H     1.0000    0     1.008   18.235857   26.078221   25.397919
  22 O     8.0000    0    15.999   11.678508   19.766535   21.391700
  23 H     1.0000    0     1.008   12.037555   19.672049   23.149145
  24 H     1.0000    0     1.008   12.132042   18.122474   20.730296
  25 O     8.0000    0    15.999   17.517761   13.322569   17.631145
  26 H     1.0000    0     1.008   19.199618   13.398158   18.405933
  27 H     1.0000    0     1.008   16.497309   13.587131   19.048439
  28 O     8.0000    0    15.999   20.295659   14.928836   29.120680
  29 H     1.0000    0     1.008   21.221624   15.268987   30.689152
  30 H     1.0000    0     1.008   21.505083   13.908384   28.326995
  31 O     8.0000    0    15.999   26.361680   15.363473   20.257864
  32 H     1.0000    0     1.008   27.590002   14.607583   21.467289
  33 H     1.0000    0     1.008   25.473508   16.648487   21.146035
  34 O     8.0000    0    15.999   23.772755   12.113145   26.758522
  35 H     1.0000    0     1.008   25.605789   11.848583   26.645138
  36 H     1.0000    0     1.008   23.432604   11.206076   28.364789
  37 O     8.0000    0    15.999   16.005980   10.525775   22.412152
  38 H     1.0000    0     1.008   15.363473    9.637603   20.919268
  39 H     1.0000    0     1.008   17.763426   10.336802   22.355460
  40 O     8.0000    0    15.999   21.278316   16.459515   34.166249
  41 H     1.0000    0     1.008   20.201172   17.876809   34.657577
  42 H     1.0000    0     1.008   22.922378   16.894152   34.865447
  43 O     8.0000    0    15.999   17.102022    9.750987   14.210741
  44 H     1.0000    0     1.008   17.328789   10.979309   15.514652
  45 H     1.0000    0     1.008   15.892597   10.506877   13.020213
  46 O     8.0000    0    15.999   15.363473   22.072001   12.264323
  47 H     1.0000    0     1.008   16.913049   22.317666   13.209186
  48 H     1.0000    0     1.008   16.024878   21.807440   10.563569
  49 O     8.0000    0    15.999   13.171391   14.815453   19.369693
  50 H     1.0000    0     1.008   13.473747   15.136706   17.555556
  51 H     1.0000    0     1.008   11.527329   13.965076   19.388590
  52 O     8.0000    0    15.999   25.360125   26.059323   23.489296
  53 H     1.0000    0     1.008   25.624686   27.778974   23.961727
  54 H     1.0000    0     1.008   26.871906   25.171152   23.923933
  55 O     8.0000    0    15.999   12.434398   26.418371   28.232508
  56 H     1.0000    0     1.008   11.697405   27.419926   26.947495
  57 H     1.0000    0     1.008   14.116254   25.775864   27.760077
  58 O     8.0000    0    15.999   28.931707   19.483076   24.604234
  59 H     1.0000    0     1.008   29.914365   19.161823   23.092453
  60 H     1.0000    0     1.008   27.136467   19.105131   24.453056
  61 O     8.0000    0    15.999   20.673604   14.739864   13.114699
  62 H     1.0000    0     1.008   20.598015   14.891042   15.023323
  63 H     1.0000    0     1.008   21.391700   16.289439   12.642268
  64 O     8.0000    0    15.999   18.368138   27.495515   17.668939
  65 H     1.0000    0     1.008   18.557111   27.854563   15.835905
  66 H     1.0000    0     1.008   16.667385   26.966392   18.027987
  67 O     8.0000    0    15.999    6.935295   22.223179   20.919268
  68 H     1.0000    0     1.008    6.954192   23.602679   22.128693
  69 H     1.0000    0     1.008    8.598254   21.486186   21.202727
  70 O     8.0000    0    15.999   22.506638   12.547782   18.009090
  71 H     1.0000    0     1.008   23.999522   13.454850   18.727186
  72 H     1.0000    0     1.008   23.205837   12.075350   16.402823
  73 O     8.0000    0    15.999   21.127138    9.656501   22.525536
  74 H     1.0000    0     1.008   21.788542   10.355699   21.032652
  75 H     1.0000    0     1.008   22.072001   10.469083   23.829447
  76 O     8.0000    0    15.999   26.456166   25.473508   18.160268
  77 H     1.0000    0     1.008   26.626241   26.985289   17.158713
  78 H     1.0000    0     1.008   25.586892   26.153810   19.634255
  79 O     8.0000    0    15.999   22.733405   19.539768   11.546227
  80 H     1.0000    0     1.008   24.471953   19.388590   11.432843
  81 H     1.0000    0     1.008   22.601125   21.221624   12.207631
  82 O     8.0000    0    15.999   19.067337   28.383687   12.547782
  83 H     1.0000    0     1.008   19.709844   29.933262   11.943069
  84 H     1.0000    0     1.008   20.390145   27.287645   12.321014
  85 O     8.0000    0    15.999   23.035762   24.831001   12.358809
  86 H     1.0000    0     1.008   24.849899   25.001077   12.056453
  87 H     1.0000    0     1.008   22.771200   24.660926   14.154049
  88 O     8.0000    0    15.999   14.172946   24.849899   18.802775
  89 H     1.0000    0     1.008   14.040665   23.564885   20.087789
  90 H     1.0000    0     1.008   12.585576   24.396364   17.952398
  91 O     8.0000    0    15.999   17.272097   29.989954   30.632461
  92 H     1.0000    0     1.008   15.798110   29.196269   31.577324
  93 H     1.0000    0     1.008   17.347686   28.931707   29.177372
  94 O     8.0000    0    15.999    9.732090   19.898816   26.342782
  95 H     1.0000    0     1.008    8.919507   18.538213   25.605789
  96 H     1.0000    0     1.008   10.525775   18.972850   27.608899
  97 O     8.0000    0    15.999   15.363473   16.176056   27.571104
  98 H     1.0000    0     1.008   14.248535   14.985528   26.777419
  99 H     1.0000    0     1.008   16.969741   15.382371   27.930152
 100 O     8.0000    0    15.999   22.147590   26.361680   29.328550
 101 H     1.0000    0     1.008   20.390145   26.134912   28.818324
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 106 O     8.0000    0    15.999   24.075111   31.104892   23.886138
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 109 O     8.0000    0    15.999   17.952398   20.692501   28.534865
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 242 Q     0.6645    0     0.000   39.570865   21.505083   28.005741
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 253 Q     0.6645    0     0.000   36.188255   18.670494   26.380577
 254 Q     0.6645    0     0.000   33.523742   19.709844   27.041981
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 256 Q     0.6645    0     0.000    8.522665   30.613563   15.968186
 257 Q     0.6645    0     0.000    6.859706   30.178926   13.643823
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 259 Q     0.6645    0     0.000   26.834111   31.293865   26.720728
 260 Q     0.6645    0     0.000   29.177372   29.555317   25.908145
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 329 Q     0.6645    0     0.000    9.694295   14.531994   36.188255
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 479 Q     0.6645    0     0.000   35.999283   29.725392   22.733405
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 487 Q     0.6645    0     0.000   23.810549   29.082885   35.148906
 488 Q     0.6645    0     0.000   25.530200   26.701830   35.432365
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 491 Q     0.6645    0     0.000   39.986605   27.344337   21.429494
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 500 Q     0.6645    0     0.000   29.517522   20.220070   38.172468
 501 Q    -1.3290    0     0.000   28.534865   21.467289   38.115776
 502 Q     0.6645    0     0.000   34.600886   15.155604    5.574692
 503 Q     0.6645    0     0.000   35.300084   13.719412    7.917953
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 505 Q     0.6645    0     0.000   20.068892   19.067337   40.156680
 506 Q     0.6645    0     0.000   21.448392   16.535104   39.684249
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 508 Q     0.6645    0     0.000   30.689152   17.990193    8.220309
 509 Q     0.6645    0     0.000   32.049755   19.993302    9.750987
 510 Q    -1.3290    0     0.000   30.859228   19.388590    8.957302
 511 Q     0.6645    0     0.000   19.917713   30.821433    5.952637
 512 Q     0.6645    0     0.000   21.353905   30.367899    3.477096
 513 Q    -1.3290    0     0.000   20.541323   29.952159    4.762110
 514 Q     0.6645    0     0.000   29.725392   11.791891   26.437269
 515 Q     0.6645    0     0.000   28.723837    9.108480   27.741180
 516 Q    -1.3290    0     0.000   29.120680   10.771439   27.684488
 517 Q     0.6645    0     0.000   32.937927    4.610932   25.397919
 518 Q     0.6645    0     0.000   31.993063    4.478651   28.062433
 519 Q    -1.3290    0     0.000   33.070207    4.308576   26.928597
 520 Q     0.6645    0     0.000    8.031336   27.835666   25.152255
 521 Q     0.6645    0     0.000    9.713192   29.744289   23.621577
 522 Q    -1.3290    0     0.000    9.070685   29.120680   24.963282
 523 Q     0.6645    0     0.000   14.040665    3.061356   25.983734
 524 Q     0.6645    0     0.000   14.437508    5.820356   26.796317
 525 Q    -1.3290    0     0.000   13.587131    4.573137   26.342782
 526 Q     0.6645    0     0.000   11.848583   17.952398   14.191843
 527 Q     0.6645    0     0.000   14.210741   19.029542   13.530439
 528 Q    -1.3290    0     0.000   13.398158   17.876809   14.021768
 529 Q     0.6645    0     0.000   13.114699   17.064227   29.782084
 530 Q     0.6645    0     0.000   10.809233   17.498864   31.577324
 531 Q    -1.3290    0     0.000   11.584021   17.045330   30.235618
 532 Q     0.6645    0     0.000    8.900610   26.210501    3.609377
 533 Q     0.6645    0     0.000    6.670733   28.024639    3.250329
 534 Q    -1.3290    0     0.000    7.351035   26.569549    3.458199
 535 Q     0.6645    0     0.000   20.635809   22.090899   36.509509
 536 Q     0.6645    0     0.000   17.801220   21.089344   36.811865
 537 Q    -1.3290    0     0.000   19.294104   21.599570   37.284297
 538 Q     0.6645    0     0.000   14.909939   14.891042   11.961966
 539 Q     0.6645    0     0.000   17.631145   14.267432   11.772994
 540 Q    -1.3290    0     0.000   16.119364   14.040665   11.413946
 541 Q     0.6645    0     0.000   31.482837   31.860783   10.809233
 542 Q     0.6645    0     0.000   29.196269   32.371009    9.297453
 543 Q    -1.3290    0     0.000   30.008851   32.295420   10.639158
 544 Q     0.6645    0     0.000   26.947495   18.254754   31.482837
 545 Q     0.6645    0     0.000   26.853008   19.596460   34.185146
 546 Q    -1.3290    0     0.000   26.664036   19.483076   32.597776
 547 Q     0.6645    0     0.000   18.783878   35.281187   29.649803
 548 Q     0.6645    0     0.000   16.988638   33.278077   30.670255
 549 Q    -1.3290    0     0.000   17.725631   34.714269   30.689152
 550 Q     0.6645    0     0.000   20.541323    4.969980   16.516206
 551 Q     0.6645    0     0.000   23.035762    6.632939   15.817008
 552 Q    -1.3290    0     0.000   22.090899    5.366822   16.270542
 553 Q     0.6645    0     0.000   10.469083   28.213611   20.068892
 554 Q     0.6645    0     0.000   11.924172   30.462385   19.445282
 555 Q    -1.3290    0     0.000   10.658055   29.763187   20.049994
 556 Q     0.6645    0     0.000   22.903481   32.163139   30.878125
 557 Q     0.6645    0     0.000   23.262529   32.919029   28.156919
 558 Q    -1.3290    0     0.000   23.489296   32.011961   29.385241
 559 Q     0.6645    0     0.000   31.822988   15.382371   15.457960
 560 Q     0.6645    0     0.000   29.252961   16.478412   14.399713
 561 Q    -1.3290    0     0.000   30.349002   15.306782   14.853247
 562 Q     0.6645    0     0.000   33.315872    5.555795   33.977276
 563 Q     0.6645    0     0.000   33.599331    8.541562   33.807201
 564 Q    -1.3290    0     0.000   33.712714    7.029781   34.449707
 565 Q     0.6645    0     0.000   37.152016   11.130487   36.509509
 566 Q     0.6645    0     0.000   36.018180   13.152494   34.600886
 567 Q    -1.3290    0     0.000   37.095324   12.132042   35.148906
 568 Q     0.6645    0     0.000   23.470399   35.130009   16.610693
 569 Q     0.6645    0     0.000   25.265638   35.621338   14.550891
 570 Q    -1.3290    0     0.000   24.056214   34.884344   15.231193
 571 Q     0.6645    0     0.000   12.472192   36.037077   17.083124
 572 Q     0.6645    0     0.000   12.547782   35.035523   14.418610
 573 Q    -1.3290    0     0.000   13.133597   35.451262   15.798110
 574 Q     0.6645    0     0.000   19.105131    9.845473   11.470638
 575 Q     0.6645    0     0.000   18.972850    8.465973    8.900610
 576 Q    -1.3290    0     0.000   19.634255    9.391939   10.034446
 577 Q     0.6645    0     0.000   21.448392   33.958379   12.245425
 578 Q     0.6645    0     0.000   20.541323   34.468605    9.486425
 579 Q    -1.3290    0     0.000   20.484631   33.844995   10.998206
 580 Q     0.6645    0     0.000   14.513097   34.903242   24.528645
 581 Q     0.6645    0     0.000   12.358809   36.660687   25.700275
 582 Q    -1.3290    0     0.000   13.851693   36.282742   25.095563
 583 Q     0.6645    0     0.000   30.462385   14.380816    6.727425
 584 Q     0.6645    0     0.000   27.873460   13.738309    7.558905
 585 Q    -1.3290    0     0.000   28.950604   14.683172    6.954192
 586 Q     0.6645    0     0.000   28.364789   35.678029   18.538213
 587 Q     0.6645    0     0.000   29.819878   38.096879   17.366583
 588 Q    -1.3290    0     0.000   28.572659   37.246502   18.027987
 589 Q     0.6645    0     0.000    5.310130   20.730296   29.952159
 590 Q     0.6645    0     0.000    4.573137   23.394810   30.745844
 591 Q    -1.3290    0     0.000    5.253439   21.996412   30.953714
 592 Q     0.6645    0     0.000   32.219831   14.588686   35.148906
 593 Q     0.6645    0     0.000   33.202488   13.908384   32.408803
 594 Q    -1.3290    0     0.000   32.975721   14.891042   33.674920
 595 Q     0.6645    0     0.000    8.201411   24.094008   18.708289
 596 Q     0.6645    0     0.000    8.484870   25.397919   16.081569
 597 Q    -1.3290    0     0.000    8.862816   25.057769   17.631145
 598 Q     0.6645    0     0.000   13.341467   16.402823    5.971535
 599 Q     0.6645    0     0.000   10.828131   16.761871    4.289678
 600 Q    -1.3290    0     0.000   11.791891   16.856357    5.706973
 601 Q     0.6645    0     0.000   22.771200   10.960412    8.465973
 602 Q     0.6645    0     0.000   24.585337    9.845473    6.273891
 603 Q    -1.3290    0     0.000   24.056214   10.828131    7.483315
 604 Q     0.6645    0     0.000   28.478173   24.793207    9.221864
 605 Q     0.6645    0     0.000   30.103337   26.040426   11.281665
 606 Q    -1.3290    0     0.000   28.704940   25.586892   10.582466
 607 Q     0.6645    0     0.000   20.938166   26.116015    4.648726
 608 Q     0.6645    0     0.000   19.917713   23.508193    5.744767
 609 Q    -1.3290    0     0.000   20.409042   24.547542    4.610932
 610 Q     0.6645    0     0.000   17.517761   12.472192    1.946418
 611 Q     0.6645    0     0.000   14.891042   13.738309    1.511781
 612 Q    -1.3290    0     0.000   15.987083   12.793446    2.267671
 613 Q     0.6645    0     0.000    7.766774   23.281426   26.210501
 614 Q     0.6645    0     0.000    5.158952   24.642029   27.079775
 615 Q    -1.3290    0     0.000    6.632939   24.490851   26.418371
 616 Q     0.6645    0     0.000   22.279871   36.717379    6.576247
 617 Q     0.6645    0     0.000   19.407487   36.415023    5.442411
 618 Q    -1.3290    0     0.000   20.730296   36.055975    6.368377
 619 Q     0.6645    0     0.000   30.632461   36.509509   27.722282
 620 Q     0.6645    0     0.000   28.799426   34.185146   27.873460
 621 Q    -1.3290    0     0.000   29.460830   35.564646   28.440378

