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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final012.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.65  12.04  11.12  #1
| 28>   H  12.43  12.6  10.18  #2
| 29>   H  13.49  11.43  10.85  #3
| 30>   C  11.48  11.14  11.61  #4
| 31>   H  11.67  10.88  12.63  #5
| 32>   H  10.62  11.76  11.41  #6
| 33>   C  11.37  9.88  10.85  #7
| 34>   H  11.05  9.11  11.64  #8
| 35>   H  12.37  9.52  10.52  #9
| 36>   C  10.32  9.83  9.76  #10
| 37>   H  10.33  8.84  9.26  #11
| 38>   H  10.6  10.59  8.97  #12
| 39>   O  9.02  10.03  10.26  #13
| 40>   H  8.36  9.86  9.54  #14
| 41>   O  13.02  13.01  12.08  #15
| 42>   H  13.45  12.62  12.87  #16
| 43>   O  12.24  15.47  12.48  #17
| 44>   H  12.72  14.67  12.11  #18
| 45>   H  11.71  15.71  11.72  #19
| 46>   O  7.07  10.07  8.43  #20
| 47>   H  7  9.64  7.57  #21
| 48>   H  7.19  11.02  8.44  #22
| 49>   O  15.96  10.11  12.57  #23
| 50>   H  15.54  9.28  12.84  #24
| 51>   H  15.79  10.23  11.57  #25
| 52>   O  10.19  13.88  14.11  #26
| 53>   H  10.04  13.25  13.33  #27
| 54>   H  10.86  14.49  13.78  #28
| 55>   O  14.88  12.36  14.15  #29
| 56>   H  15.22  11.52  13.78  #30
| 57>   H  14.26  12.16  14.88  #31
| 58>   O  8.87  8.61  12.6  #32
| 59>   H  8.85  9.19  11.8  #33
| 60>   H  8.36  9.16  13.18  #34
| 61>   O  13.53  17.77  11.6  #35
| 62>   H  14.46  17.88  11.76  #36
| 63>   H  13.35  16.86  11.86  #37
| 64>   O  8.68  15.91  12.87  #38
| 65>   H  9.32  16.58  12.9  #39
| 66>   H  8.86  15.37  13.67  #40
| 67>   O  6.58  8.87  5.99  #41
| 68>   H  7.31  8.31  5.7  #42
| 69>   H  6.44  9.53  5.26  #43
| 70>   O  10.61  15.9  9.77  #44
| 71>   H  9.9  15.23  9.96  #45
| 72>   H  11.23  15.36  9.27  #46
| 73>   O  13.45  10.62  7.68  #47
| 74>   H  13.15  9.67  7.99  #48
| 75>   H  12.63  11.06  7.7  #49
| 76>   O  12.19  11.85  15.79  #50
| 77>   H  11.83  10.99  15.72  #51
| 78>   H  11.57  12.43  15.29  #52
| 79>   O  11.88  6.78  9.85  #53
| 80>   H  10.98  6.6  10.08  #54
| 81>   H  12.19  5.9  9.94  #55
| 82>   O  9.45  13.04  16.61  #56
| 83>   H  10.15  12.9  17.26  #57
| 84>   H  9.79  13.49  15.84  #58
| 85>   O  15.31  10.49  9.64  #59
| 86>   H  14.65  10.69  9.03  #60
| 87>   H  16.03  11.11  9.41  #61
| 88>   O  12.3  14.88  8.22  #62
| 89>   H  12.12  15.6  7.58  #63
| 90>   H  12.11  14.01  7.81  #64
| 91>   O  8.71  11.65  5.67  #65
| 92>   H  8.47  11.96  6.6  #66
| 93>   H  8.8  10.72  5.68  #67
| 94>   O  12.69  7.95  7.6  #68
| 95>   H  12.39  7.29  8.25  #69
| 96>   H  13.17  7.39  7  #70
| 97>   O  14.72  8.5  14.38  #71
| 98>   H  14.73  8.73  15.32  #72
| 99>   H  14.11  7.73  14.23  #73
|100>   O  7.73  12.85  7.95  #74
|101>   H  7.93  13.43  8.67  #75
|102>   H  6.87  13.19  7.69  #76
|103>   O  5.42  7.69  9.36  #77
|104>   H  5.74  7.05  8.72  #78
|105>   H  5.93  8.49  9.3  #79
|106>   O  17.58  10.16  14.79  #80
|107>   H  18.42  10.72  14.84  #81
|108>   H  17.41  10  13.85  #82
|109>   O  8.03  12.36  12.71  #83
|110>   H  8.27  11.73  12.06  #84
|111>   H  7.99  11.77  13.52  #85
|112>   O  15.76  15.03  14.5  #86
|113>   H  15.16  15.67  14.87  #87
|114>   H  15.44  14.17  14.58  #88
|115>   O  11.23  9.34  15.1  #89
|116>   H  11.89  8.65  15.12  #90
|117>   H  10.34  9  15.17  #91
|118>   Q  0.6645  15.96$  8.81$  8.78$
|119>   Q  0.6645  17.3$  8.2$  8.82$
|120>   Q  -1.3290  16.52$  8.27$  8.52$
|121>   Q  0.6645  11.3$  12.04$  18.86$
|122>   Q  0.6645  11.04$  13.27$  19.63$
|123>   Q  -1.3290  10.79$  12.62$  19.16$
|124>   Q  0.6645  1.93$  8.94$  14.98$
|125>   Q  0.6645  2.84$  9.01$  16.28$
|126>   Q  -1.3290  2.57$  9.25$  15.48$
|127>   Q  0.6645  6.07$  19.1$  12.94$
|128>   Q  0.6645  7.11$  20.15$  13.49$
|129>   Q  -1.3290  6.45$  19.86$  12.99$
|130>   Q  0.6645  13.19$  14.33$  4.32$
|131>   Q  0.6645  13.16$  13.08$  3.57$
|132>   Q  -1.3290  13.08$  13.52$  4.27$
|133>   Q  0.6645  3.13$  10.65$  7.66$
|134>   Q  0.6645  2.24$  11.27$  8.53$
|135>   Q  -1.3290  3.01$  10.99$  8.34$
|136>   Q  0.6645  5.65$  1.96$  14.37$
|137>   Q  0.6645  5.63$  3.36$  15.14$
|138>   Q  -1.3290  5.68$  2.8$  14.46$
|139>   Q  0.6645  16.73$  16.25$  20.25$
|140>   Q  0.6645  15.85$  17.54$  20.38$
|141>   Q  -1.3290  16.41$  17.01$  20.03$
|142>   Q  0.6645  16.8$  14.55$  18.73$
|143>   Q  0.6645  17.05$  14.35$  17.17$
|144>   Q  -1.3290  16.73$  14.7$  17.88$
|145>   Q  0.6645  0.24$  14.33$  11.94$
|146>   Q  0.6645  -0.04$  15.08$  10.82$
|147>   Q  -1.3290  0.2$  14.4$  11.14$
|148>   Q  0.6645  16.3$  12.51$  17.47$
|149>   Q  0.6645  17.79$  12.33$  17.93$
|150>   Q  -1.3290  16.95$  12.11$  17.86$
|151>   Q  0.6645  6.17$  11.95$  4.3$
|152>   Q  0.6645  5.16$  10.98$  3.84$
|153>   Q  -1.3290  5.93$  11.2$  3.99$
|154>   Q  0.6645  5.95$  7.09$  11.1$
|155>   Q  0.6645  6.28$  5.76$  11.51$
|156>   Q  -1.3290  6.34$  6.57$  11.56$
|157>   Q  0.6645  17.23$  13.94$  21.29$
|158>   Q  0.6645  18.4$  14.59$  20.55$
|159>   Q  -1.3290  17.59$  14.36$  20.66$
|160>   Q  0.6645  9.21$  10.92$  21.37$
|161>   Q  0.6645  9.45$  11.72$  19.99$
|162>   Q  -1.3290  9.02$  11.27$  20.6$
|163>   Q  0.6645  13.71$  18.4$  18.81$
|164>   Q  0.6645  12.24$  18.03$  18.76$
|165>   Q  -1.3290  12.93$  18.43$  19.08$
|166>   Q  0.6645  4.58$  15.63$  9.41$
|167>   Q  0.6645  3.63$  14.64$  10.26$
|168>   Q  -1.3290  3.97$  15.02$  9.56$
|169>   Q  0.6645  4.61$  13.87$  8.37$
|170>   Q  0.6645  4.43$  12.36$  8.16$
|171>   Q  -1.3290  4.75$  13.12$  7.98$
|172>   Q  0.6645  2.65$  16.03$  8.64$
|173>   Q  0.6645  1.3$  16.14$  8.03$
|174>   Q  -1.3290  1.95$  16.48$  8.43$
|175>   Q  0.6645  15.9$  15.62$  9.5$
|176>   Q  0.6645  14.52$  15.01$  9.08$
|177>   Q  -1.3290  15.33$  15.23$  8.96$
|178>   Q  0.6645  10.73$  12.14$  6.31$
|179>   Q  0.6645  12$  12.88$  6.08$
|180>   Q  -1.3290  11.41$  12.55$  6.58$
|181>   Q  0.6645  15.13$  19.83$  5.81$
|182>   Q  0.6645  14.08$  19.96$  4.67$
|183>   Q  -1.3290  14.78$  19.69$  5.04$
|184>   Q  0.6645  14.76$  12.37$  2.01$
|185>   Q  0.6645  13.76$  11.36$  2.33$
|186>   Q  -1.3290  13.99$  12.12$  2.13$
|187>   Q  0.6645  14.26$  4.67$  9.04$
|188>   Q  0.6645  12.98$  4.49$  8.14$
|189>   Q  -1.3290  13.44$  4.45$  8.86$
|190>   Q  0.6645  16.7$  5.44$  5.2$
|191>   Q  0.6645  15.69$  4.3$  5.09$
|192>   Q  -1.3290  16.09$  4.97$  5.45$
|193>   Q  0.6645  3.08$  11.26$  2.72$
|194>   Q  0.6645  3.1$  12.49$  3.57$
|195>   Q  -1.3290  3.24$  11.67$  3.42$
|196>   Q  0.6645  7.52$  10.82$  17.77$
|197>   Q  0.6645  8.74$  11.18$  16.95$
|198>   Q  -1.3290  8.22$  10.68$  17.33$
|199>   Q  0.6645  17.58$  4.81$  16.34$
|200>   Q  0.6645  16.39$  4.53$  15.45$
|201>   Q  -1.3290  16.8$  4.93$  16.05$
|202>   Q  0.6645  9.24$  16.7$  3.09$
|203>   Q  0.6645  8.75$  17.81$  2.19$
|204>   Q  -1.3290  9.26$  17.47$  2.76$
|205>   Q  0.6645  13.81$  8.91$  2.84$
|206>   Q  0.6645  14.81$  9.74$  3.59$
|207>   Q  -1.3290  14.5$  9.37$  2.91$
|208>   Q  0.6645  -0.05$  6.24$  8.7$
|209>   Q  0.6645  0.13$  5.47$  10$
|210>   Q  -1.3290  0.27$  6.09$  9.45$
|211>   Q  0.6645  9.36$  6.52$  16.95$
|212>   Q  0.6645  8.7$  5.28$  16.24$
|213>   Q  -1.3290  9.04$  5.74$  16.87$
|214>   Q  0.6645  15.19$  9.09$  20.36$
|215>   Q  0.6645  15.72$  8.17$  21.48$
|216>   Q  -1.3290  15.21$  8.4$  20.85$
|217>   Q  0.6645  17.54$  18.72$  9.84$
|218>   Q  0.6645  17.8$  20.18$  9.71$
|219>   Q  -1.3290  17.3$  19.48$  9.83$
|220>   Q  0.6645  0.82$  12.92$  9.58$
|221>   Q  0.6645  -0.32$  11.95$  8.91$
|222>   Q  -1.3290  0.45$  12.39$  8.98$
|223>   Q  0.6645  15.19$  13.92$  6.93$
|224>   Q  0.6645  14.92$  12.88$  5.8$
|225>   Q  -1.3290  15.39$  13.39$  6.28$
|226>   Q  0.6645  15.48$  4.92$  17.41$
|227>   Q  0.6645  14.47$  5.44$  18.4$
|228>   Q  -1.3290  14.89$  4.84$  18.01$
|229>   Q  0.6645  7.95$  14.7$  1.56$
|230>   Q  0.6645  6.47$  14.25$  1.55$
|231>   Q  -1.3290  7.16$  14.73$  1.82$
|232>   Q  0.6645  13.81$  2.58$  9.59$
|233>   Q  0.6645  15.19$  1.84$  9.88$
|234>   Q  -1.3290  14.35$  1.96$  9.89$
|235>   Q  0.6645  11.77$  2.74$  5.25$
|236>   Q  0.6645  11.2$  1.6$  4.31$
|237>   Q  -1.3290  11.81$  2.08$  4.72$
|238>   Q  0.6645  14.48$  13.68$  17.94$
|239>   Q  0.6645  13.4$  12.59$  17.35$
|240>   Q  -1.3290  14.18$  12.96$  17.53$
|241>   Q  0.6645  15.81$  5.39$  7.66$
|242>   Q  0.6645  16.16$  6.42$  8.77$
|243>   Q  -1.3290  16$  5.63$  8.44$
|244>   Q  0.6645  16.94$  17.8$  12.81$
|245>   Q  0.6645  16.05$  16.44$  13.12$
|246>   Q  -1.3290  16.36$  17.07$  12.64$
|247>   Q  0.6645  14.32$  20.38$  11.16$
|248>   Q  0.6645  15.8$  19.87$  11.23$
|249>   Q  -1.3290  15.08$  20.22$  11.52$
|250>   Q  0.6645  9.93$  5.98$  12.59$
|251>   Q  0.6645  9.28$  7.09$  13.18$
|252>   Q  -1.3290  9.53$  6.31$  13.19$
|253>   Q  0.6645  20.09$  7.96$  11.09$
|254>   Q  0.6645  21.44$  7.42$  10.78$
|255>   Q  -1.3290  20.88$  7.77$  11.28$
|256>   Q  0.6645  14.36$  17.96$  5.67$
|257>   Q  0.6645  13.3$  17.65$  6.71$
|258>   Q  -1.3290  13.86$  17.46$  6.12$
|259>   Q  0.6645  11.86$  8.29$  17.13$
|260>   Q  0.6645  11.04$  7.98$  18.44$
|261>   Q  -1.3290  11.74$  8.15$  17.99$
|262>   Q  0.6645  2.1$  6.72$  8.75$
|263>   Q  0.6645  3.64$  7.28$  8.64$
|264>   Q  -1.3290  2.85$  6.94$  8.4$
|265>   Q  0.6645  4.21$  9.33$  14.24$
|266>   Q  0.6645  4.69$  8.33$  13.06$
|267>   Q  -1.3290  4.76$  8.9$  13.72$
|268>   Q  0.6645  17.88$  5.38$  3.25$
|269>   Q  0.6645  17.67$  6.89$  3.75$
|270>   Q  -1.3290  17.47$  6.16$  3.29$
|271>   Q  0.6645  18.91$  18.62$  15.91$
|272>   Q  0.6645  18.22$  18.58$  17.21$
|273>   Q  -1.3290  18.45$  18.94$  16.5$
|274>   Q  0.6645  13.48$  1.94$  11.69$
|275>   Q  0.6645  12.07$  2.55$  12.16$
|276>   Q  -1.3290  12.89$  2.29$  12.24$
|277>   Q  0.6645  19.52$  7.42$  14.42$
|278>   Q  0.6645  20.5$  7.12$  13.27$
|279>   Q  -1.3290  20.28$  7.24$  14.08$
|280>   Q  0.6645  8.73$  5.03$  7.34$
|281>   Q  0.6645  9.17$  6.38$  6.81$
|282>   Q  -1.3290  9.15$  5.74$  7.37$
|283>   Q  0.6645  15.51$  11.41$  19.48$
|284>   Q  0.6645  15.45$  11.05$  20.93$
|285>   Q  -1.3290  15.18$  11.03$  20.11$
|286>   Q  0.6645  12.9$  20.49$  9.56$
|287>   Q  0.6645  12.63$  19.18$  10.35$
|288>   Q  -1.3290  12.53$  19.99$  10.14$
|289>   Q  0.6645  0.51$  8.15$  6.56$
|290>   Q  0.6645  1.86$  7.4$  6.99$
|291>   Q  -1.3290  1.24$  7.68$  6.43$
|292>   Q  0.6645  4.05$  16.67$  5.59$
|293>   Q  0.6645  4.85$  17.14$  4.31$
|294>   Q  -1.3290  4.29$  17.26$  4.99$
|295>   Q  0.6645  8.77$  15.74$  19.01$
|296>   Q  0.6645  8.16$  16.9$  19.67$
|297>   Q  -1.3290  8.79$  16.43$  19.47$
|298>   Q  0.6645  17.8$  7.19$  6.41$
|299>   Q  0.6645  19.11$  6.88$  5.65$
|300>   Q  -1.3290  18.35$  7.23$  5.77$
|301>   Q  0.6645  6.95$  4.1$  19.12$
|302>   Q  0.6645  8.1$  4.96$  18.43$
|303>   Q  -1.3290  7.52$  4.77$  19.02$
|304>   Q  0.6645  19.35$  11$  8.23$
|305>   Q  0.6645  20.29$  9.87$  8.35$
|306>   Q  -1.3290  19.87$  10.52$  8.67$
|307>   Q  0.6645  19.91$  15.4$  8.3$
|308>   Q  0.6645  20.45$  16.32$  7.11$
|309>   Q  -1.3290  19.89$  16.08$  7.73$
|310>   Q  0.6645  20.67$  11.87$  15.42$
|311>   Q  0.6645  20.89$  11.08$  14.16$
|312>   Q  -1.3290  20.47$  11.3$  14.85$
|313>   Q  0.6645  9.65$  5.64$  2.3$
|314>   Q  0.6645  8.49$  6.64$  2.21$
|315>   Q  -1.3290  8.96$  6.07$  2.58$
|316>   Q  0.6645  13.28$  6.66$  11.34$
|317>   Q  0.6645  14$  5.66$  12.05$
|318>   Q  -1.3290  13.95$  6.36$  11.64$
|319>   Q  0.6645  6.5$  9.98$  14.26$
|320>   Q  0.6645  7.75$  9.81$  15.13$
|321>   Q  -1.3290  7.3$  10.13$  14.47$
|322>   Q  0.6645  9.65$  1.16$  8.55$
|323>   Q  0.6645  9.26$  -0.07$  7.55$
|324>   Q  -1.3290  9.53$  0.73$  7.79$
|325>   Q  0.6645  10.05$  17.46$  9.65$
|326>   Q  0.6645  9.68$  18.95$  10.01$
|327>   Q  -1.3290  9.68$  18.22$  9.54$
|328>   Q  0.6645  16.34$  13.22$  8.68$
|329>   Q  0.6645  17.37$  12.95$  9.75$
|330>   Q  -1.3290  16.87$  12.77$  9.11$
|331>   Q  0.6645  5.77$  3.22$  11.09$
|332>   Q  0.6645  5.63$  3.62$  12.62$
|333>   Q  -1.3290  5.65$  3.76$  11.76$
|334>   Q  0.6645  0.43$  13.68$  7.61$
|335>   Q  0.6645  1.4$  14.64$  6.74$
|336>   Q  -1.3290  0.67$  14.45$  7.2$
|337>   Q  0.6645  5.73$  16.99$  14$
|338>   Q  0.6645  7.24$  16.75$  13.6$
|339>   Q  -1.3290  6.54$  16.69$  14.1$
|340>   Q  0.6645  4.66$  7.62$  1.53$
|341>   Q  0.6645  4.49$  8.08$  2.87$
|342>   Q  -1.3290  4.75$  8.15$  2.11$
|343>   Q  0.6645  17.45$  14.69$  3.85$
|344>   Q  0.6645  17.02$  13.61$  4.95$
|345>   Q  -1.3290  17.56$  14$  4.36$
|346>   Q  0.6645  11.34$  3.75$  1.94$
|347>   Q  0.6645  10.02$  3.45$  1.15$
|348>   Q  -1.3290  10.63$  3.93$  1.54$
|349>   Q  0.6645  19.98$  12.84$  17.49$
|350>   Q  0.6645  19.94$  12.44$  19.03$
|351>   Q  -1.3290  19.67$  12.81$  18.3$
|352>   Q  0.6645  11.93$  7.27$  3.08$
|353>   Q  0.6645  12.06$  7.91$  1.54$
|354>   Q  -1.3290  11.85$  7.86$  2.42$
|355>   Q  0.6645  5.82$  7.33$  14.49$
|356>   Q  0.6645  6.88$  6.72$  13.73$
|357>   Q  -1.3290  6.49$  6.87$  14.46$
|358>   Q  0.6645  10.01$  14.45$  3.37$
|359>   Q  0.6645  9.83$  15.14$  4.69$
|360>   Q  -1.3290  9.75$  15.06$  3.87$
|361>   Q  0.6645  11.74$  3.8$  19.66$
|362>   Q  0.6645  11.22$  4.31$  18.23$
|363>   Q  -1.3290  11.16$  4.06$  19.05$
|364>   Q  0.6645  16.01$  2.29$  13.89$
|365>   Q  0.6645  15.24$  3.59$  13.91$
|366>   Q  -1.3290  15.87$  3.08$  14.12$
|367>   Q  0.6645  4.38$  5.22$  15.63$
|368>   Q  0.6645  5.73$  5.75$  16.03$
|369>   Q  -1.3290  5.1$  5.17$  16.05$
|370>   Q  0.6645  2.25$  9.2$  5.82$
|371>   Q  0.6645  2.75$  10.51$  5$
|372>   Q  -1.3290  2.4$  10.06$  5.67$
|373>   Q  0.6645  16.84$  21.53$  16.8$
|374>   Q  0.6645  16.49$  20.14$  16.3$
|375>   Q  -1.3290  16.4$  20.97$  16.33$
|376>   Q  0.6645  9.45$  20.63$  11.78$
|377>   Q  0.6645  10.73$  20.77$  10.97$
|378>   Q  -1.3290  9.91$  20.79$  11.09$
|379>   Q  0.6645  10.04$  19.01$  5.62$
|380>   Q  0.6645  9.99$  18.33$  4.21$
|381>   Q  -1.3290  10.41$  18.71$  4.89$
|382>   Q  0.6645  2.68$  7.55$  12.43$
|383>   Q  0.6645  3.27$  6.5$  11.47$
|384>   Q  -1.3290  3.28$  7$  12.12$
|385>   Q  0.6645  0.91$  11.83$  13.27$
|386>   Q  0.6645  0.36$  11.84$  11.8$
|387>   Q  -1.3290  0.32$  11.84$  12.67$
|388>   Q  0.6645  4.07$  13.54$  13$
|389>   Q  0.6645  2.72$  14.11$  12.64$
|390>   Q  -1.3290  3.47$  13.77$  12.47$
|391>   Q  0.6645  4$  17.56$  12.38$
|392>   Q  0.6645  3.53$  18.63$  13.35$
|393>   Q  -1.3290  3.93$  17.93$  13.15$
|394>   Q  0.6645  18.1$  11.44$  5.95$
|395>   Q  0.6645  17.72$  12.16$  7.25$
|396>   Q  -1.3290  18.26$  11.85$  6.68$
|397>   Q  0.6645  8.77$  2.28$  15.46$
|398>   Q  0.6645  8.66$  1.18$  16.49$
|399>   Q  -1.3290  8.9$  1.5$  15.74$
|400>   Q  0.6645  8.2$  1.69$  10.1$
|401>   Q  0.6645  9.33$  0.85$  10.58$
|402>   Q  -1.3290  9$  1.54$  10.27$
|403>   Q  0.6645  14.3$  10.26$  6.31$
|404>   Q  0.6645  15.79$  10.13$  5.68$
|405>   Q  -1.3290  14.9$  9.98$  5.73$
|406>   Q  0.6645  19.61$  17.23$  14.27$
|407>   Q  0.6645  19.78$  16.53$  15.66$
|408>   Q  -1.3290  19.92$  17.14$  15.04$
|409>   Q  0.6645  10.74$  11.59$  3.56$
|410>   Q  0.6645  11.07$  10.34$  2.78$
|411>   Q  -1.3290  11.02$  10.83$  3.47$
|412>   Q  0.6645  10.72$  1.45$  15.14$
|413>   Q  0.6645  11.97$  1.52$  14.22$
|414>   Q  -1.3290  11.56$  1.58$  14.96$
|415>   Q  0.6645  13.33$  3.72$  13.11$
|416>   Q  0.6645  13.14$  4.58$  14.34$
|417>   Q  -1.3290  13.43$  4.4$  13.59$
|418>   Q  0.6645  2.67$  6.47$  15.25$
|419>   Q  0.6645  3.24$  6.15$  13.81$
|420>   Q  -1.3290  3.05$  6.02$  14.65$
|421>   Q  0.6645  17.15$  6.88$  12.77$
|422>   Q  0.6645  15.97$  6.71$  11.68$
|423>   Q  -1.3290  16.79$  6.75$  11.95$
|424>   Q  0.6645  17.51$  8.19$  14.86$
|425>   Q  0.6645  17.15$  6.72$  15.12$
|426>   Q  -1.3290  17.49$  7.36$  14.72$
|427>   Q  0.6645  19.11$  10.96$  19.65$
|428>   Q  0.6645  20.55$  10.69$  20.29$
|429>   Q  -1.3290  19.72$  11.04$  20.25$
|430>   Q  0.6645  18.8$  9.31$  10.16$
|431>   Q  0.6645  17.75$  8.15$  10.79$
|432>   Q  -1.3290  18.35$  8.53$  10.23$
|433>   Q  0.6645  8.95$  2.44$  7.04$
|434>   Q  0.6645  8.88$  3.04$  5.72$
|435>   Q  -1.3290  8.71$  3.01$  6.51$
|436>   Q  0.6645  17.17$  3.22$  10.36$
|437>   Q  0.6645  17.06$  3.46$  8.87$
|438>   Q  -1.3290  17.05$  2.95$  9.59$
|439>   Q  0.6645  8.19$  16.3$  6.17$
|440>   Q  0.6645  6.99$  15.35$  5.76$
|441>   Q  -1.3290  7.4$  15.95$  6.2$
|442>   Q  0.6645  3.45$  3.81$  11.8$
|443>   Q  0.6645  2.17$  3.69$  12.72$
|444>   Q  -1.3290  2.62$  3.71$  12$
|445>   Q  0.6645  20.72$  9.97$  16.03$
|446>   Q  0.6645  21.52$  8.64$  16.42$
|447>   Q  -1.3290  21.07$  9.36$  16.57$
|448>   Q  0.6645  1.68$  9.65$  12.27$
|449>   Q  0.6645  0.41$  8.83$  12.19$
|450>   Q  -1.3290  1.19$  9.05$  12.53$
|451>   Q  0.6645  3.67$  14.22$  6.39$
|452>   Q  0.6645  3.06$  14.82$  5.15$
|453>   Q  -1.3290  3.24$  14.81$  5.98$
|454>   Q  0.6645  13.37$  19.91$  14.82$
|455>   Q  0.6645  13.63$  19.42$  13.32$
|456>   Q  -1.3290  13.24$  19.46$  14.11$
|457>   Q  0.6645  7.87$  8.09$  0.99$
|458>   Q  0.6645  8.71$  7.08$  0.2$
|459>   Q  -1.3290  8.03$  7.37$  0.58$
|460>   Q  0.6645  13.97$  16.45$  4.49$
|461>   Q  0.6645  13.47$  16.4$  3.05$
|462>   Q  -1.3290  13.98$  16.19$  3.68$
|463>   Q  0.6645  12.01$  13.27$  1.42$
|464>   Q  0.6645  10.73$  14$  1.14$
|465>   Q  -1.3290  11.17$  13.41$  1.52$
|466>   Q  0.6645  9.15$  18.61$  16.51$
|467>   Q  0.6645  7.93$  17.92$  15.99$
|468>   Q  -1.3290  8.47$  18.56$  16.07$
|469>   Q  0.6645  6.29$  16.45$  16.03$
|470>   Q  0.6645  6.91$  15.96$  17.4$
|471>   Q  -1.3290  6.43$  16.44$  16.88$
|472>   Q  0.6645  12.32$  5.76$  15.7$
|473>   Q  0.6645  11.37$  6.43$  14.74$
|474>   Q  -1.3290  12.02$  6.4$  15.26$
|475>   Q  0.6645  11.87$  4.92$  5.9$
|476>   Q  0.6645  10.92$  4.83$  7.16$
|477>   Q  -1.3290  11.63$  4.68$  6.68$
|478>   Q  0.6645  10.98$  9.9$  0.23$
|479>   Q  0.6645  10.65$  11.4$  0.69$
|480>   Q  -1.3290  10.54$  10.54$  0.67$
|481>   Q  0.6645  13.32$  6.09$  4.66$
|482>   Q  0.6645  13$  5.08$  3.56$
|483>   Q  -1.3290  12.82$  5.66$  4.14$
|484>   Q  0.6645  10.76$  9.86$  5.24$
|485>   Q  0.6645  11.33$  8.93$  6.43$
|486>   Q  -1.3290  10.72$  9.35$  5.95$
|487>   Q  0.6645  20.9$  13.81$  5.81$
|488>   Q  0.6645  19.57$  12.9$  5.81$
|489>   Q  -1.3290  20.44$  13.14$  5.63$
|490>   Q  0.6645  16.72$  13.48$  12.1$
|491>   Q  0.6645  18.31$  13.52$  12.13$
|492>   Q  -1.3290  17.51$  13.49$  11.77$
|493>   Q  0.6645  11.29$  16.74$  17.63$
|494>   Q  0.6645  11.99$  15.49$  18.26$
|495>   Q  -1.3290  11.9$  16.15$  17.73$
|496>   Q  0.6645  17.36$  15.2$  15.15$
|497>   Q  0.6645  18.62$  14.66$  14.61$
|498>   Q  -1.3290  18.16$  15$  15.23$
|499>   Q  0.6645  7.3$  13.86$  3.49$
|500>   Q  0.6645  7.68$  13.04$  4.84$
|501>   Q  -1.3290  7.18$  13.49$  4.27$
|502>   Q  0.6645  14.16$  6.84$  20.22$
|503>   Q  0.6645  12.85$  6.91$  19.41$
|504>   Q  -1.3290  13.44$  6.51$  19.86$
|505>   Q  0.6645  16.98$  8.84$  18.34$
|506>   Q  0.6645  17.11$  10.22$  18.15$
|507>   Q  -1.3290  17.4$  9.49$  18.36$
|508>   Q  0.6645  18.32$  16.77$  18.73$
|509>   Q  0.6645  18.62$  15.74$  17.69$
|510>   Q  -1.3290  18.8$  16.4$  18.14$
|511>   Q  0.6645  15.91$  16.95$  6.96$
|512>   Q  0.6645  17.49$  16.5$  6.86$
|513>   Q  -1.3290  16.77$  16.93$  6.68$
|514>   Q  0.6645  8.66$  6.97$  4.62$
|515>   Q  0.6645  9.4$  8.04$  5.57$
|516>   Q  -1.3290  8.83$  7.42$  5.33$
|517>   Q  0.6645  8.76$  9.92$  1.82$
|518>   Q  0.6645  7.44$  9.91$  2.77$
|519>   Q  -1.3290  7.98$  9.66$  2.11$
|520>   Q  0.6645  15.83$  10.42$  16.08$
|521>   Q  0.6645  14.87$  10.59$  17.14$
|522>   Q  -1.3290  15.38$  10.14$  16.68$
|523>   Q  0.6645  6.23$  14.56$  14.41$
|524>   Q  0.6645  6.8$  13.29$  13.63$
|525>   Q  -1.3290  6.2$  13.76$  14.09$
|526>   Q  0.6645  1.1$  6.61$  3.02$
|527>   Q  0.6645  1.94$  7.66$  3.75$
|528>   Q  -1.3290  1.48$  7.37$  3.12$
|529>   Q  0.6645  13.53$  17.11$  15.01$
|530>   Q  0.6645  13.26$  16.37$  16.29$
|531>   Q  -1.3290  13.74$  16.71$  15.71$
|532>   Q  0.6645  4.65$  13.66$  15.52$
|533>   Q  0.6645  4.12$  13.91$  16.91$
|534>   Q  -1.3290  4.03$  13.81$  16.11$
|535>   Q  0.6645  19.18$  18.12$  12.04$
|536>   Q  0.6645  18.87$  19.3$  12.78$
|537>   Q  -1.3290  18.79$  18.51$  12.63$
|538>   Q  0.6645  9.12$  9.42$  19.18$
|539>   Q  0.6645  8.46$  8.17$  19.61$
|540>   Q  -1.3290  9.1$  8.59$  19.33$
|541>   Q  0.6645  5.78$  4.86$  7$
|542>   Q  0.6645  4.66$  5.75$  6.68$
|543>   Q  -1.3290  5.35$  5.54$  7.09$
|544>   Q  0.6645  15.28$  2.79$  3.4$
|545>   Q  0.6645  14.19$  2.47$  4.6$
|546>   Q  -1.3290  14.98$  2.71$  4.25$
|547>   Q  0.6645  8.45$  6.65$  10.84$
|548>   Q  0.6645  8.98$  6$  9.57$
|549>   Q  -1.3290  8.98$  6.18$  10.4$
|550>   Q  0.6645  2.85$  10.84$  10.52$
|551>   Q  0.6645  3.02$  12.02$  11.58$
|552>   Q  -1.3290  2.67$  11.31$  11.21$
|553>   Q  0.6645  17.04$  16.63$  10.89$
|554>   Q  0.6645  17.59$  15.31$  10.47$
|555>   Q  -1.3290  17.55$  16.13$  10.48$
|556>   Q  0.6645  7.65$  17.65$  9.01$
|557>   Q  0.6645  7.13$  16.56$  8.02$
|558>   Q  -1.3290  7.17$  17.01$  8.78$
|559>   Q  0.6645  3.98$  6.6$  4.58$
|560>   Q  0.6645  4.69$  7.79$  5.02$
|561>   Q  -1.3290  4.13$  7.4$  4.58$
|562>   Q  0.6645  15.09$  6.36$  5.52$
|563>   Q  0.6645  14.96$  7.85$  5.65$
|564>   Q  -1.3290  14.67$  7.09$  5.6$
|565>   Q  0.6645  13.18$  4.05$  17.09$
|566>   Q  0.6645  12.27$  3.24$  15.96$
|567>   Q  -1.3290  12.64$  3.93$  16.39$
|568>   Q  0.6645  2.59$  12.58$  15.57$
|569>   Q  0.6645  2.16$  11.15$  15.37$
|570>   Q  -1.3290  2.03$  11.99$  15.36$
|571>   Q  0.6645  20.94$  11.07$  6.43$
|572>   Q  0.6645  22.39$  10.52$  6.57$
|573>   Q  -1.3290  21.54$  10.5$  6.63$
|574>   Q  0.6645  17.37$  16.86$  3.13$
|575>   Q  0.6645  16.15$  15.98$  3$
|576>   Q  -1.3290  16.96$  16.17$  2.85$
|577>   Q  0.6645  18.14$  10.4$  3.92$
|578>   Q  0.6645  17.78$  9.29$  4.87$
|579>   Q  -1.3290  17.7$  10.05$  4.52$
|580>   Q  0.6645  11.22$  15.26$  20.88$
|581>   Q  0.6645  12.59$  14.71$  20.7$
|582>   Q  -1.3290  11.79$  14.78$  20.53$
|583>   Q  0.6645  8.36$  8.49$  16.73$
|584>   Q  0.6645  7.82$  7.69$  15.61$
|585>   Q  -1.3290  8.41$  8.15$  15.99$
|586>   Q  0.6645  7.33$  3.45$  3.84$
|587>   Q  0.6645  8.53$  4.32$  3.62$
|588>   Q  -1.3290  8.16$  3.64$  3.88$
|589>   Q  0.6645  15.38$  20.88$  7.97$
|590>   Q  0.6645  16.3$  19.61$  7.76$
|591>   Q  -1.3290  15.88$  20.35$  7.51$
|592>   Q  0.6645  9.57$  3.25$  13.11$
|593>   Q  0.6645  9.61$  2.8$  11.72$
|594>   Q  -1.3290  9.96$  3.07$  12.43$
|595>   Q  0.6645  19.85$  8.06$  17.23$
|596>   Q  0.6645  18.69$  8.32$  18.14$
|597>   Q  -1.3290  19.27$  7.83$  17.8$
|598>   Q  0.6645  20.34$  13.37$  13.21$
|599>   Q  0.6645  19.99$  14.81$  12.77$
|600>   Q  -1.3290  19.87$  14.04$  13.13$
|601>   Q  0.6645  15.65$  17.8$  18.23$
|602>   Q  0.6645  14.84$  18.06$  17.01$
|603>   Q  -1.3290  15.23$  18.31$  17.71$
|604>   Q  0.6645  9.77$  18.1$  18.61$
|605>   Q  0.6645  10.79$  19.28$  18.16$
|606>   Q  -1.3290  10.34$  18.55$  18.09$
|607>   Q  0.6645  7.72$  15.55$  9.87$
|608>   Q  0.6645  8.1$  14.59$  11.1$
|609>   Q  -1.3290  7.97$  14.84$  10.28$
|610>   Q  0.6645  17.36$  4.93$  11.99$
|611>   Q  0.6645  17.01$  3.69$  12.85$
|612>   Q  -1.3290  17.36$  4.12$  12.19$
|613>   Q  0.6645  7.48$  14.23$  19.19$
|614>   Q  0.6645  8.25$  13.72$  17.95$
|615>   Q  -1.3290  7.89$  14.3$  18.46$
|616>   Q  0.6645  12.7$  9.82$  18.37$
|617>   Q  0.6645  13.41$  10.88$  19.2$
|618>   Q  -1.3290  12.81$  10.6$  18.67$
|619>   Q  0.6645  20.7$  17.27$  11.23$
|620>   Q  0.6645  19.49$  16.36$  10.95$
|621>   Q  -1.3290  20.18$  16.62$  11.35$
|622>   Q  0.6645  3.21$  4.33$  5.11$
|623>   Q  0.6645  3.5$  4.77$  3.62$
|624>   Q  -1.3290  3.68$  4.64$  4.46$
|625>   Q  0.6645  12$  19.21$  7.14$
|626>   Q  0.6645  11.61$  18.6$  8.49$
|627>   Q  -1.3290  11.88$  18.59$  7.69$
|628>   Q  0.6645  5.65$  17.58$  9.9$
|629>   Q  0.6645  4.39$  18.46$  9.82$
|630>   Q  -1.3290  4.93$  17.89$  10.18$
|631>   Q  0.6645  21.43$  14.02$  16.99$
|632>   Q  0.6645  22.28$  12.82$  16.23$
|633>   Q  -1.3290  21.6$  13.37$  16.41$
|634>   Q  0.6645  11.02$  18.76$  13.56$
|635>   Q  0.6645  9.59$  19.06$  14.1$
|636>   Q  -1.3290  10.19$  18.68$  13.62$
|637>   Q  0.6645  7.76$  19.56$  6.72$
|638>   Q  0.6645  8.73$  18.98$  7.78$
|639>   Q  -1.3290  8.5$  19.51$  7.16$
|640>   Q  0.6645  10.88$  17.21$  6.32$
|641>   Q  0.6645  10.26$  16.54$  7.61$
|642>   Q  -1.3290  10.41$  16.65$  6.77$
|643>   Q  0.6645  7.52$  3.72$  14.3$
|644>   Q  0.6645  8.59$  4.72$  14$
|645>   Q  -1.3290  8.3$  4.06$  14.4$
|646>   Q  0.6645  6.89$  2.58$  6.69$
|647>   Q  0.6645  5.55$  1.73$  6.55$
|648>   Q  -1.3290  6.1$  2.29$  6.91$
|649>   Q  0.6645  6.23$  2.04$  8.93$
|650>   Q  0.6645  5.8$  1.04$  10.1$
|651>   Q  -1.3290  6.14$  1.74$  9.74$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.650000   12.040000   11.120000
  H     12.430000   12.600000   10.180000
  H     13.490000   11.430000   10.850000
  C     11.480000   11.140000   11.610000
  H     11.670000   10.880000   12.630000
  H     10.620000   11.760000   11.410000
  C     11.370000    9.880000   10.850000
  H     11.050000    9.110000   11.640000
  H     12.370000    9.520000   10.520000
  C     10.320000    9.830000    9.760000
  H     10.330000    8.840000    9.260000
  H     10.600000   10.590000    8.970000
  O      9.020000   10.030000   10.260000
  H      8.360000    9.860000    9.540000
  O     13.020000   13.010000   12.080000
  H     13.450000   12.620000   12.870000
  O     12.240000   15.470000   12.480000
  H     12.720000   14.670000   12.110000
  H     11.710000   15.710000   11.720000
  O      7.070000   10.070000    8.430000
  H      7.000000    9.640000    7.570000
  H      7.190000   11.020000    8.440000
  O     15.960000   10.110000   12.570000
  H     15.540000    9.280000   12.840000
  H     15.790000   10.230000   11.570000
  O     10.190000   13.880000   14.110000
  H     10.040000   13.250000   13.330000
  H     10.860000   14.490000   13.780000
  O     14.880000   12.360000   14.150000
  H     15.220000   11.520000   13.780000
  H     14.260000   12.160000   14.880000
  O      8.870000    8.610000   12.600000
  H      8.850000    9.190000   11.800000
  H      8.360000    9.160000   13.180000
  O     13.530000   17.770000   11.600000
  H     14.460000   17.880000   11.760000
  H     13.350000   16.860000   11.860000
  O      8.680000   15.910000   12.870000
  H      9.320000   16.580000   12.900000
  H      8.860000   15.370000   13.670000
  O      6.580000    8.870000    5.990000
  H      7.310000    8.310000    5.700000
  H      6.440000    9.530000    5.260000
  O     10.610000   15.900000    9.770000
  H      9.900000   15.230000    9.960000
  H     11.230000   15.360000    9.270000
  O     13.450000   10.620000    7.680000
  H     13.150000    9.670000    7.990000
  H     12.630000   11.060000    7.700000
  O     12.190000   11.850000   15.790000
  H     11.830000   10.990000   15.720000
  H     11.570000   12.430000   15.290000
  O     11.880000    6.780000    9.850000
  H     10.980000    6.600000   10.080000
  H     12.190000    5.900000    9.940000
  O      9.450000   13.040000   16.610000
  H     10.150000   12.900000   17.260000
  H      9.790000   13.490000   15.840000
  O     15.310000   10.490000    9.640000
  H     14.650000   10.690000    9.030000
  H     16.030000   11.110000    9.410000
  O     12.300000   14.880000    8.220000
  H     12.120000   15.600000    7.580000
  H     12.110000   14.010000    7.810000
  O      8.710000   11.650000    5.670000
  H      8.470000   11.960000    6.600000
  H      8.800000   10.720000    5.680000
  O     12.690000    7.950000    7.600000
  H     12.390000    7.290000    8.250000
  H     13.170000    7.390000    7.000000
  O     14.720000    8.500000   14.380000
  H     14.730000    8.730000   15.320000
  H     14.110000    7.730000   14.230000
  O      7.730000   12.850000    7.950000
  H      7.930000   13.430000    8.670000
  H      6.870000   13.190000    7.690000
  O      5.420000    7.690000    9.360000
  H      5.740000    7.050000    8.720000
  H      5.930000    8.490000    9.300000
  O     17.580000   10.160000   14.790000
  H     18.420000   10.720000   14.840000
  H     17.410000   10.000000   13.850000
  O      8.030000   12.360000   12.710000
  H      8.270000   11.730000   12.060000
  H      7.990000   11.770000   13.520000
  O     15.760000   15.030000   14.500000
  H     15.160000   15.670000   14.870000
  H     15.440000   14.170000   14.580000
  O     11.230000    9.340000   15.100000
  H     11.890000    8.650000   15.120000
  H     10.340000    9.000000   15.170000
  Q     15.960000    8.810000    8.780000
  Q     17.300000    8.200000    8.820000
  Q     16.520000    8.270000    8.520000
  Q     11.300000   12.040000   18.860000
  Q     11.040000   13.270000   19.630000
  Q     10.790000   12.620000   19.160000
  Q      1.930000    8.940000   14.980000
  Q      2.840000    9.010000   16.280000
  Q      2.570000    9.250000   15.480000
  Q      6.070000   19.100000   12.940000
  Q      7.110000   20.150000   13.490000
  Q      6.450000   19.860000   12.990000
  Q     13.190000   14.330000    4.320000
  Q     13.160000   13.080000    3.570000
  Q     13.080000   13.520000    4.270000
  Q      3.130000   10.650000    7.660000
  Q      2.240000   11.270000    8.530000
  Q      3.010000   10.990000    8.340000
  Q      5.650000    1.960000   14.370000
  Q      5.630000    3.360000   15.140000
  Q      5.680000    2.800000   14.460000
  Q     16.730000   16.250000   20.250000
  Q     15.850000   17.540000   20.380000
  Q     16.410000   17.010000   20.030000
  Q     16.800000   14.550000   18.730000
  Q     17.050000   14.350000   17.170000
  Q     16.730000   14.700000   17.880000
  Q      0.240000   14.330000   11.940000
  Q     -0.040000   15.080000   10.820000
  Q      0.200000   14.400000   11.140000
  Q     16.300000   12.510000   17.470000
  Q     17.790000   12.330000   17.930000
  Q     16.950000   12.110000   17.860000
  Q      6.170000   11.950000    4.300000
  Q      5.160000   10.980000    3.840000
  Q      5.930000   11.200000    3.990000
  Q      5.950000    7.090000   11.100000
  Q      6.280000    5.760000   11.510000
  Q      6.340000    6.570000   11.560000
  Q     17.230000   13.940000   21.290000
  Q     18.400000   14.590000   20.550000
  Q     17.590000   14.360000   20.660000
  Q      9.210000   10.920000   21.370000
  Q      9.450000   11.720000   19.990000
  Q      9.020000   11.270000   20.600000
  Q     13.710000   18.400000   18.810000
  Q     12.240000   18.030000   18.760000
  Q     12.930000   18.430000   19.080000
  Q      4.580000   15.630000    9.410000
  Q      3.630000   14.640000   10.260000
  Q      3.970000   15.020000    9.560000
  Q      4.610000   13.870000    8.370000
  Q      4.430000   12.360000    8.160000
  Q      4.750000   13.120000    7.980000
  Q      2.650000   16.030000    8.640000
  Q      1.300000   16.140000    8.030000
  Q      1.950000   16.480000    8.430000
  Q     15.900000   15.620000    9.500000
  Q     14.520000   15.010000    9.080000
  Q     15.330000   15.230000    8.960000
  Q     10.730000   12.140000    6.310000
  Q     12.000000   12.880000    6.080000
  Q     11.410000   12.550000    6.580000
  Q     15.130000   19.830000    5.810000
  Q     14.080000   19.960000    4.670000
  Q     14.780000   19.690000    5.040000
  Q     14.760000   12.370000    2.010000
  Q     13.760000   11.360000    2.330000
  Q     13.990000   12.120000    2.130000
  Q     14.260000    4.670000    9.040000
  Q     12.980000    4.490000    8.140000
  Q     13.440000    4.450000    8.860000
  Q     16.700000    5.440000    5.200000
  Q     15.690000    4.300000    5.090000
  Q     16.090000    4.970000    5.450000
  Q      3.080000   11.260000    2.720000
  Q      3.100000   12.490000    3.570000
  Q      3.240000   11.670000    3.420000
  Q      7.520000   10.820000   17.770000
  Q      8.740000   11.180000   16.950000
  Q      8.220000   10.680000   17.330000
  Q     17.580000    4.810000   16.340000
  Q     16.390000    4.530000   15.450000