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.136397817668     0.00000000     0.00000000
 H      1   2   0     1.116691542011   112.74811678     0.00000000
 C      1   2   3     1.519210321187   111.58071668   229.93195897
 H      4   1   2     1.037159582707   111.02074960   213.26833094
 H      4   1   2     1.047902667236   108.57044804   334.48059996
 C      4   1   2     1.521906698849   116.13914271    93.36929548
 H      7   4   1     1.107113363662   104.72943929   280.40742398
 H      7   4   1     1.060471593207   111.57592808   162.09049977
 C      7   4   1     1.559807680453   117.35760182    42.67294031
 H     10   7   4     1.100954131651   106.48493556    89.30560247
 H     10   7   4     1.136353818139   106.61414216   341.76247663
 O     10   7   4     1.422989810224   112.97299522   218.48140510
 H     13  10   7     0.918803569867   110.41216299   294.04065774
 O      1   2   3     1.451654228802   100.13546073   114.30478565
 H     15   1   2     0.938562730988   109.33050353   175.33991630
 O     11  10   7     2.918732601661   125.33753507   286.28991261
 H     17  11  10     0.948472456110   126.70443769     8.97175651
 H     17  11  10     0.971081870905    81.33727538   264.90044637
 O     17  11  10     2.799374930230    76.82931153   145.96097334
 H     20  17  11     0.970463806641    99.06226549   343.79986626
 H     20  17  11     0.974063652951     5.63340379   252.40660800
 O      6   4   1     3.296209944770   113.05177848   209.09947874
 H     23   6   4     0.950526170076   103.26661792   306.45063068
 H     23   6   4     0.967987603226    60.12112694   206.72216187
 O      8   7   4     3.014647574759   136.64538953   338.84387299
 H     26   8   7     0.980714025596    48.36118249   145.34837751
 H     26   8   7     0.934719209175    66.59341494   275.98558302
 O     14  13  10     2.784259327002   171.47157099    74.89026043
 H     29  14  13     0.980510071340   105.55970122   172.52780375
 H     29  14  13     0.936803074290    65.66996556    80.34655003
 O     13  10   7     2.759963767878   113.11324540    80.66079998
 H     32  13  10     0.996042167782    94.71145463   163.37897387
 H     32  13  10     0.950894315894    16.64229930    24.97721448
 O     31  29  14     1.741091611605   177.57558098   351.70146470
 H     35  31  29     0.981885940423   141.98114449    84.24332339
 H     35  31  29     0.992622788374    74.37452483   169.43952129
 O     28  26   8     2.420826305211   123.49031222   254.99680886
 H     38  28  26     0.980102035504    76.43755101   298.65456845
 H     38  28  26     0.935841866984    86.62936840    45.51366438
 O     30  29  14     1.945096398639   150.21870539   127.79202696
 H     41  30  29     0.977241014285   119.42340538   324.39802456
 H     41  30  29     0.972985097522   116.74885685   198.13618214
 O     26   8   7     2.626137848629   161.18633545   132.97633514
 H     44  26   8     0.955510334847     3.79485455    43.15504718
 H     44  26   8     0.983107318659   101.73510224   222.18369298
 O     15   1   2     2.916744760859   124.33885740    47.98977180
 H     47  15   1     0.969174906815     7.47696107   233.57091708
 H     47  15   1     0.975756117070   107.87785903   257.98506032
 O     28  26   8     1.883878977005   131.59102629   121.35234470
 H     50  28  26     0.987977732543    79.65281828   351.79968609
 H     50  28  26     0.979540708700   132.23562372    90.65110569
 O     19  17  11     1.930751149164   154.71572625   358.23996833
 H     53  19  17     0.954044024141    88.49746421   210.37479009
 H     53  19  17     0.955928867647   163.76927611     7.76646280
 O     20  17  11     2.757408203368   131.20851694   229.95863402
 H     56  20  17     0.946255779375   107.36407581   342.31405637
 H     56  20  17     0.984987309563    14.17635653    96.02501580
 O     13  10   7     2.870087106692   113.88249805   164.43472126
 H     59  13  10     0.969174906815   111.02334128   271.49982440
 H     59  13  10     0.974114982946     4.64811081    56.39707078
 O      2   1   3     2.701499583565   173.77898426    99.71116177
 H     62   2   1     1.013952661617    51.50233978   347.66469107
 H     62   2   1     0.937709976485    55.03580618   195.09220231
 O     18  17  11     1.836137249772   169.11632435    52.75452260
 H     65  18  17     0.993478736562   152.29307005   223.74238966
 H     65  18  17     0.961509230325    97.37107587    35.57547964
 O     23   6   4     2.837710344626   144.75943451    94.11586791
 H     68  23   6     0.970875893202   106.09740743   254.62845891
 H     68  23   6     0.974166310237     5.13664447   252.25624541
 O     27  26   8     1.819093180681   144.55587581   205.34383677
 H     71  27  26     0.999449848667   126.70637797   151.58692206
 H     71  27  26     0.960156237286   122.50175663    16.57457561
 O     40  38  28     1.818268407029   172.93724530   185.88634767
 H     74  40  38     0.939946807006   104.18102052   159.67886041
 H     74  40  38     0.954463199919   117.34932483   273.49528235
 O     53  19  17     2.895669180000    90.16909547   101.23021067
 H     77  53  19     0.963846460802   117.73327539    75.21095770
 H     77  53  19     0.974474217206    23.99008481    28.67746087
 O     64  62   2     1.949076704494   177.02169358   256.96844853
 H     80  64  62     0.925418824101   107.76709510   216.40509655
 H     80  64  62     0.958905626222   133.14513250    92.74188955
 O     66  65  18     1.782946998651   176.49149946    39.83505592
 H     83  66  65     0.943610088967   121.46585111   256.07728247
 H     83  66  65     0.916951470908    98.27859212     7.28815898
 O     85  83  66     1.910601999371   171.26301568     9.10600206
 H     86  85  83     0.977394495585   130.94585398   235.33916633
 H     86  85  83     0.964468765694    88.13408328   348.01791324
 O     67  65  18     1.779016582272   157.42713979   290.71582016
 H     89  67  65     0.964209520799   131.32977871    46.85564931
 H     89  67  65     0.982700361250   133.03599566   237.54579601
 O     20  17  11     2.894874781402   118.41862911   135.83047965
 H     92  20  17     1.017251198082    92.16018284   162.94898791
 H     92  20  17     0.952942810456    13.16936328    31.73157698
 O     24  23   6     2.087797882938   132.23376402   181.58087240
 H     95  24  23     0.924878370382    83.43103223    58.19453987
 H     95  24  23     0.930268778365   106.79194602   152.44610581
 O     29  14  13     2.814267222564    99.29354674   310.87734261
 H     98  29  14     0.959895827681   122.92947724   105.11282143
 H     98  29  14     0.966953980291    13.00196524   101.49580155
 O     20  17  11     2.759311508330    85.12895946    70.39873727
 H    101  20  17     0.975807358037     9.77075443   181.65863464
 H    101  20  17     1.016120071645   108.51387367    54.84134403
 O     37  35  31     1.812649993794   178.67970264     7.28433853
 H    104  37  35     0.920326029187   100.36692416     4.25850419
 H    104  37  35     0.981274681218    90.12884823   257.10077496
 O     54  53  19     1.942060761150   142.85016554   350.26448216
 H    107  54  53     0.973960984845   131.34083781   346.76364894
 H    107  54  53     0.950052630121    91.69577490   238.49442715
 O     21  20  17     1.904888448177   163.96487794   155.80070646
 H    110  21  20     0.918857986851   124.89842389   130.52787046
 H    110  21  20     0.947100839404   126.68065910   289.14684705
 Q     81  80  64     2.654750459083   136.47737690   253.13046455
 Q    113  81  80     1.494188743098    64.30793026   180.13280235
 Q    113  81  80     0.812157620170    45.96068446   152.50563499
 Q     69  68  23     4.260352098125   146.42780067   129.48078170
 Q    116  69  68     1.574833324514    61.57113056   325.54866129
 Q    116  69  68     0.844274836768    67.92138715   350.51329302
 Q    101  20  17     2.100119044245   159.07769184   284.62894537
 Q    119 101  20     1.485462890819   141.67846923   305.88490819
 Q    120 119 101     0.806783738061    28.24001189   227.46601852
 Q     60  59  13     3.177499016522   115.51687430   234.18239106
 Q    122  60  59     1.669251329189   139.45300024    99.64635605
 Q    122  60  59     0.860987804792   124.89566521   122.44439630
 Q     83  66  65     2.086552180033   117.17227746   148.01855988
 Q    125  83  66     1.481823201330   154.08541061   276.75367967
 Q    125  83  66     0.828311535595   178.35158283    45.38689629
 Q     87  86  85     6.785005526895   121.78907950   281.37698628
 Q    128  87  86     1.461369220971     3.98712534   206.39566767
 Q    128  87  86     0.805294977012    22.44276820    70.40168469
 Q     46  44  26     4.413864519896   123.02120113   244.62963413
 Q    131  46  44     1.550129026888    56.42350180   211.82918316
 Q    132 131  46     0.840119039184    23.93542511    80.13511822
 Q     42  41  30     3.490530045709    90.51903182   105.36923488
 Q    134  42  41     1.592890454488    65.57254361   131.95181429
 Q    134  42  41     0.865390085453    80.56065834   150.62540608
 Q    126 125  83     3.586878866090   139.23267895   129.28212124
 Q    137 126 125     1.536912489376   108.65776834    49.02532523
 Q    138 137 126     0.827586853448    24.12865252     2.35844808
 Q    132 131  46     4.311994897956   156.49428936   109.11017254
 Q    140 132 131     1.506320019119     4.20013379   165.66010754
 Q    140 132 131     0.834026378480    22.58162946   336.45809729
 Q    126 125  83     5.427513242729   118.71744122   291.83223303
 Q    143 126 125     1.528037957644    39.47747949     1.87960192
 Q    143 126 125     0.838868285251    15.46602673    15.70814353
 Q    116  69  68     2.984945560643    93.55168853   188.17851109
 Q    146 116  69     1.528986592485   111.22378876   189.22713921
 Q    146 116  69     0.834565755348   102.93195474   213.59772467
 Q    131  46  44     2.326478024826    75.13945791    58.63603956
 Q    149 131  46     1.545897797398    52.39367403   290.95511770
 Q    149 131  46     0.822860863087    75.92063495   280.79922081
 Q    123 122  60     4.218174960809   132.04952823   271.30079980
 Q    152 123 122     1.525057375970    96.23534077   261.95440027
 Q    153 152 123     0.821888070238    27.81540386    34.82326527
 Q    149 131  46     4.722499338274    95.44322541   101.21823741
 Q    155 149 131     1.450965195999    94.43444578   345.96617224
 Q    155 149 131     0.805853584716    68.23394083   334.65507268
 Q    129 128 130     2.820921835145   136.77754199   175.41780867
 Q    158 129 128     1.459965753023    49.89982710   250.12118644
 Q    159 158 129     0.808702664766    27.73807516   325.70472419
 Q     52  50  28     2.485357117197   147.01942434    50.99565386
 Q    161  52  50     1.562177966814    74.53019325   169.99054687
 Q    161  52  50     0.850646812725    51.21882466   167.19997871
 Q    137 126 125     3.417762425916    92.53071536   196.33807870
 Q    164 137 126     1.598249041921   106.91817680    73.61268517
 Q    165 164 137     0.851645466142    23.71532724   126.64036484
 Q    106 104  37     2.596632434520   156.67668825   229.93397402
 Q    167 106 104     1.534503176927    79.81901284   203.79230489
 Q    168 167 106     0.831865373723    24.96832550   319.41226964
 Q    157 155 149     2.005791614301    92.26211246   263.22985522
 Q    170 157 155     1.508144555406   113.93392020   209.79577148
 Q    171 170 157     0.824924238946    26.51984254   179.28446958
 Q     74  40  38     3.537470847936   120.38920454    69.75764041
 Q    173  74  40     1.592921843657    20.33291772   238.14425941
 Q    174 173  74     0.862322445492    24.69380747   166.29415848
 Q    114 113  81     3.500285702625    82.48523097   149.89215133
 Q    176 114 113     1.577085920297    91.04212891   153.13853014
 Q    177 176 114     0.853111950450    23.03002142   335.44827489
 Q     65  18  17     1.904258385829    96.23432620   111.85339417
 Q    179  65  18     1.564161117021   154.24158932   170.41333243
 Q    180 179  65     0.851997652579    25.16243776   158.72269863
 Q     60  59  13     3.221133340922   103.40980629   163.31703188
 Q    182  60  59     1.538473269186   138.50443915   261.90642150
 Q    183 182  60     0.836062198643    25.00493861    92.25406066
 Q     77  53  19     1.649060338496   108.92094253   202.05622615
 Q    185  77  53     1.491442255000   150.34797876    31.42976667
 Q    185  77  53     0.824257241400   174.77411461   355.92312638
 Q    176 114 113     2.423839928708   117.26775524   341.15566603
 Q    188 176 114     1.626222616987    61.55487045    21.72656138
 Q    188 176 114     0.868907359849    51.33550443   359.58834772
 Q    104  37  35     1.778004499432    85.40843778   120.78319301
 Q    191 104  37     1.592513736204   122.80132526   300.34273554
 Q    191 104  37     0.853404944912   143.33283325   317.97009128
 Q    108 107  54     3.891709136099    87.35676250   157.47622014
 Q    194 108 107     1.543567296881    48.67721812   169.66043305
 Q    194 108 107     0.846935652810    54.01194990   200.41773955
 Q    192 191 104     2.327187143313   102.33628313   324.52277274
 Q    197 192 191     1.603059574688    77.68169201   158.74966655
 Q    198 197 192     0.857263086806    22.68835596    33.04545057
 Q    173  74  40     3.941446435003   108.85917489   129.65496153
 Q    200 173  74     1.559935896119   163.65786993   343.52044974
 Q    201 200 173     0.842496290793    23.62402632   173.15204197
 Q     93  92  20     4.176912735502   106.32045295   122.51588082
 Q    203  93  92     1.493653239544    69.16524227    74.81679895
 Q    204 203  93     0.816823114266    27.47944889    43.06330879
 Q    161  52  50     3.893173512701   124.06066634    72.95654562
 Q    206 161  52     1.611334850365    92.78496063   310.32841428
 Q    206 161  52     0.865158944934    69.61570191   308.55526150
 Q     59  13  10     1.728988143395   115.63509497    94.84629156
 Q    209  59  13     1.557626399365   162.81605492    89.16842556
 Q    210 209  59     0.823771813065    26.80024774   126.87509517
 Q    159 158 129     2.611244913829   105.89339865   118.16320445
 Q    212 159 158     1.553769609691    99.53661060    22.15526484
 Q    212 159 158     0.838629834909   123.56374565    14.38453874
 Q    144 143 126     2.713871772947    92.76022975   297.64838618
 Q    215 144 143     1.494891300396    81.21650394   188.83353658
 Q    215 144 143     0.831685036537   102.24991249   172.52027977
 Q    200 173  74     2.279714894455    54.32148133   156.83924235
 Q    218 200 173     1.537823136775    81.26345825    45.65453878
 Q    218 200 173     0.840178552452    70.96464722    23.27449478
 Q    159 158 129     2.397832354440   163.12433105   142.58159770
 Q    221 159 158     1.631257183892    71.56380017   255.81396486
 Q    222 221 159     0.871665073294    21.46368488    45.71948431
 Q    188 176 114     2.300043477850   158.11850002   173.84754997
 Q    224 188 176     1.493017079608    74.30421266   343.43659365
 Q    224 188 176     0.827345151675    56.91055575   321.91606600
 Q    168 167 106     2.540236209489   121.31572819   100.23572251
 Q    227 168 167     1.553415591527   100.27105947   144.93811371
 Q    228 227 168     0.851351866152    24.81431961    47.47866187
 Q    193 191 104     1.850783617822   102.40120509   199.84703293
 Q    230 193 191     1.599187293596   153.42713404   313.19494824
 Q    231 230 193     0.848233458430    22.78830940   150.89599341
 Q    224 188 176     2.654110020327   134.18832206   183.24007224
 Q    233 224 188     1.480844353739    92.71687662    65.67614688
 Q    233 224 188     0.823953882205   107.57411206    41.15952190
 Q    231 230 193     2.177544488639    98.20537028     9.95160049
 Q    236 231 230     1.511191582825   129.40677386    68.50972541
 Q    237 236 231     0.823346828499    26.72701992   311.90927220
 Q     96  95  24     2.575674668897   124.51211571   167.94061268
 Q    239  96  95     1.656411784551   134.24366748    26.38743386
 Q    239  96  95     0.871607709925   124.76770288    49.91679473
 Q    184 183 182     2.068719410650   108.24856075   109.03078362
 Q    242 184 183     1.614341971207   132.80757270   270.97497689
 Q    242 184 183     0.856387762640   141.64106258   304.35049557
 Q     69  68  23     2.795585806231    95.67304991   166.27025342
 Q    245  69  68     1.485765795810    76.52461674   191.13619408
 Q    245  69  68     0.815230028888    76.32237976   163.53681865
 Q     33  32  13     2.044724920374   154.34788422   213.00151928
 Q    248  33  32     1.465264481246    77.82430638   250.41940724
 Q    248  33  32     0.801872807869    60.22589559   229.09266981
 Q    121 120 119     5.567746402271   122.41486009   187.77764474
 Q    251 121 120     1.676215976538    35.71334703   196.82025993
 Q    251 121 120     0.904101764184    57.08015970   206.04659834
 Q    122  60  59     2.144224801647    87.57483539   299.05980023
 Q    254 122  60     1.553415591527    94.93085488    24.14237197
 Q    255 254 122     0.844630096551    24.61822018   330.62100181
 Q    117 116  69     2.675911059807   162.55107974   175.31784217
 Q    257 117 116     1.529771224726   124.27438989   268.96243514
 Q    257 117 116     0.845813218152   122.27272444   299.91132239
 Q    107  54  53     2.095614468360    74.59362019   159.99298478
 Q    260 107  54     1.602778836895   108.63739398    34.10141374
 Q    261 260 107     0.877553417178    24.06238416   124.42218396
 Q    162 161  52     2.253286488665   131.30371272   190.75639071
 Q    263 162 161     1.555827753963    80.21671459    87.75748281
 Q    264 263 162     0.843623138611    24.95433071   325.79851340
 Q    109 107  54     2.278969065170   139.12712744    62.65401700
 Q    266 109 107     1.547707982793    82.83884703   195.06133172
 Q    267 266 109     0.858894638474    26.15523118   328.94868581
 Q    157 155 149     1.922316311121   112.80792329    16.58275859
 Q    269 157 155     1.566748224827   145.21915737    82.40175753
 Q    270 269 157     0.853990632267    23.68357122   219.75563592
 Q    203  93  92     2.044186879911   112.57337492   273.79946642
 Q    272 203  93     1.620524606416    62.13111519    73.44868027
 Q    272 203  93     0.850058821494    53.93403440    96.58454023
 Q    245  69  68     2.338289973464    92.09529967   330.02542070
 Q    275 245  69     1.587513779468    74.41359770   124.17883927
 Q    275 245  69     0.843148859929    52.60942227   129.81476955
 Q    258 257 117     2.628725927137   108.12640721   258.06681782
 Q    278 258 257     1.491643389018    73.27216511   135.82818794
 Q    278 258 257     0.838152730712    61.26334552   108.85980621
 Q     68  23   6     2.102141764963   109.54740925    90.83626220
 Q    281  68  23     1.442393843581   139.73509746   171.10206578
 Q    282 281  68     0.810061726043    27.14835772   201.59837627
 Q     56  20  17     4.431015684919   105.81241593   169.44581358
 Q    284  56  20     1.540649213806   114.28470759    87.58363401
 Q    285 284  56     0.841308504652    24.05452694   208.99719975
 Q    227 168 167     2.769638965642    91.76584835   324.53353295
 Q    287 227 168     1.535740863557    58.00450929   168.63406772
 Q    288 287 227     0.834625664595    24.80647794   354.33437636
 Q    142 140 132     1.891269414970    98.33293093   232.30348778
 Q    290 142 140     1.486505970388   129.25586427   223.89325494
 Q    291 290 142     0.823953882205    26.15473685   176.53000304
 Q    140 132 131     3.671580041345    91.31237265   209.01951449
 Q    293 140 132     1.547901805671   103.47794535     1.95935907
 Q    294 293 140     0.847407812095    24.09661053   227.08886873
 Q    249 248  33     3.504368702063   106.41774430   150.62470943
 Q    296 249 248     1.544700618243    49.77355266    54.21222327
 Q    297 296 249     0.844570896965    24.83085249    54.29694350
 Q    126 125  83     2.528438253152   135.74633164    29.41099824
 Q    299 126 125     1.578701998478    97.84449290    22.85082039
 Q    299 126 125     0.850940655980   106.76755049    44.85550856
 Q    129 128 130     3.653012455495   121.11928601   347.18588922
 Q    302 129 128     1.642376327155    67.99997581   309.20161304
 Q    302 129 128     0.867064011478    89.29631088   309.33723467
 Q    291 290 142     2.643841901476   131.19986953   291.73974330
 Q    305 291 290     1.478850905264   135.37676340   302.40830176
 Q    306 305 291     0.832826512546    27.60718702   152.18477969
 Q    139 138 137     2.159722204359   102.28813966   144.51221050
 Q    308 139 138     1.523187447427   174.77645171   207.20624359
 Q    308 139 138     0.840059521701   158.08570706   330.05056493
 Q    287 227 168     2.261105924100   152.25612656   353.82402065
 Q    311 287 227     1.558011553231    96.16788207   332.02735736
 Q    312 311 287     0.845281018360    23.38289632   355.49664866
 Q    167 106 104     2.257188516717   129.20277604   311.14071466
 Q    314 167 106     1.528332424573    64.14522913   111.04921740
 Q    314 167 106     0.835523787812    50.41734740    86.99964774
 Q     41  30  29     2.062716655287    93.23195172    75.08399523
 Q    317  41  30     1.530130713371   148.93612880    96.98520305
 Q    318 317  41     0.841961994392    25.02178637   211.24816742
 Q    210 209  59     2.846330971619   135.41874147    40.68096848
 Q    320 210 209     1.487918008494   107.12134235   131.78896610
 Q    320 210 209     0.825711814134    85.33854696   115.94372914
 Q    207 206 161     2.151139233058   154.69473979   150.19526295
 Q    323 207 206     1.495961229444    79.13831156   113.78160390
 Q    323 207 206     0.826922003577    63.85962478    90.75183026
 Q    264 263 162     2.289890827092   136.40490929   153.02553347
 Q    326 264 263     1.503795198822    74.19661655   145.84925069
 Q    326 264 263     0.830301150186    64.04272804   119.53362789
 Q    136 134  42     2.320409446628    96.80395990   115.13331398
 Q    329 136 134     1.439235908390   139.37693616     3.01086184
 Q    329 136 134     0.801623352953   143.32173621   317.51205746
 Q    201 200 173     3.277361743842   100.29861357   339.64034283
 Q    332 201 200     1.516113452219    92.66000146   274.89200729
 Q    332 201 200     0.819573059587    69.63134761   268.15073012
 Q     38  28  26     1.889603132936    89.43885725   193.87823529
 Q    335  38  28     1.531437233451   125.96236845   174.73318848
 Q    336 335  38     0.840059521701    24.59259837   139.49121242
 Q    184 183 182     2.106133898877   109.12119346   229.41954332
 Q    338 184 183     1.469625802713   117.22242499   201.30308630
 Q    338 184 183     0.827163828996   141.98357400   219.29599819
 Q    326 264 263     2.961789999308   156.54532473   265.09854967
 Q    341 326 264     1.510827587781    54.10904216     1.84244726
 Q    342 341 326     0.823468275042    27.50465385    43.12415346
 Q    330 329 136     2.332895196960   174.58452752   222.50632790
 Q    344 330 331     1.570127383367    79.17080985   296.28352587
 Q    344 330 331     0.848822714116   102.29271966   298.43433887
 Q    284  56  20     2.642536660105    45.26098090   231.59439587
 Q    347 284  56     1.538960688257    71.16989311    13.69442939
 Q    347 284  56     0.832466215531    50.06859972    30.09368330
 Q    214 212 159     2.342157125387    95.70339659   132.68946608
 Q    350 214 212     1.620462896829   102.86564058   202.98516867
 Q    351 350 214     0.861974477580    22.44341919   211.35197467
 Q     96  95  24     1.992209828306   147.45994921    93.46493293
 Q    353  96  95     1.535252422242   105.39387310   195.45043412
 Q    353  96  95     0.851821577562    76.92873306   191.97226233
 Q    132 131  46     2.276268876912   124.38048044   203.23725820
 Q    356 132 131     1.405844941663    87.12333251   139.08238904
 Q    356 132 131     0.797621464104    59.75191766   149.38334451
 Q    186 185  77     2.290567615243   168.88777525    92.11788813
 Q    359 186 187     1.507149627608    71.98424396   255.29922292
 Q    359 186 187     0.842258867570    63.95134873   227.11909068
 Q    177 176 114     4.096059081605   118.46601499   298.63346112
 Q    362 177 176     1.530882098661   143.71481003   107.78170833
 Q    363 362 177     0.828130424511    25.10564544   124.65036647
 Q    266 109 107     2.054263858417   130.07869780    58.59836096
 Q    365 266 109     1.488959368149    89.47175083   198.86474180
 Q    365 266 109     0.832466215531    71.90315106   219.47331023
 Q    171 170 157     2.305428376680   139.08134151   325.99541194
 Q    368 171 170     1.634166454190    68.54374052    41.89197851
 Q    369 368 171     0.866602561732    21.91913694    39.43767697
 Q    180 179  65     4.359288932842   103.69643888   263.06389147
 Q    371 180 179     1.531045394494    97.03036943   299.33460670
 Q    371 180 179     0.830060238778    87.28657963   322.83822872
 Q    339 338 184     3.273560752453    99.34029395    72.39058030
 Q    374 339 338     1.648696454779    76.10586933   235.95222605
 Q    375 374 339     0.856212590424    21.18884004   249.21060228
 Q    101  20  17     1.934890177762   107.58038645   222.66399013
 Q    377 101  20     1.561633759881   150.18354921   119.92663935
 Q    378 377 101     0.845990543682    24.40305809   216.57988927
 Q    121 120 119     2.138153408902   127.14789273   210.97100656
 Q    380 121 120     1.530653455228   119.83667572   157.50509484
 Q    380 121 120     0.841961994392   141.36800136   176.67943516
 Q    197 192 191     2.317196582079   113.36944105   303.62543064
 Q    383 197 192     1.466628787390    85.10823399   126.04421050
 Q    383 197 192     0.816700679564    63.25649270   141.89706307
 Q    336 335  38     2.223263367215   114.35320042   288.09260117
 Q    386 336 335     1.509337603056    83.86540772    48.10795209
 Q    387 386 336     0.826135582093    24.36074960   244.25501506
 Q    238 237 236     2.145716663495   101.74776168   252.96958419
 Q    389 238 237     1.489328707841   101.58206048   140.16907793
 Q    389 238 237     0.833006602615   129.44918012   136.38055463
 Q    309 308 310     3.774586070021    88.55783704    91.89292867
 Q    392 309 308     1.492648652564    52.62092607   314.97454752
 Q    392 309 308     0.807341315678    35.18533375   287.30354369
 Q    284  56  20     1.989371760129    61.21949472    39.35860324
 Q    395 284  56     1.569777054234   174.83704496   160.72981604
 Q    396 395 284     0.844866853415    22.73563331   191.57001055
 Q    178 177 176     2.191916969230    93.61488490   212.28759867
 Q    398 178 177     1.610807251039   126.59950671    95.75159796
 Q    398 178 177     0.857263086806   137.25771115    66.74771186
 Q    249 248  33     2.127298756640   146.86246950   129.00217180
 Q    401 249 248     1.567832899259    85.11528829   219.98676623
 Q    401 249 248     0.854224794770    66.55855086   235.88874794
 Q    299 126 125     2.339423005786   112.93784007   259.55731789
 Q    404 299 126     1.566812049992    91.75098570   327.57718418
 Q    405 404 299     0.858195781859    24.78233687   336.32945292
 Q    333 332 201     2.756773476367   124.60417813    74.58389583
 Q    407 333 332     1.525319638633   131.89433136   306.71544101
 Q    408 407 333     0.851704173995    26.59159079   323.91881123
 Q     92  20  17     1.768275996557   115.02029884   267.78539890
 Q    410  92  20     1.558396611906   137.64494059   184.36547751
 Q    410  92  20     0.831745153277   161.48137838   180.21443002
 Q    374 339 338     2.103996197715    85.99709680    47.44101833
 Q    413 374 339     1.489530127255    64.31770527   344.32012460
 Q    414 413 374     0.822253002427    26.83244529   298.29885472
 Q    295 294 293     2.117191535974   108.94563560   214.07054632
 Q    416 295 294     1.505357100491   122.74667422    35.89889502
 Q    417 416 295     0.838152730712    26.27068362   208.18995697
 Q    124 122  60     2.012510869536    85.52155228    88.86646110
 Q    419 124 122     1.582813949901   135.19264607    21.48866936
 Q    419 124 122     0.850058821494   146.13931020   348.97559171
 Q    181 180 179     2.127862777531   113.46878850   108.53862028
 Q    422 181 180     1.516772890053   116.40489188   328.43892220
 Q    422 181 180     0.839821409587   140.83324145   316.89152725
 Q    372 371 180     2.543403231892   122.72043576   231.71029759
 Q    425 372 371     1.485563866012    80.71693188   162.39343047
 Q    426 425 372     0.803492377064    24.84103072   327.72339045
 Q    408 407 333     2.265855246921   149.19361412   155.24713357
 Q    428 408 407     1.647938105634   122.82679100    98.04654953
 Q    428 408 407     0.871033868457   106.75925535   110.32925380
 Q    259 257 117     2.144784371446    93.70103749    58.81573989
 Q    431 259 257     1.574579308895   140.85934336   107.78358308
 Q    431 259 257     0.853287759200   165.01712765   111.25369820
 Q    371 180 179     2.505533875245   130.57180908    80.55260926
 Q    434 371 180     1.579271984175    82.15784187   245.14293099
 Q    435 434 371     0.866890996608    24.42810116   182.38898248
 Q    201 200 173     2.016085315655   140.21355197   335.89330350
 Q    437 201 200     1.500866416441    85.42416119   201.63681415
 Q    437 201 200     0.827405583738    72.72363580   178.08770461
 Q     45  44  46     1.856044180509    84.93085572    90.04140278
 Q    440  45  44     1.637956043366   173.84606245    40.85260882
 Q    441 440  45     0.879829528943    22.77098417    44.83113466
 Q    152 123 122     3.035440659937    67.05797820    20.34514810
 Q    443 152 123     1.607078093933    40.26986724   265.34321293
 Q    444 443 152     0.869137503506    24.16231639   218.22241256
 Q    392 309 308     2.397373562881   148.19089464    40.92136090
 Q    446 392 309     1.624222891108    49.59601964    82.03616867
 Q    446 392 309     0.860523096727    50.18348909   111.08074743
 Q    306 305 291     2.284841351166   153.99339071   257.09943920
 Q    449 306 305     1.466151424649    65.07430967   143.45573998
 Q    450 449 306     0.819145896651    27.79740240   300.02458583
 Q    314 167 106     3.131660901183    82.88372729   228.27874677
 Q    452 314 167     1.570891466652    48.13757202   253.54951898
 Q    452 314 167     0.836241591886    46.82427981   284.14079583
 Q    334 332 201     1.880239346466    86.52143385    65.56546937
 Q    455 334 332     1.607326973581   124.65957496   320.19166422
 Q    455 334 332     0.863017960416   140.91818592   340.16757611
 Q    376 375 374     2.060533911393    91.50705574   185.83575909
 Q    458 376 375     1.492816130674   119.39531587    46.37874806
 Q    458 376 375     0.840476055578   146.19266504    59.27092447
 Q    432 431 259     2.755013611582    92.52088388   242.66568082
 Q    461 432 431     1.542108945568   124.70653245    86.34844456
 Q    461 432 431     0.836062198643   109.70125086   107.24547606
 Q    209  59  13     2.022893966574    69.90122619    68.98718416
 Q    464 209  59     1.522432264503   144.78139130   184.34502950
 Q    464 209  59     0.827586853448   123.96465846   203.93934069
 Q    390 389 238     2.695941394022   174.44695573    47.20454907
 Q    467 390 391     1.522465106332    50.53740605   274.17357051
 Q    467 390 391     0.840297566342    37.50652633   241.76199392
 Q    322 320 210     2.202135327358    87.03357212   251.59675456
 Q    470 322 320     1.499099729838   150.87806875    28.31198745
 Q    470 322 320     0.814677850442   163.33748036    87.57520613
 Q    297 296 249     1.965248075944    90.91353396   219.98088609
 Q    473 297 296     1.620617166391    84.89495654   197.65072430
 Q    474 473 297     0.864754300365    21.04022360   312.53407193
 Q    393 392 309     2.276093143964    82.37156581    74.99071846
 Q    476 393 392     1.492548156677   101.08570901   135.01545599
 Q    477 476 393     0.815107354893    26.45410149   316.92291317
 Q    415 414 413     2.118702433094    79.29168452   270.76768739
 Q    479 415 414     1.599093493202   136.47861191   271.02688346
 Q    479 415 414     0.855628424025   158.64001207   257.83804207
 Q     42  41  30     2.792310870945   138.49933638    37.82650960
 Q    482  42  41     1.574928569809    97.68383286    86.66912360
 Q    483 482  42     0.846994687114    22.56890045    63.73365184
 Q    123 122  60     2.097570022669    82.47393278   196.87574941
 Q    485 123 122     1.572036895241   125.84772312   116.56596004
 Q    486 485 123     0.833666600027    24.46349538   298.38604182
 Q    412 410  92     1.919505144562   128.21766678   190.75914235
 Q    488 412 410     1.561473662922   147.08394519   320.27851757
 Q    489 488 412     0.850235261560    24.76741650   235.50485561
 Q    480 479 415     2.138691188554   172.58923581    53.24341692
 Q    491 480 481     1.480337799288    87.74087196   156.44164519
 Q    492 491 480     0.809567785920    27.49210502    50.96867014
 Q    214 212 159     2.077739155910    87.19402403   287.64945164
 Q    494 214 212     1.607326973581   154.79331099   120.01291532
 Q    494 214 212     0.867294644282   165.34666607   189.69829608
 Q    395 284  56     2.746743526433    83.68966736    59.62190451
 Q    497 395 284     1.479662123594    91.36617677   256.93671559
 Q    498 497 395     0.822496200599    27.50069303   226.36429852
 Q    460 458 376     2.106300073589    98.80556676   216.66752844
 Q    500 460 458     1.461677118929   105.75015420   110.16293001
 Q    500 460 458     0.825469563340   133.79451852   101.57466684
 Q    495 494 214     3.039703932951   107.66253114    28.20357757
 Q    503 495 494     1.500699836743   167.28403944   298.11476465
 Q    504 503 495     0.834865258590    26.43302506    76.17974787
 Q    135 134  42     2.308982459873   144.99170970   328.11377197
 Q    506 135 134     1.546285872664    74.96301104   323.54958768
 Q    506 135 134     0.840119039184    57.30593325   305.74577800
 Q    114 113  81     2.210520300744   163.73873173   134.54682869
 Q    509 114 113     1.515948547940    59.61857026    15.86141697
 Q    510 509 114     0.822009732302    24.60235865   303.18164631
 Q    216 215 144     2.250466618282   176.75233717    82.89762586
 Q    512 216 217     1.533394926299    75.00767927   223.74824842
 Q    513 512 216     0.834086326467    24.39453345   288.54905793
 Q    250 248  33     1.950282030887   107.12901026   236.41017783
 Q    515 250 248     1.665352815472   124.26838912   216.98469464
 Q    516 515 250     0.905207158611    23.58167077   200.74043375
 Q    298 297 296     2.073909351925    88.67507749   119.34297737
 Q    518 298 297     1.497664849023   144.79778153    56.53214904
 Q    518 298 297     0.828613299435   155.68233059     7.78073661
 Q     57  56  20     2.171289939184   137.68165420   150.11583490
 Q    521  57  56     1.571082429410    77.55909082   183.24501915
 Q    522 521  57     0.853580693315    25.44119059   305.19012265
 Q    387 386 336     2.833601948051   128.01021552   108.70584848
 Q    524 387 386     1.536424420530    57.02273177   274.50575415
 Q    525 524 387     0.834086326467    25.01512783    37.67527276
 Q    172 171 170     1.832020742241    84.67325811   128.32869784
 Q    527 172 171     1.417709420156   141.00840408    57.60701103
 Q    528 527 172     0.790316392339    29.39394997   183.94915072
 Q     98  29  14     1.733753154287   120.23183372   221.74043480
 Q    530  98  29     1.563265812330   170.27883124   234.39333654
 Q    530  98  29     0.844866853415   147.83703145   214.86643719
 Q    164 137 126     2.122569197930    59.60265722   306.16181293
 Q    533 164 137     1.533003587732    87.83366211   296.68008069
 Q    533 164 137     0.845517592957    62.84449198   289.26308228
 Q    379 378 377     2.241205033012    95.18352851   225.70161539
 Q    536 379 378     1.598905875904   121.47635622   236.47809074
 Q    536 379 378     0.860116271210   143.96767181   241.09673814
 Q    529 528 527     2.079543219075   101.81108827   135.29493973
 Q    539 529 528     1.480709289496   125.36982798    51.41384779
 Q    540 539 529     0.830963296422    27.29675460   182.51672612
 Q    366 365 266     2.823986543877   124.06091815   236.90973294
 Q    542 366 365     1.475466028074    85.68639739   307.16003344
 Q    542 366 365     0.818168686763    64.41740410   324.09026353
 Q    466 464 209     1.930802941784   113.36072292    22.12690788
 Q    545 466 464     1.597341541437   153.13126808   244.82473687
 Q    546 545 466     0.848056601885    23.86671243   142.43972050
 Q    196 194 108     1.886186629154    96.10163793   116.01116721
 Q    548 196 194     1.522399421965   151.00427099   223.16079237
 Q    548 196 194     0.840297566342   174.98890043   169.84200394
 Q    451 450 449     1.952075818200   105.17959239   231.40621302
 Q    551 451 450     1.629018109169   158.80703686   314.85559501
 Q    551 451 450     0.856387762640   171.25509647   247.64547391
 Q    522 521  57     2.085785223843   108.88598998   105.91778386
 Q    554 522 521     1.455300656222    89.32990161   179.87946243
 Q    554 522 521     0.826135582093    69.43100431   158.93142353
 Q    410  92  20     2.323919103583   101.88345560    86.97787537
 Q    557 410  92     1.506552355546   132.21845190   347.14031783
 Q    558 557 410     0.816884324736    26.09827313   261.72004334
 Q    400 398 178     2.311384866265    80.28110157   170.94106248
 Q    560 400 398     1.581012333918   120.15284689   345.09635041
 Q    560 400 398     0.844037913840   139.25311144     4.81635176
 Q    315 314 167     2.226813867390   161.68976374   176.17951627
 Q    563 315 314     1.589654050415    62.07816225   240.27843703
 Q    563 315 314     0.845576726264    58.43697127   265.97211870
 Q    564 563 315     2.730604328716   122.27545627    98.74757084
 Q    566 564 563     1.589024858207    75.22702296   170.27672016
 Q    567 566 564     0.837018518314    24.24821014   256.28963582
 Q    373 371 180     2.188104202272    99.76016469    79.89343049
 Q    569 373 371     1.469081345603   121.90699901    55.90002183
 Q    569 373 371     0.803679040414   137.09036995    27.33655809
 Q    463 461 432     2.019455372124   107.23301870   331.46176942
 Q    572 463 461     1.506851021170   165.69750823    49.57294289
 Q    573 572 463     0.823043133742    23.94111496   144.65536541
 Q     44  26   8     1.796830542928   119.12664588   309.13992738
 Q    575  44  26     1.545121354457   132.09945308   195.64469940
 Q    575  44  26     0.844748483278   156.01456256   187.49032617
 Q    571 569 373     2.154274819980   117.12209742   282.16142512
 Q    578 571 569     1.560416611037   147.55663049   131.83891073
 Q    578 571 569     0.836241591886   170.34937519   107.07718268
 Q    462 461 432     2.369662423216   128.28911930   221.81069483
 Q    581 462 461     1.596527481755    75.70866398   322.99868925
 Q    581 462 461     0.863365507766    72.60302320   298.74958975
 Q    505 504 503     2.055480479109   128.80929746   216.63383909
 Q    584 505 504     1.478546583642   155.13948206   329.50263585
 Q    585 584 505     0.822982381342    26.21065711   154.51626885
 Q    267 266 109     1.918984106240    87.33490601   257.17629260
 Q    587 267 266     1.617312585742   132.47847368   212.00103377
 Q    588 587 267     0.872123844417    22.70390357   210.32621390
 Q    347 284  56     2.389602477401   136.80060772   195.61036072
 Q    590 347 284     1.522038107276    76.35992121    84.89071708
 Q    591 590 347     0.830240928888    25.80992808   310.97968377
 Q    454 452 314     2.041102643181   106.59549559   120.47862939
 Q    593 454 452     1.581929201956   145.33104720   175.42429952
 Q    594 593 454     0.856562899033    25.68820563   220.58203434
 Q     68  23   6     1.672692440349    88.76626203   344.98491755
 Q    596  68  23     1.559070235749   157.53248189   124.44243658
 Q    596  68  23     0.841130192063   178.25547828   287.32325778
 Q    295 294 293     2.040441128776    86.22966408   111.58757573
 Q    599 295 294     1.611552046941   157.71167050   205.87978022
 Q    599 295 294     0.865794432877   173.54409993    94.13740417
 Q    577 575  44     2.033076486510   121.46248342   184.62714140
 Q    602 577 575     1.617188919082   128.94569162   158.60002877
 Q    602 577 575     0.858894638474   149.35320810   151.25682968
 Q    160 159 158     1.993113142799   122.62489410   255.63263622
 Q    605 160 159     1.537302832886   148.70440427   189.86509132
 Q    605 160 159     0.842140130857   174.17037307   208.65363357
 Q    514 513 512     2.041714965415   100.67657961   189.39254341
 Q    608 514 513     1.591351626763   144.74575325   194.34805747
 Q    609 608 514     0.854458893101    23.45424767   134.51703170
 Q    293 140 132     2.291135089863    38.19885085   179.42778112
 Q    611 293 140     1.560096150883    84.93931421    69.12989452
 Q    611 293 140     0.844926032266    76.21409623    46.03365811
 Q     95  24  23     2.071376354022   108.40334250   303.82586815
 Q    614  95  24     1.623083485222   143.19225431   151.36763806
 Q    615 614  95     0.858661749468    21.69034780   177.03422337
 Q    579 578 571     2.152695984109   129.31121318     9.41862751
 Q    617 579 578     1.641950060142    79.15909838   196.40744893
 Q    618 617 579     0.875328509761    22.52518431   339.49743294
 Q    262 261 260     3.242930773236   131.48349843   176.39143585
 Q    620 262 261     1.568502470511    22.64832194   211.30800953
 Q    621 620 262     0.863365507766    26.35855225   161.30116574