  Q     16.800000    4.930000   16.050000
  Q      9.240000   16.700000    3.090000
  Q      8.750000   17.810000    2.190000
  Q      9.260000   17.470000    2.760000
  Q     13.810000    8.910000    2.840000
  Q     14.810000    9.740000    3.590000
  Q     14.500000    9.370000    2.910000
  Q     -0.050000    6.240000    8.700000
  Q      0.130000    5.470000   10.000000
  Q      0.270000    6.090000    9.450000
  Q      9.360000    6.520000   16.950000
  Q      8.700000    5.280000   16.240000
  Q      9.040000    5.740000   16.870000
  Q     15.190000    9.090000   20.360000
  Q     15.720000    8.170000   21.480000
  Q     15.210000    8.400000   20.850000
  Q     17.540000   18.720000    9.840000
  Q     17.800000   20.180000    9.710000
  Q     17.300000   19.480000    9.830000
  Q      0.820000   12.920000    9.580000
  Q     -0.320000   11.950000    8.910000
  Q      0.450000   12.390000    8.980000
  Q     15.190000   13.920000    6.930000
  Q     14.920000   12.880000    5.800000
  Q     15.390000   13.390000    6.280000
  Q     15.480000    4.920000   17.410000
  Q     14.470000    5.440000   18.400000
  Q     14.890000    4.840000   18.010000
  Q      7.950000   14.700000    1.560000
  Q      6.470000   14.250000    1.550000
  Q      7.160000   14.730000    1.820000
  Q     13.810000    2.580000    9.590000
  Q     15.190000    1.840000    9.880000
  Q     14.350000    1.960000    9.890000
  Q     11.770000    2.740000    5.250000
  Q     11.200000    1.600000    4.310000
  Q     11.810000    2.080000    4.720000
  Q     14.480000   13.680000   17.940000
  Q     13.400000   12.590000   17.350000
  Q     14.180000   12.960000   17.530000
  Q     15.810000    5.390000    7.660000
  Q     16.160000    6.420000    8.770000
  Q     16.000000    5.630000    8.440000
  Q     16.940000   17.800000   12.810000
  Q     16.050000   16.440000   13.120000
  Q     16.360000   17.070000   12.640000
  Q     14.320000   20.380000   11.160000
  Q     15.800000   19.870000   11.230000
  Q     15.080000   20.220000   11.520000
  Q      9.930000    5.980000   12.590000
  Q      9.280000    7.090000   13.180000
  Q      9.530000    6.310000   13.190000
  Q     20.090000    7.960000   11.090000
  Q     21.440000    7.420000   10.780000
  Q     20.880000    7.770000   11.280000
  Q     14.360000   17.960000    5.670000
  Q     13.300000   17.650000    6.710000
  Q     13.860000   17.460000    6.120000
  Q     11.860000    8.290000   17.130000
  Q     11.040000    7.980000   18.440000
  Q     11.740000    8.150000   17.990000
  Q      2.100000    6.720000    8.750000
  Q      3.640000    7.280000    8.640000
  Q      2.850000    6.940000    8.400000
  Q      4.210000    9.330000   14.240000
  Q      4.690000    8.330000   13.060000
  Q      4.760000    8.900000   13.720000
  Q     17.880000    5.380000    3.250000
  Q     17.670000    6.890000    3.750000
  Q     17.470000    6.160000    3.290000
  Q     18.910000   18.620000   15.910000
  Q     18.220000   18.580000   17.210000
  Q     18.450000   18.940000   16.500000
  Q     13.480000    1.940000   11.690000
  Q     12.070000    2.550000   12.160000
  Q     12.890000    2.290000   12.240000
  Q     19.520000    7.420000   14.420000
  Q     20.500000    7.120000   13.270000
  Q     20.280000    7.240000   14.080000
  Q      8.730000    5.030000    7.340000
  Q      9.170000    6.380000    6.810000
  Q      9.150000    5.740000    7.370000
  Q     15.510000   11.410000   19.480000
  Q     15.450000   11.050000   20.930000
  Q     15.180000   11.030000   20.110000
  Q     12.900000   20.490000    9.560000
  Q     12.630000   19.180000   10.350000
  Q     12.530000   19.990000   10.140000
  Q      0.510000    8.150000    6.560000
  Q      1.860000    7.400000    6.990000
  Q      1.240000    7.680000    6.430000
  Q      4.050000   16.670000    5.590000
  Q      4.850000   17.140000    4.310000
  Q      4.290000   17.260000    4.990000
  Q      8.770000   15.740000   19.010000
  Q      8.160000   16.900000   19.670000
  Q      8.790000   16.430000   19.470000
  Q     17.800000    7.190000    6.410000
  Q     19.110000    6.880000    5.650000
  Q     18.350000    7.230000    5.770000
  Q      6.950000    4.100000   19.120000
  Q      8.100000    4.960000   18.430000
  Q      7.520000    4.770000   19.020000
  Q     19.350000   11.000000    8.230000
  Q     20.290000    9.870000    8.350000
  Q     19.870000   10.520000    8.670000
  Q     19.910000   15.400000    8.300000
  Q     20.450000   16.320000    7.110000
  Q     19.890000   16.080000    7.730000
  Q     20.670000   11.870000   15.420000
  Q     20.890000   11.080000   14.160000
  Q     20.470000   11.300000   14.850000
  Q      9.650000    5.640000    2.300000
  Q      8.490000    6.640000    2.210000
  Q      8.960000    6.070000    2.580000
  Q     13.280000    6.660000   11.340000
  Q     14.000000    5.660000   12.050000
  Q     13.950000    6.360000   11.640000
  Q      6.500000    9.980000   14.260000
  Q      7.750000    9.810000   15.130000
  Q      7.300000   10.130000   14.470000
  Q      9.650000    1.160000    8.550000
  Q      9.260000   -0.070000    7.550000
  Q      9.530000    0.730000    7.790000
  Q     10.050000   17.460000    9.650000
  Q      9.680000   18.950000   10.010000
  Q      9.680000   18.220000    9.540000
  Q     16.340000   13.220000    8.680000
  Q     17.370000   12.950000    9.750000
  Q     16.870000   12.770000    9.110000
  Q      5.770000    3.220000   11.090000
  Q      5.630000    3.620000   12.620000
  Q      5.650000    3.760000   11.760000
  Q      0.430000   13.680000    7.610000
  Q      1.400000   14.640000    6.740000
  Q      0.670000   14.450000    7.200000
  Q      5.730000   16.990000   14.000000
  Q      7.240000   16.750000   13.600000
  Q      6.540000   16.690000   14.100000
  Q      4.660000    7.620000    1.530000
  Q      4.490000    8.080000    2.870000
  Q      4.750000    8.150000    2.110000
  Q     17.450000   14.690000    3.850000
  Q     17.020000   13.610000    4.950000
  Q     17.560000   14.000000    4.360000
  Q     11.340000    3.750000    1.940000
  Q     10.020000    3.450000    1.150000
  Q     10.630000    3.930000    1.540000
  Q     19.980000   12.840000   17.490000
  Q     19.940000   12.440000   19.030000
  Q     19.670000   12.810000   18.300000
  Q     11.930000    7.270000    3.080000
  Q     12.060000    7.910000    1.540000
  Q     11.850000    7.860000    2.420000
  Q      5.820000    7.330000   14.490000
  Q      6.880000    6.720000   13.730000
  Q      6.490000    6.870000   14.460000
  Q     10.010000   14.450000    3.370000
  Q      9.830000   15.140000    4.690000
  Q      9.750000   15.060000    3.870000
  Q     11.740000    3.800000   19.660000
  Q     11.220000    4.310000   18.230000
  Q     11.160000    4.060000   19.050000
  Q     16.010000    2.290000   13.890000
  Q     15.240000    3.590000   13.910000
  Q     15.870000    3.080000   14.120000
  Q      4.380000    5.220000   15.630000
  Q      5.730000    5.750000   16.030000
  Q      5.100000    5.170000   16.050000
  Q      2.250000    9.200000    5.820000
  Q      2.750000   10.510000    5.000000
  Q      2.400000   10.060000    5.670000
  Q     16.840000   21.530000   16.800000
  Q     16.490000   20.140000   16.300000
  Q     16.400000   20.970000   16.330000
  Q      9.450000   20.630000   11.780000
  Q     10.730000   20.770000   10.970000
  Q      9.910000   20.790000   11.090000
  Q     10.040000   19.010000    5.620000
  Q      9.990000   18.330000    4.210000
  Q     10.410000   18.710000    4.890000
  Q      2.680000    7.550000   12.430000
  Q      3.270000    6.500000   11.470000
  Q      3.280000    7.000000   12.120000
  Q      0.910000   11.830000   13.270000
  Q      0.360000   11.840000   11.800000
  Q      0.320000   11.840000   12.670000
  Q      4.070000   13.540000   13.000000
  Q      2.720000   14.110000   12.640000
  Q      3.470000   13.770000   12.470000
  Q      4.000000   17.560000   12.380000
  Q      3.530000   18.630000   13.350000
  Q      3.930000   17.930000   13.150000
  Q     18.100000   11.440000    5.950000
  Q     17.720000   12.160000    7.250000
  Q     18.260000   11.850000    6.680000
  Q      8.770000    2.280000   15.460000
  Q      8.660000    1.180000   16.490000
  Q      8.900000    1.500000   15.740000
  Q      8.200000    1.690000   10.100000
  Q      9.330000    0.850000   10.580000
  Q      9.000000    1.540000   10.270000
  Q     14.300000   10.260000    6.310000
  Q     15.790000   10.130000    5.680000
  Q     14.900000    9.980000    5.730000
  Q     19.610000   17.230000   14.270000
  Q     19.780000   16.530000   15.660000
  Q     19.920000   17.140000   15.040000
  Q     10.740000   11.590000    3.560000
  Q     11.070000   10.340000    2.780000
  Q     11.020000   10.830000    3.470000
  Q     10.720000    1.450000   15.140000
  Q     11.970000    1.520000   14.220000
  Q     11.560000    1.580000   14.960000
  Q     13.330000    3.720000   13.110000
  Q     13.140000    4.580000   14.340000
  Q     13.430000    4.400000   13.590000
  Q      2.670000    6.470000   15.250000
  Q      3.240000    6.150000   13.810000
  Q      3.050000    6.020000   14.650000
  Q     17.150000    6.880000   12.770000
  Q     15.970000    6.710000   11.680000
  Q     16.790000    6.750000   11.950000
  Q     17.510000    8.190000   14.860000
  Q     17.150000    6.720000   15.120000
  Q     17.490000    7.360000   14.720000
  Q     19.110000   10.960000   19.650000
  Q     20.550000   10.690000   20.290000
  Q     19.720000   11.040000   20.250000
  Q     18.800000    9.310000   10.160000
  Q     17.750000    8.150000   10.790000
  Q     18.350000    8.530000   10.230000
  Q      8.950000    2.440000    7.040000
  Q      8.880000    3.040000    5.720000
  Q      8.710000    3.010000    6.510000
  Q     17.170000    3.220000   10.360000
  Q     17.060000    3.460000    8.870000
  Q     17.050000    2.950000    9.590000
  Q      8.190000   16.300000    6.170000
  Q      6.990000   15.350000    5.760000
  Q      7.400000   15.950000    6.200000
  Q      3.450000    3.810000   11.800000
  Q      2.170000    3.690000   12.720000
  Q      2.620000    3.710000   12.000000
  Q     20.720000    9.970000   16.030000
  Q     21.520000    8.640000   16.420000
  Q     21.070000    9.360000   16.570000
  Q      1.680000    9.650000   12.270000
  Q      0.410000    8.830000   12.190000
  Q      1.190000    9.050000   12.530000
  Q      3.670000   14.220000    6.390000
  Q      3.060000   14.820000    5.150000
  Q      3.240000   14.810000    5.980000
  Q     13.370000   19.910000   14.820000
  Q     13.630000   19.420000   13.320000
  Q     13.240000   19.460000   14.110000
  Q      7.870000    8.090000    0.990000
  Q      8.710000    7.080000    0.200000
  Q      8.030000    7.370000    0.580000
  Q     13.970000   16.450000    4.490000
  Q     13.470000   16.400000    3.050000
  Q     13.980000   16.190000    3.680000
  Q     12.010000   13.270000    1.420000
  Q     10.730000   14.000000    1.140000
  Q     11.170000   13.410000    1.520000
  Q      9.150000   18.610000   16.510000
  Q      7.930000   17.920000   15.990000
  Q      8.470000   18.560000   16.070000
  Q      6.290000   16.450000   16.030000
  Q      6.910000   15.960000   17.400000
  Q      6.430000   16.440000   16.880000
  Q     12.320000    5.760000   15.700000
  Q     11.370000    6.430000   14.740000
  Q     12.020000    6.400000   15.260000
  Q     11.870000    4.920000    5.900000
  Q     10.920000    4.830000    7.160000
  Q     11.630000    4.680000    6.680000
  Q     10.980000    9.900000    0.230000
  Q     10.650000   11.400000    0.690000
  Q     10.540000   10.540000    0.670000
  Q     13.320000    6.090000    4.660000
  Q     13.000000    5.080000    3.560000
  Q     12.820000    5.660000    4.140000
  Q     10.760000    9.860000    5.240000
  Q     11.330000    8.930000    6.430000
  Q     10.720000    9.350000    5.950000
  Q     20.900000   13.810000    5.810000
  Q     19.570000   12.900000    5.810000
  Q     20.440000   13.140000    5.630000
  Q     16.720000   13.480000   12.100000
  Q     18.310000   13.520000   12.130000
  Q     17.510000   13.490000   11.770000
  Q     11.290000   16.740000   17.630000
  Q     11.990000   15.490000   18.260000
  Q     11.900000   16.150000   17.730000
  Q     17.360000   15.200000   15.150000
  Q     18.620000   14.660000   14.610000
  Q     18.160000   15.000000   15.230000
  Q      7.300000   13.860000    3.490000
  Q      7.680000   13.040000    4.840000
  Q      7.180000   13.490000    4.270000
  Q     14.160000    6.840000   20.220000
  Q     12.850000    6.910000   19.410000
  Q     13.440000    6.510000   19.860000
  Q     16.980000    8.840000   18.340000
  Q     17.110000   10.220000   18.150000
  Q     17.400000    9.490000   18.360000
  Q     18.320000   16.770000   18.730000
  Q     18.620000   15.740000   17.690000
  Q     18.800000   16.400000   18.140000
  Q     15.910000   16.950000    6.960000
  Q     17.490000   16.500000    6.860000
  Q     16.770000   16.930000    6.680000
  Q      8.660000    6.970000    4.620000
  Q      9.400000    8.040000    5.570000
  Q      8.830000    7.420000    5.330000
  Q      8.760000    9.920000    1.820000
  Q      7.440000    9.910000    2.770000
  Q      7.980000    9.660000    2.110000
  Q     15.830000   10.420000   16.080000
  Q     14.870000   10.590000   17.140000
  Q     15.380000   10.140000   16.680000
  Q      6.230000   14.560000   14.410000
  Q      6.800000   13.290000   13.630000
  Q      6.200000   13.760000   14.090000
  Q      1.100000    6.610000    3.020000
  Q      1.940000    7.660000    3.750000
  Q      1.480000    7.370000    3.120000
  Q     13.530000   17.110000   15.010000
  Q     13.260000   16.370000   16.290000
  Q     13.740000   16.710000   15.710000
  Q      4.650000   13.660000   15.520000
  Q      4.120000   13.910000   16.910000
  Q      4.030000   13.810000   16.110000
  Q     19.180000   18.120000   12.040000
  Q     18.870000   19.300000   12.780000
  Q     18.790000   18.510000   12.630000
  Q      9.120000    9.420000   19.180000
  Q      8.460000    8.170000   19.610000
  Q      9.100000    8.590000   19.330000
  Q      5.780000    4.860000    7.000000
  Q      4.660000    5.750000    6.680000
  Q      5.350000    5.540000    7.090000
  Q     15.280000    2.790000    3.400000
  Q     14.190000    2.470000    4.600000
  Q     14.980000    2.710000    4.250000
  Q      8.450000    6.650000   10.840000
  Q      8.980000    6.000000    9.570000
  Q      8.980000    6.180000   10.400000
  Q      2.850000   10.840000   10.520000
  Q      3.020000   12.020000   11.580000
  Q      2.670000   11.310000   11.210000
  Q     17.040000   16.630000   10.890000
  Q     17.590000   15.310000   10.470000
  Q     17.550000   16.130000   10.480000
  Q      7.650000   17.650000    9.010000
  Q      7.130000   16.560000    8.020000
  Q      7.170000   17.010000    8.780000
  Q      3.980000    6.600000    4.580000
  Q      4.690000    7.790000    5.020000
  Q      4.130000    7.400000    4.580000
  Q     15.090000    6.360000    5.520000
  Q     14.960000    7.850000    5.650000
  Q     14.670000    7.090000    5.600000
  Q     13.180000    4.050000   17.090000
  Q     12.270000    3.240000   15.960000
  Q     12.640000    3.930000   16.390000
  Q      2.590000   12.580000   15.570000
  Q      2.160000   11.150000   15.370000
  Q      2.030000   11.990000   15.360000
  Q     20.940000   11.070000    6.430000
  Q     22.390000   10.520000    6.570000
  Q     21.540000   10.500000    6.630000
  Q     17.370000   16.860000    3.130000
  Q     16.150000   15.980000    3.000000
  Q     16.960000   16.170000    2.850000
  Q     18.140000   10.400000    3.920000
  Q     17.780000    9.290000    4.870000
  Q     17.700000   10.050000    4.520000
  Q     11.220000   15.260000   20.880000
  Q     12.590000   14.710000   20.700000
  Q     11.790000   14.780000   20.530000
  Q      8.360000    8.490000   16.730000
  Q      7.820000    7.690000   15.610000
  Q      8.410000    8.150000   15.990000
  Q      7.330000    3.450000    3.840000
  Q      8.530000    4.320000    3.620000
  Q      8.160000    3.640000    3.880000
  Q     15.380000   20.880000    7.970000
  Q     16.300000   19.610000    7.760000
  Q     15.880000   20.350000    7.510000
  Q      9.570000    3.250000   13.110000
  Q      9.610000    2.800000   11.720000
  Q      9.960000    3.070000   12.430000
  Q     19.850000    8.060000   17.230000
  Q     18.690000    8.320000   18.140000
  Q     19.270000    7.830000   17.800000
  Q     20.340000   13.370000   13.210000
  Q     19.990000   14.810000   12.770000
  Q     19.870000   14.040000   13.130000
  Q     15.650000   17.800000   18.230000
  Q     14.840000   18.060000   17.010000
  Q     15.230000   18.310000   17.710000
  Q      9.770000   18.100000   18.610000
  Q     10.790000   19.280000   18.160000
  Q     10.340000   18.550000   18.090000
  Q      7.720000   15.550000    9.870000
  Q      8.100000   14.590000   11.100000
  Q      7.970000   14.840000   10.280000
  Q     17.360000    4.930000   11.990000
  Q     17.010000    3.690000   12.850000
  Q     17.360000    4.120000   12.190000
  Q      7.480000   14.230000   19.190000
  Q      8.250000   13.720000   17.950000
  Q      7.890000   14.300000   18.460000
  Q     12.700000    9.820000   18.370000
  Q     13.410000   10.880000   19.200000
  Q     12.810000   10.600000   18.670000
  Q     20.700000   17.270000   11.230000
  Q     19.490000   16.360000   10.950000
  Q     20.180000   16.620000   11.350000
  Q      3.210000    4.330000    5.110000
  Q      3.500000    4.770000    3.620000
  Q      3.680000    4.640000    4.460000
  Q     12.000000   19.210000    7.140000
  Q     11.610000   18.600000    8.490000
  Q     11.880000   18.590000    7.690000
  Q      5.650000   17.580000    9.900000
  Q      4.390000   18.460000    9.820000
  Q      4.930000   17.890000   10.180000
  Q     21.430000   14.020000   16.990000
  Q     22.280000   12.820000   16.230000
  Q     21.600000   13.370000   16.410000
  Q     11.020000   18.760000   13.560000
  Q      9.590000   19.060000   14.100000
  Q     10.190000   18.680000   13.620000
  Q      7.760000   19.560000    6.720000
  Q      8.730000   18.980000    7.780000
  Q      8.500000   19.510000    7.160000
  Q     10.880000   17.210000    6.320000
  Q     10.260000   16.540000    7.610000
  Q     10.410000   16.650000    6.770000
  Q      7.520000    3.720000   14.300000
  Q      8.590000    4.720000   14.000000
  Q      8.300000    4.060000   14.400000
  Q      6.890000    2.580000    6.690000
  Q      5.550000    1.730000    6.550000
  Q      6.100000    2.290000    6.910000
  Q      6.230000    2.040000    8.930000
  Q      5.800000    1.040000   10.100000
  Q      6.140000    1.740000    9.740000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   23.905036   22.752303   21.013755
   1 H     1.0000    0     1.008   23.489296   23.810549   19.237412
   2 H     1.0000    0     1.008   25.492406   21.599570   20.503529
   3 C     6.0000    0    12.011   21.694056   21.051549   21.939720
   4 H     1.0000    0     1.008   22.053104   20.560220   23.867241
   5 H     1.0000    0     1.008   20.068892   22.223179   21.561775
   6 C     6.0000    0    12.011   21.486186   18.670494   20.503529
   7 H     1.0000    0     1.008   20.881474   17.215405   21.996412
   8 H     1.0000    0     1.008   23.375912   17.990193   19.879919
   9 C     6.0000    0    12.011   19.501974   18.576008   18.443727
  10 H     1.0000    0     1.008   19.520871   16.705179   17.498864
  11 H     1.0000    0     1.008   20.031097   20.012200   16.950843
  12 O     8.0000    0    15.999   17.045330   18.953953   19.388590
  13 H     1.0000    0     1.008   15.798110   18.632700   18.027987
  14 O     8.0000    0    15.999   24.604234   24.585337   22.827892
  15 H     1.0000    0     1.008   25.416817   23.848344   24.320775
  16 O     8.0000    0    15.999   23.130248   29.234063   23.583782
  17 H     1.0000    0     1.008   24.037316   27.722282   22.884583
  18 H     1.0000    0     1.008   22.128693   29.687598   22.147590
  19 O     8.0000    0    15.999   13.360364   19.029542   15.930391
  20 H     1.0000    0     1.008   13.228083   18.216960   14.305227
  21 H     1.0000    0     1.008   13.587131   20.824782   15.949289
  22 O     8.0000    0    15.999   30.160029   19.105131   23.753858
  23 H     1.0000    0     1.008   29.366344   17.536659   24.264084
  24 H     1.0000    0     1.008   29.838776   19.331898   21.864131
  25 O     8.0000    0    15.999   19.256309   26.229399   26.664036
  26 H     1.0000    0     1.008   18.972850   25.038871   25.190049
  27 H     1.0000    0     1.008   20.522426   27.382132   26.040426
  28 O     8.0000    0    15.999   28.119125   23.357015   26.739625
  29 H     1.0000    0     1.008   28.761632   21.769645   26.040426
  30 H     1.0000    0     1.008   26.947495   22.979070   28.119125
  31 O     8.0000    0    15.999   16.761871   16.270542   23.810549
  32 H     1.0000    0     1.008   16.724076   17.366583   22.298768
  33 H     1.0000    0     1.008   15.798110   17.309891   24.906590
  34 O     8.0000    0    15.999   25.567995   33.580433   21.920823
  35 H     1.0000    0     1.008   27.325440   33.788303   22.223179
  36 H     1.0000    0     1.008   25.227844   31.860783   22.412152
  37 O     8.0000    0    15.999   16.402823   30.065543   24.320775
  38 H     1.0000    0     1.008   17.612248   31.331659   24.377467
  39 H     1.0000    0     1.008   16.742974   29.045091   25.832556
  40 O     8.0000    0    15.999   12.434398   16.761871   11.319460
  41 H     1.0000    0     1.008   13.813898   15.703624   10.771439
  42 H     1.0000    0     1.008   12.169836   18.009090    9.939959
  43 O     8.0000    0    15.999   20.049994   30.046646   18.462624
  44 H     1.0000    0     1.008   18.708289   28.780529   18.821672
  45 H     1.0000    0     1.008   21.221624   29.026193   17.517761
  46 O     8.0000    0    15.999   25.416817   20.068892   14.513097
  47 H     1.0000    0     1.008   24.849899   18.273652   15.098912
  48 H     1.0000    0     1.008   23.867241   20.900371   14.550891
  49 O     8.0000    0    15.999   23.035762   22.393255   29.838776
  50 H     1.0000    0     1.008   22.355460   20.768090   29.706495
  51 H     1.0000    0     1.008   21.864131   23.489296   28.893913
  52 O     8.0000    0    15.999   22.449946   12.812343   18.613802
  53 H     1.0000    0     1.008   20.749193   12.472192   19.048439
  54 H     1.0000    0     1.008   23.035762   11.149384   18.783878
  55 O     8.0000    0    15.999   17.857912   24.642029   31.388351
  56 H     1.0000    0     1.008   19.180720   24.377467   32.616673
  57 H     1.0000    0     1.008   18.500419   25.492406   29.933262
  58 O     8.0000    0    15.999   28.931707   19.823227   18.216960
  59 H     1.0000    0     1.008   27.684488   20.201172   17.064227
  60 H     1.0000    0     1.008   30.292310   20.994857   17.782323
  61 O     8.0000    0    15.999   23.243631   28.119125   15.533549
  62 H     1.0000    0     1.008   22.903481   29.479728   14.324124
  63 H     1.0000    0     1.008   22.884583   26.475063   14.758761
  64 O     8.0000    0    15.999   16.459515   22.015309   10.714747
  65 H     1.0000    0     1.008   16.005980   22.601125   12.472192
  66 H     1.0000    0     1.008   16.629590   20.257864   10.733644
  67 O     8.0000    0    15.999   23.980625   15.023323   14.361919
  68 H     1.0000    0     1.008   23.413707   13.776104   15.590241
  69 H     1.0000    0     1.008   24.887693   13.965076   13.228083
  70 O     8.0000    0    15.999   27.816769   16.062672   27.174262
  71 H     1.0000    0     1.008   27.835666   16.497309   28.950604
  72 H     1.0000    0     1.008   26.664036   14.607583   26.890803
  73 O     8.0000    0    15.999   14.607583   24.282981   15.023323
  74 H     1.0000    0     1.008   14.985528   25.379022   16.383926
  75 H     1.0000    0     1.008   12.982419   24.925488   14.531994
  76 O     8.0000    0    15.999   10.242316   14.531994   17.687837
  77 H     1.0000    0     1.008   10.847028   13.322569   16.478412
  78 H     1.0000    0     1.008   11.206076   16.043775   17.574453
  79 O     8.0000    0    15.999   33.221385   19.199618   27.949050
  80 H     1.0000    0     1.008   34.808755   20.257864   28.043536
  81 H     1.0000    0     1.008   32.900132   18.897261   26.172707
  82 O     8.0000    0    15.999   15.174501   23.357015   24.018419
  83 H     1.0000    0     1.008   15.628035   22.166488   22.790097
  84 H     1.0000    0     1.008   15.098912   22.242077   25.549097
  85 O     8.0000    0    15.999   29.782084   28.402584   27.401029
  86 H     1.0000    0     1.008   28.648248   29.612009   28.100228
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  88 O     8.0000    0    15.999   21.221624   17.650042   28.534865
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  93 Q    -1.3290    0     0.000   31.218276   15.628035   16.100467
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  96 Q    -1.3290    0     0.000   20.390145   23.848344   36.207153
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  98 Q     0.6645    0     0.000    5.366822   17.026432   30.764741
  99 Q    -1.3290    0     0.000    4.856596   17.479967   29.252961
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 119 Q     0.6645    0     0.000   -0.075589   28.497070   20.446837
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 125 Q     0.6645    0     0.000    9.750987   20.749193    7.256548
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 127 Q     0.6645    0     0.000   11.243870   13.398158   20.975960
 128 Q     0.6645    0     0.000   11.867480   10.884823   21.750748
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 398 Q     0.6645    0     0.000   32.408803   12.698960   28.572659
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 491 Q     0.6645    0     0.000   14.059562   18.727186    5.234541
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 493 Q     0.6645    0     0.000   29.914365   19.690946   30.386796
 494 Q     0.6645    0     0.000   28.100228   20.012200   32.389906
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 497 Q     0.6645    0     0.000   12.850138   25.114460   25.756967
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 500 Q     0.6645    0     0.000    3.666069   14.475302    7.086473
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 502 Q     0.6645    0     0.000   25.567995   32.333214   28.364789
 503 Q     0.6645    0     0.000   25.057769   30.934817   30.783639
 504 Q    -1.3290    0     0.000   25.964837   31.577324   29.687598
 505 Q     0.6645    0     0.000    8.787227   25.813659   29.328550
 506 Q     0.6645    0     0.000    7.785672   26.286091   31.955269
 507 Q    -1.3290    0     0.000    7.615596   26.097118   30.443488
 508 Q     0.6645    0     0.000   36.244947   34.241838   22.752303
 509 Q     0.6645    0     0.000   35.659132   36.471714   24.150700
 510 Q    -1.3290    0     0.000   35.507954   34.978831   23.867241
 511 Q     0.6645    0     0.000   17.234302   17.801220   36.244947
 512 Q     0.6645    0     0.000   15.987083   15.439063   37.057529
 513 Q    -1.3290    0     0.000   17.196508   16.232747   36.528406
 514 Q     0.6645    0     0.000   10.922617    9.184069   13.228083
 515 Q     0.6645    0     0.000    8.806124   10.865925   12.623371
 516 Q    -1.3290    0     0.000   10.110035   10.469083   13.398158
 517 Q     0.6645    0     0.000   28.875015    5.272336    6.425069
 518 Q     0.6645    0     0.000   26.815214    4.667624    8.692740
 519 Q    -1.3290    0     0.000   28.308097    5.121158    8.031336
 520 Q     0.6645    0     0.000   15.968186   12.566679   20.484631
 521 Q     0.6645    0     0.000   16.969741   11.338357   18.084679
 522 Q    -1.3290    0     0.000   16.969741   11.678508   19.653152
 523 Q     0.6645    0     0.000    5.385719   20.484631   19.879919
 524 Q     0.6645    0     0.000    5.706973   22.714508   21.883029
 525 Q    -1.3290    0     0.000    5.045569   21.372803   21.183830
 526 Q     0.6645    0     0.000   32.200933   31.426146   20.579118
 527 Q     0.6645    0     0.000   33.240283   28.931707   19.785433
 528 Q    -1.3290    0     0.000   33.164694   30.481283   19.804330
 529 Q     0.6645    0     0.000   14.456405   33.353666   17.026432
 530 Q     0.6645    0     0.000   13.473747   31.293865   15.155604
 531 Q    -1.3290    0     0.000   13.549336   32.144242   16.591795
 532 Q     0.6645    0     0.000    7.521110   12.472192    8.654946
 533 Q     0.6645    0     0.000    8.862816   14.720967    9.486425
 534 Q    -1.3290    0     0.000    7.804569   13.983973    8.654946
 535 Q     0.6645    0     0.000   28.515967   12.018658   10.431288
 536 Q     0.6645    0     0.000   28.270303   14.834350   10.676953
 537 Q    -1.3290    0     0.000   27.722282   13.398158   10.582466
 538 Q     0.6645    0     0.000   24.906590    7.653391   32.295420
 539 Q     0.6645    0     0.000   23.186940    6.122713   30.160029
 540 Q    -1.3290    0     0.000   23.886138    7.426624   30.972611
 541 Q     0.6645    0     0.000    4.894391   23.772755   29.423036
 542 Q     0.6645    0     0.000    4.081808   21.070446   29.045091
 543 Q    -1.3290    0     0.000    3.836144   22.657816   29.026193
 544 Q     0.6645    0     0.000   39.570865   20.919268   12.150939
 545 Q     0.6645    0     0.000   42.310968   19.879919   12.415501
 546 Q    -1.3290    0     0.000   40.704701   19.842124   12.528884
 547 Q     0.6645    0     0.000   32.824543   31.860783    5.914843
 548 Q     0.6645    0     0.000   30.519077   30.197824    5.669178
 549 Q    -1.3290    0     0.000   32.049755   30.556872    5.385719
 550 Q     0.6645    0     0.000   34.279632   19.653152    7.407726
 551 Q     0.6645    0     0.000   33.599331   17.555556    9.202966
 552 Q    -1.3290    0     0.000   33.448153   18.991748    8.541562
 553 Q     0.6645    0     0.000   21.202727   28.837221   39.457482
 554 Q     0.6645    0     0.000   23.791652   27.797871   39.117331
 555 Q    -1.3290    0     0.000   22.279871   27.930152   38.796078
 556 Q     0.6645    0     0.000   15.798110   16.043775   31.615118
 557 Q     0.6645    0     0.000   14.777658   14.531994   29.498625
 558 Q    -1.3290    0     0.000   15.892597   15.401268   30.216721
 559 Q     0.6645    0     0.000   13.851693    6.519555    7.256548
 560 Q     0.6645    0     0.000   16.119364    8.163617    6.840809
 561 Q    -1.3290    0     0.000   15.420165    6.878603    7.332137
 562 Q     0.6645    0     0.000   29.063988   39.457482   15.061117
 563 Q     0.6645    0     0.000   30.802536   37.057529   14.664275
 564 Q    -1.3290    0     0.000   30.008851   38.455927   14.191843
 565 Q     0.6645    0     0.000   18.084679    6.141610   24.774310
 566 Q     0.6645    0     0.000   18.160268    5.291233   22.147590
 567 Q    -1.3290    0     0.000   18.821672    5.801459   23.489296
 568 Q     0.6645    0     0.000   37.511064   15.231193   32.559981
 569 Q     0.6645    0     0.000   35.318981   15.722521   34.279632
 570 Q    -1.3290    0     0.000   36.415023   14.796556   33.637125
 571 Q     0.6645    0     0.000   38.437030   25.265638   24.963282
 572 Q     0.6645    0     0.000   37.775625   27.986844   24.131803
 573 Q    -1.3290    0     0.000   37.548858   26.531755   24.812104
 574 Q     0.6645    0     0.000   29.574214   33.637125   34.449707
 575 Q     0.6645    0     0.000   28.043536   34.128454   32.144242
 576 Q    -1.3290    0     0.000   28.780529   34.600886   33.467050
 577 Q     0.6645    0     0.000   18.462624   34.204043   35.167803
 578 Q     0.6645    0     0.000   20.390145   36.433920   34.317427
 579 Q    -1.3290    0     0.000   19.539768   35.054420   34.185146
 580 Q     0.6645    0     0.000   14.588686   29.385241   18.651597
 581 Q     0.6645    0     0.000   15.306782   27.571104   20.975960
 582 Q    -1.3290    0     0.000   15.061117   28.043536   19.426385