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.147480654578     0.00000000     0.00000000
 H      1   2   0     2.110241190468   112.74811678     0.00000000
 C      1   2   3     2.870891446869   111.58071668   229.93195897
 H      4   1   2     1.959947568487   111.02074960   213.26833094
 H      4   1   2     1.980249056081   108.57044804   334.48059996
 C      4   1   2     2.875986862204   116.13914271    93.36929548
 H      7   4   1     2.092141056526   104.72943929   280.40742398
 H      7   4   1     2.004000883965   111.57592808   162.09049977
 C      7   4   1     2.947609337643   117.35760182    42.67294031
 H     10   7   4     2.080501794830   106.48493556    89.30560247
 H     10   7   4     2.147397507519   106.61414216   341.76247663
 O     10   7   4     2.689061032683   112.97299522   218.48140510
 H     13  10   7     1.736287117917   110.41216299   294.04065774
 O      1   2   3     2.743228933585   100.13546073   114.30478565
 H     15   1   2     1.773626521073   109.33050353   175.33991630
 O     11  10   7     5.515605275287   125.33753507   286.28991261
 H     17  11  10     1.792353187616   126.70443769     8.97175651
 H     17  11  10     1.835078789626    81.33727538   264.90044637
 O     17  11  10     5.290051964300    76.82931153   145.96097334
 H     20  17  11     1.833910817434    99.06226549   343.79986626
 H     20  17  11     1.840713541084     5.63340379   252.40660800
 O      6   4   1     6.228934075523   113.05177848   209.09947874
 H     23   6   4     1.796234144569   103.26661792   306.45063068
 H     23   6   4     1.829231471129    60.12112694   206.72216187
 O      8   7   4     5.696858306584   136.64538953   338.84387299
 H     26   8   7     1.853280924071    48.36118249   145.34837751
 H     26   8   7     1.766363317455    66.59341494   275.98558302
 O     14  13  10     5.261487613850   171.47157099    74.89026043
 H     29  14  13     1.852895506385   105.55970122   172.52780375
 H     29  14  13     1.770301251824    65.66996556    80.34655003
 O     13  10   7     5.215575660835   113.11324540    80.66079998
 H     32  13  10     1.882246914945    94.71145463   163.37897387
 H     32  13  10     1.796929839343    16.64229930    24.97721448
 O     31  29  14     3.290186320000   177.57558098   351.70146470
 H     35  31  29     1.855495522147   141.98114449    84.24332339
 H     35  31  29     1.875785224317    74.37452483   169.43952129
 O     28  26   8     4.574698734641   123.49031222   254.99680886
 H     38  28  26     1.852124430402    76.43755101   298.65456845
 H     38  28  26     1.768484833257    86.62936840    45.51366438
 O     30  29  14     3.675699497505   150.21870539   127.79202696
 H     41  30  29     1.846717883833   119.42340538   324.39802456
 H     41  30  29     1.838675366703   116.74885685   198.13618214
 O     26   8   7     4.962681323833   161.18633545   132.97633514
 H     44  26   8     1.805652850993     3.79485455    43.15504718
 H     44  26   8     1.857803592518   101.73510224   222.18369298
 O     15   1   2     5.511848800574   124.33885740    47.98977180
 H     47  15   1     1.831475149749     7.47696107   233.57091708
 H     47  15   1     1.843911834761   107.87785903   257.98506032
 O     28  26   8     3.560015335990   131.59102629   121.35234470
 H     50  28  26     1.867007340918    79.65281828   351.79968609
 H     50  28  26     1.851063676470   132.23562372    90.65110569
 O     19  17  11     3.648590904675   154.71572625   358.23996833
 H     53  19  17     1.802881925331    88.49746421   210.37479009
 H     53  19  17     1.806443763361   163.76927611     7.76646280
 O     20  17  11     5.210746343793   131.20851694   229.95863402
 H     56  20  17     1.788164275658   107.36407581   342.31405637
 H     56  20  17     1.861356260462    14.17635653    96.02501580
 O     13  10   7     5.423678612146   113.88249805   164.43472126
 H     59  13  10     1.831475149749   111.02334128   271.49982440
 H     59  13  10     1.840810540717     4.64811081    56.39707078
 O      2   1   3     5.105094363840   173.77898426    99.71116177
 H     62   2   1     1.916092843216    51.50233978   347.66469107
 H     62   2   1     1.772015048603    55.03580618   195.09220231
 O     18  17  11     3.469796546360   169.11632435    52.75452260
 H     65  18  17     1.877402731975   152.29307005   223.74238966
 H     65  18  17     1.816989120551    97.37107587    35.57547964
 O     23   6   4     5.362495398739   144.75943451    94.11586791
 H     68  23   6     1.834689548177   106.09740743   254.62845891
 H     68  23   6     1.840907535240     5.13664447   252.25624541
 O     27  26   8     3.437587923571   144.55587581   205.34383677
 H     71  27  26     1.888686498569   126.70637797   151.58692206
 H     71  27  26     1.814432334248   122.50175663    16.57457561
 O     40  38  28     3.436029327246   172.93724530   185.88634767
 H     74  40  38     1.776242045694   104.18102052   159.67886041
 H     74  40  38     1.803674052753   117.34932483   273.49528235
 O     53  19  17     5.472021724636    90.16909547   101.23021067
 H     77  53  19     1.821405846065   117.73327539    75.21095770
 H     77  53  19     1.841489395087    23.99008481    28.67746087
 O     64  62   2     3.683221185499   177.02169358   256.96844853
 H     80  64  62     1.748788136726   107.76709510   216.40509655
 H     80  64  62     1.812069021836   133.14513250    92.74188955
 O     66  65  18     3.369281538748   176.49149946    39.83505592
 H     83  66  65     1.783164645352   121.46585111   256.07728247
 H     83  66  65     1.732787158112    98.27859212     7.28815898
 O     85  83  66     3.610514529733   171.26301568     9.10600206
 H     86  85  83     1.847007921458   130.94585398   235.33916633
 H     86  85  83     1.822581831883    88.13408328   348.01791324
 O     67  65  18     3.361854128199   157.42713979   290.71582016
 H     89  67  65     1.822091930030   131.32977871    46.85564931
 H     89  67  65     1.857034554467   133.03599566   237.54579601
 O     20  17  11     5.470520528846   118.41862911   135.83047965
 H     92  20  17     1.922326173779    92.16018284   162.94898791
 H     92  20  17     1.800800933051    13.16936328    31.73157698
 O     24  23   6     3.945366221733   132.23376402   181.58087240
 H     95  24  23     1.747766827209    83.43103223    58.19453987
 H     95  24  23     1.757953222047   106.79194602   152.44610581
 O     29  14  13     5.318194318318    99.29354674   310.87734261
 H     98  29  14     1.813940231411   122.92947724   105.11282143
 H     98  29  14     1.827278206854    13.00196524   101.49580155
 O     20  17  11     5.214343068920    85.12895946    70.39873727
 H    101  20  17     1.844008666156     9.77075443   181.65863464
 H    101  20  17     1.920188654590   108.51387367    54.84134403
 O     37  35  31     3.425412064924   178.67970264     7.28433853
 H    104  37  35     1.739164149084   100.36692416     4.25850419
 H    104  37  35     1.854340409653    90.12884823   257.10077496
 O     54  53  19     3.669962974009   142.85016554   350.26448216
 H    107  54  53     1.840519526481   131.34083781   346.76364894
 H    107  54  53     1.795339283740    91.69577490   238.49442715
 O     21  20  17     3.599717482726   163.96487794   155.80070646
 H    110  21  20     1.736389951115   124.89842389   130.52787046
 H    110  21  20     1.789761207681   126.68065910   289.14684705
 Q     81  80  64     5.016751321568   136.47737690   253.13046455
 Q    113  81  80     2.823607516843    64.30793026   180.13280235
 Q    113  81  80     1.534755479698    45.96068446   152.50563499
 Q     69  68  23     8.050898699533   146.42780067   129.48078170
 Q    116  69  68     2.976003689904    61.57113056   325.54866129
 Q    116  69  68     1.595448223253    67.92138715   350.51329302
 Q    101  20  17     3.968649842255   159.07769184   284.62894537
 Q    119 101  20     2.807118045751   141.67846923   305.88490819
 Q    120 119 101     1.524600314237    28.24001189   227.46601852
 Q     60  59  13     6.004602932031   115.51687430   234.18239106
 Q    122  60  59     3.154427860852   139.45300024    99.64635605
 Q    122  60  59     1.627031155702   124.89566521   122.44439630
 Q     83  66  65     3.943012184399   117.17227746   148.01855988
 Q    125  83  66     2.800240029404   154.08541061   276.75367967
 Q    125  83  66     1.565281955843   178.35158283    45.38689629
 Q     87  86  85    12.821802262974   121.78907950   281.37698628
 Q    128  87  86     2.761587608176     3.98712534   206.39566767
 Q    128  87  86     1.521786963574    22.44276820    70.40168469
 Q     46  44  26     8.340995134836   123.02120113   244.62963413
 Q    131  46  44     2.929319333060    56.42350180   211.82918316
 Q    132 131  46     1.587594903951    23.93542511    80.13511822
 Q     42  41  30     6.596145848614    90.51903182   105.36923488
 Q    134  42  41     3.010126720320    65.57254361   131.95181429
 Q    134  42  41     1.635350260516    80.56065834   150.62540608
 Q    126 125  83     6.778218732459   139.23267895   129.28212124
 Q    137 126 125     2.904343696724   108.65776834    49.02532523
 Q    138 137 126     1.563912505050    24.12865252     2.35844808
 Q    132 131  46     8.148489448003   156.49428936   109.11017254
 Q    140 132 131     2.846532306179     4.20013379   165.66010754
 Q    140 132 131     1.576081443793    22.58162946   336.45809729
 Q    126 125  83    10.256513616989   118.71744122   291.83223303
 Q    143 126 125     2.887573262183    39.47747949     1.87960192
 Q    143 126 125     1.585231321557    15.46602673    15.70814353
 Q    116  69  68     5.640729634279    93.55168853   188.17851109
 Q    146 116  69     2.889365922235   111.22378876   189.22713921
 Q    146 116  69     1.577100718357   102.93195474   213.59772467
 Q    131  46  44     4.396406323508    75.13945791    58.63603956
 Q    149 131  46     2.921323468114    52.39367403   290.95511770
 Q    149 131  46     1.554981677556    75.92063495   280.79922081
 Q    123 122  60     7.971195460894   132.04952823   271.30079980
 Q    152 123 122     2.881940779100    96.23534077   261.95440027
 Q    153 152 123     1.553143365487    27.81540386    34.82326527
 Q    149 131  46     8.924230416963    95.44322541   101.21823741
 Q    155 149 131     2.741926850289    94.43444578   345.96617224
 Q    155 149 131     1.522842579152    68.23394083   334.65507268
 Q    129 128 130     5.330769713623   136.77754199   175.41780867
 Q    158 129 128     2.758935438118    49.89982710   250.12118644
 Q    159 158 129     1.528226560181    27.73807516   325.70472419
 Q     52  50  28     4.696644296494   147.01942434    50.99565386
 Q    161  52  50     2.952088529725    74.53019325   169.99054687
 Q    161  52  50     1.607489512744    51.21882466   167.19997871
 Q    137 126 125     6.458634975787    92.53071536   196.33807870
 Q    164 137 126     3.020252983032   106.91817680    73.61268517
 Q    165 164 137     1.609376694204    23.71532724   126.64036484
 Q    106 104  37     4.906924171700   156.67668825   229.93397402
 Q    167 106 104     2.899790756025    79.81901284   203.79230489
 Q    168 167 106     1.571997736629    24.96832550   319.41226964
 Q    157 155 149     3.790396832745    92.26211246   263.22985522
 Q    170 157 155     2.849980180081   113.93392020   209.79577148
 Q    171 170 157     1.558880892841    26.51984254   179.28446958
 Q     74  40  38     6.684851109330   120.38920454    69.75764041
 Q    173  74  40     3.010186037253    20.33291772   238.14425941
 Q    174 173  74     1.629553261114    24.69380747   166.29415848
 Q    114 113  81     6.614581368441    82.48523097   149.89215133
 Q    176 114 113     2.980260479025    91.04212891   153.13853014
 Q    177 176 114     1.612147947925    23.03002142   335.44827489
 Q     65  18  17     3.598526837440    96.23432620   111.85339417
 Q    179  65  18     2.955836140498   154.24158932   170.41333243
 Q    180 179  65     1.610042230118    25.16243776   158.72269863
 Q     60  59  13     6.087059855186   103.40980629   163.31703188
 Q    182  60  59     2.907293143120   138.50443915   261.90642150
 Q    183 182  60     1.579928586360    25.00493861    92.25406066
 Q     77  53  19     3.116272418069   108.92094253   202.05622615
 Q    185  77  53     2.818417406508   150.34797876    31.42976667
 Q    185  77  53     1.557620450147   174.77411461   355.92312638
 Q    176 114 113     4.580393657722   117.26775524   341.15566603
 Q    188 176 114     3.073115378894    61.55487045    21.72656138
 Q    188 176 114     1.641996945863    51.33550443   359.58834772
 Q    104  37  35     3.359941568806    85.40843778   120.78319301
 Q    191 104  37     3.009414825934   122.80132526   300.34273554
 Q    191 104  37     1.612701627218   143.33283325   317.97009128
 Q    108 107  54     7.354264460107    87.35676250   157.47622014
 Q    194 108 107     2.916919460382    48.67721812   169.66043305
 Q    194 108 107     1.600476436864    54.01194990   200.41773955
 Q    192 191 104     4.397746363244   102.33628313   324.52277274
 Q    197 192 191     3.029343572521    77.68169201   158.74966655
 Q    198 197 192     1.619992458783    22.68835596    33.04545057
 Q    173  74  40     7.448254333676   108.85917489   129.65496153
 Q    200 173  74     2.947851630138   163.65786993   343.52044974
 Q    201 200 173     1.592087258443    23.62402632   173.15204197
 Q     93  92  20     7.893221155387   106.32045295   122.51588082
 Q    203  93  92     2.822595561782    69.16524227    74.81679895
 Q    204 203  93     1.543571985820    27.47944889    43.06330879
 Q    161  52  50     7.357031730842   124.06066634    72.95654562
 Q    206 161  52     3.044981577232    92.78496063   310.32841428
 Q    206 161  52     1.634913468238    69.61570191   308.55526150
 Q     59  13  10     3.267314079813   115.63509497    94.84629156
 Q    209  59  13     2.943487313766   162.81605492    89.16842556
 Q    210 209  59     1.556703123536    26.80024774   126.87509517
 Q    159 158 129     4.934537755732   105.89339865   118.16320445
 Q    212 159 158     2.936199037526    99.53661060    22.15526484
 Q    212 159 158     1.584780715714   123.56374565    14.38453874
 Q    144 143 126     5.128474413450    92.76022975   297.64838618
 Q    215 144 143     2.824935157730    81.21650394   188.83353658
 Q    215 144 143     1.571656948736   102.24991249   172.52027977
 Q    200 173  74     4.308036813941    54.32148133   156.83924235
 Q    218 200 173     2.906064570912    81.26345825    45.65453878
 Q    218 200 173     1.587707367728    70.96464722    23.27449478
 Q    159 158 129     4.531246464947   163.12433105   142.58159770
 Q    221 159 158     3.082629331548    71.56380017   255.81396486
 Q    222 221 159     1.647208269029    21.46368488    45.71948431
 Q    188 176 114     4.346452269248   158.11850002   173.84754997
 Q    224 188 176     2.821393393725    74.30421266   343.43659365
 Q    224 188 176     1.563455754893    56.91055575   321.91606600
 Q    168 167 106     4.800350751405   121.31572819   100.23572251
 Q    227 168 167     2.935530040150   100.27105947   144.93811371
 Q    228 227 168     1.608821870630    24.81431961    47.47866187
 Q    193 191 104     3.497474170832   102.40120509   199.84703293
 Q    230 193 191     3.022026021744   153.42713404   313.19494824
 Q    231 230 193     1.602928934061    22.78830940   150.89599341
 Q    224 188 176     5.015541067714   134.18832206   183.24007224
 Q    233 224 188     2.798390275530    92.71687662    65.67614688
 Q    233 224 188     1.557047184348   107.57411206    41.15952190
 Q    231 230 193     4.114962727956    98.20537028     9.95160049
 Q    236 231 230     2.855738227426   129.40677386    68.50972541
 Q    237 236 231     1.555900019096    26.72701992   311.90927220
 Q     96  95  24     4.867319734294   124.51211571   167.94061268
 Q    239  96  95     3.130164637801   134.24366748    26.38743386
 Q    239  96  95     1.647099867972   124.76770288    49.91679473
 Q    184 183 182     3.909313134055   108.24856075   109.03078362
 Q    242 184 183     3.050664212076   132.80757270   270.97497689
 Q    242 184 183     1.618338335832   141.64106258   304.35049557
 Q     69  68  23     5.282891557654    95.67304991   166.27025342
 Q    245  69  68     2.807690453229    76.52461674   191.13619408
 Q    245  69  68     1.540561490746    76.32237976   163.53681865
 Q     33  32  13     3.863970118712   154.34788422   213.00151928
 Q    248  33  32     2.768948583316    77.82430638   250.41940724
 Q    248  33  32     1.515320001111    60.22589559   229.09266981
 Q    121 120 119    10.521515883417   122.41486009   187.77764474
 Q    251 121 120     3.167589136959    35.71334703   196.82025993
 Q    251 121 120     1.708504731502    57.08015970   206.04659834
 Q    122  60  59     4.051997644675    87.57483539   299.05980023
 Q    254 122  60     2.935530040150    94.93085488    24.14237197
 Q    255 254 122     1.596119566949    24.61822018   330.62100181
 Q    117 116  69     5.056739061767   162.55107974   175.31784217
 Q    257 117 116     2.890848662286   124.27438989   268.96243514
 Q    257 117 116     1.598355342757   122.27272444   299.91132239
 Q    107  54  53     3.960137427483    74.59362019   159.99298478
 Q    260 107  54     3.028813054977   108.63739398    34.10141374
 Q    261 260 107     1.658335626352    24.06238416   124.42218396
 Q    162 161  52     4.258094364842   131.30371272   190.75639071
 Q    263 162 161     2.940088366543    80.21671459    87.75748281
 Q    264 263 162     1.594216692214    24.95433071   325.79851340
 Q    109 107  54     4.306627400849   139.12712744    62.65401700
 Q    266 109 107     2.924744222762    82.83884703   195.06133172
 Q    267 266 109     1.623075644610    26.15523118   328.94868581
 Q    157 155 149     3.632651370788   112.80792329    16.58275859
 Q    269 157 155     2.960725065731   145.21915737    82.40175753
 Q    270 269 157     1.613808415919    23.68357122   219.75563592
 Q    203  93  92     3.862953369587   112.57337492   273.79946642
 Q    272 203  93     3.062347699407    62.13111519    73.44868027
 Q    272 203  93     1.606378370348    53.93403440    96.58454023
 Q    245  69  68     4.418727671540    92.09529967   330.02542070
 Q    275 245  69     2.999966277020    74.41359770   124.17883927
 Q    275 245  69     1.593320435394    52.60942227   129.81476955
 Q    258 257 117     4.967572083426   108.12640721   258.06681782
 Q    278 258 257     2.818797494717    73.27216511   135.82818794
 Q    278 258 257     1.583879119444    61.26334552   108.85980621
 Q     68  23   6     3.972472230457   109.54740925    90.83626220
 Q    281  68  23     2.725729341622   139.73509746   171.10206578
 Q    282 281  68     1.530794813793    27.14835772   201.59837627
 Q     56  20  17     8.373406139607   105.81241593   169.44581358
 Q    284  56  20     2.911405082534   114.28470759    87.58363401
 Q    285 284  56     1.589842667931    24.05452694   208.99719975
 Q    227 168 167     5.233859134899    91.76584835   324.53353295
 Q    287 227 168     2.902129644795    58.00450929   168.63406772
 Q    288 287 227     1.577213930426    24.80647794   354.33437636
 Q    142 140 132     3.573981239754    98.33293093   232.30348778
 Q    290 142 140     2.809089180473   129.25586427   223.89325494
 Q    291 290 142     1.557047184348    26.15473685   176.53000304
 Q    140 132 131     6.938280756913    91.31237265   209.01951449
 Q    293 140 132     2.925110494921   103.47794535     1.95935907
 Q    294 293 140     1.601368688605    24.09661053   227.08886873
 Q    249 248  33     6.622297119184   106.41774430   150.62470943
 Q    296 249 248     2.919061127378    49.77355266    54.21222327
 Q    297 296 249     1.596007695944    24.83085249    54.29694350
 Q    126 125  83     4.778055844987   135.74633164    29.41099824
 Q    299 126 125     2.983314424199    97.84449290    22.85082039
 Q    299 126 125     1.608044796022   106.76755049    44.85550856
 Q    129 128 130     6.903193104688   121.11928601   347.18588922
 Q    302 129 128     3.103641467159    67.99997581   309.20161304
 Q    302 129 128     1.638513522272    89.29631088   309.33723467
 Q    291 290 142     4.996137135175   131.19986953   291.73974330
 Q    305 291 290     2.794623203850   135.37676340   302.40830176
 Q    306 305 291     1.573814025781    27.60718702   152.18477969
 Q    139 138 137     4.081283491587   102.28813966   144.51221050
 Q    308 139 138     2.878407126264   174.77645171   207.20624359
 Q    308 139 138     1.587482432207   158.08570706   330.05056493
 Q    287 227 168     4.272870956336   152.25612656   353.82402065
 Q    311 287 227     2.944215149091    96.16788207   332.02735736
 Q    312 311 287     1.597349630903    23.38289632   355.49664866
 Q    167 106 104     4.265468129227   129.20277604   311.14071466
 Q    314 167 106     2.888129724034    64.14522913   111.04921740
 Q    314 167 106     1.578911137342    50.41734740    86.99964774
 Q     41  30  29     3.897969570371    93.23195172    75.08399523
 Q    317  41  30     2.891527997372   148.93612880    96.98520305
 Q    318 317  41     1.591077584570    25.02178637   211.24816742
 Q    210 209  59     5.378786022859   135.41874147    40.68096848
 Q    320 210 209     2.811757545783   107.12134235   131.78896610
 Q    320 210 209     1.560369194256    85.33854696   115.94372914
 Q    207 206 161     4.065064026412   154.69473979   150.19526295
 Q    323 207 206     2.826957030614    79.13831156   113.78160390
 Q    323 207 206     1.562656120874    63.85962478    90.75183026
 Q    264 263 162     4.327266539782   136.40490929   153.02553347
 Q    326 264 263     2.841761087279    74.19661655   145.84925069
 Q    326 264 263     1.569041782531    64.04272804   119.53362789
 Q    136 134  42     4.384938372690    96.80395990   115.13331398
 Q    329 136 134     2.719761708963   139.37693616     3.01086184
 Q    329 136 134     1.514848599637   143.32173621   317.51205746
 Q    201 200 173     6.193316137652   100.29861357   339.64034283
 Q    332 201 200     2.865039212648    92.66000146   274.89200729
 Q    332 201 200     1.548768629358    69.63134761   268.15073012
 Q     38  28  26     3.570832423048    89.43885725   193.87823529
 Q    335  38  28     2.893996962512   125.96236845   174.73318848
 Q    336 335  38     1.587482432207    24.59259837   139.49121242
 Q    184 183 182     3.980016270246   109.12119346   229.41954332
 Q    338 184 183     2.777190286472   117.22242499   201.30308630
 Q    338 184 183     1.563113104689   141.98357400   219.29599819
 Q    326 264 263     5.596971964879   156.54532473   265.09854967
 Q    341 326 264     2.855050376479    54.10904216     1.84244726
 Q    342 341 326     1.556129519801    27.50465385    43.12415346
 Q    330 329 136     4.408533021395   174.58452752   222.50632790
 Q    344 330 331     2.967110749935    79.17080985   296.28352587
 Q    344 330 331     1.604042465932   102.29271966   298.43433887
 Q    284  56  20     4.993670586446    45.26098090   231.59439587
 Q    347 284  56     2.908214231676    71.16989311    13.69442939
 Q    347 284  56     1.573133163095    50.06859972    30.09368330
 Q    214 212 159     4.426035529593    95.70339659   132.68946608
 Q    350 214 212     3.062231085188   102.86564058   202.98516867
 Q    351 350 214     1.628895697057    22.44341919   211.35197467
 Q     96  95  24     3.764730976805   147.45994921    93.46493293
 Q    353  96  95     2.901206624477   105.39387310   195.45043412
 Q    353  96  95     1.609709496557    76.92873306   191.97226233
 Q    132 131  46     4.301524784533   124.38048044   203.23725820
 Q    356 132 131     2.656661926502    87.12333251   139.08238904
 Q    356 132 131     1.507286125695    59.75191766   149.38334451
 Q    186 185  77     4.328545484038   168.88777525    92.11788813
 Q    359 186 187     2.848100039021    71.98424396   255.29922292
 Q    359 186 187     1.591638593574    63.95134873   227.11909068
 Q    177 176 114     7.740429892595   118.46601499   298.63346112
 Q    362 177 176     2.892947909791   143.71481003   107.78170833
 Q    363 362 177     1.564939705493    25.10564544   124.65036647
 Q    266 109 107     3.881996099221   130.07869780    58.59836096
 Q    365 266 109     2.813725430339    89.47175083   198.86474180
 Q    365 266 109     1.573133163095    71.90315106   219.47331023
 Q    171 170 157     4.356628253295   139.08134151   325.99541194
 Q    368 171 170     3.088127055660    68.54374052    41.89197851
 Q    369 368 171     1.637641508628    21.91913694    39.43767697
 Q    180 179  65     8.237862221705   103.69643888   263.06389147
 Q    371 180 179     2.893256494194    97.03036943   299.33460670
 Q    371 180 179     1.568586525947    87.28657963   322.83822872
 Q    339 338 184     6.186133304889    99.34029395    72.39058030
 Q    374 339 338     3.115584777499    76.10586933   235.95222605
 Q    375 374 339     1.618007308316    21.18884004   249.21060228
 Q    101  20  17     3.656412535184   107.58038645   222.66399013
 Q    377 101  20     2.951060127661   150.18354921   119.92663935
 Q    378 377 101     1.598690439447    24.40305809   216.57988927
 Q    121 120 119     4.040524375135   127.14789273   210.97100656
 Q    380 121 120     2.892515836320   119.83667572   157.50509484
 Q    380 121 120     1.591077584570   141.36800136   176.67943516
 Q    197 192 191     4.378866938588   113.36944105   303.62543064
 Q    383 197 192     2.771526748291    85.10823399   126.04421050
 Q    383 197 192     1.543340617763    63.25649270   141.89706307
 Q    336 335  38     4.201358887616   114.35320042   288.09260117
 Q    386 336 335     2.852234713406    83.86540772    48.10795209
 Q    387 386 336     1.561169999643    24.36074960   244.25501506
 Q    238 237 236     4.054816854997   101.74776168   252.96958419
 Q    389 238 237     2.814423381207   101.58206048   140.16907793
 Q    389 238 237     1.574154346690   129.44918012   136.38055463
 Q    309 308 310     7.132933941255    88.55783704    91.89292867
 Q    392 309 308     2.820697167512    52.62092607   314.97454752
 Q    392 309 308     1.525653983230    35.18533375   287.30354369
 Q    284  56  20     3.759367805201    61.21949472    39.35860324
 Q    395 284  56     2.966448723816   174.83704496   160.72981604
 Q    396 395 284     1.596566972583    22.73563331   191.57001055
 Q    178 177 176     4.142122780140    93.61488490   212.28759867
 Q    398 178 177     3.043984558998   126.59950671    95.75159796
 Q    398 178 177     1.619992458783   137.25771115    66.74771186
 Q    249 248  33     4.020012055080   146.86246950   129.00217180
 Q    401 249 248     2.962774803352    85.11528829   219.98676623
 Q    401 249 248     1.614250918921    66.55855086   235.88874794
 Q    299 126 125     4.420868792330   112.93784007   259.55731789
 Q    404 299 126     2.960845677813    91.75098570   327.57718418
 Q    405 404 299     1.621754996999    24.78233687   336.32945292
 Q    333 332 201     5.209546883591   124.60417813    74.58389583
 Q    407 333 332     2.882436383708   131.89433136   306.71544101
 Q    408 407 333     1.609487635968    26.59159079   323.91881123
 Q     92  20  17     3.341557362680   115.02029884   267.78539890
 Q    410  92  20     2.944942804533   137.64494059   184.36547751
 Q    410  92  20     1.571770552910   161.48137838   180.21443002
 Q    374 339 338     3.975976600493    85.99709680    47.44101833
 Q    413 374 339     2.814804008737    64.31770527   344.32012460
 Q    414 413 374     1.553832987381    26.83244529   298.29885472
 Q    295 294 293     4.000912176047   108.94563560   214.07054632
 Q    416 295 294     2.844712653683   122.74667422    35.89889502
 Q    417 416 295     1.583879119444    26.27068362   208.18995697
 Q    124 122  60     3.803094384963    85.52155228    88.86646110
 Q    419 124 122     2.991084886262   135.19264607    21.48866936
 Q    419 124 122     1.606378370348   146.13931020   348.97559171
 Q    181 180 179     4.021077900098   113.46878850   108.53862028
 Q    422 181 180     2.866285369557   116.40489188   328.43892220
 Q    422 181 180     1.587032465522   140.83324145   316.89152725
 Q    372 371 180     4.806335556407   122.72043576   231.71029759
 Q    425 372 371     2.807308861212    80.71693188   162.39343047
 Q    426 425 372     1.518380543344    24.84103072   327.72339045
 Q    408 407 333     4.281845875789   149.19361412   155.24713357
 Q    428 408 407     3.114151705301   122.82679100    98.04654953
 Q    428 408 407     1.646015464755   106.75925535   110.32925380
 Q    259 257 117     4.053055078348    93.70103749    58.81573989
 Q    431 259 257     2.975523669950   140.85934336   107.78358308
 Q    431 259 257     1.612480178315   165.01712765   111.25369820
 Q    371 180 179     4.734772843475   130.57180908    80.55260926
 Q    434 371 180     2.984391541065    82.15784187   245.14293099
 Q    435 434 371     1.638186571551    24.42810116   182.38898248
 Q    201 200 173     3.809849109208   140.21355197   335.89330350
 Q    437 201 200     2.836226490673    85.42416119   201.63681415
 Q    437 201 200     1.563569954941    72.72363580   178.08770461
 Q     45  44  46     3.507415193620    84.93085572    90.04140278
 Q    440  45  44     3.095288341363   173.84606245    40.85260882
 Q    441 440  45     1.662636854239    22.77098417    44.83113466
 Q    152 123 122     5.736151543051    67.05797820    20.34514810
 Q    443 152 123     3.036937473358    40.26986724   265.34321293
 Q    444 443 152     1.642431854346    24.16231639   218.22241256
 Q    392 309 308     4.530379474548   148.19089464    40.92136090
 Q    446 392 309     3.069336444640    49.59601964    82.03616867
 Q    446 392 309     1.626152984727    50.18348909   111.08074743
 Q    306 305 291     4.317724413163   153.99339071   257.09943920
 Q    449 306 305     2.770624663445    65.07430967   143.45573998
 Q    450 449 306     1.547961408396    27.79740240   300.02458583
 Q    314 167 106     5.917981447545    82.88372729   228.27874677
 Q    452 314 167     2.968554658086    48.13757202   253.54951898
 Q    452 314 167     1.580267590459    46.82427981   284.14079583
 Q    334 332 201     3.553137431044    86.52143385    65.56546937
 Q    455 334 332     3.037407787732   124.65957496   320.19166422
 Q    455 334 332     1.630867593841   140.91818592   340.16757611
 Q    376 375 374     3.893844782190    91.50705574   185.83575909
 Q    458 376 375     2.821013655274   119.39531587    46.37874806
 Q    458 376 375     1.588269567161   146.19266504    59.27092447
 Q    432 431 259     5.206221221115    92.52088388   242.66568082
 Q    461 432 431     2.914163575793   124.70653245    86.34844456
 Q    461 432 431     1.579928586360   109.70125086   107.24547606
 Q    209  59  13     3.822715594786    69.90122619    68.98718416
 Q    464 209  59     2.876980037356   144.78139130   184.34502950
 Q    464 209  59     1.563912505050   123.96465846   203.93934069
 Q    390 389 238     5.094590907803   174.44695573    47.20454907
 Q    467 390 391     2.877042099420    50.53740605   274.17357051
 Q    467 390 391     1.587932271387    37.50652633   241.76199392
 Q    322 320 210     4.161432678540    87.03357212   251.59675456
 Q    470 322 320     2.832887936829   150.87806875    28.31198745
 Q    470 322 320     1.539518024706   163.33748036    87.57520613
 Q    297 296 249     3.713780648749    90.91353396   219.98088609
 Q    473 297 296     3.062522612410    84.89495654   197.65072430
 Q    474 473 297     1.634148800821    21.04022360   312.53407193
 Q    393 392 309     4.301192697388    82.37156581    74.99071846
 Q    476 393 392     2.820507257809   101.08570901   135.01545599
 Q    477 476 393     1.540329670492    26.45410149   316.92291317
 Q    415 414 413     4.003767357821    79.29168452   270.76768739
 Q    479 415 414     3.021848764687   136.47861191   271.02688346
 Q    479 415 414     1.616903393806   158.64001207   257.83804207
 Q     42  41  30     5.276702826858   138.49933638    37.82650960
 Q    482  42  41     2.976183677427    97.68383286    86.66912360
 Q    483 482  42     1.600587995533    22.56890045    63.73365184
 Q    123 122  60     3.963832889568    82.47393278   196.87574941
 Q    485 123 122     2.970719204426   125.84772312   116.56596004
 Q    486 485 123     1.575401561048    24.46349538   298.38604182
 Q    412 410  92     3.627339035875   128.21766678   190.75914235
 Q    488 412 410     2.950757588254   147.08394519   320.27851757
 Q    489 488 412     1.606711793751    24.76741650   235.50485561
 Q    480 479 415     4.041540631398   172.58923581    53.24341692
 Q    491 480 481     2.797433026345    87.74087196   156.44164519
 Q    492 491 480     1.529861402234    27.49210502    50.96867014
 Q    214 212 159     3.926357982394    87.19402403   287.64945164
 Q    494 214 212     3.037407787732   154.79331099   120.01291532
 Q    494 214 212     1.638949355109   165.34666607   189.69829608
 Q    395 284  56     5.190593025079    83.68966736    59.62190451
 Q    497 395 284     2.796156184330    91.36617677   256.93671559
 Q    498 497 395     1.554292565323    27.50069303   226.36429852
 Q    460 458 376     3.980330294941    98.80556676   216.66752844
 Q    500 460 458     2.762169450994   105.75015420   110.16293001
 Q    500 460 458     1.559911406599   133.79451852   101.57466684
 Q    495 494 214     5.744207961481   107.66253114    28.20357757
 Q    503 495 494     2.835911700664   167.28403944   298.11476465
 Q    504 503 495     1.577666697460    26.43302506    76.17974787
 Q    135 134  42     4.363344497187   144.99170970   328.11377197
 Q    506 135 134     2.922056824086    74.96301104   323.54958768
 Q    506 135 134     1.587594903951    57.30593325   305.74577800
 Q    114 113  81     4.177277981879   163.73873173   134.54682869
 Q    509 114 113     2.864727588721    59.61857026    15.86141697
 Q    510 509 114     1.553373273470    24.60235865   303.18164631
 Q    216 215 144     4.252765582084   176.75233717    82.89762586
 Q    512 216 217     2.897696465850    75.00767927   223.74824842
 Q    513 512 216     1.576194729072    24.39453345   288.54905793
 Q    250 248  33     3.685498922284   107.12901026   236.41017783
 Q    515 250 248     3.147060737596   124.26838912   216.98469464
 Q    516 515 250     1.710593624239    23.58167077   200.74043375
 Q    298 297 296     3.919120701715    88.67507749   119.34297737
 Q    518 298 297     2.830176405055   144.79778153    56.53214904
 Q    518 298 297     1.565852206856   155.68233059     7.78073661
 Q     57  56  20     4.103143342396   137.68165420   150.11583490
 Q    521  57  56     2.968915525400    77.55909082   183.24501915
 Q    522 521  57     1.613033743568    25.44119059   305.19012265
 Q    387 386 336     5.354731654363   128.01021552   108.70584848
 Q    524 387 386     2.903421380270    57.02273177   274.50575415
 Q    525 524 387     1.576194729072    25.01512783    37.67527276
 Q    172 171 170     3.462017474498    84.67325811   128.32869784
 Q    527 172 171     2.679082541576   141.00840408    57.60701103
 Q    528 527 172     1.493481540670    29.39394997   183.94915072
 Q     98  29  14     3.276318645424   120.23183372   221.74043480
 Q    530  98  29     2.954144259826   170.27883124   234.39333654
 Q    530  98  29     1.596566972583   147.83703145   214.86643719
 Q    164 137 126     4.011074484384    59.60265722   306.16181293
 Q    533 164 137     2.896956943133    87.83366211   296.68008069
 Q    533 164 137     1.597796692101    62.84449198   289.26308228
 Q    379 378 377     4.235263722359    95.18352851   225.70161539
 Q    536 379 378     3.021494219376   121.47635622   236.47809074
 Q    536 379 378     1.625384195916   143.96767181   241.09673814
 Q    529 528 527     3.929767167704   101.81108827   135.29493973
 Q    539 529 528     2.798135041101   125.36982798    51.41384779
 Q    540 539 529     1.570293057577    27.29675460   182.51672612
 Q    366 365 266     5.336561173807   124.06091815   236.90973294
 Q    542 366 365     2.788226712964    85.68639739   307.16003344
 Q    542 366 365     1.546114749333    64.41740410   324.09026353
 Q    466 464 209     3.648688778540   113.36072292    22.12690788
 Q    545 466 464     3.018538055651   153.13126808   244.82473687
 Q    546 545 466     1.602594723626    23.86671243   142.43972050
 Q    196 194 108     3.564376166565    96.10163793   116.01116721
 Q    548 196 194     2.876917973954   151.00427099   223.16079237
 Q    548 196 194     1.587932271387   174.98890043   169.84200394
 Q    451 450 449     3.688888689048   105.17959239   231.40621302
 Q    551 451 450     3.078398093527   158.80703686   314.85559501
 Q    551 451 450     1.618338335832   171.25509647   247.64547391
 Q    522 521  57     3.941562847242   108.88598998   105.91778386
 Q    554 522 521     2.750119682775    89.32990161   179.87946243
 Q    554 522 521     1.561169999643    69.43100431   158.93142353
 Q    410  92  20     4.391570663160   101.88345560    86.97787537
 Q    557 410  92     2.846971358395   132.21845190   347.14031783
 Q    558 557 410     1.543687656845    26.09827313   261.72004334
 Q    400 398 178     4.367884387332    80.28110157   170.94106248
 Q    560 400 398     2.987680325456   120.15284689   345.09635041
 Q    560 400 398     1.595000503805   139.25311144     4.81635176
 Q    315 314 167     4.208068360585   161.68976374   176.17951627
 Q    563 315 314     3.004010802963    62.07816225   240.27843703
 Q    563 315 314     1.597908437857    58.43697127   265.97211870
 Q    564 563 315     5.160094361372   122.27545627    98.74757084
 Q    566 564 563     3.002821802004    75.22702296   170.27672016
 Q    567 566 564     1.581735768633    24.24821014   256.28963582
 Q    373 371 180     4.134917694776    99.76016469    79.89343049
 Q    569 373 371     2.776161411643   121.90699901    55.90002183
 Q    569 373 371     1.518733285954   137.09036995    27.33655809
 Q    463 461 432     3.816217592990   107.23301870   331.46176942
 Q    572 463 461     2.847535754630   165.69750823    49.57294289
 Q    573 572 463     1.555326119177    23.94111496   144.65536541
 Q     44  26   8     3.395517635200   119.12664588   309.13992738
 Q    575  44  26     2.919856203598   132.09945308   195.64469940
 Q    575  44  26     1.596343285440   156.01456256   187.49032617
 Q    571 569 373     4.070989426965   117.12209742   282.16142512
 Q    578 571 569     2.948760049681   147.55663049   131.83891073
 Q    578 571 569     1.580267590459   170.34937519   107.07718268
 Q    462 461 432     4.478013009722   128.28911930   221.81069483
 Q    581 462 461     3.016999705797    75.70866398   322.99868925
 Q    581 462 461     1.631524363152    72.60302320   298.74958975
 Q    505 504 503     3.884295179138   128.80929746   216.63383909
 Q    584 505 504     2.794048119329   155.13948206   329.50263585
 Q    585 584 505     1.555211313779    26.21065711   154.51626885
 Q    267 266 109     3.626354416140    87.33490601   257.17629260
 Q    587 267 266     3.056277859997   132.47847368   212.00103377
 Q    588 587 267     1.648075220810    22.70390357   210.32621390
 Q    347 284  56     4.515694251227   136.80060772   195.61036072
 Q    590 347 284     2.876235188143    76.35992121    84.89071708
 Q    591 590 347     1.568927980770    25.80992808   310.97968377
 Q    454 452 314     3.857125006835   106.59549559   120.47862939
 Q    593 454 452     2.989412954949   145.33104720   175.42429952
 Q    594 593 454     1.618669295650    25.68820563   220.58203434
 Q     68  23   6     3.160930618540    88.76626203   344.98491755
 Q    596  68  23     2.946215769115   157.53248189   124.44243658
 Q    596  68  23     1.589505705972   178.25547828   287.32325778
 Q    295 294 293     3.855874925775    86.22966408   111.58757573
 Q    599 295 294     3.045392019279   157.71167050   205.87978022
 Q    599 295 294     1.636114366410   173.54409993    94.13740417
 Q    577 575  44     3.841957768819   121.46248342   184.62714140
 Q    602 577 575     3.056044163876   128.94569162   158.60002877
 Q    602 577 575     1.623075644610   149.35320810   151.25682968
 Q    160 159 158     3.766437993810   122.62489410   255.63263622
 Q    605 160 159     2.905081339056   148.70440427   189.86509132
 Q    605 160 159     1.591414213705   174.17037307   208.65363357
 Q    514 513 512     3.858282128163   100.67657961   189.39254341
 Q    608 514 513     3.007218757351   144.74575325   194.34805747
 Q    609 608 514     1.614693300655    23.45424767   134.51703170
 Q    293 140 132     4.329617855657    38.19885085   179.42778112
 Q    611 293 140     2.948154467754    84.93931421    69.12989452
 Q    611 293 140     1.596678804403    76.21409623    46.03365811
 Q     95  24  23     3.914334029381   108.40334250   303.82586815
 Q    614  95  24     3.067183279560   143.19225431   151.36763806
 Q    615 614  95     1.622635548169    21.69034780   177.03422337
 Q    579 578 571     4.068005859559   129.31121318     9.41862751
 Q    617 579 578     3.102835939244    79.15909838   196.40744893
 Q    618 617 579     1.654131160661    22.52518431   339.49743294
 Q    262 261 260     6.128251032681   131.48349843   176.39143585
 Q    620 262 261     2.964040109645    22.64832194   211.30800953
 Q    621 620 262     1.631524363152    26.35855225   161.30116574

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
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

-------------------------------------
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 final074.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
Number of basis functions                   ...   3012
Number of shells                            ...   1204
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            ...   2676
   # of shells in Aux-J                     ...    940
   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 (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    285643
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    338634
          la=0 lb=0:  75724 shell pairs
          la=1 lb=0:  82531 shell pairs
          la=1 lb=1:  22383 shell pairs
          la=2 lb=0:  42492 shell pairs
          la=2 lb=1:  24084 shell pairs
          la=2 lb=2:   6284 shell pairs
          la=3 lb=0:  16557 shell pairs
          la=3 lb=1:   9637 shell pairs
          la=3 lb=2:   4940 shell pairs
          la=3 lb=3:   1011 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6121.754620720716 Eh

SHARK setup successfully completed in   9.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 401.9 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       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final074.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   6121.7546207207 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.723e-06
Time for diagonalization                   ...    1.217 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.483 sec
Total time needed                          ...    2.750 sec

Time for model grid setup =    2.190 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 (   3.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    369.956109023
     EX              =   -321.229139274
     EC              =    -12.654680217
     EX+EC           =   -333.883819491
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.7 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                  ...   475954
Total number of batches                      ...     7615
Average number of points per batch           ...       62
Average number of grid points per atom       ...      765
Time for grid setup =    7.648 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                  ...    60452
Total number of batches                      ...     1171
Average number of points per batch           ...       51
Average number of grid points per atom       ...       97
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                  ...   131587
Total number of batches                      ...     2239
Average number of points per batch           ...       58
Average number of grid points per atom       ...      212
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                  ...   280964
Total number of batches                      ...     4563
Average number of points per batch           ...       61
Average number of grid points per atom       ...      452
UseSFitting                                  ... on

Time for X-Grid setup             =   14.781 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.215 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2915.9492533306   0.000000000000 1.27496811  0.00162347  0.3969746 0.7000
  1  -2917.6250693258  -1.675815995169 0.91350010  0.00121057  0.1551760 0.7000
                               ***Turning on DIIS***
  2  -2918.1618905355  -0.536821209686 0.41720659  0.00088690  0.0366576 0.0000
  3  -2919.1259945070  -0.964103971489 0.87389039  0.00108394  0.0897065 0.0000
  4  -2919.3080723441  -0.182077837163 0.21034680  0.00027928  0.0183699 0.0000
  5  -2919.3141441045  -0.006071760366 0.07698787  0.00008073  0.0048121 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  -2919.31453269  -0.0003885847  0.000195  0.000195  0.022125  0.000019
               *** Restarting incremental Fock matrix formation ***
  7  -2919.31456430  -0.0000316066  0.000093  0.000259  0.056454  0.000063
  8  -2919.31456632  -0.0000020283  0.000109  0.000094  0.002832  0.000009
  9  -2919.31457344  -0.0000071188  0.000019  0.000047  0.008624  0.000012
 10  -2919.31457362  -0.0000001747  0.000016  0.000014  0.003843  0.000003
 11  -2919.31457386  -0.0000002455  0.000003  0.000010  0.006098  0.000005
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.318731082 Eh
New exchange energy                            =    -65.318976238 Eh
Exchange energy change after final integration =     -0.000245156 Eh
Total energy after final integration           =  -2919.314818926 Eh
Final COS-X integration done in                =   114.740 sec

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

Total Energy       :        -2919.31481893 Eh          -79438.59480 eV

Components:
Nuclear Repulsion  :         6121.75462072 Eh          166581.41207 eV
Electronic Energy  :        -9041.06943965 Eh         -246020.00687 eV
One Electron Energy:       -16335.11493579 Eh         -444501.07540 eV
Two Electron Energy:         7294.04549614 Eh          198481.06853 eV
Max COSX asymmetry :            0.00001171 Eh               0.00032 eV

Virial components:
Potential Energy   :        -5659.85905529 Eh         -154012.59474 eV
Kinetic Energy     :         2740.54423637 Eh           74573.99994 eV
Virial Ratio       :            2.06523178