 583 Q     0.6645    0     0.000   32.805646    9.316350   22.657816
 584 Q     0.6645    0     0.000   32.144242    6.973089   24.282981
 585 Q    -1.3290    0     0.000   32.805646    7.785672   23.035762
 586 Q     0.6645    0     0.000   14.135151   26.890803   36.263845
 587 Q     0.6645    0     0.000   15.590241   25.927043   33.920584
 588 Q    -1.3290    0     0.000   14.909939   27.023084   34.884344
 589 Q     0.6645    0     0.000   23.999522   18.557111   34.714269
 590 Q     0.6645    0     0.000   25.341227   20.560220   36.282742
 591 Q    -1.3290    0     0.000   24.207392   20.031097   35.281187
 592 Q     0.6645    0     0.000   39.117331   32.635570   21.221624
 593 Q     0.6645    0     0.000   36.830762   30.915920   20.692501
 594 Q    -1.3290    0     0.000   38.134673   31.407248   21.448392
 595 Q     0.6645    0     0.000    6.066021    8.182514    9.656501
 596 Q     0.6645    0     0.000    6.614041    9.013994    6.840809
 597 Q    -1.3290    0     0.000    6.954192    8.768329    8.428179
 598 Q     0.6645    0     0.000   22.676714   36.301639   13.492645
 599 Q     0.6645    0     0.000   21.939720   35.148906   16.043775
 600 Q    -1.3290    0     0.000   22.449946   35.130009   14.531994
 601 Q     0.6645    0     0.000   10.676953   33.221385   18.708289
 602 Q     0.6645    0     0.000    8.295898   34.884344   18.557111
 603 Q    -1.3290    0     0.000    9.316350   33.807201   19.237412
 604 Q     0.6645    0     0.000   40.496831   26.493960   32.106447
 605 Q     0.6645    0     0.000   42.103098   24.226289   30.670255
 606 Q    -1.3290    0     0.000   40.818084   25.265638   31.010406
 607 Q     0.6645    0     0.000   20.824782   35.451262   25.624686
 608 Q     0.6645    0     0.000   18.122474   36.018180   26.645138
 609 Q    -1.3290    0     0.000   19.256309   35.300084   25.738070
 610 Q     0.6645    0     0.000   14.664275   36.963043   12.698960
 611 Q     0.6645    0     0.000   16.497309   35.867002   14.702069
 612 Q    -1.3290    0     0.000   16.062672   36.868557   13.530439
 613 Q     0.6645    0     0.000   20.560220   32.522187   11.943069
 614 Q     0.6645    0     0.000   19.388590   31.256070   14.380816
 615 Q    -1.3290    0     0.000   19.672049   31.463940   12.793446
 616 Q     0.6645    0     0.000   14.210741    7.029781   27.023084
 617 Q     0.6645    0     0.000   16.232747    8.919507   26.456166
 618 Q    -1.3290    0     0.000   15.684727    7.672288   27.212056
 619 Q     0.6645    0     0.000   13.020213    4.875493   12.642268
 620 Q     0.6645    0     0.000   10.487980    3.269226   12.377706
 621 Q    -1.3290    0     0.000   11.527329    4.327473   13.058008
 622 Q     0.6645    0     0.000   11.772994    3.855041   16.875254
 623 Q     0.6645    0     0.000   10.960412    1.965315   19.086234
 624 Q    -1.3290    0     0.000   11.602918    3.288123   18.405933

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.116064514264     0.00000000     0.00000000
 H      1   2   0     1.072660244439   103.16204859     0.00000000
 C      1   2   3     1.555313473227   114.04243475   240.92816521
 H      4   1   2     1.069626102898   107.90652694   196.10902055
 H      4   1   2     1.078888316741   102.04615920   320.24546279
 C      4   1   2     1.475567687366   112.82608877    77.78529528
 H      7   4   1     1.148651383145   103.82459668   143.71765752
 H      7   4   1     1.112879148875   111.22118279    32.74980670
 C      7   4   1     1.514298517466   116.78381870   260.26498932
 H     10   7   4     1.109143813939   110.34713164   179.97831783
 H     10   7   4     1.131415043209   107.98808535    64.04816959
 O     10   7   4     1.407124727947   112.34221150   299.51764038
 H     13  10   7     0.991413132856   109.42705534   188.09636776
 O      1   2   3     1.414001414426   106.21207794   116.66903275
 H     15   1   2     0.980357077804   112.89040514   194.56791064
 O     15   1   2     2.611512971440   132.22406549    33.90744706
 H     17  15   1     1.003643362953    18.16518494   278.32124787
 H     17  15   1     0.957131129992   106.25836851   350.00741029
 O     14  13  10     1.714730299493   161.79370802   235.60099504
 H     20  14  13     0.964053940400   125.27231108   151.47531170
 H     20  14  13     0.957601169590    91.17249698    26.08497437
 O      3   1   2     3.286593981617   133.25126682   153.44864680
 H     23   3   1     0.968607247547    99.44862270    87.21504818
 H     23   3   1     1.021420579389    46.79346795   192.45657420
 O     17  15   1     3.063902739971    78.02334553    87.59256132
 H     26  17  15     1.013804714923    90.69726180   312.15617174
 H     26  17  15     0.964313227121    12.78591453   128.09602835
 O     16  15   1     1.936724038163   155.48353886   120.83090928
 H     29  16  15     0.978825827203    96.99909853   259.04437826
 H     29  16  15     0.978417088976    93.01899491   149.40459535
 O      8   7   4     2.433926868252   131.18583344    80.68285262
 H     32   8   7     0.988331928048    65.05832684    12.28104641
 H     32   8   7     0.948156105291   127.14830257   291.09995592
 O     19  17  15     2.751435988716    81.72550171   235.26456306
 H     35  19  17     0.950052630121   136.62320565    37.09090327
 H     35  19  17     0.963379468330    32.58672354    28.37133761
 O     28  26  27     2.756247448978    83.64710654    88.50897486
 H     38  28  26     0.927038294786    79.37542328   157.94989125
 H     38  28  26     0.981835016691    45.78388600    35.96447772
 O     21  20  14     1.807124788165   170.70687054   154.25503957
 H     41  21  20     0.964676111449   109.53060866   200.84967553
 H     41  21  20     0.994032192638   113.07326943    83.20853580
 O     19  17  15     2.246908987921   168.93398398   350.65053873
 H     44  19  17     0.994535067255    97.28081084    74.87341122
 H     44  19  17     0.962288937898    95.05197847   333.64824261
 O     12  10   7     3.128498042192   121.31884551    52.40528357
 H     47  12  10     1.043359957062    66.84745461    29.17097049
 H     47  12  10     0.930806102258    36.20961533   183.11629579
 O     31  29  16     2.282345285008   154.15353124     0.78022416
 H     50  31  29     0.934933152691   116.37960369    86.52065462
 H     50  31  29     0.985291834940   106.76359959   329.52775742
 O     11  10   7     2.644654986950   126.86790456     1.43946065
 H     53  11  10     0.946202938064    69.20275967   110.72543284
 H     53  11  10     0.937336652436   161.17998636   152.91654230
 O     52  50  31     2.570778092329   113.45516274   203.48532594
 H     56  52  50     0.965453261427    73.34383698    28.93503306
 H     56  52  50     0.954463199919    53.40770088   161.88374875
 O     25  23   3     2.005716829465   175.65780233   343.21397877
 H     59  25  23     0.920706250658   146.84918189     2.54074759
 H     59  25  23     0.977599099836    97.60511164   132.08724316
 O     46  44  19     1.574102919126   162.87690404   242.33299684
 H     62  46  44     0.980000000000    94.97583065   339.19294093
 H     62  46  44     0.980357077804   114.69814714   224.40202642
 O     43  41  21     3.132953877733   104.54470604    41.24653265
 H     65  43  41     1.009257152563    98.98277490   300.03119925
 H     65  43  41     0.934398202053    52.96492818    46.58971538
 O     48  47  12     1.822662887097   150.25315637   114.70054931
 H     68  48  47     0.973704267219   125.06915867   183.69224066
 H     68  48  47     0.950789145920   124.29309004    45.84379942
 O     24  23   3     1.911125322945   139.49951520   257.52927487
 H     71  24  23     0.967780966955   132.94112803   343.30714737
 H     71  24  23     0.993730345718   117.25786840   159.22905184
 O     66  65  43     1.778257574144   162.22038835   272.31335986
 H     74  66  65     0.945938687231   142.81910234   244.04964980
 H     74  66  65     0.960624796682   110.13383904    26.94508221
 O     20  14  13     3.041677168932    96.56602198   237.96855309
 H     77  20  14     0.960000000000    97.87346644   265.13388145
 H     77  20  14     0.950631369144    14.34983760    52.78872702
 O     23   3   1     2.748690597357   149.12702723   335.54465293
 H     80  23   3     1.010791768862   122.67111768   274.70101855
 H     80  23   3     0.968555625661    27.08949643   215.31372464
 O     27  26  17     2.283987740773   125.53563338   218.18847647
 H     83  27  26     0.936482781475   103.00409007   188.88888982
 H     83  27  26     1.002895807150    92.58476276   289.85681328
 O     29  16  15     2.832984292226   100.63094391    41.17511345
 H     86  29  16     0.952102935611   119.06381141    63.12637757
 H     86  29  16     0.921086315174    12.27164960   120.65018598
 O     51  50  31     1.861961331500   164.61161497   308.66604373
 H     89  51  50     0.955039266208   114.24083943    90.25010108
 H     89  51  50     0.955300999685   126.24271907   238.87788076
 Q     59  25  23     1.996121238803   103.15241045   235.42680052
 Q     92  59  25     1.472854371620   129.28143772   305.86628791
 Q     92  59  25     0.820243866176   155.91808394   292.40590013
 Q     57  56  52     2.149906974732   161.24304221   247.57773469
 Q     95  57  56     1.474245569775    87.74337183   244.15434618
 Q     95  57  56     0.828552955459    70.13495972   266.63859265
 Q     34  32   8     6.680815818446   131.55995667   164.40476398
 Q     98  34  32     1.588395416765    70.58923764   128.41714664
 Q     98  34  32     0.869310071263    55.57320276   150.60681728
 Q     39  38  28     4.112724158025    84.12284638   200.02147353
 Q    101  39  38     1.576895684565    83.69701338   161.31215830
 Q    101  39  38     0.851175657547   101.23760003   178.59899158
 Q     63  62  46     3.658606292019   105.85243871   204.02331313
 Q    104  63  62     1.458046638486   138.58365633    38.93477569
 Q    104  63  62     0.818962758616   111.00482631    32.18741374
 Q     79  77  78     3.898102102306    96.17187077   108.18622573
 Q    107  79  77     1.390467547266   116.33387468    86.43963189
 Q    107  79  77     0.769675256196    89.14442901   103.61156599
 Q     32   8   7     7.597618047783   130.63940227   139.79587511
 Q    110  32   8     1.597904878270    49.51101735   140.32338560
 Q    110  32   8     0.845340168216    30.68536942   161.01394934
 Q     87  86  29     5.634332258573   105.34720373   101.84158999
 Q    113  87  86     1.566971601530    90.42831870   166.46985907
 Q    114 113  87     0.846758525201    22.93013112   313.45253113
 Q    113  87  86     2.281512656112    45.22657767   329.97205635
 Q    116 113  87     1.592513736204   138.67854359    36.74377223
 Q    117 116 113     0.853814968245    22.34646320   314.61962623
 Q    108 107  79     4.999169931099   162.90020508    71.31440292
 Q    119 108 107     1.376698950388    81.94651441    89.60182652
 Q    120 119 108     0.788923316933    30.52327058    11.19921516
 Q    117 116 113     2.009502425975    84.84564056   193.72801814
 Q    122 117 116     1.569745202254    78.13994173   278.38368372
 Q    122 117 116     0.857088093489   102.25211140   284.82375947
 Q     43  41  21     2.617422396175   153.86547993   351.84160441
 Q    125  43  41     1.473974219585    64.95684385   227.66214745
 Q    126 125  43     0.814739222083    28.02395743   312.76502813
 Q     77  20  14     1.915332869242   111.88663151    17.89529292
 Q    128  77  20     1.430349607613   127.99035381   230.96204436
 Q    128  77  20     0.796303962065   149.86871645   257.66534215
 Q    113  87  86     2.582188993858   110.27003990   316.71696717
 Q    131 113  87     1.529378958924    64.72564768    86.13503116
 Q    131 113  87     0.838391316749    48.11353070    63.18924209
 Q     97  95  57     3.204762081653   100.47602045   124.47364882
 Q    134  97  95     1.613071604114    22.12060321   252.02492353
 Q    134  97  95     0.866890996608    44.05801133   250.64789714
 Q    114 113  87     2.790000000000   129.63023898    19.91681514
 Q    137 114 113     1.516673992656   133.37531559    79.99031607
 Q    137 114 113     0.825953993876   123.47644775   111.50955117
 Q     76  74  66     3.762459302105   130.59371859   190.53186789
 Q    140  76  74     1.614032217770   101.60778219   267.19677133
 Q    141 140  76     0.866025403784    22.19732380   291.82859999
 Q    142 141 140     1.774316769915   113.53581890   125.62852526
 Q    143 142 141     1.535122144977   133.39177466    15.69069949
 Q    144 143 142     0.844037913840    25.71291254   181.70612656
 Q    142 141 140     1.899710504261   110.60561730   244.24079327
 Q    146 142 141     1.485496549979   150.42358837   310.24097627
 Q    147 146 142     0.835523787812    29.13774280   147.89752941
 Q     36  35  19     3.505538475042   102.64382218    59.31864908
 Q    149  36  35     1.566173681301    93.55673558   352.88372460
 Q    150 149  36     0.847879708449    25.19434167   151.25869828
 Q     65  43  41     2.174879306996   149.76002660    31.80441406
 Q    152  65  43     1.487749978995   149.25134195   138.34368438
 Q    152  65  43     0.838689453850   163.32028566   203.24396840
 Q     63  62  46     5.485061531104   132.57318498   113.66160941
 Q    155  63  62     1.555313473227    86.01542953   165.45636916
 Q    156 155  63     0.836540495135    23.63997350   269.44082196
 Q    105 104  63     2.344717466988   126.00070840   211.41704159
 Q    158 105 104     1.456880228433    66.13398199   172.38057379
 Q    158 105 104     0.818413098624    49.67868464   198.13695899
 Q     55  53  11     2.570564140417   132.99466379   120.87765207
 Q    161  55  53     1.575055554576    66.44208597   265.19097602
 Q    162 161  55     0.855336191214    24.11791317   303.01001565
 Q     94  92  59     4.366199720581   134.09763240   210.98431930
 Q    164  94  92     1.527023248022   120.75661482   298.35646370
 Q    164  94  92     0.809629544915    96.33895367   295.46772444
 Q    126 125  43     2.378907312192   131.95885853   166.35914933
 Q    167 126 125     1.495259174859    79.48405821   325.96483177
 Q    167 126 125     0.826861536172    59.37624720   306.71058604
 Q    135 134  97     3.076247714343   112.26830082   155.82128407
 Q    170 135 134     1.513406752991    79.37754365   212.00586025
 Q    171 170 135     0.815352684426    24.14556944   100.74993586
 Q     72  71  24     4.952706330886    91.02448816   251.69319837
 Q    173  72  71     1.512150786132    64.69056510   312.97644336
 Q    174 173  72     0.829517932296    25.31512464   329.98965099
 Q    104  63  62     4.767840181885    79.34045609   141.16239114
 Q    176 104  63     1.510695204202   141.96581158   122.64447509
 Q    177 176 104     0.837018518314    25.60514516   310.26404418
 Q    159 158 105     2.503018178120   135.20403585   224.24565166
 Q    179 159 158     1.500466594097    64.76791431    47.73631257
 Q    179 159 158     0.832225930863    59.51408652    19.08633056
 Q    108 107  79     5.529367052385    83.03289168   280.73564758
 Q    182 108 107     1.521610988394   115.95185455   108.70891332
 Q    182 108 107     0.829095893127    91.86503922   104.13231674
 Q     91  89  51     3.206119149377   126.92404310   247.77042972
 Q    185  91  89     1.573944090494   119.15236733   240.35240187
 Q    185  91  89     0.846876614390   140.84945798   245.78371576
 Q    124 122 117     4.297441099073   106.38468971   151.42103836
 Q    188 124 122     1.543275736866   134.46457049   191.35530540
 Q    189 188 124     0.842555636145    24.04104780   206.23993398
 Q    149  36  35     3.523520966306    64.00975138   139.77517387
 Q    191 149  36     1.488657112971   159.34645959   287.28197578
 Q    191 149  36     0.797057087040   134.22984514   311.24693769
 Q    121 120 119     2.237945486378   111.81136189   183.72193486
 Q    194 121 120     1.639939023257   118.90549533   273.31247278
 Q    194 121 120     0.881929702414   139.06294773   285.86288065
 Q    151 150 149     2.420041321961    85.58375859   169.32313925
 Q    197 151 150     1.559294712362   168.22136468   322.07021610
 Q    198 197 151     0.843445315358    24.18957972   227.91024654