DFT components:
N(Alpha)           :      185.000195605034 electrons
N(Beta)            :      185.000195605034 electrons
N(Total)           :      370.000391210068 electrons
E(X)               :     -260.145310503956 Eh       
E(C)               :      -15.013451376823 Eh       
E(XC)              :     -275.158761880779 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    9.3672e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.8834e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9294e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7478e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.5812e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final074.orca.gbw) ****
             **** DENSITY final074.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final074.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final074.orca.gbw) ****
             **** DENSITY final074.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.186092      -522.0801 
   1   2.0000     -19.169525      -521.6293 
   2   2.0000     -19.164827      -521.5014 
   3   2.0000     -19.163345      -521.4611 
   4   2.0000     -19.157125      -521.2919 
   5   2.0000     -19.155921      -521.2591 
   6   2.0000     -19.154104      -521.2097 
   7   2.0000     -19.153434      -521.1914 
   8   2.0000     -19.149951      -521.0966 
   9   2.0000     -19.148176      -521.0484 
  10   2.0000     -19.146991      -521.0161 
  11   2.0000     -19.145550      -520.9769 
  12   2.0000     -19.144164      -520.9392 
  13   2.0000     -19.142240      -520.8868 
  14   2.0000     -19.139095      -520.8012 
  15   2.0000     -19.137389      -520.7548 
  16   2.0000     -19.136964      -520.7433 
  17   2.0000     -19.136372      -520.7272 
  18   2.0000     -19.133070      -520.6373 
  19   2.0000     -19.131939      -520.6065 
  20   2.0000     -19.131765      -520.6018 
  21   2.0000     -19.128721      -520.5190 
  22   2.0000     -19.128601      -520.5157 
  23   2.0000     -19.124462      -520.4031 
  24   2.0000     -19.123183      -520.3683 
  25   2.0000     -19.121137      -520.3126 
  26   2.0000     -19.118496      -520.2407 
  27   2.0000     -19.117860      -520.2234 
  28   2.0000     -19.108246      -519.9618 
  29   2.0000     -19.107063      -519.9296 
  30   2.0000     -19.105630      -519.8906 
  31   2.0000     -19.094296      -519.5822 
  32   2.0000     -19.089895      -519.4624 
  33   2.0000     -19.085477      -519.3422 
  34   2.0000     -10.237009      -278.5632 
  35   2.0000     -10.233769      -278.4750 
  36   2.0000     -10.171309      -276.7754 
  37   2.0000     -10.161295      -276.5029 
  38   2.0000      -1.077637       -29.3240 
  39   2.0000      -1.072217       -29.1765 
  40   2.0000      -1.061723       -28.8910 
  41   2.0000      -1.052921       -28.6514 
  42   2.0000      -1.045685       -28.4545 
  43   2.0000      -1.043589       -28.3975 
  44   2.0000      -1.039927       -28.2978 
  45   2.0000      -1.038869       -28.2691 
  46   2.0000      -1.038673       -28.2637 
  47   2.0000      -1.036463       -28.2036 
  48   2.0000      -1.031480       -28.0680 
  49   2.0000      -1.030878       -28.0516 
  50   2.0000      -1.029200       -28.0059 
  51   2.0000      -1.028623       -27.9903 
  52   2.0000      -1.026641       -27.9363 
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 1378   0.0000       2.433556        66.2204 
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 1385   0.0000       2.449750        66.6611 
 1386   0.0000       2.452266        66.7295 
 1387   0.0000       2.454885        66.8008 
 1388   0.0000       2.456269        66.8385 
 1389   0.0000       2.461742        66.9874 
 1390   0.0000       2.463635        67.0389 
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 1393   0.0000       2.470387        67.2227 
 1394   0.0000       2.472643        67.2840 
 1395   0.0000       2.475178        67.3530 
 1396   0.0000       2.478622        67.4467 
 1397   0.0000       2.480248        67.4910 
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 1407   0.0000       2.508188        68.2513 
 1408   0.0000       2.510099        68.3033 
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 1450   0.0000       2.646284        72.0091 
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 1473   0.0000       2.730325        74.2959 
 1474   0.0000       2.733272        74.3761 
 1475   0.0000       2.741560        74.6016 
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 1477   0.0000       2.754645        74.9577 
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 1496   0.0000       2.862503        77.8927 
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 1499   0.0000       2.881041        78.3971 
 1500   0.0000       2.895647        78.7946 
 1501   0.0000       2.901419        78.9516 
 1502   0.0000       2.906704        79.0954 
 1503   0.0000       2.926711        79.6399 
 1504   0.0000       2.935805        79.8873 
 1505   0.0000       2.938262        79.9542 
 1506   0.0000       2.958507        80.5051 
 1507   0.0000       2.972096        80.8748 
 1508   0.0000       2.987180        81.2853 
 1509   0.0000       2.992726        81.4362 
 1510   0.0000       3.011236        81.9399 
 1511   0.0000       3.025658        82.3323 
 1512   0.0000       3.042115        82.7802 
 1513   0.0000       3.059197        83.2450 
 1514   0.0000       3.088252        84.0356 
 1515   0.0000       3.091426        84.1220 
 1516   0.0000       3.119669        84.8905 
 1517   0.0000       3.136837        85.3577 
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 1520   0.0000       3.184411        86.6522 
 1521   0.0000       3.189197        86.7825 
 1522   0.0000       3.200553        87.0915 
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 1528   0.0000       3.256871        88.6240 
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 1814   0.0000       4.033275       109.7510 
 1815   0.0000       4.034390       109.7813 
 1816   0.0000       4.036784       109.8465 
 1817   0.0000       4.037958       109.8784 
 1818   0.0000       4.040414       109.9453 
 1819   0.0000       4.043695       110.0345 
 1820   0.0000       4.045361       110.0799 
 1821   0.0000       4.046951       110.1231 
 1822   0.0000       4.047780       110.1457 
 1823   0.0000       4.051974       110.2598 
 1824   0.0000       4.053695       110.3067 
 1825   0.0000       4.054653       110.3327 
 1826   0.0000       4.056706       110.3886 
 1827   0.0000       4.057848       110.4197 
 1828   0.0000       4.059711       110.4704 
 1829   0.0000       4.062421       110.5441 
 1830   0.0000       4.065334       110.6234 
 1831   0.0000       4.066651       110.6592 
 1832   0.0000       4.067098       110.6714 
 1833   0.0000       4.069724       110.7428 
 1834   0.0000       4.071972       110.8040 
 1835   0.0000       4.073937       110.8575 
 1836   0.0000       4.075587       110.9024 
 1837   0.0000       4.078328       110.9770 
 1838   0.0000       4.081400       111.0606 
 1839   0.0000       4.083368       111.1141 
 1840   0.0000       4.084321       111.1400 
 1841   0.0000       4.085465       111.1711 
 1842   0.0000       4.088502       111.2538 
 1843   0.0000       4.090289       111.3024 
 1844   0.0000       4.092115       111.3521 
 1845   0.0000       4.094082       111.4056 
 1846   0.0000       4.097839       111.5079 
 1847   0.0000       4.100390       111.5773 
 1848   0.0000       4.102033       111.6220 
 1849   0.0000       4.103589       111.6643 
 1850   0.0000       4.107983       111.7839 
 1851   0.0000       4.108609       111.8009 
 1852   0.0000       4.111722       111.8856 
 1853   0.0000       4.113974       111.9469 
 1854   0.0000       4.115143       111.9787 
 1855   0.0000       4.117096       112.0319 
 1856   0.0000       4.119710       112.1030 
 1857   0.0000       4.121683       112.1567 
 1858   0.0000       4.122653       112.1831 
 1859   0.0000       4.125474       112.2599 
 1860   0.0000       4.128636       112.3459 
 1861   0.0000       4.130434       112.3948 
 1862   0.0000       4.132553       112.4525 
 1863   0.0000       4.135267       112.5263 
 1864   0.0000       4.138036       112.6017 
 1865   0.0000       4.139890       112.6521 
 1866   0.0000       4.143871       112.7605 
 1867   0.0000       4.146209       112.8241 
 1868   0.0000       4.148475       112.8858 
 1869   0.0000       4.149551       112.9150 
 1870   0.0000       4.150840       112.9501 
 1871   0.0000       4.152570       112.9972 
 1872   0.0000       4.155096       113.0659 
 1873   0.0000       4.158467       113.1576 
 1874   0.0000       4.160084       113.2016 
 1875   0.0000       4.162278       113.2614 
 1876   0.0000       4.162364       113.2637 
 1877   0.0000       4.167174       113.3946 
 1878   0.0000       4.170374       113.4817 
 1879   0.0000       4.173408       113.5642 
 1880   0.0000       4.173736       113.5731 
 1881   0.0000       4.174288       113.5882 
 1882   0.0000       4.178667       113.7073 
 1883   0.0000       4.178961       113.7153 
 1884   0.0000       4.182186       113.8031 
 1885   0.0000       4.185206       113.8853 
 1886   0.0000       4.188201       113.9667 
 1887   0.0000       4.189402       113.9994 
 1888   0.0000       4.191898       114.0673 
 1889   0.0000       4.196088       114.1814 
 1890   0.0000       4.196360       114.1888 
 1891   0.0000       4.198297       114.2415 
 1892   0.0000       4.199859       114.2840 
 1893   0.0000       4.203782       114.3907 
 1894   0.0000       4.204859       114.4200 
 1895   0.0000       4.209173       114.5374 
 1896   0.0000       4.209791       114.5543 
 1897   0.0000       4.213096       114.6442 
 1898   0.0000       4.216468       114.7359 
 1899   0.0000       4.217282       114.7581 
 1900   0.0000       4.221834       114.8819 
 1901   0.0000       4.223402       114.9246 
 1902   0.0000       4.226436       115.0072 
 1903   0.0000       4.229992       115.1039 
 1904   0.0000       4.233369       115.1958 
 1905   0.0000       4.238130       115.3254 
 1906   0.0000       4.240011       115.3766 
 1907   0.0000       4.240112       115.3793 
 1908   0.0000       4.244664       115.5032 
 1909   0.0000       4.245688       115.5310 
 1910   0.0000       4.246191       115.5447 
 1911   0.0000       4.249389       115.6318 
 1912   0.0000       4.251741       115.6957 
 1913   0.0000       4.256208       115.8173 
 1914   0.0000       4.260739       115.9406 
 1915   0.0000       4.262347       115.9844 
 1916   0.0000       4.263698       116.0211 
 1917   0.0000       4.267420       116.1224 
 1918   0.0000       4.271314       116.2284 
 1919   0.0000       4.275164       116.3331 
 1920   0.0000       4.276562       116.3712 
 1921   0.0000       4.277624       116.4001 
 1922   0.0000       4.281940       116.5175 
 1923   0.0000       4.284543       116.5883 
 1924   0.0000       4.286354       116.6376 
 1925   0.0000       4.287692       116.6740 
 1926   0.0000       4.290733       116.7568 
 1927   0.0000       4.292593       116.8074 
 1928   0.0000       4.295131       116.8765 
 1929   0.0000       4.298575       116.9702 
 1930   0.0000       4.300359       117.0187 
 1931   0.0000       4.303316       117.0992 
 1932   0.0000       4.305084       117.1473 
 1933   0.0000       4.307915       117.2243 
 1934   0.0000       4.313108       117.3656 
 1935   0.0000       4.313937       117.3882 
 1936   0.0000       4.316807       117.4663 
 1937   0.0000       4.319292       117.5339 
 1938   0.0000       4.322381       117.6180 
 1939   0.0000       4.327593       117.7598 
 1940   0.0000       4.329384       117.8085 
 1941   0.0000       4.331609       117.8691 
 1942   0.0000       4.334101       117.9369 
 1943   0.0000       4.337860       118.0392 
 1944   0.0000       4.342159       118.1562 
 1945   0.0000       4.343995       118.2061 
 1946   0.0000       4.346256       118.2676 
 1947   0.0000       4.348179       118.3200 
 1948   0.0000       4.354020       118.4789 
 1949   0.0000       4.356052       118.5342 
 1950   0.0000       4.357503       118.5737 
 1951   0.0000       4.361758       118.6895 
 1952   0.0000       4.365876       118.8015 
 1953   0.0000       4.372525       118.9824 
 1954   0.0000       4.375068       119.0516 
 1955   0.0000       4.383751       119.2879 
 1956   0.0000       4.384324       119.3035 
 1957   0.0000       4.389846       119.4538 
 1958   0.0000       4.394644       119.5843 
 1959   0.0000       4.396463       119.6338 
 1960   0.0000       4.398335       119.6848 
 1961   0.0000       4.404616       119.8557 
 1962   0.0000       4.408757       119.9684 
 1963   0.0000       4.410990       120.0291 
 1964   0.0000       4.420420       120.2857 
 1965   0.0000       4.421317       120.3101 
 1966   0.0000       4.425823       120.4328 
 1967   0.0000       4.429832       120.5419 
 1968   0.0000       4.430811       120.5685 
 1969   0.0000       4.433913       120.6529 
 1970   0.0000       4.438497       120.7776 
 1971   0.0000       4.443278       120.9077 
 1972   0.0000       4.445722       120.9742 
 1973   0.0000       4.450785       121.1120 
 1974   0.0000       4.457309       121.2895 
 1975   0.0000       4.459399       121.3464 
 1976   0.0000       4.463869       121.4681 
 1977   0.0000       4.468216       121.5863 
 1978   0.0000       4.477177       121.8302 
 1979   0.0000       4.484321       122.0246 
 1980   0.0000       4.491108       122.2093 
 1981   0.0000       4.492599       122.2498 
 1982   0.0000       4.496757       122.3630 
 1983   0.0000       4.498712       122.4162 
 1984   0.0000       4.507717       122.6612 
 1985   0.0000       4.510790       122.7448 
 1986   0.0000       4.517873       122.9376 
 1987   0.0000       4.525061       123.1332 
 1988   0.0000       4.529916       123.2653 
 1989   0.0000       4.531867       123.3184 
 1990   0.0000       4.534672       123.3947 
 1991   0.0000       4.539858       123.5358 
 1992   0.0000       4.544707       123.6678 
 1993   0.0000       4.546531       123.7174 
 1994   0.0000       4.549688       123.8033 
 1995   0.0000       4.554070       123.9225 
 1996   0.0000       4.557830       124.0249 
 1997   0.0000       4.561840       124.1340 
 1998   0.0000       4.565817       124.2422 
 1999   0.0000       4.570385       124.3665 
 2000   0.0000       4.574728       124.4847 
 2001   0.0000       4.580225       124.6343 
 2002   0.0000       4.585271       124.7716 
 2003   0.0000       4.591314       124.9360 
 2004   0.0000       4.595149       125.0404 
 2005   0.0000       4.599841       125.1680 
 2006   0.0000       4.603092       125.2565 
 2007   0.0000       4.611935       125.4971 
 2008   0.0000       4.618416       125.6735 
 2009   0.0000       4.632887       126.0673 
 2010   0.0000       4.635541       126.1395 
 2011   0.0000       4.637213       126.1850 
 2012   0.0000       4.641974       126.3145 
 2013   0.0000       4.644325       126.3785 
 2014   0.0000       4.651505       126.5739 
 2015   0.0000       4.656230       126.7025 
 2016   0.0000       4.660387       126.8156 
 2017   0.0000       4.668416       127.0341 
 2018   0.0000       4.676836       127.2632 
 2019   0.0000       4.679450       127.3343 
 2020   0.0000       4.681626       127.3935 
 2021   0.0000       4.687192       127.5450 
 2022   0.0000       4.691811       127.6707 
 2023   0.0000       4.694106       127.7331 
 2024   0.0000       4.698157       127.8433 
 2025   0.0000       4.699011       127.8666 
 2026   0.0000       4.705294       128.0376 
 2027   0.0000       4.709785       128.1598 
 2028   0.0000       4.711085       128.1951 
 2029   0.0000       4.714858       128.2978 
 2030   0.0000       4.719548       128.4254 
 2031   0.0000       4.720365       128.4477 
 2032   0.0000       4.722295       128.5002 
 2033   0.0000       4.730023       128.7105 
 2034   0.0000       4.734122       128.8220 
 2035   0.0000       4.734977       128.8453 
 2036   0.0000       4.737202       128.9058 
 2037   0.0000       4.739829       128.9773 
 2038   0.0000       4.741292       129.0171 
 2039   0.0000       4.743217       129.0695 
 2040   0.0000       4.747244       129.1791 
 2041   0.0000       4.750104       129.2569 
 2042   0.0000       4.752655       129.3263 
 2043   0.0000       4.754150       129.3670 
 2044   0.0000       4.756637       129.4347 
 2045   0.0000       4.760730       129.5461 
 2046   0.0000       4.762240       129.5871 
 2047   0.0000       4.763286       129.6156 
 2048   0.0000       4.766824       129.7119 
 2049   0.0000       4.768413       129.7551 
 2050   0.0000       4.770291       129.8062 
 2051   0.0000       4.772900       129.8772 
 2052   0.0000       4.775318       129.9430 
 2053   0.0000       4.778581       130.0318 
 2054   0.0000       4.781156       130.1019 
 2055   0.0000       4.781969       130.1240 
 2056   0.0000       4.783187       130.1571 
 2057   0.0000       4.787764       130.2817 
 2058   0.0000       4.790232       130.3488 
 2059   0.0000       4.790873       130.3663 
 2060   0.0000       4.793042       130.4253 
 2061   0.0000       4.795489       130.4919 
 2062   0.0000       4.797915       130.5579 
 2063   0.0000       4.799521       130.6016 
 2064   0.0000       4.802780       130.6903 
 2065   0.0000       4.804973       130.7500 
 2066   0.0000       4.809350       130.8691 
 2067   0.0000       4.812309       130.9496 
 2068   0.0000       4.813868       130.9920 
 2069   0.0000       4.815753       131.0433 
 2070   0.0000       4.818603       131.1208 
 2071   0.0000       4.820802       131.1807 
 2072   0.0000       4.824350       131.2772 
 2073   0.0000       4.826190       131.3273 
 2074   0.0000       4.827080       131.3515 
 2075   0.0000       4.832356       131.4951 
 2076   0.0000       4.833544       131.5274 
 2077   0.0000       4.837175       131.6262 
 2078   0.0000       4.838948       131.6745 
 2079   0.0000       4.840719       131.7227 
 2080   0.0000       4.841508       131.7441 
 2081   0.0000       4.844104       131.8148 
 2082   0.0000       4.845526       131.8535 
 2083   0.0000       4.848719       131.9404 
 2084   0.0000       4.850632       131.9924 
 2085   0.0000       4.852644       132.0472 
 2086   0.0000       4.856024       132.1391 
 2087   0.0000       4.860007       132.2475 
 2088   0.0000       4.861085       132.2769 
 2089   0.0000       4.866242       132.4172 
 2090   0.0000       4.871877       132.5705 
 2091   0.0000       4.875008       132.6557 
 2092   0.0000       4.878907       132.7618 
 2093   0.0000       4.880770       132.8125 
 2094   0.0000       4.881498       132.8323 
 2095   0.0000       4.882683       132.8646 
 2096   0.0000       4.886973       132.9813 
 2097   0.0000       4.889640       133.0539 
 2098   0.0000       4.892904       133.1427 
 2099   0.0000       4.895201       133.2052 
 2100   0.0000       4.897592       133.2703 
 2101   0.0000       4.901504       133.3767 
 2102   0.0000       4.903103       133.4202 
 2103   0.0000       4.906539       133.5137 
 2104   0.0000       4.907343       133.5356 
 2105   0.0000       4.909416       133.5920 
 2106   0.0000       4.913542       133.7043 
 2107   0.0000       4.915594       133.7601 
 2108   0.0000       4.919254       133.8597 
 2109   0.0000       4.920288       133.8878 
 2110   0.0000       4.922207       133.9401 
 2111   0.0000       4.924096       133.9915 
 2112   0.0000       4.926710       134.0626 
 2113   0.0000       4.929842       134.1478 
 2114   0.0000       4.932683       134.2251 
 2115   0.0000       4.936851       134.3386 
 2116   0.0000       4.939188       134.4021 
 2117   0.0000       4.940504       134.4379 
 2118   0.0000       4.945119       134.5635 
 2119   0.0000       4.947908       134.6394 
 2120   0.0000       4.952915       134.7757 
 2121   0.0000       4.953088       134.7804 
 2122   0.0000       4.959093       134.9438 
 2123   0.0000       4.960162       134.9729 
 2124   0.0000       4.962688       135.0416 
 2125   0.0000       4.967211       135.1647 
 2126   0.0000       4.971277       135.2753 
 2127   0.0000       4.974685       135.3681 
 2128   0.0000       4.976156       135.4081 
 2129   0.0000       4.978592       135.4744 
 2130   0.0000       4.982887       135.5912 
 2131   0.0000       4.987142       135.7070 
 2132   0.0000       4.988599       135.7467 
 2133   0.0000       4.993360       135.8762 
 2134   0.0000       4.998283       136.0102 
 2135   0.0000       5.004573       136.1813 
 2136   0.0000       5.006960       136.2463 
 2137   0.0000       5.010161       136.3334 
 2138   0.0000       5.013637       136.4280 
 2139   0.0000       5.014004       136.4380 
 2140   0.0000       5.019124       136.5773 
 2141   0.0000       5.023186       136.6878 
 2142   0.0000       5.024885       136.7341 
 2143   0.0000       5.031583       136.9163 
 2144   0.0000       5.035404       137.0203 
 2145   0.0000       5.038617       137.1077 
 2146   0.0000       5.041223       137.1786 
 2147   0.0000       5.043377       137.2373 
 2148   0.0000       5.049416       137.4016 
 2149   0.0000       5.050935       137.4429 
 2150   0.0000       5.054531       137.5408 
 2151   0.0000       5.063765       137.7921 
 2152   0.0000       5.065306       137.8340 
 2153   0.0000       5.070350       137.9712 
 2154   0.0000       5.071802       138.0108 
 2155   0.0000       5.077665       138.1703 
 2156   0.0000       5.080102       138.2366 
 2157   0.0000       5.084928       138.3679 
 2158   0.0000       5.091161       138.5375 
 2159   0.0000       5.092697       138.5793 
 2160   0.0000       5.094810       138.6368 
 2161   0.0000       5.095343       138.6513 
 2162   0.0000       5.098097       138.7263 
 2163   0.0000       5.100614       138.7948 
 2164   0.0000       5.105774       138.9352 
 2165   0.0000       5.111058       139.0789 
 2166   0.0000       5.114054       139.1605 
 2167   0.0000       5.115851       139.2094 
 2168   0.0000       5.119564       139.3104 
 2169   0.0000       5.120855       139.3455 
 2170   0.0000       5.132016       139.6493 
 2171   0.0000       5.140733       139.8865 
 2172   0.0000       5.145995       140.0296 
 2173   0.0000       5.152574       140.2087 
 2174   0.0000       5.155398       140.2855 
 2175   0.0000       5.158933       140.3817 
 2176   0.0000       5.165236       140.5532 
 2177   0.0000       5.169056       140.6572 
 2178   0.0000       5.170378       140.6931 
 2179   0.0000       5.171950       140.7359 
 2180   0.0000       5.177248       140.8801 
 2181   0.0000       5.181396       140.9930 
 2182   0.0000       5.183046       141.0379 
 2183   0.0000       5.192010       141.2818 
 2184   0.0000       5.193679       141.3272 
 2185   0.0000       5.201991       141.5534 
 2186   0.0000       5.208863       141.7404 
 2187   0.0000       5.211490       141.8118 
 2188   0.0000       5.213702       141.8721 
 2189   0.0000       5.220604       142.0598 
 2190   0.0000       5.221868       142.0942 
 2191   0.0000       5.224911       142.1771 
 2192   0.0000       5.228949       142.2869 
 2193   0.0000       5.236377       142.4891 
 2194   0.0000       5.238589       142.5492 
 2195   0.0000       5.241465       142.6275 
 2196   0.0000       5.246576       142.7666 
 2197   0.0000       5.252892       142.9385 
 2198   0.0000       5.254782       142.9899 
 2199   0.0000       5.264117       143.2439 
 2200   0.0000       5.267102       143.3251 
 2201   0.0000       5.267984       143.3491 
 2202   0.0000       5.274415       143.5241 
 2203   0.0000       5.287327       143.8755 
 2204   0.0000       5.290243       143.9548 
 2205   0.0000       5.294269       144.0644 
 2206   0.0000       5.298741       144.1861 
 2207   0.0000       5.300742       144.2405 
 2208   0.0000       5.307021       144.4114 
 2209   0.0000       5.314706       144.6205 
 2210   0.0000       5.318618       144.7270 
 2211   0.0000       5.329849       145.0326 
 2212   0.0000       5.333579       145.1341 
 2213   0.0000       5.342402       145.3742 
 2214   0.0000       5.355997       145.7441 
 2215   0.0000       5.359264       145.8330 
 2216   0.0000       5.364232       145.9682 
 2217   0.0000       5.378225       146.3490 
 2218   0.0000       5.383076       146.4810 
 2219   0.0000       5.389389       146.6527 
 2220   0.0000       5.396591       146.8487 
 2221   0.0000       5.402037       146.9969 
 2222   0.0000       5.404113       147.0534 
 2223   0.0000       5.410167       147.2181 
 2224   0.0000       5.414493       147.3358 
 2225   0.0000       5.416622       147.3938 
 2226   0.0000       5.422356       147.5498 
 2227   0.0000       5.429764       147.7514 
 2228   0.0000       5.431365       147.7949 
 2229   0.0000       5.434483       147.8798 
 2230   0.0000       5.439771       148.0237 
 2231   0.0000       5.446451       148.2055 
 2232   0.0000       5.449856       148.2981 
 2233   0.0000       5.466654       148.7552 
 2234   0.0000       5.472856       148.9240 
 2235   0.0000       5.476688       149.0282 
 2236   0.0000       5.478465       149.0766 
 2237   0.0000       5.484099       149.2299 
 2238   0.0000       5.487635       149.3261 
 2239   0.0000       5.499153       149.6395 
 2240   0.0000       5.515045       150.0720 
 2241   0.0000       5.533425       150.5721 
 2242   0.0000       5.540334       150.7602 
 2243   0.0000       5.551445       151.0625 
 2244   0.0000       5.561954       151.3485 
 2245   0.0000       5.566782       151.4798 
 2246   0.0000       5.575108       151.7064 
 2247   0.0000       5.593619       152.2101 
 2248   0.0000       5.609117       152.6318 
 2249   0.0000       5.616784       152.8405 
 2250   0.0000       5.632673       153.2728 
 2251   0.0000       5.662848       154.0939 
 2252   0.0000       5.668499       154.2477 
 2253   0.0000       5.677732       154.4989 
 2254   0.0000       5.682582       154.6309 
 2255   0.0000       5.684639       154.6869 
 2256   0.0000       5.701644       155.1496 
 2257   0.0000       5.714269       155.4932 
 2258   0.0000       5.717353       155.5771 
 2259   0.0000       5.723780       155.7520 
 2260   0.0000       5.734717       156.0496 
 2261   0.0000       5.748879       156.4350 
 2262   0.0000       5.755718       156.6210 
 2263   0.0000       5.770822       157.0320 
 2264   0.0000       5.780330       157.2908 
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 2271   0.0000       5.818027       158.3166 
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 2275   0.0000       5.856890       159.3741 
 2276   0.0000       5.860527       159.4731 
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 2279   0.0000       5.896069       160.4402 
 2280   0.0000       5.903219       160.6348 
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 2283   0.0000       5.928758       161.3297 
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 2287   0.0000       5.943323       161.7260 
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 2292   0.0000       5.989439       162.9809 
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 2297   0.0000       6.012564       163.6102 
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 2299   0.0000       6.017077       163.7330 
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 2307   0.0000       6.045852       164.5160 
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 2325   0.0000       6.113399       166.3540 
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 2330   0.0000       6.130451       166.8181 
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 2340   0.0000       6.172659       167.9666 
 2341   0.0000       6.177974       168.1112 
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 2344   0.0000       6.187075       168.3589 
 2345   0.0000       6.194121       168.5506 
 2346   0.0000       6.201533       168.7523 
 2347   0.0000       6.206323       168.8826 
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 2353   0.0000       6.238182       169.7496 
 2354   0.0000       6.245814       169.9572 
 2355   0.0000       6.248032       170.0176 
 2356   0.0000       6.254772       170.2010 
 2357   0.0000       6.260541       170.3580 
 2358   0.0000       6.270435       170.6272 
 2359   0.0000       6.274892       170.7485 
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 2363   0.0000       6.304538       171.5552 
 2364   0.0000       6.312416       171.7696 
 2365   0.0000       6.315275       171.8474 
 2366   0.0000       6.321240       172.0097 
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 2368   0.0000       6.331308       172.2837 
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 2373   0.0000       6.365598       173.2167 
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 2376   0.0000       6.381537       173.6504 
 2377   0.0000       6.382546       173.6779 
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 2386   0.0000       6.458767       175.7520 
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 2701   0.0000       7.613117       207.1634 
 2702   0.0000       7.636821       207.8085 
 2703   0.0000       7.647525       208.0997 
 2704   0.0000       7.659342       208.4213 
 2705   0.0000       7.661029       208.4672 
 2706   0.0000       7.670471       208.7241 
 2707   0.0000       7.682957       209.0639 
 2708   0.0000       7.708779       209.7665 
 2709   0.0000       7.737680       210.5530 
 2710   0.0000       7.744748       210.7453 
 2711   0.0000       7.777229       211.6292 
 2712   0.0000       8.089126       220.1163 
 2713   0.0000       8.096001       220.3034 
 2714   0.0000       8.098041       220.3589 
 2715   0.0000       8.148750       221.7388 
 2716   0.0000       8.175056       222.4546 
 2717   0.0000       8.182337       222.6527 
 2718   0.0000       8.203428       223.2266 
 2719   0.0000       8.207720       223.3434 
 2720   0.0000       8.210480       223.4185 
 2721   0.0000       8.214129       223.5178 
 2722   0.0000       8.217521       223.6101 
 2723   0.0000       8.223855       223.7825 
 2724   0.0000       8.227945       223.8938 
 2725   0.0000       8.241703       224.2681 
 2726   0.0000       8.246091       224.3876 
 2727   0.0000       8.259334       224.7479 
 2728   0.0000       8.276073       225.2034 
 2729   0.0000       8.300396       225.8653 
 2730   0.0000       8.304717       225.9829 
 2731   0.0000       8.311778       226.1750 
 2732   0.0000       8.317490       226.3304 
 2733   0.0000       8.325192       226.5400 
 2734   0.0000       8.350455       227.2274 
 2735   0.0000       8.361864       227.5379 
 2736   0.0000       8.366006       227.6506 
 2737   0.0000       8.404104       228.6873 
 2738   0.0000       8.411181       228.8799 
 2739   0.0000       8.414928       228.9818 
 2740   0.0000       8.449164       229.9134 
 2741   0.0000       8.473307       230.5704 
 2742   0.0000       8.483237       230.8406 
 2743   0.0000       8.490750       231.0451 
 2744   0.0000       8.492717       231.0986 
 2745   0.0000       8.502394       231.3619 
 2746   0.0000      13.113079       356.8250 
 2747   0.0000      13.268620       361.0575 
 2748   0.0000      13.429339       365.4309 
 2749   0.0000      13.449175       365.9707 
 2750   0.0000      13.476909       366.7253 
 2751   0.0000      13.516267       367.7963 
 2752   0.0000      13.591021       369.8305 
 2753   0.0000      13.707610       373.0030 
 2754   0.0000      13.728076       373.5599 
 2755   0.0000      13.793633       375.3438 
 2756   0.0000      13.867626       377.3573 
 2757   0.0000      13.913259       378.5990 
 2758   0.0000      13.925223       378.9246 
 2759   0.0000      13.963566       379.9680 
 2760   0.0000      13.981119       380.4456 
 2761   0.0000      14.085180       383.2772 
 2762   0.0000      14.157269       385.2389 
 2763   0.0000      14.231101       387.2479 
 2764   0.0000      14.246160       387.6577 
 2765   0.0000      14.255892       387.9225 
 2766   0.0000      14.275078       388.4446 
 2767   0.0000      14.394153       391.6848 
 2768   0.0000      14.452213       393.2647 
 2769   0.0000      14.553549       396.0222 
 2770   0.0000      14.691484       399.7756 
 2771   0.0000      14.905135       405.5893 
 2772   0.0000      14.960720       407.1019 
 2773   0.0000      15.022888       408.7936 
 2774   0.0000      15.057960       409.7479 
 2775   0.0000      15.104374       411.0109 
 2776   0.0000      15.177369       412.9972 
 2777   0.0000      15.244036       414.8113 
 2778   0.0000      15.495916       421.6653 
 2779   0.0000      15.571489       423.7218 
 2780   0.0000      16.419943       446.8094 
 2781   0.0000      16.499015       448.9610 
 2782   0.0000      16.853472       458.6063 
 2783   0.0000      17.548080       477.5075 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.391420
   1 H :    0.237322
   2 H :    0.175708
   3 C :   -0.237123
   4 H :    0.177195
   5 H :    0.230248
   6 C :   -0.124495
   7 H :    0.156072
   8 H :    0.198049
   9 C :   -0.324066
  10 H :    0.228399
  11 H :    0.210213
  12 O :   -0.453884
  13 H :    0.136524
  14 O :   -0.499186
  15 H :    0.199733
  16 O :   -0.543559
  17 H :    0.272010
  18 H :    0.269552
  19 O :   -0.614634
  20 H :    0.297698
  21 H :    0.324628
  22 O :   -0.494171
  23 H :    0.241121
  24 H :    0.280787
  25 O :   -0.558517
  26 H :    0.272613
  27 H :    0.253130
  28 O :   -0.577227
  29 H :    0.259852
  30 H :    0.255945
  31 O :   -0.627655
  32 H :    0.359737
  33 H :    0.300696
  34 O :   -0.499578
  35 H :    0.254928
  36 H :    0.283026
  37 O :   -0.644438
  38 H :    0.343560
  39 H :    0.273362
  40 O :   -0.499838
  41 H :    0.271961
  42 H :    0.253814
  43 O :   -0.614862
  44 H :    0.266448
  45 H :    0.306543
  46 O :   -0.602234
  47 H :    0.278260
  48 H :    0.288726
  49 O :   -0.521955
  50 H :    0.274022
  51 H :    0.298529
  52 O :   -0.456156
  53 H :    0.210111
  54 H :    0.235987
  55 O :   -0.625735
  56 H :    0.287148
  57 H :    0.315982
  58 O :   -0.699283
  59 H :    0.340481
  60 H :    0.345275
  61 O :   -0.576323
  62 H :    0.328033
  63 H :    0.240858
  64 O :   -0.679558
  65 H :    0.326826
  66 H :    0.336049
  67 O :   -0.619360
  68 H :    0.266596
  69 H :    0.324517
  70 O :   -0.560628
  71 H :    0.322364
  72 H :    0.247567
  73 O :   -0.525435
  74 H :    0.238312
  75 H :    0.295189
  76 O :   -0.586415
  77 H :    0.301418
  78 H :    0.288893
  79 O :   -0.523075
  80 H :    0.202868
  81 H :    0.300326
  82 O :   -0.474098
  83 H :    0.276487
  84 H :    0.212137
  85 O :   -0.524923
  86 H :    0.299147
  87 H :    0.267729
  88 O :   -0.518685
  89 H :    0.244736
  90 H :    0.319151
  91 O :   -0.591107
  92 H :    0.339744
  93 H :    0.263120
  94 O :   -0.582189
  95 H :    0.291918
  96 H :    0.300802
  97 O :   -0.601024
  98 H :    0.327772
  99 H :    0.288165
 100 O :   -0.674775
 101 H :    0.294090
 102 H :    0.351090
 103 O :   -0.521264
 104 H :    0.229190
 105 H :    0.321028
 106 O :   -0.596339
 107 H :    0.304213
 108 H :    0.325443
 109 O :   -0.448576
 110 H :    0.239243
 111 H :    0.233373
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.607457
   1 H :    0.180986
   2 H :    0.163378
   3 C :   -0.391979
   4 H :    0.145130
   5 H :    0.153097
   6 C :   -0.375882
   7 H :    0.184843
   8 H :    0.145112
   9 C :   -0.605983
  10 H :    0.156471
  11 H :    0.184902
  12 O :    0.360894
  13 H :   -0.085228
  14 O :    0.297441
  15 H :   -0.104682
  16 O :    0.305698
  17 H :   -0.183489
  18 H :   -0.115811
  19 O :    0.283202
  20 H :   -0.125378
  21 H :   -0.134999
  22 O :    0.292318
  23 H :   -0.147418
  24 H :   -0.127938
  25 O :    0.294027
  26 H :   -0.120886
  27 H :   -0.180973
  28 O :    0.278805
  29 H :   -0.111931
  30 H :   -0.224430
  31 O :    0.271206
  32 H :   -0.028736
  33 H :   -0.157279
  34 O :    0.241191
  35 H :   -0.065754
  36 H :   -0.114801
  37 O :    0.211021
  38 H :   -0.060304
  39 H :   -0.224425
  40 O :    0.227424
  41 H :   -0.072536
  42 H :   -0.089641
  43 O :    0.187998
  44 H :   -0.234042
  45 H :   -0.074727
  46 O :    0.187035
  47 H :   -0.126907
  48 H :   -0.086216
  49 O :    0.239122
  50 H :   -0.054048
  51 H :   -0.061241
  52 O :    0.288953
  53 H :   -0.153021
  54 H :   -0.107749
  55 O :    0.205816
  56 H :   -0.134138
  57 H :   -0.137400
  58 O :    0.181239
  59 H :   -0.081638
  60 H :   -0.134688
  61 O :    0.180422
  62 H :   -0.039234
  63 H :   -0.205929
  64 O :    0.239149
  65 H :   -0.127289
  66 H :   -0.178257
  67 O :    0.167957
  68 H :   -0.099949
  69 H :   -0.148822
  70 O :    0.249993
  71 H :   -0.109914
  72 H :   -0.096705
  73 O :    0.310835
  74 H :   -0.175967
  75 H :   -0.148200
  76 O :    0.184404
  77 H :   -0.100919
  78 H :   -0.116084
  79 O :    0.308335
  80 H :   -0.155301
  81 H :   -0.138461
  82 O :    0.368428
  83 H :   -0.111574
  84 H :   -0.216217
  85 O :    0.286220
  86 H :   -0.066924
  87 H :   -0.108913
  88 O :    0.264582
  89 H :   -0.107393
  90 H :   -0.051736
  91 O :    0.138374
  92 H :   -0.005788
  93 H :   -0.169161
  94 O :    0.321182
  95 H :   -0.150024
  96 H :   -0.133842
  97 O :    0.231450
  98 H :   -0.091070
  99 H :   -0.146738
 100 O :    0.121269
 101 H :   -0.162667
 102 H :   -0.025469
 103 O :    0.309481
 104 H :   -0.174090
 105 H :   -0.049089
 106 O :    0.255175
 107 H :   -0.070579
 108 H :   -0.115468
 109 O :    0.367097
 110 H :   -0.214182
 111 H :   -0.115946
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.590809  s :     2.590809
      pz      :     0.860129  p :     2.514184
      px      :     0.879473
      py      :     0.774582
      dz2     :     0.193017  d :     1.019274
      dxz     :     0.215967
      dyz     :     0.264557
      dx2y2   :     0.201556
      dxy     :     0.144175
      f0      :     0.059901  f :     0.483191
      f+1     :     0.058029
      f-1     :     0.096681
      f+2     :     0.077170
      f-2     :     0.090243
      f+3     :     0.038948
      f-3     :     0.062220
  1 H s       :     0.662059  s :     0.662059
      pz      :     0.048990  p :     0.133053
      px      :     0.031637
      py      :     0.052426
      dz2     :     0.004467  d :     0.023902
      dxz     :     0.003389
      dyz     :     0.007987
      dx2y2   :     0.004246
      dxy     :     0.003813
  2 H s       :     0.666612  s :     0.666612
      pz      :     0.044261  p :     0.144527
      px      :     0.067349
      py      :     0.032917
      dz2     :     0.003656  d :     0.025483
      dxz     :     0.006967
      dyz     :     0.002287
      dx2y2   :     0.006928
      dxy     :     0.005646
  3 C s       :     2.550103  s :     2.550103
      pz      :     0.875135  p :     2.610234
      px      :     0.864712
      py      :     0.870386
      dz2     :     0.210739  d :     0.869110
      dxz     :     0.217335
      dyz     :     0.168285
      dx2y2   :     0.117992
      dxy     :     0.154759
      f0      :     0.080335  f :     0.362532
      f+1     :     0.064811
      f-1     :     0.049006
      f+2     :     0.065154
      f-2     :     0.055417
      f+3     :     0.026655
      f-3     :     0.021154
  4 H s       :     0.649710  s :     0.649710
      pz      :     0.049145  p :     0.170515
      px      :     0.050673
      py      :     0.070696
      dz2     :     0.003684  d :     0.034645
      dxz     :     0.003720
      dyz     :     0.009351
      dx2y2   :     0.008233
      dxy     :     0.009657
  5 H s       :     0.648947  s :     0.648947
      pz      :     0.048335  p :     0.164817
      px      :     0.060523
      py      :     0.055960
      dz2     :     0.004521  d :     0.033139
      dxz     :     0.006775
      dyz     :     0.004818
      dx2y2   :     0.009171
      dxy     :     0.007854
  6 C s       :     2.567429  s :     2.567429
      pz      :     0.885280  p :     2.600965
      px      :     0.872350
      py      :     0.843335
      dz2     :     0.176871  d :     0.846281
      dxz     :     0.245247
      dyz     :     0.124237
      dx2y2   :     0.182874
      dxy     :     0.117052
      f0      :     0.058304  f :     0.361207
      f+1     :     0.069883
      f-1     :     0.039825
      f+2     :     0.054984
      f-2     :     0.058604
      f+3     :     0.038314
      f-3     :     0.041292