 Q    175 174 173     1.895283619937    99.91842107   227.89144291
 Q    200 175 174     1.506851021170   159.46270874   244.45258062
 Q    201 200 175     0.829759001156    26.15460161   178.35289592
 Q    176 104  63     2.829310870159    99.54718871   229.87499125
 Q    203 176 104     1.546932448428   130.19128117   136.08375351
 Q    203 176 104     0.832225930863   103.79105371   135.59586334
 Q    163 162 161     2.041249617269   116.19088587   244.84204036
 Q    206 163 162     1.592513736204   130.38252654   121.29934992
 Q    207 206 163     0.848587060943    22.87575233   170.64023060
 Q    162 161  55     3.588690568996   142.17582842   185.57072058
 Q    209 162 161     1.583698203573   161.87199193    78.88796935
 Q    209 162 161     0.847407812095   150.17544300    24.62757036
 Q    122 117 116     2.214091235699    81.64107776    65.00177874
 Q    212 122 117     1.643958636949    96.51512266   146.02926633
 Q    212 122 117     0.881192374002    75.48184441   143.43887696
 Q    161  55  53     2.196656550305   129.14835023   355.15796853
 Q    215 161  55     1.554187890829    85.83931611    63.92197367
 Q    215 161  55     0.837914076741    70.67519258    84.39695367
 Q     36  35  19     2.694308816747   164.41323114   315.00101557
 Q    218  36  35     1.654629867977    66.56664692    32.86077762
 Q    219 218  36     0.850529246999    24.41135292    44.90662515
 Q     36  35  19     2.574800963181    91.14308872   180.31777306
 Q    221  36  35     1.566971601530    67.80385818   193.01325192
 Q    222 221  36     0.851469318296    23.47494311   267.01406876
 Q     54  53  11     2.790519664865   128.22915851   239.48199207
 Q    224  54  53     1.415167834569   111.93520719   102.51099872
 Q    224  54  53     0.793032155716   141.06578517   102.06219133
 Q     93  92  59     3.604802352418   138.48913452    31.51340735
 Q    227  93  92     1.486674140489   126.56181157   189.61691912
 Q    228 227  93     0.828311535595    26.71281060   178.00206613
 Q    157 156 155     1.888438508398   104.89974146    99.59655513
 Q    230 157 156     1.517003625572   124.84234205   297.19039463
 Q    231 230 157     0.835344240418    25.02048751   169.53856637
 Q     90  89  51     2.042204691014    97.92165476    75.68048218
 Q    233  90  89     1.576261399642   149.34863008    50.88252764
 Q    234 233  90     0.849352694703    24.71151362   183.81866178
 Q    184 182 108     2.058105925360    88.86164317   311.07149094
 Q    236 184 182     1.642345883181   163.92749492   159.17964270
 Q    236 184 182     0.856387762640   175.10183510   313.13856187
 Q    100  98  34     2.057571383938   104.71693667     9.36279537
 Q    239 100  98     1.619506097549   130.64208927   323.05395588
 Q    239 100  98     0.870517087713   147.60484492   301.28442493
 Q    164  94  92     2.280021929719   133.52864056   108.18425275
 Q    242 164  94     1.604431363443    68.95905318   333.40675324
 Q    242 164  94     0.882099767600    72.38590416   307.25950093
 Q    218  36  35     3.763416001454   142.78450732   303.93217981
 Q    245 218  36     1.472311108428   118.42944740    28.90920971
 Q    245 218  36     0.813695274658   112.76998877     0.05862510
 Q    208 207 206     1.999324886055   116.09994975   235.67404652
 Q    248 208 207     1.606580218974   129.90267751   159.12414498
 Q    249 248 208     0.863944442658    23.04824356   208.61926551
 Q     80  23   3     3.377587896710   103.60859594   177.35949078
 Q    251  80  23     1.540422020097   127.24182968    61.09969402
 Q    252 251  80     0.847879708449    25.06447276   122.19588963
 Q     78  77  20     3.863275812054   147.64047968    63.61134421
 Q    254  78  77     1.515585695367    83.33075785   288.17531466
 Q    254  78  77     0.825469563340    86.04780835   313.83624157
 Q    124 122 117     2.277718156401    89.28972967   129.85269922
 Q    257 124 122     1.495225735466   142.10038666   209.80555355
 Q    257 124 122     0.806349800025   163.58761895   168.61822538
 Q    221  36  35     2.142078429937   105.06779585   323.28942863
 Q    260 221  36     1.553415591527    72.06454625    22.65514955
 Q    261 260 221     0.842733647127    23.55894150    94.80751703
 Q    182 108 107     2.922550256197    45.86221091   301.65584928
 Q    263 182 108     1.603090764742    70.07420409    76.95804313
 Q    263 182 108     0.877895210148    85.28944736    96.49435404
 Q    146 142 141     3.416445521298   104.31196042   194.60376557
 Q    266 146 142     1.580917455151   170.35675922   286.15403664
 Q    266 146 142     0.875042856093   148.30252946   235.32755376
 Q     96  95  57     3.411480616976   128.79245376    13.86154956
 Q    269  96  95     1.467412689055   140.10415638   167.00355116
 Q    270 269  96     0.811048703840    26.88581571    44.37042346
 Q    164  94  92     2.395120038745    32.98750604   130.91777728
 Q    272 164  94     1.545897797398    89.67348783   168.73344139
 Q    272 164  94     0.844807670420    87.18422003   192.46022558
 Q    187 185  91     3.481407761237   126.84576303   209.05446541
 Q    275 187 185     1.593172934744    14.64027244   317.37272805
 Q    276 275 187     0.848881617188    23.79006432   141.22670501
 Q     93  92  59     3.520028408976   101.29458292   314.45683336
 Q    278  93  92     1.474754216810    75.40840096   181.20596365
 Q    278  93  92     0.833306666240    79.43929911   152.68514688
 Q    149  36  35     4.191479452413   127.69109591   165.75485035
 Q    281 149  36     1.598155186457   120.41254261   275.19495423
 Q    282 281 149     0.869252552484    24.80834713    16.72587458
 Q     81  80  23     2.592566296163   167.97064474   190.87369110
 Q    284  81  80     1.503362896975    72.92679297   112.47715317
 Q    284  81  80     0.830541991714    48.16790861   104.16964752
 Q    255 254  78     4.595443395365   103.30213265   235.86973138
 Q    287 255 254     1.534177303965    82.74042410   115.17677290
 Q    288 287 255     0.826256618733    25.03822250   335.97658845
 Q     55  53  11     1.930207242759    83.49723873   203.79341371
 Q    290  55  53     1.422146265333   111.78609767   174.00528230
 Q    290  55  53     0.793032155716   127.05119124   201.23366126
 Q    241 239 100     2.117923511367    96.59661148   217.18590269
 Q    293 241 239     1.532416392499   139.31744162   102.84130512
 Q    293 241 239     0.840595027347   159.48415743   137.41442534
 Q    254  78  77     4.157811924558   123.64024989    94.15887252
 Q    296 254  78     1.632482771731   118.04528088   103.17015488
 Q    297 296 254     0.877781293945    21.92730611    36.62311631
 Q     44  19  17     1.661806246227   107.87988829   192.96613507
 Q    299  44  19     1.576895684565   161.73032818   351.28539327
 Q    299  44  19     0.852408352845   173.00701670   214.79549487
 Q    197 151 150     2.207940216582    58.44175451   251.97826196
 Q    302 197 151     1.509536352659   166.88265733   278.18364641
 Q    302 197 151     0.817496177361   158.29414525   194.21097987
 Q    129 128  77     2.624519003551   144.01731293   328.32194628
 Q    305 129 128     1.587608264025    67.60905754   232.61186732
 Q    305 129 128     0.868849814410    45.72826711   245.24915625
 Q    196 194 121     1.881860781248    95.03639920    88.67216792
 Q    308 196 194     1.618456054393   142.33272423    59.20031594
 Q    309 308 196     0.883515704444    25.49394829   221.55133164
 Q    101  39  38     2.385644566988    64.84989571    31.62111459
 Q    311 101  39     1.580411338861    83.43591085     1.03427726
 Q    312 311 101     0.862322445492    24.24706725   144.13668964
 Q    288 287 255     4.011446123283   153.01037086   251.89528257
 Q    314 288 287     1.426919759482    91.90920772   118.35671813
 Q    314 288 287     0.790822356791    86.02881095   144.69558615
 Q    199 198 197     3.440712135591    99.21632865   221.64721623
 Q    317 199 198     1.600406198438    25.67633175   272.98380856
 Q    317 199 198     0.865043351515    50.08715970   267.96892750
 Q    287 255 254     2.560820181114   109.01071103   302.29646531
 Q    320 287 255     1.567322557740    69.89883384   128.23393219
 Q    320 287 255     0.834565755348    49.21320009   141.41649657
 Q    123 122 117     2.291244203484   145.63496172   319.42129145
 Q    323 123 122     1.591602965566    74.58724029   158.96064230
 Q    324 323 123     0.861800440937    23.12849191   318.96518986
 Q    179 159 158     2.506312031651   130.16678398   188.97938437
 Q    326 179 159     1.672752223134    66.62111870    64.26377658
 Q    326 179 159     0.888875694347    64.02870182    40.76587246
 Q    241 239 100     2.044847182554   118.80523832   302.24208821
 Q    329 241 239     1.439895829565   120.53887180   189.27964340
 Q    329 241 239     0.813265024454   147.93463614   207.23815902
 Q    176 104  63     2.394535445551    40.21304283   254.01100688
 Q    332 176 104     1.500299970006    68.41707249    72.56586452
 Q    333 332 176     0.827768083463    25.25467565    11.48132565
 Q    201 200 175     3.424923356807   127.64250921   154.03447416
 Q    335 201 200     1.604805284139    77.19042995   279.17933290
 Q    336 335 201     0.859360227146    23.06091478   206.44200036
 Q    174 173  72     2.756011611006   126.30992964   164.07788866
 Q    338 174 173     1.511059231136    50.47049746   190.65593072
 Q    338 174 173     0.834625664595    25.55554476   198.95760894
 Q    111 110  32     2.293948560888   145.10064991   103.76559206
 Q    341 111 110     1.504460036026    81.57407133   195.36887161
 Q    341 111 110     0.835044908972    65.73531950   171.72615421
 Q    265 263 182     1.924214125299    93.46850834   210.86360394
 Q    344 265 263     1.624346022250   163.46924387   304.05722486
 Q    345 344 265     0.879715863219    23.15011274   104.03605382
 Q    247 245 218     3.064343322802   134.45889388   295.30424435
 Q    347 247 245     1.518090906369    46.76417201    91.23527983
 Q    348 347 247     0.835404093837    26.27362395   207.66709247
 Q    300 299  44     2.451162989277   146.56292152   348.97139336
 Q    350 300 299     1.521216618368    66.39834670   101.66339640
 Q    351 350 300     0.828975271043    24.88151075    67.21230166
 Q    178 177 176     3.340598748728   122.54941828   229.17889232
 Q    353 178 177     1.566205605915    11.94358126   246.26318697
 Q    353 178 177     0.871665073294    39.05494339   242.41592726
 Q    240 239 100     2.246196785680    98.83313551    28.69143080
 Q    356 240 239     1.540194792875    93.94308820   187.17882196
 Q    357 356 240     0.820121942153    25.18189075    25.64117455
 Q    119 108 107     2.909948453152    72.16835016   260.08285406
 Q    359 119 108     1.569554076800    59.05478466   323.01983387
 Q    359 119 108     0.841546195999    60.16542004   295.14719223
 Q    141 140  76     2.985163312115   128.50959246    87.43067874
 Q    362 141 140     1.508973160795    60.65679700   134.06228142
 Q    362 141 140     0.832946576918    37.63071559   149.72920273
 Q    311 101  39     2.437662815075    66.36224097   230.52093695
 Q    365 311 101     1.518782407062    87.70277408   289.88209686
 Q    366 365 311     0.830662386292    26.30032527   339.51452458
 Q    318 317 199     2.622079327557   135.23029467   183.98209700
 Q    368 318 317     1.533883959105    80.37020873   130.51617013
 Q    369 368 318     0.844156383616    25.42812840   247.96767202
 Q    186 185  91     3.100532212379   150.03148729   114.34961417
 Q    371 186 185     1.510959959761   122.09154802    67.24787519
 Q    371 186 185     0.838868285251   145.00523147    47.73179369
 Q    296 254  78     2.187669993395    80.44673042   347.26955103
 Q    374 296 254     1.487581930517    65.69047537   216.83874983
 Q    375 374 296     0.825287828579    26.22631714    65.37005046
 Q     47  12  10     1.651968522703   143.95954976   106.13758212
 Q    377  47  12     1.622929450099   144.27001802   189.10017207
 Q    377  47  12     0.880227243387   165.12839139   224.28817237
 Q    245 218  36     2.260906897685    55.29219884   162.42782260
 Q    380 245 218     1.565566989943    70.39595826   229.81245539
 Q    380 245 218     0.834925146345    60.80788698   204.54195166
 Q    152  65  43     2.804478561159    70.76607749    93.15259233
 Q    383 152  65     1.509900658984   132.04329626   263.03139549
 Q    383 152  65     0.814923309275   107.00271300   258.96418007
 Q    373 371 186     1.917002869064    93.83656851   262.91320505
 Q    386 373 371     1.553640885147   161.44402404   304.16139831
 Q    387 386 373     0.848115558164    25.52088438   152.50116417
 Q    250 249 248     1.730722392529    92.24604398   134.40035781
 Q    389 250 249     1.512811951301   147.83074616    62.19403657
 Q    390 389 250     0.824014562978    24.71399696   188.05583138
 Q    341 111 110     2.151975836296   150.02662797   345.46847178
 Q    392 341 111     1.581423409464    75.92719885   315.28131634
 Q    392 341 111     0.840773453434    57.04260254   329.56383418
 Q     24  23   3     2.890847626562   117.59137967   139.34888418
 Q    395  24  23     1.615363736129    72.35491614   244.82810020
 Q    396 395  24     0.864233764672    24.66309910   121.36408167
 Q     80  23   3     1.972485741393    89.40291081   141.57333574
 Q    398  80  23     1.535610627731   166.02373391   272.06974995
 Q    399 398  80     0.827768083463    23.33009544   155.65036640
 Q    324 323 123     1.806571338198   123.33267727    47.77008748
 Q    401 324 323     1.598780785474    82.06360236   125.71097726
 Q    401 324 323     0.859360227146    80.63227518   151.39953766
 Q    227  93  92     2.086024927943    36.63516270   307.70199132
 Q    404 227  93     1.686712779343    76.90130860    48.81995946
 Q    404 227  93     0.903216474606    73.42140590    27.28684248
 Q    298 297 296     1.955249344713   126.93799817   226.78854491
 Q    407 298 297     1.451654228802   136.43366429   305.79470432
 Q    408 407 298     0.808640834982    26.67816704   167.95062395
 Q    207 206 163     2.460731598529   118.17664736    25.88945157
 Q    410 207 206     1.513208511739    80.69918902   285.99363615
 Q    410 207 206     0.824742384021    61.13246620   263.75367746
 Q    333 332 176     2.495115227800   144.54279036    58.82714151
 Q    413 333 332     1.584487298782    93.75915198    36.39385175
 Q    414 413 333     0.849529281426    22.63365447   170.61003445
 Q    307 305 129     2.200931620928    99.56632076   113.83722963
 Q    416 307 305     1.580885827630   144.90321319   131.73773285
 Q    417 416 307     0.849293824303    22.45920110   195.53539982
 Q    286 284  81     1.795494360893    91.36410052   273.45052101
 Q    419 286 284     1.600312469488   147.71363103   240.54156416
 Q    420 419 286     0.862206471792    24.14352728   152.92166576
 Q    356 240 239     2.331437324914    95.17988736    48.88161634
 Q    422 356 240     1.513836186646    82.85158729   192.46946106
 Q    422 356 240     0.817129120764    64.78490485   214.69609291
 Q    145 144 143     2.214610575248   114.54882117   264.01456474
 Q    425 145 144     1.506552355546   170.47198010   281.14763741
 Q    425 145 144     0.837317144217   162.17339267   122.27064864
 Q    348 347 247     3.460881390629   114.17599487   189.16866370
 Q    428 348 347     1.599281088489   105.95551549   120.06162644
 Q    428 348 347     0.850588031893   121.99843924   138.28810168
 Q    288 287 255     1.993815437798   138.16315767   145.46623572
 Q    431 288 287     1.532905737480    70.47462766    26.09938985
 Q    432 431 288     0.831203946093    23.96687904    78.39433203
 Q    232 231 230     1.920702996301   139.23502541   231.48904997
 Q    434 232 231     1.525155729754   143.10413106    67.31774186
 Q    435 434 232     0.837317144217    25.59743968   164.11389355
 Q    160 158 105     2.397290136800   125.95239598    77.65908699
 Q    437 160 158     1.499899996666   173.51665650   241.57708004
 Q    438 437 160     0.828311535595    27.67015136   313.85399568
 Q    271 270 269     3.693724407695    86.06088411    90.55058781