  7 H s       :     0.645783  s :     0.645783
      pz      :     0.038781  p :     0.142225
      px      :     0.035176
      py      :     0.068268
      dz2     :     0.002813  d :     0.027149
      dxz     :     0.001041
      dyz     :     0.008299
      dx2y2   :     0.007453
      dxy     :     0.007543
  8 H s       :     0.658746  s :     0.658746
      pz      :     0.062234  p :     0.164431
      px      :     0.059597
      py      :     0.042600
      dz2     :     0.009248  d :     0.031712
      dxz     :     0.008496
      dyz     :     0.005617
      dx2y2   :     0.004756
      dxy     :     0.003595
  9 C s       :     2.581643  s :     2.581643
      pz      :     0.858170  p :     2.533239
      px      :     0.862253
      py      :     0.812817
      dz2     :     0.133020  d :     1.018892
      dxz     :     0.203284
      dyz     :     0.204172
      dx2y2   :     0.238686
      dxy     :     0.239729
      f0      :     0.033094  f :     0.472209
      f+1     :     0.072146
      f-1     :     0.057638
      f+2     :     0.062322
      f-2     :     0.064645
      f+3     :     0.096214
      f-3     :     0.086151
 10 H s       :     0.668018  s :     0.668018
      pz      :     0.048940  p :     0.148348
      px      :     0.040546
      py      :     0.058862
      dz2     :     0.004559  d :     0.027164
      dxz     :     0.004571
      dyz     :     0.007667
      dx2y2   :     0.005192
      dxy     :     0.005176
 11 H s       :     0.646930  s :     0.646930
      pz      :     0.068030  p :     0.143557
      px      :     0.037034
      py      :     0.038492
      dz2     :     0.007200  d :     0.024612
      dxz     :     0.005597
      dyz     :     0.005973
      dx2y2   :     0.002165
      dxy     :     0.003677
 12 O s       :     3.079495  s :     3.079495
      pz      :     1.339747  p :     4.149463
      px      :     1.428263
      py      :     1.381453
      dz2     :     0.052381  d :     0.334768
      dxz     :     0.058634
      dyz     :     0.078155
      dx2y2   :     0.080905
      dxy     :     0.064694
      f0      :     0.004412  f :     0.075380
      f+1     :     0.009337
      f-1     :     0.012276
      f+2     :     0.009687
      f-2     :     0.013337
      f+3     :     0.011831
      f-3     :     0.014498
 13 H s       :     0.587822  s :     0.587822
      pz      :     0.153899  p :     0.384202
      px      :     0.122341
      py      :     0.107962
      dz2     :     0.036500  d :     0.113204
      dxz     :     0.027482
      dyz     :     0.024962
      dx2y2   :     0.011643
      dxy     :     0.012617
 14 O s       :     3.100361  s :     3.100361
      pz      :     1.431654  p :     4.195760
      px      :     1.500190
      py      :     1.263915
      dz2     :     0.059876  d :     0.334441
      dxz     :     0.059723
      dyz     :     0.084469
      dx2y2   :     0.078529
      dxy     :     0.051845
      f0      :     0.006316  f :     0.071997
      f+1     :     0.004532
      f-1     :     0.019451
      f+2     :     0.015176
      f-2     :     0.010830
      f+3     :     0.006560
      f-3     :     0.009133
 15 H s       :     0.578133  s :     0.578133
      pz      :     0.134773  p :     0.419177
      px      :     0.111913
      py      :     0.172491
      dz2     :     0.019236  d :     0.107372
      dxz     :     0.012410
      dyz     :     0.028987
      dx2y2   :     0.021062
      dxy     :     0.025677
 16 O s       :     3.158783  s :     3.158783
      pz      :     1.418308  p :     4.414867
      px      :     1.364820
      py      :     1.631739
      dz2     :     0.039541  d :     0.100468
      dxz     :     0.023139
      dyz     :     0.008536
      dx2y2   :     0.022783
      dxy     :     0.006469
      f0      :     0.003665  f :     0.020184
      f+1     :     0.006929
      f-1     :     0.002625
      f+2     :     0.001020
      f-2     :     0.001252
      f+3     :     0.002829
      f-3     :     0.001865
 17 H s       :     0.616623  s :     0.616623
      pz      :     0.232953  p :     0.461730
      px      :     0.096437
      py      :     0.132339
      dz2     :     0.036732  d :     0.105135
      dxz     :     0.024882
      dyz     :     0.033253
      dx2y2   :     0.005524
      dxy     :     0.004744
 18 H s       :     0.606886  s :     0.606886
      pz      :     0.086948  p :     0.410347
      px      :     0.208100
      py      :     0.115299
      dz2     :     0.009574  d :     0.098578
      dxz     :     0.027189
      dyz     :     0.001269
      dx2y2   :     0.025774
      dxy     :     0.034771
 19 O s       :     3.181067  s :     3.181067
      pz      :     1.426011  p :     4.365498
      px      :     1.548559
      py      :     1.390928
      dz2     :     0.030640  d :     0.145858
      dxz     :     0.033016
      dyz     :     0.017998
      dx2y2   :     0.058567
      dxy     :     0.005638
      f0      :     0.003777  f :     0.024375
      f+1     :     0.004982
      f-1     :     0.004342
      f+2     :     0.004146
      f-2     :     0.000729
      f+3     :     0.002818
      f-3     :     0.003582
 20 H s       :     0.601394  s :     0.601394
      pz      :     0.094184  p :     0.425218
      px      :     0.106014
      py      :     0.225020
      dz2     :     0.009798  d :     0.098766
      dxz     :     0.000661
      dyz     :     0.029663
      dx2y2   :     0.025269
      dxy     :     0.033375
 21 H s       :     0.598067  s :     0.598067
      pz      :     0.215603  p :     0.439241
      px      :     0.136423
      py      :     0.087216
      dz2     :     0.033644  d :     0.097691
      dxz     :     0.029342
      dyz     :     0.023099
      dx2y2   :     0.006497
      dxy     :     0.005110
 22 O s       :     3.173556  s :     3.173556
      pz      :     1.359719  p :     4.417028
      px      :     1.595057
      py      :     1.462253
      dz2     :     0.039131  d :     0.097221
      dxz     :     0.008567
      dyz     :     0.015110
      dx2y2   :     0.016254
      dxy     :     0.018160
      f0      :     0.006657  f :     0.019876
      f+1     :     0.003175
      f-1     :     0.002088
      f+2     :     0.001863
      f-2     :     0.001177
      f+3     :     0.001766
      f-3     :     0.003150
 23 H s       :     0.626877  s :     0.626877
      pz      :     0.193477  p :     0.415091
      px      :     0.122428
      py      :     0.099187
      dz2     :     0.032354  d :     0.105449
      dxz     :     0.038336
      dyz     :     0.032102
      dx2y2   :     0.001594
      dxy     :     0.001063
 24 H s       :     0.610707  s :     0.610707
      pz      :     0.092896  p :     0.419731
      px      :     0.118638
      py      :     0.208197
      dz2     :     0.015630  d :     0.097501
      dxz     :     0.006277
      dyz     :     0.022066
      dx2y2   :     0.025045
      dxy     :     0.028482
 25 O s       :     3.150126  s :     3.150126
      pz      :     1.468411  p :     4.380929
      px      :     1.315001
      py      :     1.597517
      dz2     :     0.020538  d :     0.148389
      dxz     :     0.041865
      dyz     :     0.033037
      dx2y2   :     0.042306
      dxy     :     0.010643
      f0      :     0.003647  f :     0.026529
      f+1     :     0.006649
      f-1     :     0.002575
      f+2     :     0.008329
      f-2     :     0.001144
      f+3     :     0.002204
      f-3     :     0.001981
 26 H s       :     0.593362  s :     0.593362
      pz      :     0.113298  p :     0.429551
      px      :     0.207965
      py      :     0.108288
      dz2     :     0.012527  d :     0.097973
      dxz     :     0.032080
      dyz     :     0.005501
      dx2y2   :     0.019220
      dxy     :     0.028645
 27 H s       :     0.611887  s :     0.611887
      pz      :     0.183468  p :     0.454296
      px      :     0.143451
      py      :     0.127377
      dz2     :     0.036742  d :     0.114791
      dxz     :     0.024127
      dyz     :     0.026200
      dx2y2   :     0.012450
      dxy     :     0.015272
 28 O s       :     3.174049  s :     3.174049
      pz      :     1.373251  p :     4.421317
      px      :     1.496809
      py      :     1.551256
      dz2     :     0.020258  d :     0.104292
      dxz     :     0.034171
      dyz     :     0.014052
      dx2y2   :     0.016044
      dxy     :     0.019768
      f0      :     0.003315  f :     0.021537
      f+1     :     0.006236
      f-1     :     0.000466
      f+2     :     0.002677
      f-2     :     0.004454
      f+3     :     0.002103
      f-3     :     0.002286
 29 H s       :     0.604576  s :     0.604576
      pz      :     0.179864  p :     0.411378
      px      :     0.125721
      py      :     0.105793
      dz2     :     0.028204  d :     0.095976
      dxz     :     0.028312
      dyz     :     0.022761
      dx2y2   :     0.008230
      dxy     :     0.008469
 30 H s       :     0.614468  s :     0.614468
      pz      :     0.128516  p :     0.498996
      px      :     0.202604
      py      :     0.167877
      dz2     :     0.021027  d :     0.110966
      dxz     :     0.019957
      dyz     :     0.015072
      dx2y2   :     0.030650
      dxy     :     0.024259
 31 O s       :     3.186947  s :     3.186947
      pz      :     1.535122  p :     4.432244
      px      :     1.447701
      py      :     1.449422
      dz2     :     0.004725  d :     0.090532
      dxz     :     0.031572
      dyz     :     0.023275
      dx2y2   :     0.005587
      dxy     :     0.025373
      f0      :     0.002941  f :     0.019071
      f+1     :     0.002205
      f-1     :     0.001514
      f+2     :     0.001683
      f-2     :     0.007264
      f+3     :     0.001753
      f-3     :     0.001710
 32 H s       :     0.597593  s :     0.597593
      pz      :     0.133551  p :     0.341418
      px      :     0.117592
      py      :     0.090275
      dz2     :     0.019927  d :     0.089725
      dxz     :     0.022439
      dyz     :     0.015433
      dx2y2   :     0.018310
      dxy     :     0.013616
 33 H s       :     0.607773  s :     0.607773
      pz      :     0.160009  p :     0.444197
      px      :     0.127637
      py      :     0.156551
      dz2     :     0.017773  d :     0.105309
      dxz     :     0.016745
      dyz     :     0.023240
      dx2y2   :     0.028498
      dxy     :     0.019053
 34 O s       :     3.209238  s :     3.209238
      pz      :     1.455413  p :     4.410315
      px      :     1.360513
      py      :     1.594389
      dz2     :     0.025952  d :     0.116313
      dxz     :     0.021512
      dyz     :     0.028344
      dx2y2   :     0.021999
      dxy     :     0.018507
      f0      :     0.002127  f :     0.022943
      f+1     :     0.004402
      f-1     :     0.004977
      f+2     :     0.002040
      f-2     :     0.003102
      f+3     :     0.004120
      f-3     :     0.002174
 35 H s       :     0.612887  s :     0.612887
      pz      :     0.087365  p :     0.357820
      px      :     0.165379
      py      :     0.105076
      dz2     :     0.009087  d :     0.095047
      dxz     :     0.028180
      dyz     :     0.000600
      dx2y2   :     0.024901
      dxy     :     0.032279
 36 H s       :     0.591865  s :     0.591865
      pz      :     0.211834  p :     0.430547
      px      :     0.082296
      py      :     0.136417
      dz2     :     0.031705  d :     0.092388
      dxz     :     0.018294
      dyz     :     0.026739
      dx2y2   :     0.008955
      dxy     :     0.006696
 37 O s       :     3.190750  s :     3.190750
      pz      :     1.509046  p :     4.501318
      px      :     1.381345
      py      :     1.610928
      dz2     :     0.017866  d :     0.080192
      dxz     :     0.012599
      dyz     :     0.015648
      dx2y2   :     0.025563
      dxy     :     0.008516
      f0      :     0.000736  f :     0.016719
      f+1     :     0.004306
      f-1     :     0.003162
      f+2     :     0.001638
      f-2     :     0.001918
      f+3     :     0.003753
      f-3     :     0.001207
 38 H s       :     0.607265  s :     0.607265
      pz      :     0.153383  p :     0.358662
      px      :     0.080782
      py      :     0.124498
      dz2     :     0.030534  d :     0.094377
      dxz     :     0.018024
      dyz     :     0.024909
      dx2y2   :     0.011722
      dxy     :     0.009189
 39 H s       :     0.626109  s :     0.626109
      pz      :     0.109373  p :     0.488883
      px      :     0.253943
      py      :     0.125566
      dz2     :     0.008516  d :     0.109433
      dxz     :     0.035720
      dyz     :     0.000206
      dx2y2   :     0.025529
      dxy     :     0.039462
 40 O s       :     3.211284  s :     3.211284
      pz      :     1.608460  p :     4.466113
      px      :     1.320037
      py      :     1.537616
      dz2     :     0.017083  d :     0.076276
      dxz     :     0.012672
      dyz     :     0.008981
      dx2y2   :     0.016018
      dxy     :     0.021522
      f0      :     0.002689  f :     0.018904
      f+1     :     0.000371
      f-1     :     0.002073
      f+2     :     0.002972
      f-2     :     0.003381
      f+3     :     0.004816
      f-3     :     0.002600
 41 H s       :     0.617147  s :     0.617147
      pz      :     0.110430  p :     0.359566
      px      :     0.096155
      py      :     0.152980
      dz2     :     0.011010  d :     0.095824
      dxz     :     0.013636
      dyz     :     0.020353
      dx2y2   :     0.029165
      dxy     :     0.021659
 42 H s       :     0.626060  s :     0.626060
      pz      :     0.120899  p :     0.366718
      px      :     0.140546
      py      :     0.105273
      dz2     :     0.014802  d :     0.096863
      dxz     :     0.029255
      dyz     :     0.005324
      dx2y2   :     0.019622
      dxy     :     0.027861
 43 O s       :     3.208956  s :     3.208956
      pz      :     1.395981  p :     4.510324
      px      :     1.544565
      py      :     1.569777
      dz2     :     0.006612  d :     0.075396
      dxz     :     0.016111
      dyz     :     0.036139
      dx2y2   :     0.009319
      dxy     :     0.007216
      f0      :     0.001780  f :     0.017325
      f+1     :     0.000895
      f-1     :     0.004077
      f+2     :     0.003942
      f-2     :     0.004160
      f+3     :     0.000525
      f-3     :     0.001946
 44 H s       :     0.611855  s :     0.611855
      pz      :     0.190546  p :     0.517238
      px      :     0.109618
      py      :     0.217074
      dz2     :     0.028235  d :     0.104949
      dxz     :     0.018079
      dyz     :     0.027243
      dx2y2   :     0.015743
      dxy     :     0.015649
 45 H s       :     0.621384  s :     0.621384
      pz      :     0.108178  p :     0.359018
      px      :     0.135270
      py      :     0.115570
      dz2     :     0.022138  d :     0.094325
      dxz     :     0.019517
      dyz     :     0.017761
      dx2y2   :     0.017932
      dxy     :     0.016977
 46 O s       :     3.218639  s :     3.218639
      pz      :     1.321620  p :     4.512635
      px      :     1.512396
      py      :     1.678618
      dz2     :     0.021528  d :     0.064219
      dxz     :     0.027653
      dyz     :     0.002946
      dx2y2   :     0.008945
      dxy     :     0.003145
      f0      :     0.003880  f :     0.017472
      f+1     :     0.005521
      f-1     :     0.000858
      f+2     :     0.004509
      f-2     :     0.000549
      f+3     :     0.001287
      f-3     :     0.000870
 47 H s       :     0.604001  s :     0.604001
      pz      :     0.113215  p :     0.424878
      px      :     0.196568
      py      :     0.115096
      dz2     :     0.019764  d :     0.098027
      dxz     :     0.022558
      dyz     :     0.009817
      dx2y2   :     0.020928
      dxy     :     0.024961
 48 H s       :     0.621675  s :     0.621675
      pz      :     0.144143  p :     0.368450
      px      :     0.111734
      py      :     0.112573
      dz2     :     0.028158  d :     0.096091
      dxz     :     0.030341
      dyz     :     0.029000
      dx2y2   :     0.003673
      dxy     :     0.004918
 49 O s       :     3.210478  s :     3.210478
      pz      :     1.416787  p :     4.420831
      px      :     1.427326
      py      :     1.576718
      dz2     :     0.038457  d :     0.108279
      dxz     :     0.010956
      dyz     :     0.010974
      dx2y2   :     0.026235
      dxy     :     0.021656
      f0      :     0.007023  f :     0.021291
      f+1     :     0.004083
      f-1     :     0.001818
      f+2     :     0.000895
      f-2     :     0.000531
      f+3     :     0.001555
      f-3     :     0.005385
 50 H s       :     0.608392  s :     0.608392
      pz      :     0.172035  p :     0.351685
      px      :     0.081494
      py      :     0.098156
      dz2     :     0.035780  d :     0.093971
      dxz     :     0.024791
      dyz     :     0.029272
      dx2y2   :     0.002169
      dxy     :     0.001959
 51 H s       :     0.606513  s :     0.606513
      pz      :     0.082387  p :     0.359283
      px      :     0.159057
      py      :     0.117839
      dz2     :     0.008872  d :     0.095446
      dxz     :     0.021454
      dyz     :     0.005945
      dx2y2   :     0.031450
      dxy     :     0.027725
 52 O s       :     3.169506  s :     3.169506
      pz      :     1.603890  p :     4.408582
      px      :     1.467380
      py      :     1.337312
      dz2     :     0.029772  d :     0.114091
      dxz     :     0.008078
      dyz     :     0.007817
      dx2y2   :     0.041150
      dxy     :     0.027274
      f0      :     0.002445  f :     0.018867
      f+1     :     0.001178
      f-1     :     0.001009
      f+2     :     0.002648
      f-2     :     0.001935
      f+3     :     0.002794
      f-3     :     0.006860
 53 H s       :     0.616757  s :     0.616757
      pz      :     0.123162  p :     0.431728
      px      :     0.104977
      py      :     0.203590
      dz2     :     0.012317  d :     0.104535
      dxz     :     0.002481
      dyz     :     0.034552
      dx2y2   :     0.021741
      dxy     :     0.033444
 54 H s       :     0.627518  s :     0.627518
      pz      :     0.118521  p :     0.378255
      px      :     0.166134
      py      :     0.093600
      dz2     :     0.011587  d :     0.101977
      dxz     :     0.025446
      dyz     :     0.010653
      dx2y2   :     0.032243
      dxy     :     0.022046
 55 O s       :     3.193627  s :     3.193627
      pz      :     1.560977  p :     4.517364
      px      :     1.400081
      py      :     1.556306
      dz2     :     0.010537  d :     0.068255
      dxz     :     0.015864
      dyz     :     0.012577
      dx2y2   :     0.016423
      dxy     :     0.012854
      f0      :     0.001357  f :     0.014938
      f+1     :     0.002173
      f-1     :     0.002381
      f+2     :     0.002313
      f-2     :     0.002828
      f+3     :     0.001953
      f-3     :     0.001935
 56 H s       :     0.633240  s :     0.633240
      pz      :     0.159921  p :     0.396121
      px      :     0.099655
      py      :     0.136545
      dz2     :     0.028967  d :     0.104777
      dxz     :     0.019378
      dyz     :     0.024325
      dx2y2   :     0.018976
      dxy     :     0.013131
 57 H s       :     0.608026  s :     0.608026
      pz      :     0.106901  p :     0.435284
      px      :     0.222550
      py      :     0.105833
      dz2     :     0.008686  d :     0.094089
      dxz     :     0.025571
      dyz     :     0.006094
      dx2y2   :     0.027518
      dxy     :     0.026220
 58 O s       :     3.195115  s :     3.195115
      pz      :     1.536006  p :     4.544708
      px      :     1.331190
      py      :     1.677512
      dz2     :     0.017107  d :     0.065051
      dxz     :     0.019155
      dyz     :     0.003207
      dx2y2   :     0.019697
      dxy     :     0.005886
      f0      :     0.001268  f :     0.013887
      f+1     :     0.005485
      f-1     :     0.000703
      f+2     :     0.000918
      f-2     :     0.001153
      f+3     :     0.002074
      f-3     :     0.002286
 59 H s       :     0.613981  s :     0.613981
      pz      :     0.163237  p :     0.370204
      px      :     0.093162
      py      :     0.113805
      dz2     :     0.030929  d :     0.097453
      dxz     :     0.022725
      dyz     :     0.023842
      dx2y2   :     0.009046
      dxy     :     0.010912
 60 H s       :     0.606967  s :     0.606967
      pz      :     0.093782  p :     0.431548
      px      :     0.217255
      py      :     0.120510
      dz2     :     0.007763  d :     0.096174
      dxz     :     0.028580
      dyz     :     0.001197
      dx2y2   :     0.024968
      dxy     :     0.033665
 61 O s       :     3.212905  s :     3.212905
      pz      :     1.346335  p :     4.504038
      px      :     1.644730
      py      :     1.512973
      dz2     :     0.037741  d :     0.084253
      dxz     :     0.008654
      dyz     :     0.011917
      dx2y2   :     0.011835
      dxy     :     0.014105
      f0      :     0.008122  f :     0.018382
      f+1     :     0.000975
      f-1     :     0.003163
      f+2     :     0.001296
      f-2     :     0.000860
      f+3     :     0.003116
      f-3     :     0.000850
 62 H s       :     0.600689  s :     0.600689
      pz      :     0.171029  p :     0.351853
      px      :     0.096355
      py      :     0.084468
      dz2     :     0.030848  d :     0.086691
      dxz     :     0.028477
      dyz     :     0.026885
      dx2y2   :     0.000175
      dxy     :     0.000307
 63 H s       :     0.633736  s :     0.633736
      pz      :     0.099100  p :     0.463966
      px      :     0.146493
      py      :     0.218373
      dz2     :     0.014789  d :     0.108226
      dxz     :     0.007372
      dyz     :     0.022811
      dx2y2   :     0.032920
      dxy     :     0.030334
 64 O s       :     3.180710  s :     3.180710
      pz      :     1.382787  p :     4.434454
      px      :     1.441836
      py      :     1.609831
      dz2     :     0.058764  d :     0.126676
      dxz     :     0.017187
      dyz     :     0.013249
      dx2y2   :     0.021091
      dxy     :     0.016384
      f0      :     0.006382  f :     0.019011
      f+1     :     0.004570
      f-1     :     0.001608
      f+2     :     0.001380
      f-2     :     0.000469
      f+3     :     0.002313
      f-3     :     0.002289
 65 H s       :     0.593870  s :     0.593870
      pz      :     0.254046  p :     0.442006
      px      :     0.081857
      py      :     0.106103
      dz2     :     0.033657  d :     0.091414
      dxz     :     0.024558
      dyz     :     0.029986
      dx2y2   :     0.001713
      dxy     :     0.001500
 66 H s       :     0.607802  s :     0.607802
      pz      :     0.089551  p :     0.466803
      px      :     0.233495
      py      :     0.143756
      dz2     :     0.012007  d :     0.103652
      dxz     :     0.024853
      dyz     :     0.004040
      dx2y2   :     0.030115
      dxy     :     0.032638
 67 O s       :     3.224543  s :     3.224543
      pz      :     1.578360  p :     4.521162
      px      :     1.489445
      py      :     1.453358
      dz2     :     0.010147  d :     0.068138
      dxz     :     0.001956
      dyz     :     0.020480
      dx2y2   :     0.019051
      dxy     :     0.016503
      f0      :     0.000662  f :     0.018200
      f+1     :     0.001877
      f-1     :     0.003072
      f+2     :     0.004736
      f-2     :     0.002069
      f+3     :     0.001628
      f-3     :     0.004157
 68 H s       :     0.626917  s :     0.626917
      pz      :     0.143902  p :     0.374736
      px      :     0.093847
      py      :     0.136987
      dz2     :     0.026910  d :     0.098295
      dxz     :     0.012617
      dyz     :     0.025167
      dx2y2   :     0.015731
      dxy     :     0.017871
 69 H s       :     0.607414  s :     0.607414
      pz      :     0.106383  p :     0.443963
      px      :     0.221830
      py      :     0.115750
      dz2     :     0.008720  d :     0.097445
      dxz     :     0.026069
      dyz     :     0.007230
      dx2y2   :     0.031498
      dxy     :     0.023926
 70 O s       :     3.195688  s :     3.195688
      pz      :     1.382185  p :     4.411705
      px      :     1.465939
      py      :     1.563581
      dz2     :     0.028839  d :     0.119033
      dxz     :     0.025630
      dyz     :     0.021077
      dx2y2   :     0.021634
      dxy     :     0.021852
      f0      :     0.003339  f :     0.023581
      f+1     :     0.006484
      f-1     :     0.002183
      f+2     :     0.002062
      f-2     :     0.003463
      f+3     :     0.002039
      f-3     :     0.004010
 71 H s       :     0.587637  s :     0.587637
      pz      :     0.101505  p :     0.432129
      px      :     0.195028
      py      :     0.135596
      dz2     :     0.014706  d :     0.090148
      dxz     :     0.018085
      dyz     :     0.009343
      dx2y2   :     0.024960
      dxy     :     0.023055
 72 H s       :     0.617810  s :     0.617810
      pz      :     0.152678  p :     0.376106
      px      :     0.115347
      py      :     0.108080
      dz2     :     0.031692  d :     0.102789
      dxz     :     0.030396
      dyz     :     0.026631
      dx2y2   :     0.006365
      dxy     :     0.007705
 73 O s       :     3.167072  s :     3.167072
      pz      :     1.290027  p :     4.406716
      px      :     1.517717
      py      :     1.598972
      dz2     :     0.021224  d :     0.095408
      dxz     :     0.025601
      dyz     :     0.023140
      dx2y2   :     0.016750
      dxy     :     0.008693
      f0      :     0.000987  f :     0.019969
      f+1     :     0.005815
      f-1     :     0.004591
      f+2     :     0.000160
      f-2     :     0.005651
      f+3     :     0.001855
      f-3     :     0.000911
 74 H s       :     0.628942  s :     0.628942
      pz      :     0.162974  p :     0.440220
      px      :     0.131832
      py      :     0.145415
      dz2     :     0.028032  d :     0.106805
      dxz     :     0.029501
      dyz     :     0.029149
      dx2y2   :     0.011356
      dxy     :     0.008767
 75 H s       :     0.618256  s :     0.618256
      pz      :     0.141030  p :     0.428366
      px      :     0.145894
      py      :     0.141442
      dz2     :     0.025131  d :     0.101578
      dxz     :     0.023012
      dyz     :     0.022444
      dx2y2   :     0.016997
      dxy     :     0.013993
 76 O s       :     3.215246  s :     3.215246
      pz      :     1.384096  p :     4.515865
      px      :     1.619889
      py      :     1.511881
      dz2     :     0.015996  d :     0.066865
      dxz     :     0.011987
      dyz     :     0.025689
      dx2y2   :     0.008067
      dxy     :     0.005125
      f0      :     0.002580  f :     0.017620
      f+1     :     0.002128
      f-1     :     0.002962
      f+2     :     0.004472
      f-2     :     0.003017
      f+3     :     0.000433
      f-3     :     0.002029
 77 H s       :     0.619733  s :     0.619733
      pz      :     0.105266  p :     0.381075
      px      :     0.109363
      py      :     0.166446
      dz2     :     0.021421  d :     0.100111
      dxz     :     0.010841
      dyz     :     0.024021
      dx2y2   :     0.020288
      dxy     :     0.023541
 78 H s       :     0.611497  s :     0.611497
      pz      :     0.167761  p :     0.407001
      px      :     0.125974
      py      :     0.113266
      dz2     :     0.027174  d :     0.097587
      dxz     :     0.023570
      dyz     :     0.025178
      dx2y2   :     0.010629
      dxy     :     0.011035
 79 O s       :     3.162858  s :     3.162858
      pz      :     1.610154  p :     4.421556
      px      :     1.403416
      py      :     1.407987
      dz2     :     0.013923  d :     0.087416
      dxz     :     0.005841
      dyz     :     0.012688
      dx2y2   :     0.045151
      dxy     :     0.009812
      f0      :     0.001580  f :     0.019835
      f+1     :     0.002280
      f-1     :     0.001152
      f+2     :     0.003282
      f-2     :     0.000422
      f+3     :     0.006776
      f-3     :     0.004343
 80 H s       :     0.631964  s :     0.631964
      pz      :     0.125137  p :     0.410909
      px      :     0.184100
      py      :     0.101672
      dz2     :     0.008930  d :     0.112428
      dxz     :     0.040033
      dyz     :     0.000707
      dx2y2   :     0.028162
      dxy     :     0.034597
 81 H s       :     0.603267  s :     0.603267
      pz      :     0.124285  p :     0.432613
      px      :     0.090135
      py      :     0.218193
      dz2     :     0.016113  d :     0.102581
      dxz     :     0.004441
      dyz     :     0.031388
      dx2y2   :     0.024657
      dxy     :     0.025982
 82 O s       :     3.144226  s :     3.144226
      pz      :     1.549147  p :     4.374874
      px      :     1.522128
      py      :     1.303599
      dz2     :     0.030025  d :     0.092669
      dxz     :     0.004485
      dyz     :     0.011228
      dx2y2   :     0.013554
      dxy     :     0.033376
      f0      :     0.003403  f :     0.019803
      f+1     :     0.001902
      f-1     :     0.001382
      f+2     :     0.001568
      f-2     :     0.002218
      f+3     :     0.004523
      f-3     :     0.004807
 83 H s       :     0.620876  s :     0.620876
      pz      :     0.123986  p :     0.385447
      px      :     0.121788
      py      :     0.139672
      dz2     :     0.014830  d :     0.105251
      dxz     :     0.007800
      dyz     :     0.029186
      dx2y2   :     0.022561
      dxy     :     0.030875
 84 H s       :     0.628590  s :     0.628590
      pz      :     0.127706  p :     0.473206
      px      :     0.205060
      py      :     0.140440
      dz2     :     0.009700  d :     0.114422
      dxz     :     0.023868
      dyz     :     0.017948
      dx2y2   :     0.038483
      dxy     :     0.024423
 85 O s       :     3.187457  s :     3.187457
      pz      :     1.403226  p :     4.393829
      px      :     1.388188
      py      :     1.602415
      dz2     :     0.043011  d :     0.112784
      dxz     :     0.014051
      dyz     :     0.005487
      dx2y2   :     0.031781
      dxy     :     0.018455
      f0      :     0.006770  f :     0.019710
      f+1     :     0.003986
      f-1     :     0.001322
      f+2     :     0.000656
      f-2     :     0.000511
      f+3     :     0.004035
      f-3     :     0.002431
 86 H s       :     0.614201  s :     0.614201
      pz      :     0.078839  p :     0.357440
      px      :     0.173606
      py      :     0.104995
      dz2     :     0.011055  d :     0.095283
      dxz     :     0.024791
      dyz     :     0.001258
      dx2y2   :     0.025656
      dxy     :     0.032522
 87 H s       :     0.614372  s :     0.614372
      pz      :     0.189482  p :     0.392830
      px      :     0.089671
      py      :     0.113677
      dz2     :     0.037339  d :     0.101711
      dxz     :     0.026639
      dyz     :     0.034874
      dx2y2   :     0.001410
      dxy     :     0.001449
 88 O s       :     3.196074  s :     3.196074
      pz      :     1.435726  p :     4.426778
      px      :     1.456839
      py      :     1.534213
      dz2     :     0.008793  d :     0.089500
      dxz     :     0.016456
      dyz     :     0.023956
      dx2y2   :     0.017515
      dxy     :     0.022780
      f0      :     0.002751  f :     0.023066
      f+1     :     0.000985
      f-1     :     0.003562
      f+2     :     0.006030
      f-2     :     0.003655
      f+3     :     0.002061
      f-3     :     0.004024
 89 H s       :     0.618719  s :     0.618719
      pz      :     0.132683  p :     0.387254
      px      :     0.100121
      py      :     0.154450
      dz2     :     0.026988  d :     0.101420
      dxz     :     0.018031
      dyz     :     0.024852
      dx2y2   :     0.016067
      dxy     :     0.015483
 90 H s       :     0.599994  s :     0.599994
      pz      :     0.098532  p :     0.356507
      px      :     0.154340
      py      :     0.103635
      dz2     :     0.017547  d :     0.095235
      dxz     :     0.022270
      dyz     :     0.009346
      dx2y2   :     0.022159
      dxy     :     0.023913
 91 O s       :     3.233888  s :     3.233888
      pz      :     1.409547  p :     4.539939
      px      :     1.526918
      py      :     1.603474
      dz2     :     0.009676  d :     0.070400
      dxz     :     0.016454
      dyz     :     0.024930
      dx2y2   :     0.010891
      dxy     :     0.008450
      f0      :     0.002327  f :     0.017399
      f+1     :     0.000285
      f-1     :     0.004731
      f+2     :     0.002975
      f-2     :     0.003999
      f+3     :     0.000481
      f-3     :     0.002601
 92 H s       :     0.594376  s :     0.594376
      pz      :     0.085806  p :     0.326423
      px      :     0.134999
      py      :     0.105618
      dz2     :     0.015628  d :     0.084989
      dxz     :     0.017719
      dyz     :     0.011331
      dx2y2   :     0.020313
      dxy     :     0.019998
 93 H s       :     0.627552  s :     0.627552
      pz      :     0.162595  p :     0.437416
      px      :     0.104807
      py      :     0.170014
      dz2     :     0.030454  d :     0.104193
      dxz     :     0.022894
      dyz     :     0.027889
      dx2y2   :     0.012129
      dxy     :     0.010827
 94 O s       :     3.165948  s :     3.165948
      pz      :     1.418551  p :     4.421044
      px      :     1.500507
      py      :     1.501986
      dz2     :     0.012403  d :     0.073456
      dxz     :     0.020104
      dyz     :     0.020768
      dx2y2   :     0.003243
      dxy     :     0.016939
      f0      :     0.002376  f :     0.018370
      f+1     :     0.001476
      f-1     :     0.002603
      f+2     :     0.002577
      f-2     :     0.005271
      f+3     :     0.003397
      f-3     :     0.000671
 95 H s       :     0.621324  s :     0.621324
      pz      :     0.114630  p :     0.415702
      px      :     0.128460
      py      :     0.172611
      dz2     :     0.020859  d :     0.112999
      dxz     :     0.012592
      dyz     :     0.023182
      dx2y2   :     0.030470
      dxy     :     0.025896
 96 H s       :     0.614961  s :     0.614961
      pz      :     0.141601  p :     0.408153
      px      :     0.124216
      py      :     0.142336
      dz2     :     0.030965  d :     0.110728
      dxz     :     0.020662
      dyz     :     0.025823
      dx2y2   :     0.016453
      dxy     :     0.016825
 97 O s       :     3.176845  s :     3.176845
      pz      :     1.615630  p :     4.481406
      px      :     1.347603
      py      :     1.518173
      dz2     :     0.011994  d :     0.093492
      dxz     :     0.013456
      dyz     :     0.009457
      dx2y2   :     0.017560
      dxy     :     0.041023
      f0      :     0.001435  f :     0.016808
      f+1     :     0.002726
      f-1     :     0.001028
      f+2     :     0.000369
      f-2     :     0.003033
      f+3     :     0.003112
      f-3     :     0.005105
 98 H s       :     0.613013  s :     0.613013
      pz      :     0.124848  p :     0.377132
      px      :     0.107097
      py      :     0.145187
      dz2     :     0.018879  d :     0.100924
      dxz     :     0.015917
      dyz     :     0.019376
      dx2y2   :     0.024449
      dxy     :     0.022304
 99 H s       :     0.611495  s :     0.611495
      pz      :     0.115636  p :     0.436121
      px      :     0.198121
      py      :     0.122363
      dz2     :     0.010427  d :     0.099122
      dxz     :     0.026440
      dyz     :     0.007787
      dx2y2   :     0.025017
      dxy     :     0.029450
100 O s       :     3.227698  s :     3.227698
      pz      :     1.673928  p :     4.566873
      px      :     1.406595
      py      :     1.486350
      dz2     :     0.008122  d :     0.069324
      dxz     :     0.012946
      dyz     :     0.005011
      dx2y2   :     0.025848
      dxy     :     0.017397
      f0      :     0.001776  f :     0.014836
      f+1     :     0.000853
      f-1     :     0.000434
      f+2     :     0.003722
      f-2     :     0.001874
      f+3     :     0.005290
      f-3     :     0.000886
101 H s       :     0.610945  s :     0.610945
      pz      :     0.132118  p :     0.454194
      px      :     0.232453
      py      :     0.089623
      dz2     :     0.011980  d :     0.097529
      dxz     :     0.032451
      dyz     :     0.002597
      dx2y2   :     0.024852
      dxy     :     0.025649
102 H s       :     0.609649  s :     0.609649
      pz      :     0.103422  p :     0.331374
      px      :     0.076453
      py      :     0.151498
      dz2     :     0.010579  d :     0.084446
      dxz     :     0.006772
      dyz     :     0.023019
      dx2y2   :     0.024715
      dxy     :     0.019361
103 O s       :     3.177189  s :     3.177189
      pz      :     1.553181  p :     4.409717
      px      :     1.275260
      py      :     1.581276
      dz2     :     0.014403  d :     0.085769
      dxz     :     0.017110
      dyz     :     0.014825
      dx2y2   :     0.012844
      dxy     :     0.026586
      f0      :     0.002062  f :     0.017844
      f+1     :     0.000543
      f-1     :     0.001981
      f+2     :     0.001888
      f-2     :     0.005433
      f+3     :     0.000751
      f-3     :     0.005186
104 H s       :     0.643366  s :     0.643366
      pz      :     0.130898  p :     0.416668
      px      :     0.136833
      py      :     0.148937
      dz2     :     0.013740  d :     0.114055
      dxz     :     0.029734
      dyz     :     0.011262
      dx2y2   :     0.029594
      dxy     :     0.029725
105 H s       :     0.606489  s :     0.606489
      pz      :     0.114910  p :     0.349129
      px      :     0.114288
      py      :     0.119930
      dz2     :     0.015577  d :     0.093471
      dxz     :     0.023263
      dyz     :     0.010522
      dx2y2   :     0.020249
      dxy     :     0.023860
106 O s       :     3.195905  s :     3.195905
      pz      :     1.582309  p :     4.452277
      px      :     1.287048
      py      :     1.582920
      dz2     :     0.007969  d :     0.077912
      dxz     :     0.025579
      dyz     :     0.004498
      dx2y2   :     0.016568
      dxy     :     0.023299
      f0      :     0.002478  f :     0.018731
      f+1     :     0.001443
      f-1     :     0.001026
      f+2     :     0.003984
      f-2     :     0.005187
      f+3     :     0.001088
      f-3     :     0.003525
107 H s       :     0.610920  s :     0.610920
      pz      :     0.128343  p :     0.363061
      px      :     0.119226
      py      :     0.115492
      dz2     :     0.017215  d :     0.096599
      dxz     :     0.025723
      dyz     :     0.010598
      dx2y2   :     0.019301
      dxy     :     0.023762
108 H s       :     0.620411  s :     0.620411
      pz      :     0.139355  p :     0.390539
      px      :     0.123395
      py      :     0.127789
      dz2     :     0.020120  d :     0.104519
      dxz     :     0.025909
      dyz     :     0.012570
      dx2y2   :     0.021342
      dxy     :     0.024578
109 O s       :     3.138912  s :     3.138912
      pz      :     1.504869  p :     4.384455
      px      :     1.407449
      py      :     1.472137
      dz2     :     0.006578  d :     0.089963
      dxz     :     0.016295
      dyz     :     0.019740
      dx2y2   :     0.020396
      dxy     :     0.026954
      f0      :     0.002477  f :     0.019574
      f+1     :     0.001382
      f-1     :     0.000854
      f+2     :     0.002898
      f-2     :     0.004187
      f+3     :     0.004006
      f-3     :     0.003770
110 H s       :     0.630122  s :     0.630122
      pz      :     0.128384  p :     0.469642
      px      :     0.132200
      py      :     0.209058
      dz2     :     0.017868  d :     0.114419
      dxz     :     0.012271
      dyz     :     0.026252
      dx2y2   :     0.032393
      dxy     :     0.025635
111 H s       :     0.627115  s :     0.627115
      pz      :     0.129443  p :     0.384554
      px      :     0.138395
      py      :     0.116717
      dz2     :     0.023956  d :     0.104277
      dxz     :     0.022046
      dyz     :     0.014946
      dx2y2   :     0.019696
      dxy     :     0.023633
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 


                      *****************************
                      * 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      6.3914     6.0000    -0.3914     3.7950     3.7950    -0.0000
  1 H      0.7627     1.0000     0.2373     0.9479     0.9479     0.0000
  2 H      0.8243     1.0000     0.1757     0.9815     0.9815     0.0000
  3 C      6.2371     6.0000    -0.2371     3.4749     3.4749     0.0000
  4 H      0.8228     1.0000     0.1772     0.9568     0.9568     0.0000
  5 H      0.7698     1.0000     0.2302     0.9512     0.9512     0.0000
  6 C      6.1245     6.0000    -0.1245     3.2544     3.2544    -0.0000
  7 H      0.8439     1.0000     0.1561     1.0018     1.0018    -0.0000
  8 H      0.8020     1.0000     0.1980     0.9367     0.9367    -0.0000
  9 C      6.3241     6.0000    -0.3241     3.5812     3.5812    -0.0000
 10 H      0.7716     1.0000     0.2284     0.9708     0.9708    -0.0000
 11 H      0.7898     1.0000     0.2102     0.9656     0.9656    -0.0000
 12 O      8.4539     8.0000    -0.4539     1.7020     1.7020     0.0000
 13 H      0.8635     1.0000     0.1365     1.0618     1.0618     0.0000
 14 O      8.4992     8.0000    -0.4992     1.8677     1.8677    -0.0000
 15 H      0.8003     1.0000     0.1997     1.0364     1.0364    -0.0000
 16 O      8.5436     8.0000    -0.5436     2.0301     2.0301    -0.0000
 17 H      0.7280     1.0000     0.2720     0.9279     0.9279    -0.0000
 18 H      0.7304     1.0000     0.2696     0.9571     0.9571    -0.0000
 19 O      8.6146     8.0000    -0.6146     2.0777     2.0777    -0.0000
 20 H      0.7023     1.0000     0.2977     0.9149     0.9149    -0.0000
 21 H      0.6754     1.0000     0.3246     0.9401     0.9401    -0.0000
 22 O      8.4942     8.0000    -0.4942     2.0440     2.0440    -0.0000
 23 H      0.7589     1.0000     0.2411     0.9845     0.9845     0.0000
 24 H      0.7192     1.0000     0.2808     0.9497     0.9497    -0.0000
 25 O      8.5585     8.0000    -0.5585     2.0891     2.0891    -0.0000
 26 H      0.7274     1.0000     0.2726     0.9742     0.9742    -0.0000
 27 H      0.7469     1.0000     0.2531     0.9141     0.9141    -0.0000
 28 O      8.5772     8.0000    -0.5772     1.9313     1.9313    -0.0000
 29 H      0.7401     1.0000     0.2599     0.9637     0.9637    -0.0000
 30 H      0.7441     1.0000     0.2559     0.9631     0.9631    -0.0000
 31 O      8.6277     8.0000    -0.6277     1.8189     1.8189     0.0000
 32 H      0.6403     1.0000     0.3597     0.8804     0.8804     0.0000
 33 H      0.6993     1.0000     0.3007     0.9251     0.9251    -0.0000
 34 O      8.4996     8.0000    -0.4996     1.9440     1.9440     0.0000
 35 H      0.7451     1.0000     0.2549     0.9758     0.9758    -0.0000
 36 H      0.7170     1.0000     0.2830     0.9597     0.9597     0.0000
 37 O      8.6444     8.0000    -0.6444     1.7992     1.7992    -0.0000
 38 H      0.6564     1.0000     0.3436     0.9216     0.9216    -0.0000
 39 H      0.7266     1.0000     0.2734     0.9446     0.9446    -0.0000
 40 O      8.4998     8.0000    -0.4998     1.9547     1.9547     0.0000
 41 H      0.7280     1.0000     0.2720     0.9673     0.9673     0.0000
 42 H      0.7462     1.0000     0.2538     0.9874     0.9874     0.0000
 43 O      8.6149     8.0000    -0.6149     1.7861     1.7861    -0.0000
 44 H      0.7336     1.0000     0.2664     1.0219     1.0219     0.0000
 45 H      0.6935     1.0000     0.3065     0.9090     0.9090     0.0000
 46 O      8.6022     8.0000    -0.6022     1.8413     1.8413    -0.0000
 47 H      0.7217     1.0000     0.2783     0.9591     0.9591     0.0000
 48 H      0.7113     1.0000     0.2887     0.9739     0.9739     0.0000
 49 O      8.5220     8.0000    -0.5220     1.9535     1.9535     0.0000
 50 H      0.7260     1.0000     0.2740     0.9395     0.9395    -0.0000
 51 H      0.7015     1.0000     0.2985     0.9400     0.9400    -0.0000
 52 O      8.4562     8.0000    -0.4562     1.9938     1.9938    -0.0000
 53 H      0.7899     1.0000     0.2101     0.9960     0.9960    -0.0000
 54 H      0.7640     1.0000     0.2360     0.9788     0.9788     0.0000
 55 O      8.6257     8.0000    -0.6257     1.8293     1.8293    -0.0000
 56 H      0.7129     1.0000     0.2871     0.9548     0.9548     0.0000
 57 H      0.6840     1.0000     0.3160     0.9551     0.9551    -0.0000
 58 O      8.6993     8.0000    -0.6993     1.8693     1.8693     0.0000
 59 H      0.6595     1.0000     0.3405     0.9270     0.9270     0.0000
 60 H      0.6547     1.0000     0.3453     0.9295     0.9295    -0.0000
 61 O      8.5763     8.0000    -0.5763     1.8827     1.8827    -0.0000
 62 H      0.6720     1.0000     0.3280     0.9196     0.9196     0.0000
 63 H      0.7591     1.0000     0.2409     0.9862     0.9862     0.0000
 64 O      8.6796     8.0000    -0.6796     1.7832     1.7832    -0.0000
 65 H      0.6732     1.0000     0.3268     0.9310     0.9310    -0.0000
 66 H      0.6640     1.0000     0.3360     0.8901     0.8901     0.0000
 67 O      8.6194     8.0000    -0.6194     1.7939     1.7939    -0.0000
 68 H      0.7334     1.0000     0.2666     0.9523     0.9523    -0.0000
 69 H      0.6755     1.0000     0.3245     0.9234     0.9234     0.0000
 70 O      8.5606     8.0000    -0.5606     1.9828     1.9828     0.0000
 71 H      0.6776     1.0000     0.3224     0.9195     0.9195    -0.0000
 72 H      0.7524     1.0000     0.2476     0.9690     0.9690     0.0000
 73 O      8.5254     8.0000    -0.5254     1.8842     1.8842    -0.0000
 74 H      0.7617     1.0000     0.2383     0.9767     0.9767    -0.0000
 75 H      0.7048     1.0000     0.2952     0.9461     0.9461    -0.0000
 76 O      8.5864     8.0000    -0.5864     1.9036     1.9036    -0.0000
 77 H      0.6986     1.0000     0.3014     0.9598     0.9598    -0.0000
 78 H      0.7111     1.0000     0.2889     0.9748     0.9748    -0.0000
 79 O      8.5231     8.0000    -0.5231     1.8513     1.8513     0.0000
 80 H      0.7971     1.0000     0.2029     1.0052     1.0052     0.0000
 81 H      0.6997     1.0000     0.3003     0.9198     0.9198     0.0000
 82 O      8.4741     8.0000    -0.4741     1.9323     1.9323    -0.0000
 83 H      0.7235     1.0000     0.2765     0.9553     0.9553     0.0000
 84 H      0.7879     1.0000     0.2121     1.0215     1.0215     0.0000
 85 O      8.5249     8.0000    -0.5249     1.8693     1.8693    -0.0000
 86 H      0.7009     1.0000     0.2991     0.9422     0.9422     0.0000
 87 H      0.7323     1.0000     0.2677     0.9629     0.9629     0.0000
 88 O      8.5187     8.0000    -0.5187     1.9143     1.9143     0.0000
 89 H      0.7553     1.0000     0.2447     0.9619     0.9619     0.0000
 90 H      0.6808     1.0000     0.3192     0.9191     0.9191     0.0000
 91 O      8.5911     8.0000    -0.5911     1.9049     1.9049    -0.0000
 92 H      0.6603     1.0000     0.3397     0.9233     0.9233    -0.0000
 93 H      0.7369     1.0000     0.2631     1.0286     1.0286    -0.0000
 94 O      8.5822     8.0000    -0.5822     1.9640     1.9640    -0.0000
 95 H      0.7081     1.0000     0.2919     0.9565     0.9565    -0.0000
 96 H      0.6992     1.0000     0.3008     0.9391     0.9391    -0.0000
 97 O      8.6010     8.0000    -0.6010     1.9174     1.9174     0.0000
 98 H      0.6722     1.0000     0.3278     0.9226     0.9226    -0.0000
 99 H      0.7118     1.0000     0.2882     0.9819     0.9819     0.0000
100 O      8.6748     8.0000    -0.6748     1.8418     1.8418     0.0000
101 H      0.7059     1.0000     0.2941     0.9171     0.9171     0.0000
102 H      0.6489     1.0000     0.3511     0.8948     0.8948    -0.0000
103 O      8.5213     8.0000    -0.5213     1.9951     1.9951    -0.0000
104 H      0.7708     1.0000     0.2292     1.0019     1.0019    -0.0000
105 H      0.6790     1.0000     0.3210     0.9305     0.9305    -0.0000
106 O      8.5963     8.0000    -0.5963     1.8933     1.8933    -0.0000
107 H      0.6958     1.0000     0.3042     0.9330     0.9330     0.0000
108 H      0.6746     1.0000     0.3254     0.9172     0.9172    -0.0000
109 O      8.4486     8.0000    -0.4486     2.0155     2.0155    -0.0000
110 H      0.7608     1.0000     0.2392     0.9658     0.9658    -0.0000
111 H      0.7666     1.0000     0.2334     0.9810     0.9810     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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378 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
379 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
380 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
381 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
382 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
383 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
384 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
385 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
386 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
387 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
388 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
389 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
390 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
391 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
392 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
393 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
394 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
395 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
396 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
397 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
398 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
399 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
400 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
401 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
402 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
403 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
404 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
405 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
406 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
407 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
408 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
409 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
410 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
411 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
412 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
413 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
414 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
415 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
416 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
417 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
418 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
419 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
420 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9731 B(  0-C ,  2-H ) :   1.0168 B(  0-C ,  3-C ) :   0.8083 
B(  0-C , 14-O ) :   0.7851 B(  3-C ,  4-H ) :   1.0518 B(  3-C ,  5-H ) :   1.0046 
B(  3-C ,  6-C ) :   0.5720 B(  6-C ,  7-H ) :   0.9952 B(  6-C ,  8-H ) :   1.0210 
B(  6-C ,  9-C ) :   0.6630 B(  6-C , 12-O ) :   0.1246 B(  9-C , 10-H ) :   1.0296 
B(  9-C , 11-H ) :   1.0251 B(  9-C , 12-O ) :   0.6153 B(  9-C ,109-O ) :   0.1224 
B( 12-O , 13-H ) :   0.9741 B( 14-O , 15-H ) :   0.9658 B( 16-O , 17-H ) :   0.9452 
B( 16-O , 18-H ) :   0.9397 B( 19-O , 20-H ) :   0.8896 B( 19-O , 21-H ) :   0.8883 
B( 22-O , 23-H ) :   0.9369 B( 22-O , 24-H ) :   0.9384 B( 25-O , 26-H ) :   0.8931 
B( 25-O , 27-H ) :   0.9305 B( 25-O , 44-H ) :   0.1074 B( 28-O , 29-H ) :   0.9289 
B( 28-O , 30-H ) :   0.9254 B( 31-O , 32-H ) :   0.8699 B( 31-O , 33-H ) :   0.8682 
B( 34-O , 35-H ) :   0.9513 B( 34-O , 36-H ) :   0.9156 B( 37-O , 38-H ) :   0.9248 
B( 37-O , 39-H ) :   0.8612 B( 40-O , 41-H ) :   0.9529 B( 40-O , 42-H ) :   0.9730 
B( 43-O , 44-H ) :   0.8836 B( 43-O , 45-H ) :   0.8901 B( 46-O , 47-H ) :   0.8739 
B( 46-O , 48-H ) :   0.9676 B( 49-O , 50-H ) :   0.9430 B( 49-O , 51-H ) :   0.9296 
B( 52-O , 53-H ) :   0.9707 B( 52-O , 54-H ) :   0.9547 B( 55-O , 56-H ) :   0.9440 
B( 55-O , 57-H ) :   0.8725 B( 58-O , 59-H ) :   0.9320 B( 58-O , 60-H ) :   0.8750 
B( 61-O , 62-H ) :   0.8805 B( 61-O , 63-H ) :   0.9740 B( 64-O , 65-H ) :   0.8812 
B( 64-O , 66-H ) :   0.8119 B( 67-O , 68-H ) :   0.9382 B( 67-O , 69-H ) :   0.8483 
B( 70-O , 71-H ) :   0.8911 B( 70-O , 72-H ) :   0.9503 B( 73-O , 74-H ) :   0.9085 
B( 73-O , 75-H ) :   0.9033 B( 76-O , 77-H ) :   0.9510 B( 76-O , 78-H ) :   0.9201 
B( 79-O , 80-H ) :   0.9963 B( 79-O , 81-H ) :   0.8624 B( 82-O , 83-H ) :   0.9387 
B( 82-O , 84-H ) :   0.9608 B( 85-O , 86-H ) :   0.9309 B( 85-O , 87-H ) :   0.8978 
B( 88-O , 89-H ) :   0.9297 B( 88-O , 90-H ) :   0.9160 B( 91-O , 92-H ) :   0.9154 
B( 91-O , 93-H ) :   0.9642 B( 94-O , 95-H ) :   0.9642 B( 94-O , 96-H ) :   0.9558 
B( 97-O , 98-H ) :   0.9257 B( 97-O , 99-H ) :   0.9501 B(100-O ,101-H ) :   0.8707 
B(100-O ,102-H ) :   0.8900 B(103-O ,104-H ) :   0.9906 B(103-O ,105-H ) :   0.9236 
B(106-O ,107-H ) :   0.9285 B(106-O ,108-H ) :   0.9120 B(109-O ,110-H ) :   0.9445 
B(109-O ,111-H ) :   0.9664 