 Q    440 271 270     1.494958193395    85.80227488   286.68673720
 Q    440 271 270     0.811480129147   108.44993985   299.06621635
 Q    313 312 311     1.960867155113   133.05604679   205.80722307
 Q    443 313 312     1.581581486993   147.19573742   338.46937973
 Q    444 443 313     0.855102333057    22.96784863   147.45716820
 Q    390 389 250     1.978484268323   161.80384554   295.35282926
 Q    446 390 389     1.507647173579    95.07765123   330.24071138
 Q    446 390 389     0.832586331860   104.15390804   306.41378905
 Q    209 162 161     2.277037549098    44.63873238   233.90626690
 Q    449 209 162     1.580569517611    98.43290766   296.23123435
 Q    449 209 162     0.850646812725    88.81078495   317.80971948
 Q    384 383 152     2.589246994784   129.92959728   177.83677762
 Q    452 384 383     1.603277892319    64.25314097     4.11129900
 Q    453 452 384     0.867236991831    24.73051940   301.86309643
 Q    449 209 162     2.238079533886   111.76414457   111.26254313
 Q    455 449 209     1.527252434930    85.27266922    27.97882070
 Q    456 455 449     0.839761871009    24.59153108    55.41532825
 Q    385 383 152     2.035042997089   107.73229239    21.25387262
 Q    458 385 383     1.614280025274   150.53434009   228.24540080
 Q    458 385 383     0.875099994286   171.60846656   189.99415146
 Q    282 281 149     2.862271824967    83.48274948   243.37956440
 Q    461 282 281     1.611521020651   111.43422797    52.54238181
 Q    461 282 281     0.832406150866   135.82098920    53.93087303
 Q    303 302 304     2.495175344540   116.86211303   235.90698648
 Q    464 303 302     1.590785969262    76.27443287   202.94196659
 Q    464 303 302     0.856212590424    53.06773405   208.65118784
 Q    138 137 114     1.960484633962   130.48025590   265.08608743
 Q    467 138 137     1.565055909544    94.40384797    66.55164411
 Q    468 467 138     0.851234397801    23.48213431   274.27903452
 Q     86  29  16     1.735338583678   115.15092795   199.85418824
 Q    470  86  29     1.473363498937   127.97401999    57.19726517
 Q    470  86  29     0.828492607088   154.53143866    39.73282000
 Q    205 203 176     1.888226681307   100.91297822   284.05008269
 Q    473 205 203     1.624592256537   170.01132908   348.79456497
 Q    473 205 203     0.871607709925   167.64867672   180.38777449
 Q    190 189 188     1.983179265725   110.07683973   165.26987080
 Q    476 190 189     1.541784680168   125.52352878   160.38646337
 Q    477 476 190     0.842970936628    26.27463597   190.61567972
 Q    188 124 122     2.710535002541    50.26930914   121.45938585
 Q    479 188 124     1.399071120422    94.10553124     4.73956912
 Q    479 188 124     0.774144689318   105.16424692    31.92365266
 Q    113  87  86     2.260287592321    65.01207638    59.91267468
 Q    482 113  87     1.494155279748   116.79025104   307.20504317
 Q    483 482 113     0.818840643837    26.61834087   200.97415890
 Q    230 157 156     2.255371366316   116.62912723   187.04705339
 Q    485 230 157     1.645873628199   138.36819304   302.41110979
 Q    486 485 230     0.857729561109    21.54247703    21.97999753
 Q     42  41  21     2.187349994857   166.19144396   183.03005602
 Q    488  42  41     1.610900369359    65.50740345   149.60192979
 Q    488  42  41     0.857612966320    52.56447266   170.33192966
 Q    431 288 287     2.197703346678   104.39172411   267.40756846
 Q    491 431 288     1.626345596729    83.50022224   274.85037208
 Q    491 431 288     0.871837140755    60.98681327   271.46524253
 Q     72  71  24     2.154924592648   122.29060207   359.88687096
 Q    494  72  71     1.440173600647    90.68125909   149.68504645
 Q    494  72  71     0.800562302385    72.72840654   171.15806464
 Q    313 312 311     2.174649397029   105.45756492   123.67503349
 Q    497 313 312     1.595681672515   131.22010077   343.09639853
 Q    497 313 312     0.862148479092   149.41921751   315.85357831
 Q    265 263 182     3.576674433045   105.59254439   122.59897096
 Q    500 265 263     1.530032679390    47.02558333   106.63048569
 Q    501 500 265     0.832225930863    25.34187622   222.32410272
 Q     87  86  29     2.179472413223   160.11825622   281.35136840
 Q    503  87  86     1.502963738751    82.16926489   135.75178804
 Q    504 503  87     0.826075057123    25.17808103    38.23933181
 Q    499 497 313     2.111255550614    79.51946285   216.10113617
 Q    506 499 497     1.508476052180   150.95290781   312.82706785
 Q    507 506 499     0.811233628494    27.10791305   153.23303086
 Q    218  36  35     2.390167358157   137.14752249   160.71657606
 Q    509 218  36     1.426919759482    74.93254800   104.83566429
 Q    509 218  36     0.807650914690    51.44746357   122.11743043
 Q    136 134  97     2.334287899981   102.17881954   101.14554837
 Q    512 136 134     1.477497884939   118.31537087    45.58569398
 Q    513 512 136     0.815107354893    27.54574733   231.25673640
 Q     78  77  20     2.784977558258   160.17985644   210.36293127
 Q    515  78  77     1.465912684985    69.29359428    55.14378490
 Q    515  78  77     0.809567785920    42.54084232    59.02590861
 Q    165 164  94     2.303106597620   131.30524604   171.24839668
 Q    518 165 164     1.652422464142    73.23254746   181.61670607
 Q    519 518 165     0.896771988858    23.60083152   324.03282127
 Q    130 128  77     2.230896680709   104.67686552    57.37005910
 Q    521 130 128     1.521939552019   125.68770797   283.27357512
 Q    521 130 128     0.833906469576   138.69434822   253.23402675
 Q    108 107  79     2.125347030487   108.17509682     2.70182156
 Q    524 108 107     1.595274271089   120.20401070   129.33192737
 Q    524 108 107     0.854049178912   125.77717989   155.86349348
 Q    220 219 218     1.928341256106   118.14311176   134.92565836
 Q    527 220 219     1.490402630164   126.01237910   333.77053593
 Q    528 527 220     0.821035931004    25.04708675   216.14308456
 Q    301 299 300     2.174097513912   101.71233756   226.93008967
 Q    530 301 299     1.561601741802   130.42625821   315.05962613
 Q    530 301 299     0.832406150866   143.83850574   347.20966523
 Q    315 314 288     2.318318356050   120.86927657   275.89128240
 Q    533 315 314     1.453891330189    66.00073681   152.98266371
 Q    534 533 315     0.811972905952    26.62895788    41.86516900
 Q    166 164  94     1.713767778901    88.93455988    54.37826018
 Q    536 166 164     1.501299437154   149.20871933   336.17036006
 Q    537 536 166     0.814984662432    25.84004337   185.95946684
 Q    202 201 200     2.096330126674    93.77755054   244.76648883
 Q    539 202 201     1.661655800700   158.25906591   154.54283765
 Q    539 202 201     0.892188320928   152.71338159   102.77000808
 Q    508 507 506     1.969289211873   115.37431993   133.26691178
 Q    542 508 507     1.506585543539   146.92370455   279.27851113
 Q    542 508 507     0.840119039184   174.04183116   281.80764699
 Q    463 461 282     2.274840653760   122.33777401   240.58651020
 Q    545 463 461     1.557112712683   123.89736114   321.39693840
 Q    545 463 461     0.851410594249   147.85406982   322.00434923
 Q    317 199 198     2.287728130701   124.03654315   110.41351864
 Q    548 317 199     1.509867543859    60.16617552   300.48819146
 Q    549 548 317     0.845399313934    27.13979198   301.57423174
 Q    368 318 317     2.281249657534    92.58711266   298.96750140
 Q    551 368 318     1.504725888659    76.72026314   218.29197853
 Q    551 368 318     0.822253002427    62.31152733   240.83143411
 Q     96  95  57     2.356904749879   165.46182620   237.18784735
 Q    554  96  97     1.487212157024    72.17645299   189.84234939
 Q    555 554  96     0.820853214649    25.27676237    16.84871819
 Q    294 293 241     2.162059203630   135.89060578   343.63754473
 Q    557 294 293     1.478512766262    70.53151778    49.21618294
 Q    557 294 293     0.815904406165    66.45418897    78.07338978
 Q    408 407 298     2.470829820121   142.25162044    96.82511235
 Q    560 408 407     1.498432514330    72.88294327   165.95588182
 Q    561 560 408     0.816639455329    26.74164340    33.39403028
 Q    155  63  62     2.414663537638    95.94069186   298.87868935
 Q    563 155  63     1.582213639178    65.94816170    76.31311941
 Q    563 155  63     0.861684396981    46.77060483    96.91432635
 Q    371 186 185     2.665220441164    82.90274864   259.28246283
 Q    566 371 186     1.461574493483   137.28265824   200.98176707
 Q    566 371 186     0.804300938704   144.05275350   158.02071177
 Q    421 420 419     1.901052340153    79.88024165   115.25332068
 Q    569 421 420     1.497097191234   126.12272003   162.58827601
 Q    570 569 421     0.831925477432    27.01264659   202.60977301
 Q    465 464 303     2.304300327648   152.58915879   203.94467399
 Q    572 465 464     1.545865453395    66.82756897   250.52856995
 Q    572 465 464     0.822313808713    52.97553750   272.81832676
 Q    115 114 113     2.107534104113    83.10300426   148.46085190
 Q    575 115 114     1.487313013457   164.25832018   273.18361339
 Q    576 575 115     0.839404550857    27.74697263   131.48949960
 Q    271 270 269     2.118702433094    90.15004404   123.65041893
 Q    578 271 270     1.623360711610   167.44697749   127.60921950
 Q    579 578 271     0.860406880493    22.66337876   105.99783393
 Q    532 530 301     1.903207818395   105.36229816    42.09367542
 Q    581 532 530     1.605895388872   164.93423119    54.85593409
 Q    581 532 530     0.857146428564   173.54940191   227.44239077
 Q    397 396 395     1.907590102721   104.23532589   103.06855976
 Q    584 397 396     1.549096510873   135.05954281   291.59954688
 Q    584 397 396     0.834326075345   158.63713814   304.31553170
 Q    269  96  95     1.994141419258    82.28729107    59.97698771
 Q    587 269  96     1.546156525065    81.67534059   296.91673435
 Q    587 269  96     0.840178552452    62.79376322   280.97846364
 Q    235 234 233     1.963389925613   118.07802057   116.88265193
 Q    590 235 234     1.522038107276   157.81881669    52.90337320
 Q    590 235 234     0.842911620515   156.89367973   341.68680491
 Q    509 218  36     1.920676963990   144.91276198   273.32233299
 Q    593 509 218     1.539675290443    73.52011574    17.76656721
 Q    594 593 509     0.838868285251    23.60666361   262.10475285
 Q    533 315 314     2.454933807662   144.93940711   345.77984690
 Q    596 533 315     1.580442975877    58.76691779     5.33552850
 Q    596 533 315     0.859941858500    48.09130415    32.35043503
 Q    231 230 157     2.075692655477   115.21793915    12.98604691
 Q    599 231 230     1.531894252225    92.44952886   200.75433494
 Q    599 231 230     0.837436564762    70.69372241   189.32463350
 Q    532 530 301     1.972232237846    93.74397720   140.24873242
 Q    602 532 530     1.538960688257   140.06204075    89.71111389
 Q    602 532 530     0.832406150866   164.85789308   102.51131010
 Q    323 123 122     1.935174410744   154.35855797    43.02193918
 Q    605 323 123     1.655324741554    93.51685619   212.98297135
 Q    605 323 123     0.887580982221    82.28781075   231.57127965
 Q    430 428 348     2.391840295672   119.25046436   160.06650836
 Q    608 430 428     1.557722696760   135.72323200     9.47818812
 Q    608 430 428     0.836002392341   158.90643567     3.45971848
 Q    353 178 177     2.590540484146   104.82728104    54.68659819
 Q    611 353 178     1.549483785007    70.12555688   135.30740683
 Q    612 611 353     0.847466813510    25.24720633    52.08335640
 Q    353 178 177     2.106086417980    89.06506097   168.30043029
 Q    614 353 178     1.580316424011   118.50157945   241.47643130
 Q    614 353 178     0.858487041253   120.88865613   268.08984754
 Q    112 110  32     2.063395260245   117.80354103   328.55671087
 Q    617 112 110     1.494958193395   162.18641385   146.11609811
 Q    618 617 112     0.824439203338    27.79481111   159.92069466
 Q    409 408 407     1.878749584165   107.80306627   251.13909068
 Q    620 409 408     1.593016007453   158.21315138    60.66431267
 Q    621 620 409     0.863539228987    23.30463929   150.13217703
 Q    622 621 620     2.039558775814   111.96240128   223.02477223
 Q    623 622 621     1.598061325482   141.68998842    10.43317007
 Q    624 623 622     0.857438044409    22.33942237   183.62550375

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.109056279747     0.00000000     0.00000000
 H      1   2   0     2.027034096735   103.16204859     0.00000000
 C      1   2   3     2.939116516796   114.04243475   240.92816521
 H      4   1   2     2.021300400170   107.90652694   196.10902055
 H      4   1   2     2.038803447728   102.04615920   320.24546279
 C      4   1   2     2.788418821186   112.82608877    77.78529528
 H      7   4   1     2.170636537493   103.82459668   143.71765752
 H      7   4   1     2.103036811524   111.22118279    32.74980670
 C      7   4   1     2.861609483014   116.78381870   260.26498932
 H     10   7   4     2.095978051478   110.34713164   179.97831783
 H     10   7   4     2.138064575464   107.98808535    64.04816959
 O     10   7   4     2.659080372088   112.34221150   299.51764038
 H     13  10   7     1.873499306671   109.42705534   188.09636776
 O      1   2   3     2.672075426243   106.21207794   116.66903275
 H     15   1   2     1.852606390501   112.89040514   194.56791064
 O     15   1   2     4.935044311205   132.22406549    33.90744706
 H     17  15   1     1.896611092109    18.16518494   278.32124787
 H     17  15   1     1.808715709936   106.25836851   350.00741029
 O     14  13  10     3.240370659579   161.79370802   235.60099504
 H     20  14  13     1.821797925683   125.27231108   151.47531170
 H     20  14  13     1.809603956048    91.17249698    26.08497437
 O      3   1   2     6.210762538650   133.25126682   153.44864680
 H     23   3   1     1.830402429195    99.44862270    87.21504818
 H     23   3   1     1.930205162597    46.79346795   192.45657420
 O     17  15   1     5.789937079516    78.02334553    87.59256132
 H     26  17  15     1.915813264482    90.69726180   312.15617174
 H     26  17  15     1.822287906576    12.78591453   128.09602835
 O     16  15   1     3.659878029111   155.48353886   120.83090928
 H     29  16  15     1.849712746223    96.99909853   259.04437826
 H     29  16  15     1.848940342913    93.01899491   149.40459535
 O      8   7   4     4.599455210989   131.18583344    80.68285262
 H     32   8   7     1.867676673422    65.05832684    12.28104641
 H     32   8   7     1.791755371205   127.14830257   291.09995592
 O     19  17  15     5.199460493688    81.72550171   235.26456306
 H     35  19  17     1.795339283740   136.62320565    37.09090327
 H     35  19  17     1.820523358187    32.58672354    28.37133761
 O     28  26  27     5.208552835888    83.64710654    88.50897486
 H     38  28  26     1.751848492803    79.37542328   157.94989125
 H     38  28  26     1.855399290239    45.78388600    35.96447772
 O     21  20  14     3.414970939452   170.70687054   154.25503957
 H     41  21  20     1.822973658574   109.53060866   200.84967553
 H     41  21  20     1.878448612386   113.07326943    83.20853580
 O     19  17  15     4.246042635017   168.93398398   350.65053873
 H     44  19  17     1.879398907693    97.28081084    74.87341122
 H     44  19  17     1.818462554328    95.05197847   333.64824261
 O     12  10   7     5.912004510252   121.31884551    52.40528357
 H     47  12  10     1.971664577947    66.84745461    29.17097049
 H     47  12  10     1.758968617050    36.20961533   183.11629579
 O     31  29  16     4.313007531712   154.15353124     0.78022416
 H     50  31  29     1.766767612109   116.37960369    86.52065462
 H     50  31  29     1.861931730026   106.76359959   329.52775742
 O     11  10   7     4.997673644045   126.86790456     1.43946065
 H     53  11  10     1.788064420052    69.20275967   110.72543284
 H     53  11  10     1.771309568391   161.17998636   152.91654230
 O     52  50  31     4.858066545587   113.45516274   203.48532594
 H     56  52  50     1.824442259198    73.34383698    28.93503306