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

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

Total SCF time: 0 days 0 hours 12 min 26 sec 

Total time                  ....     746.674 sec
Sum of individual times     ....     726.383 sec  ( 97.3%)

Fock matrix formation       ....     649.463 sec  ( 87.0%)
  Split-RI-J                ....      52.549 sec  (  8.1% of F)
  Chain of spheres X        ....     551.204 sec  ( 84.9% of F)
  XC integration            ....      36.530 sec  (  5.6% of F)
    Basis function eval.    ....       6.782 sec  ( 18.6% of XC)
    Density eval.           ....      15.284 sec  ( 41.8% of XC)
    XC-Functional eval.     ....       0.307 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.184 sec  ( 25.1% of XC)
Diagonalization             ....      12.507 sec  (  1.7%)
Density matrix formation    ....       2.248 sec  (  0.3%)
Population analysis         ....       4.112 sec  (  0.6%)
Initial guess               ....       6.554 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.719 sec  (  1.8%)
SOSCF solution              ....      13.161 sec  (  1.8%)
Grid generation             ....      24.619 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1222.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2919.314818925655
-------------------------   --------------------



           ************************************************************
           *        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                  ...  622
Basis set dimensions             ... 2784
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 ( 29.0 sec)
RI-J gradient            (SHARK) ... done ( 12.5 sec)
COSX-gradient                    ... done (144.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :    0.002677355    0.005314751    0.025192339
   2   H   :   -0.008050301   -0.017001868   -0.026232630
   3   H   :    0.014200071    0.009541673    0.008972321
   4   C   :   -0.034923167    0.011425992   -0.011666643
   5   H   :    0.016215761   -0.035791362   -0.000320985
   6   H   :    0.025265233    0.011328932    0.011836071
   7   C   :   -0.032845175    0.022844330    0.005375717
   8   H   :   -0.004027580   -0.006185065   -0.011405881
   9   H   :    0.021024245    0.004331840   -0.008468167
  10   C   :    0.021251492   -0.031538689    0.036646167
  11   H   :   -0.009255799    0.011773627   -0.007579643
  12   H   :   -0.003165752    0.022386267   -0.025631357
  13   O   :   -0.028883364   -0.032661910    0.040134277
  14   H   :    0.023418593    0.022145725   -0.043136150
  15   O   :   -0.010749499    0.023549079    0.018567999
  16   H   :    0.009481682   -0.026208450   -0.020670194
  17   O   :   -0.008110541    0.005103668   -0.018419389
  18   H   :    0.005592130   -0.006525236    0.018570702
  19   H   :    0.005987655    0.005274758   -0.004205551
  20   O   :   -0.004739735    0.011341483    0.009700771
  21   H   :    0.003398301    0.009290633   -0.013837023
  22   H   :   -0.000988567   -0.012490415    0.007230299
  23   O   :   -0.003937401   -0.011152081    0.015579441
  24   H   :    0.003029152    0.000132688   -0.018496528
  25   H   :    0.000696060    0.005640764    0.004824286
  26   O   :   -0.038295829   -0.003661484    0.006059411
  27   H   :    0.000667719    0.007386677    0.015249819
  28   H   :    0.034691973   -0.003634396   -0.025134193
  29   O   :    0.006474785   -0.016199442   -0.028028602
  30   H   :    0.018187165   -0.010964082   -0.001664269
  31   H   :   -0.016943688    0.014886632    0.031145341
  32   O   :   -0.032431577    0.018801031    0.004348128
  33   H   :    0.010423549    0.003306867    0.008200364
  34   H   :    0.008024427   -0.006211096   -0.015340025
  35   O   :   -0.019936133    0.015067771   -0.011576707
  36   H   :    0.006694001   -0.005708724    0.001516136
  37   H   :    0.001461346    0.004465943    0.015661592
  38   O   :    0.051769652    0.001472705    0.000681138
  39   H   :    0.000704801    0.003854023   -0.003890305
  40   H   :   -0.041124788    0.005754352   -0.000931306
  41   O   :   -0.000245867   -0.003013538   -0.010511673
  42   H   :   -0.003277845    0.005651335    0.002213287
  43   H   :    0.004846637    0.003613037   -0.001297647
  44   O   :    0.016898106    0.015961297    0.030875534
  45   H   :   -0.006854374   -0.019149731   -0.008920943
  46   H   :   -0.011786021   -0.002979225   -0.006833942
  47   O   :   -0.000367465    0.010832099    0.013432124
  48   H   :   -0.000371669   -0.001754838   -0.011750219
  49   H   :    0.002694349    0.001260739   -0.001791331
  50   O   :    0.015788816   -0.002317001    0.023421230
  51   H   :    0.002930492   -0.003819712   -0.015518868
  52   H   :    0.001049090    0.002502167   -0.008990815
  53   O   :    0.001797448    0.009238826    0.011463125
  54   H   :    0.002676203   -0.015312627   -0.005611661
  55   H   :   -0.007976066    0.004623011   -0.005582521
  56   O   :   -0.010375035    0.021601548   -0.030075908
  57   H   :    0.011089642   -0.013317309    0.019425346
  58   H   :    0.013959270   -0.017047163    0.003585918
  59   O   :   -0.004451204   -0.004251246   -0.028573683
  60   H   :    0.004423311    0.009868269    0.009764446
  61   H   :   -0.003063257    0.002054531    0.011296195
  62   O   :    0.020310445    0.022001125   -0.044911626
  63   H   :    0.003335090    0.008679267    0.040942021
  64   H   :   -0.013808764   -0.030892835    0.014563699
  65   O   :   -0.011946825   -0.020069493    0.010400381
  66   H   :    0.005920385   -0.002395084   -0.009650469
  67   H   :    0.015184202    0.013401674    0.002977592
  68   O   :   -0.010828983   -0.020030277    0.005840203
  69   H   :    0.014576204    0.001614269   -0.001258305
  70   H   :   -0.003871889    0.016466630    0.003450058
  71   O   :   -0.025463112   -0.014356228   -0.011051732
  72   H   :    0.012303908    0.003365633   -0.003581016
  73   H   :    0.001970588    0.015260312    0.008890877
  74   O   :    0.007252686    0.022041616   -0.009597755
  75   H   :   -0.008189466   -0.012481257    0.032754253
  76   H   :   -0.006769888   -0.005694350   -0.020166181
  77   O   :    0.000012686   -0.004874439    0.004268929
  78   H   :   -0.003817242   -0.009436001    0.013300146
  79   H   :   -0.006705086    0.013983689   -0.008605120
  80   O   :    0.043067824    0.002228158    0.004578175
  81   H   :   -0.049802488    0.011750743    0.002937676
  82   H   :    0.008173873   -0.015470801   -0.004270438
  83   O   :    0.052809204   -0.021209142   -0.011160386
  84   H   :   -0.004080262   -0.033608413    0.006457869
  85   H   :   -0.045773918    0.044864002    0.012567642
  86   O   :   -0.011724877   -0.000308194    0.005622495
  87   H   :    0.003392155   -0.005721625   -0.001777368
  88   H   :   -0.003273274    0.002685786   -0.002385017
  89   O   :    0.027775264    0.011610021    0.003135084
  90   H   :   -0.009725255    0.001995174   -0.008764855
  91   H   :   -0.000111850   -0.016091993    0.004992502
  92   O   :    0.030387780    0.003661579   -0.038619509
  93   H   :   -0.025571558   -0.016854021    0.010561267
  94   H   :   -0.003992121    0.005890674    0.010752431
  95   O   :   -0.000454803   -0.040737850    0.005985925
  96   H   :    0.036814949    0.035118023    0.042457851
  97   H   :   -0.030609198    0.013963544   -0.054608275
  98   O   :    0.007773592   -0.012348627   -0.011828097
  99   H   :    0.009836210    0.014701788    0.013489112
 100   H   :   -0.001156809    0.005774955   -0.002890274
 101   O   :   -0.035773601   -0.016252388   -0.001333188
 102   H   :   -0.007962307   -0.013623014    0.004193535
 103   H   :    0.030882499    0.026864172   -0.014966015
 104   O   :   -0.053065837    0.022370139    0.011824452
 105   H   :    0.044152744   -0.025529162   -0.019877621
 106   H   :    0.006012405    0.006047449   -0.001624841
 107   O   :    0.011102100   -0.000760886   -0.001943789
 108   H   :    0.005440738   -0.001420965   -0.007913847
 109   H   :   -0.026262810   -0.011915898    0.014985935
 110   O   :   -0.015922871   -0.048646363   -0.009300595
 111   H   :    0.031320922    0.042450281    0.020577793
 112   H   :   -0.015705912   -0.000138716   -0.011137753
 113   Q   :    0.068596384    0.250774150    0.171225346
 114   Q   :    0.137566294   -0.044863255   -0.193274984
 115   Q   :   -0.213000769   -0.196479483    0.036304521
 116   Q   :    0.018294542    0.061373887    0.283897194
 117   Q   :    0.190814604   -0.090392546   -0.167299099
 118   Q   :   -0.215950353    0.041360989   -0.119809877
 119   Q   :   -0.174049471    0.067636657   -0.189755996
 120   Q   :    0.061028951   -0.307173479    0.053909252
 121   Q   :    0.116806320    0.239839266    0.134131527
 122   Q   :   -0.036805951    0.226871055    0.131751484
 123   Q   :    0.089400982   -0.190950521    0.062792346
 124   Q   :   -0.050760767   -0.037114665   -0.192949878
 125   Q   :    0.241027578   -0.057296939    0.160869084
 126   Q   :   -0.156670554   -0.234351900   -0.120288337
 127   Q   :   -0.087561908    0.289132830   -0.047997414
 128   Q   :    0.167617846   -0.112849752   -0.259434796
 129   Q   :   -0.011776313   -0.154887645    0.262593392
 130   Q   :   -0.155229883    0.273249614   -0.009629826
 131   Q   :   -0.210039536   -0.018247715    0.204575300
 132   Q   :    0.066795103    0.231952753   -0.151363256
 133   Q   :    0.147060052   -0.222269681   -0.050893255
 134   Q   :    0.044921998   -0.229638282   -0.155285771
 135   Q   :    0.167500100    0.163636237    0.106070140
 136   Q   :   -0.217812579    0.066462696    0.051122891
 137   Q   :   -0.082700623   -0.277151323    0.008186024
 138   Q   :   -0.192070370    0.239677539   -0.014615476
 139   Q   :    0.269548542    0.038131067    0.011338328
 140   Q   :    0.108983612    0.138048557   -0.232339429
 141   Q   :   -0.160389088    0.134005772    0.186931221
 142   Q   :    0.039033277   -0.278239279    0.035363024
 143   Q   :   -0.006204908   -0.123944444   -0.273956872
 144   Q   :    0.231044508    0.096231203    0.123933938
 145   Q   :   -0.222310652    0.029053453    0.138344834
 146   Q   :    0.176372774   -0.190966060   -0.141528425
 147   Q   :    0.088726957    0.265195476    0.106886857
 148   Q   :   -0.265649404   -0.071063820    0.039102654
 149   Q   :   -0.143843978    0.264765430    0.009036644
 150   Q   :    0.103588564   -0.101603090   -0.221945208
 151   Q   :    0.036025957   -0.168818605    0.215997893
 152   Q   :   -0.192946441   -0.121295321   -0.055162822
 153   Q   :    0.266151438   -0.138623306    0.091135813
 154   Q   :   -0.058943320    0.260397437   -0.027742659
 155   Q   :   -0.161870902    0.072376723    0.250710315
 156   Q   :   -0.097204852    0.105468202   -0.263033832
 157   Q   :    0.253010090   -0.176581218    0.005986328
 158   Q   :    0.141052566   -0.201085450    0.134775016
 159   Q   :   -0.262455171   -0.070810097   -0.134612402
 160   Q   :    0.120983061    0.273439358   -0.003024323
 161   Q   :    0.068644553   -0.212836192    0.152782546
 162   Q   :   -0.237028637    0.067127012   -0.121543378
 163   Q   :    0.169620640    0.144208513   -0.040245390
 164   Q   :    0.074604911    0.205360768   -0.106073088
 165   Q   :    0.138840314   -0.152234847    0.202650884
 166   Q   :   -0.216971979   -0.061605713   -0.095107848
 167   Q   :    0.119967194   -0.221251605    0.080384722
 168   Q   :   -0.052474800    0.250726784    0.165000779
 169   Q   :   -0.060815855   -0.019834099   -0.253485701
 170   Q   :   -0.189611952   -0.161097482    0.115329333
 171   Q   :    0.035744234    0.032837770   -0.284281888
 172   Q   :    0.147210630    0.139435191    0.188340018
 173   Q   :    0.021718436   -0.092709530   -0.234172487
 174   Q   :   -0.069671807    0.256039503    0.067340491
 175   Q   :    0.045285275   -0.171694701    0.162813737
 176   Q   :   -0.048082406    0.249992205    0.061779942
 177   Q   :    0.204229254   -0.106016096   -0.172059943
 178   Q   :   -0.141396462   -0.138501099    0.108024771
 179   Q   :    0.158626735   -0.195989839   -0.052359711
 180   Q   :   -0.077142246    0.182789626   -0.173564585
 181   Q   :   -0.078849397    0.010068837    0.228661500
 182   Q   :   -0.039056258   -0.268704153   -0.046140664
 183   Q   :    0.139589357    0.170355532   -0.186075455
 184   Q   :   -0.098404132    0.099484878    0.226476999
 185   Q   :   -0.231246733    0.151907642    0.004112680
 186   Q   :    0.057999709   -0.227646830    0.180986830
 187   Q   :    0.180359726    0.072146070   -0.180919372
 188   Q   :    0.193621353    0.176489611    0.024355604
 189   Q   :   -0.121539861   -0.173553700    0.140975672
 190   Q   :   -0.072290451    0.003775927   -0.168403017
 191   Q   :    0.103684380    0.088585692    0.242444242
 192   Q   :   -0.212200789    0.062196906   -0.111325096
 193   Q   :    0.118658809   -0.147724385   -0.137460312
 194   Q   :    0.224326349    0.090820556    0.163575131
 195   Q   :   -0.003213478    0.041718690   -0.281361204
 196   Q   :   -0.219812278   -0.124046896    0.106614237
 197   Q   :    0.015559183    0.091369098    0.239089136
 198   Q   :   -0.092981792    0.110263937   -0.223252723
 199   Q   :    0.082983264   -0.193736459   -0.013205008
 200   Q   :   -0.228687417   -0.010372112    0.155319483
 201   Q   :    0.093034386    0.232758021   -0.136558212
 202   Q   :    0.132545045   -0.219864486   -0.017825544
 203   Q   :    0.142921052   -0.177057448    0.109316921
 204   Q   :    0.083599059    0.314939809    0.024049447
 205   Q   :   -0.241960153   -0.124908695   -0.137996987
 206   Q   :   -0.273833623   -0.049915705    0.004337878
 207   Q   :    0.155154236    0.067586738    0.178633457
 208   Q   :    0.107600995   -0.017437559   -0.187502258
 209   Q   :   -0.132445748   -0.082848732   -0.163840368
 210   Q   :   -0.023831318   -0.096805405    0.291889208
 211   Q   :    0.151287386    0.180441911   -0.102115687
 212   Q   :   -0.076140181    0.270767259   -0.045312159
 213   Q   :    0.107585572   -0.075688339    0.225445756
 214   Q   :   -0.034777311   -0.205787752   -0.182452559
 215   Q   :   -0.071111951   -0.170178204   -0.244051839
 216   Q   :    0.262314759   -0.031038235    0.118960058
 217   Q   :   -0.191874223    0.198398276    0.115729854
 218   Q   :    0.256267981   -0.158057652    0.020316027
 219   Q   :   -0.228439699   -0.069959042   -0.160967348
 220   Q   :   -0.029096749    0.220248927    0.144261090
 221   Q   :   -0.218318756    0.047726300    0.097852046
 222   Q   :    0.142407102    0.096251777   -0.211682545
 223   Q   :    0.076758623   -0.142420784    0.096911156
 224   Q   :   -0.144357603    0.266998822    0.000818780
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 504   Q   :    0.194570198   -0.052168806    0.216535103
 505   Q   :   -0.247663897   -0.159235860   -0.012525615
 506   Q   :   -0.025374550    0.278056723   -0.015504285
 507   Q   :    0.212161259   -0.168280416   -0.104419010
 508   Q   :   -0.178161759   -0.111761226    0.133833136
 509   Q   :   -0.008646784   -0.244622770   -0.126436072
 510   Q   :    0.224771644    0.096302253    0.148154412
 511   Q   :   -0.209550758    0.140609409   -0.034878088
 512   Q   :   -0.105643604    0.162085233    0.201624968
 513   Q   :    0.152912240    0.087171077   -0.242793557
 514   Q   :   -0.044738915   -0.243158823    0.045957753
 515   Q   :    0.088280662    0.134474917   -0.163318409
 516   Q   :   -0.046354004   -0.222537311   -0.001699164
 517   Q   :   -0.044331909    0.091465924    0.171535999
 518   Q   :   -0.036580182    0.061848202   -0.280618538
 519   Q   :   -0.203404414    0.040458740    0.209870607
 520   Q   :    0.238289906   -0.120581256    0.070924961
 521   Q   :   -0.155842259   -0.191646354    0.006988193
 522   Q   :    0.103615256    0.094311958   -0.231774944
 523   Q   :    0.048341570    0.107457333    0.221279526
 524   Q   :    0.096177505   -0.264172668   -0.062036211
 525   Q   :    0.163517358    0.222126120    0.080002391
 526   Q   :   -0.267441433    0.029822483   -0.017734692
 527   Q   :   -0.276281523    0.022954365    0.017912605
 528   Q   :    0.159298705    0.250154621   -0.108864356
 529   Q   :    0.126664487   -0.275001284    0.092916834
 530   Q   :    0.260359629    0.013012054   -0.060575455
 531   Q   :   -0.126143171    0.074179005    0.234784512
 532   Q   :   -0.137484300   -0.088660621   -0.159047462
 533   Q   :    0.282204711   -0.049647774    0.028905258
 534   Q   :   -0.105707810    0.259938638   -0.032708099
 535   Q   :   -0.177338491   -0.198287434   -0.004462124
 536   Q   :    0.227586145    0.074497504   -0.131357715
 537   Q   :   -0.221102618   -0.081316968   -0.084560287
 538   Q   :   -0.002139197    0.011488647    0.215552873
 539   Q   :   -0.213715332    0.158383874    0.096218913
 540   Q   :    0.259274863    0.055185718    0.063016364
 541   Q   :   -0.052398009   -0.222243034   -0.162715842
 542   Q   :    0.309000379   -0.095171205    0.016893753
 543   Q   :   -0.127729374    0.005557961   -0.259741797
 544   Q   :   -0.175857206    0.091490909    0.244369594
 545   Q   :    0.038471244   -0.180168583   -0.142093534
 546   Q   :    0.031709313    0.007994011    0.283206011
 547   Q   :   -0.072882311    0.165620189   -0.141522769
 548   Q   :    0.196352556    0.085080241   -0.186657565
 549   Q   :   -0.121407122   -0.241675388   -0.015690020
 550   Q   :   -0.082975703    0.160219450    0.212149371
 551   Q   :   -0.257688866   -0.065271036    0.038827759
 552   Q   :    0.135115741    0.205852989   -0.072207007
 553   Q   :    0.124711685   -0.135995106    0.034527800
 554   Q   :   -0.023271629   -0.289874998    0.006165939
 555   Q   :    0.232136797    0.110931059   -0.119982293
 556   Q   :   -0.204749975    0.182881200    0.110173929
 557   Q   :   -0.104800804    0.043088395    0.249202386
 558   Q   :   -0.045139247    0.194171247   -0.239554833
 559   Q   :    0.152405298   -0.225683719   -0.002565503
 560   Q   :    0.269543861    0.032843450    0.116435560
 561   Q   :   -0.154459045    0.182743457   -0.065937276
 562   Q   :   -0.111155898   -0.226312657   -0.044058120
 563   Q   :   -0.086130166   -0.270092964   -0.096646371
 564   Q   :   -0.027636815    0.229478551   -0.092100215
 565   Q   :    0.127013601    0.028113001    0.196137859
 566   Q   :   -0.008460110   -0.149190580    0.219922425
 567   Q   :   -0.209023351    0.182848378   -0.089503685
 568   Q   :    0.223324665   -0.038536017   -0.126715938
 569   Q   :   -0.104086957    0.049968414    0.287735464
 570   Q   :    0.229684596    0.134073401   -0.114285488
 571   Q   :   -0.124979818   -0.185231574   -0.170185281
 572   Q   :   -0.134983716    0.099347863    0.234578183
 573   Q   :   -0.118896018   -0.070205652   -0.243964261
 574   Q   :    0.249971491   -0.026167080    0.013201467
 575   Q   :   -0.096205801    0.074319540    0.239962885
 576   Q   :   -0.120312101   -0.157014551   -0.184289299
 577   Q   :    0.203674952    0.089994466   -0.050856830
 578   Q   :    0.181632765    0.020390210    0.217032041
 579   Q   :    0.020773308    0.096925614   -0.228434988
 580   Q   :   -0.195177646   -0.124183453    0.016292697
 581   Q   :    0.096311841   -0.248905006   -0.106298426
 582   Q   :   -0.257521632    0.046151268    0.092090836
 583   Q   :    0.161955507    0.204079746    0.019575154
 584   Q   :    0.279839957   -0.058694562   -0.035333803
 585   Q   :   -0.197561113   -0.191171091    0.120332043
 586   Q   :   -0.091530233    0.244119280   -0.082792958
 587   Q   :   -0.017105011   -0.245228795    0.065398637
 588   Q   :    0.219578942    0.132057915   -0.114796281
 589   Q   :   -0.189576039    0.115135857    0.050956082
 590   Q   :    0.001981306   -0.204994305   -0.186136072
 591   Q   :   -0.140614796    0.270837808   -0.066204239
 592   Q   :    0.131182381   -0.061388537    0.251776528
 593   Q   :   -0.108476855   -0.050376623    0.211794090
 594   Q   :    0.043574288   -0.169795936   -0.203919373
 595   Q   :    0.053064808    0.227168522   -0.015566294
 596   Q   :   -0.113544798   -0.162921397    0.178243469
 597   Q   :   -0.062200141    0.051685296   -0.259350942
 598   Q   :    0.175416707    0.115824552    0.074663578
 599   Q   :    0.241070845   -0.078474627    0.027954711
 600   Q   :   -0.130818588   -0.023887959   -0.211243580
 601   Q   :   -0.111947177    0.095107802    0.173507238
 602   Q   :   -0.203384637    0.021359179    0.155521994
 603   Q   :    0.082694833   -0.163297898   -0.200727152
 604   Q   :    0.124413318    0.143488378    0.035538270
 605   Q   :   -0.023926789   -0.146583685   -0.238363680
 606   Q   :    0.242639336    0.068888300    0.102037072
 607   Q   :   -0.215323434    0.082021828    0.137250521
 608   Q   :    0.089818085    0.236836405    0.010346006
 609   Q   :   -0.078736947   -0.164884709    0.191404846
 610   Q   :   -0.009760802   -0.067936541   -0.200093076
 611   Q   :    0.265931624   -0.049594597   -0.073997090
 612   Q   :   -0.182776992    0.166502021   -0.140319841
 613   Q   :   -0.086624574   -0.112061937    0.213301204
 614   Q   :    0.161394287   -0.184452270   -0.037615369
 615   Q   :   -0.264425566    0.014793642    0.124411807
 616   Q   :    0.092363519    0.166654298   -0.076314945
 617   Q   :    0.232139418    0.105701878    0.026702283
 618   Q   :   -0.204356996    0.066168735   -0.159160238
 619   Q   :   -0.027355086   -0.161635291    0.116780095
 620   Q   :    0.193263282    0.145461630   -0.133839942
 621   Q   :   -0.108799798   -0.222488620   -0.105983341
 622   Q   :   -0.086930153    0.086926326    0.249004796

Difference to translation invariance:
           :    0.0003511120    0.0000305074    0.0003416466

Difference to rotation invariance:
           :    0.0058703765    0.0032788998   -0.0067918263

Norm of the cartesian gradient     ...    6.2016645983
RMS gradient                       ...    0.1435662826
MAX gradient                       ...    0.3149398089

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

Total SCF gradient time            ...      231.547 sec

One electron gradient       ....      29.045 sec  ( 12.5%)
RI-J Coulomb gradient       ....      12.545 sec  (  5.4%)
COSX gradient               ....     144.613 sec  ( 62.5%)
XC gradient                 ....      18.592 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 888.9 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final074.orca.gbw
Electron density                                ... final074.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.354198, 19.935614 21.829054)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.17537      -0.02207      -0.22420
Nuclear contribution   :     17.71782     -10.17708      -8.65672
                        -----------------------------------------
Total Dipole Moment    :     18.89320     -10.19915      -8.88092
                        -----------------------------------------
Magnitude (a.u.)       :     23.23459
Magnitude (Debye)      :     59.05764



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001583     0.001510     0.001267 
Rotational constants in MHz :    47.452654    45.264047    37.988805 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -6.145399   -13.462378   -17.912140 
x,y,z [Debye]:   -15.620363   -34.218646   -45.529042 

 

Timings for individual modules:

Sum of individual times         ...     1002.130 sec (=  16.702 min)
GTO integral calculation        ...       14.311 sec (=   0.239 min)   1.4 %
SCF iterations                  ...      751.575 sec (=  12.526 min)  75.0 %
SCF Gradient evaluation         ...      236.244 sec (=   3.937 min)  23.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 50 seconds 379 msec