 H     56  52  50     1.803674052753    53.40770088   161.88374875
 O     25  23   3     3.790255509886   175.65780233   343.21397877
 H     59  25  23     1.739882663532   146.84918189     2.54074759
 H     59  25  23     1.847394567458    97.60511164   132.08724316
 O     46  44  19     2.974623423754   162.87690404   242.33299684
 H     62  46  44     1.851931611243    94.97583065   339.19294093
 H     62  46  44     1.852606390501   114.69814714   224.40202642
 O     43  41  21     5.920424819121   104.54470604    41.24653265
 H     65  43  41     1.907219617046    98.98277490   300.03119925
 H     65  43  41     1.765756701909    52.96492818    46.58971538
 O     48  47  12     3.444333691075   150.25315637   114.70054931
 H     68  48  47     1.840034400474   125.06915867   183.69224066
 H     68  48  47     1.796731096894   124.29309004    45.84379942
 O     24  23   3     3.611503467967   139.49951520   257.52927487
 H     71  24  23     1.828840985166   132.94112803   343.30714737
 H     71  24  23     1.877878204373   117.25786840   159.22905184
 O     66  65  43     3.360419810703   162.22038835   272.31335986
 H     74  66  65     1.787565058347   142.81910234   244.04964980
 H     74  66  65     1.815317783182   110.13383904    26.94508221
 O     20  14  13     5.747936837082    96.56602198   237.96855309
 H     77  20  14     1.814137088564    97.87346644   265.13388145
 H     77  20  14     1.796432941996    14.34983760    52.78872702
 O     23   3   1     5.194272455890   149.12702723   335.54465293
 H     80  23   3     1.910119621572   122.67111768   274.70101855
 H     80  23   3     1.830304877968    27.08949643   215.31372464
 O     27  26  17     4.316111323294   125.53563338   218.18847647
 H     83  27  26     1.769695986121   103.00409007   188.88888982
 H     83  27  26     1.895198416372    92.58476276   289.85681328
 O     29  16  15     5.353564454008   100.63094391    41.17511345
 H     86  29  16     1.799213799608   119.06381141    63.12637757
 H     86  29  16     1.740600881381    12.27164960   120.65018598
 O     51  50  31     3.518596988486   164.61161497   308.66604373
 H     89  51  50     1.804762660275   114.24083943    90.25010108
 H     89  51  50     1.805257264867   126.24271907   238.87788076
 Q     59  25  23     3.772122471441   103.15241045   235.42680052
 Q     92  59  25     2.783291397510   129.28143772   305.86628791
 Q     92  59  25     1.550036270102   155.91808394   292.40590013
 Q     57  56  52     4.062735395650   161.24304221   247.57773469
 Q     95  57  56     2.785920381021    87.74337183   244.15434618
 Q     95  57  56     1.565738173269    70.13495972   266.63859265
 Q     34  32   8    12.624912248032   131.55995667   164.40476398
 Q     98  34  32     3.001632330062    70.58923764   128.41714664
 Q     98  34  32     1.642757960147    55.57320276   150.60681728
 Q     39  38  28     7.771922323029    84.12284638   200.02147353
 Q    101  39  38     2.979900985590    83.69701338   161.31215830
 Q    101  39  38     1.608488884624   101.23760003   178.59899158
 Q     63  62  46     6.913763923757   105.85243871   204.02331313
 Q    104  63  62     2.755308837223   138.58365633    38.93477569
 Q    104  63  62     1.547615327665   111.00482631    32.18741374
 Q     79  77  78     7.366345415420    96.17187077   108.18622573
 Q    107  79  77     2.627602862438   116.33387468    86.43963189
 Q    107  79  77     1.454475446266    89.14442901   103.61156599
 Q     32   8   7    14.357417380448   130.63940227   139.79587511
 Q    110  32   8     3.019602607988    49.51101735   140.32338560
 Q    110  32   8     1.597461407932    30.68536942   161.01394934
 Q     87  86  29    10.647344916222   105.34720373   101.84158999
 Q    113  87  86     2.961147186523    90.42831870   166.46985907
 Q    114 113  87     1.600141714192    22.93013112   313.45253113
 Q    113  87  86     4.311434091127    45.22657767   329.97205635
 Q    116 113  87     3.009414825934   138.67854359    36.74377223
 Q    117 116 113     1.613476459027    22.34646320   314.61962623
 Q    108 107  79     9.447062066710   162.90020508    71.31440292
 Q    119 108 107     2.601583985091    81.94651441    89.60182652
 Q    120 119 108     1.490849009667    30.52327058    11.19921516
 Q    117 116 113     3.797409250543    84.84564056   193.72801814
 Q    122 117 116     2.966388532297    78.13994173   278.38368372
 Q    122 117 116     1.619661769338   102.25211140   284.82375947
 Q     43  41  21     4.946211505563   153.86547993   351.84160441
 Q    125  43  41     2.785407603475    64.95684385   227.66214745
 Q    126 125  43     1.539634000300    28.02395743   312.76502813
 Q     77  20  14     3.619454578166   111.88663151    17.89529292
 Q    128  77  20     2.702969034151   127.99035381   230.96204436
 Q    128  77  20     1.504796407659   149.86871645   257.66534215
 Q    113  87  86     4.879630024417   110.27003990   316.71696717
 Q    131 113  87     2.890107387348    64.72564768    86.13503116
 Q    131 113  87     1.584329981713    48.11353070    63.18924209
 Q     97  95  57     6.056122658699   100.47602045   124.47364882
 Q    134  97  95     3.048263566181    22.12060321   252.02492353
 Q    134  97  95     1.638186571551    44.05801133   250.64789714
 Q    114 113  87     5.272335913640   129.63023898    19.91681514
 Q    137 114 113     2.866098480561   133.37531559    79.99031607
 Q    137 114 113     1.560826847644   123.47644775   111.50955117
 Q     76  74  66     7.110017671004   130.59371859   190.53186789
 Q    140  76  74     3.050078862911   101.60778219   267.19677133
 Q    141 140  76     1.636550838171    22.19732380   291.82859999
 Q    142 141 140     3.352972769962   113.53581890   125.62852526
 Q    143 142 141     2.900960436125   133.39177466    15.69069949
 Q    144 143 142     1.595000503805    25.71291254   181.70612656
 Q    142 141 140     3.589932586787   110.60561730   244.24079327
 Q    146 142 141     2.807181652345   150.42358837   310.24097627
 Q    147 146 142     1.578911137342    29.13774280   147.89752941
 Q     36  35  19     6.624507669753   102.64382218    59.31864908
 Q    149  36  35     2.959639335814    93.55673558   352.88372460
 Q    150 149  36     1.602260443478    25.19434167   151.25869828
 Q     65  43  41     4.109926264555   149.76002660    31.80441406
 Q    152  65  43     2.811440016048   149.25134195   138.34368438
 Q    152  65  43     1.584893379185   163.32028566   203.24396840
 Q     63  62  46    10.365264121494   132.57318498   113.66160941
 Q    155  63  62     2.939116516796    86.01542953   165.45636916
 Q    156 155  63     1.580832435739    23.63997350   269.44082196
 Q    105 104  63     4.430873874029   126.00070840   211.41704159
 Q    158 105 104     2.753104641664    66.13398199   172.38057379
 Q    158 105 104     1.546576620814    49.67868464   198.13695899
 Q     55  53  11     4.857662235068   132.99466379   120.87765207
 Q    161  55  53     2.976423643860    66.44208597   265.19097602
 Q    162 161  55     1.616351153825    24.11791317   303.01001565
 Q     94  92  59     8.250921717901   134.09763240   210.98431930
 Q    164  94  92     2.885655738893   120.75661482   298.35646370
 Q    164  94  92     1.529978109821    96.33895367   295.46772444
 Q    126 125  43     4.495483318025   131.95885853   166.35914933
 Q    167 126 125     2.825630339717    79.48405821   325.96483177
 Q    167 126 125     1.562541854038    59.37624720   306.71058604
 Q    135 134  97     5.813265700209   112.26830082   155.82128407
 Q    170 135 134     2.859924292381    79.37754365   212.00586025
 Q    171 170 135     1.540793276122    24.14556944   100.74993586
 Q     72  71  24     9.359258587113    91.02448816   251.69319837
 Q    173  72  71     2.857550858983    64.69056510   312.97644336
 Q    174 173  72     1.567561715215    25.31512464   329.98965099
 Q    104  63  62     9.009912194068    79.34045609   141.16239114
 Q    176 104  63     2.854800207771   141.96581158   122.64447509
 Q    177 176 104     1.581735768633    25.60514516   310.26404418
 Q    159 158 105     4.730018864874   135.20403585   224.24565166
 Q    179 159 158     2.835470935940    64.76791431    47.73631257
 Q    179 159 158     1.572679090878    59.51408652    19.08633056
 Q    108 107  79    10.448989422935    83.03289168   280.73564758
 Q    182 108 107     2.875428050429   115.95185455   108.70891332
 Q    182 108 107     1.566764176769    91.86503922   104.13231674
 Q     91  89  51     6.058687145043   126.92404310   247.77042972
 Q    185  91  89     2.974323281137   119.15236733   240.35240187
 Q    185  91  89     1.600364870419   140.84945798   245.78371576
 Q    124 122 117     8.120986753905   106.38468971   151.42103836
 Q    188 124 122     2.916368491803   134.46457049   191.35530540
 Q    189 188 124     1.592199404906    24.04104780   206.23993398
 Q    149  36  35     6.658489653448    64.00975138   139.77517387
 Q    191 149  36     2.813154250830   159.34645959   287.28197578
 Q    191 149  36     1.506219607606   134.22984514   311.24693769
 Q    121 120 119     4.229104071900   111.81136189   183.72193486
 Q    194 121 120     3.099035630285   118.90549533   273.31247278
 Q    194 121 120     1.666605606933   139.06294773   285.86288065
 Q    151 150 149     4.573215331280    85.58375859   169.32313925
 Q    197 151 150     2.946639968436   168.22136468   322.07021610
 Q    198 197 151     1.593880654966    24.18957972   227.91024654
 Q    175 174 173     3.581566987787    99.91842107   227.89144291
 Q    200 175 174     2.847535754630   159.46270874   244.45258062
 Q    201 200 175     1.568017269342    26.15460161   178.35289592
 Q    176 104  63     5.346622692327    99.54718871   229.87499125
 Q    203 176 104     2.923278675206   130.19128117   136.08375351
 Q    203 176 104     1.572679090878   103.79105371   135.59586334
 Q    163 162 161     3.857402747610   116.19088587   244.84204036
 Q    206 163 162     3.009414825934   130.38252654   121.29934992
 Q    207 206 163     1.603597145972    22.87575233   170.64023060
 Q    162 161  55     6.781642354788   142.17582842   185.57072058
 Q    209 162 161     2.992755883536   161.87199193    78.88796935
 Q    209 162 161     1.601368688605   150.17544300    24.62757036
 Q    122 117 116     4.184026070987    81.64107776    65.00177874
 Q    212 122 117     3.106631599329    96.51512266   146.02926633
 Q    212 122 117     1.665212258164    75.48184441   143.43887696
 Q    161  55  53     4.151079290362   129.14835023   355.15796853
 Q    215 161  55     2.936989474324    85.83931611    63.92197367
 Q    215 161  55     1.583428128797    70.67519258    84.39695367
 Q     36  35  19     5.091505783861   164.41323114   315.00101557
 Q    218  36  35     3.126797303482    66.56664692    32.86077762
 Q    219 218  36     1.607267345718    24.41135292    44.90662515
 Q     36  35  19     4.865668669770    91.14308872   180.31777306
 Q    221  36  35     2.961147186523    67.80385818   193.01325192
 Q    222 221  36     1.609043823017    23.47494311   267.01406876
 Q     54  53  11     5.273317937917   128.22915851   239.48199207
 Q    224  54  53     2.674279640871   111.93520719   102.51099872
 Q    224  54  53     1.498613589697   141.06578517   102.06219133
 Q     93  92  59     6.812089212986   138.48913452    31.51340735
 Q    227  93  92     2.809406975908   126.56181157   189.61691912
 Q    228 227  93     1.565281955843    26.71281060   178.00206613
 Q    157 156 155     3.568631601623   104.89974146    99.59655513
 Q    230 157 156     2.866721396498   124.84234205   297.19039463
 Q    231 230 157     1.578571841939    25.02048751   169.53856637
 Q     90  89  51     3.859207575426    97.92165476    75.68048218
 Q    233  90  89     2.978702360794   149.34863008    50.88252764
 Q    234 233  90     1.605043984098    24.71151362   183.81866178
 Q    184 182 108     3.889256553530    88.86164317   311.07149094
 Q    236 184 182     3.103583936384   163.92749492   159.17964270
 Q    236 184 182     1.618338335832   175.10183510   313.13856187
 Q    100  98  34     3.888246416636   104.71693667     9.36279537
 Q    239 100  98     3.060422996584   130.64208927   323.05395588
 Q    239 100  98     1.645038890676   147.60484492   301.28442493
 Q    164  94  92     4.308617026504   133.52864056   108.18425275
 Q    242 164  94     3.031935877581    68.95905318   333.40675324
 Q    242 164  94     1.666926983560    72.38590416   307.25950093
 Q    218  36  35     7.111825570765   142.78450732   303.93217981
 Q    245 218  36     2.782264778859   118.42944740    28.90920971
 Q    245 218  36     1.537661225569   112.76998877     0.05862510
 Q    208 207 206     3.778176487378   116.09994975   235.67404652
 Q    248 208 207     3.035996626037   129.90267751   159.12414498
 Q    249 248 208     1.632618391547    23.04824356   208.61926551
 Q     80  23   3     6.382716118028   103.60859594   177.35949078
 Q    251  80  23     2.910975748645   127.24182968    61.09969402
 Q    252 251  80     1.602260443478    25.06447276   122.19588963
 Q     78  77  20     7.300533264584   147.64047968    63.61134421
 Q    254  78  77     2.864041896732    83.33075785   288.17531466
 Q    254  78  77     1.559911406599    86.04780835   313.83624157
 Q    124 122 117     4.304263525858    89.28972967   129.85269922
 Q    257 124 122     2.825567148422   142.10038666   209.80555355
 Q    257 124 122     1.523780290189   163.58761895   168.61822538
 Q    221  36  35     4.047941589960   105.06779585   323.28942863
 Q    260 221  36     2.935530040150    72.06454625    22.65514955
 Q    261 260 221     1.592535796911    23.55894150    94.80751703
 Q    182 108 107     5.522819596835    45.86221091   301.65584928
 Q    263 182 108     3.029402513180    70.07420409    76.95804313
 Q    263 182 108     1.658981521460    85.28944736    96.49435404
 Q    146 142 141     6.456146386716   104.31196042   194.60376557
 Q    266 146 142     2.987501030570   170.35675922   286.15403664
 Q    266 146 142     1.653591353461   148.30252946   235.32755376
 Q     96  95  57     6.446764077265   128.79245376    13.86154956
 Q    269  96  95     2.773008107755   140.10415638   167.00355116
 Q    270 269  96     1.532659931529    26.88581571    44.37042346
 Q    164  94  92     4.526120931096    32.98750604   130.91777728
 Q    272 164  94     2.921323468114    89.67348783   168.73344139
 Q    272 164  94     1.596455132929    87.18422003   192.46022558
 Q    187 185  91     6.578907229246   126.84576303   209.05446541
 Q    275 187 185     3.010660530641    14.64027244   317.37272805
 Q    276 275 187     1.604153776606    23.79006432   141.22670501
 Q     93  92  59     6.651889676588   101.29458292   314.45683336
 Q    278  93  92     2.786881584617    75.40840096   181.20596365
 Q    278  93  92     1.574721384764    79.43929911   152.68514688
 Q    149  36  35     7.920748261019   127.69109591   165.75485035
 Q    281 149  36     3.020075621910   120.41254261   275.19495423
 Q    282 281 149     1.642649265407    24.80834713    16.72587458
 Q     81  80  23     4.899240283783   167.97064474   190.87369110
 Q    284  81  80     2.840944155181    72.92679297   112.47715317
 Q    284  81  80     1.569496907061    48.16790861   104.16964752
 Q    255 254  78     8.684129481176   103.30213265   235.86973138
 Q    287 255 254     2.899174945371    82.74042410   115.17677290
 Q    288 287 255     1.561398725745    25.03822250   335.97658845
 Q     55  53  11     3.647563070526    83.49723873   203.79341371
 Q    290  55  53     2.687466963858   111.78609767   174.00528230
 Q    290  55  53     1.498613589697   127.05119124   201.23366126
 Q    241 239 100     4.002295409076    96.59661148   217.18590269
 Q    293 241 239     2.895847304955   139.31744162   102.84130512
 Q    293 241 239     1.588494391221   159.48415743   137.41442534
 Q    254  78  77     7.857125853767   123.64024989    94.15887252
 Q    296 254  78     3.084945356917   118.04528088   103.17015488
 Q    297 296 254     1.658766251035    21.92730611    36.62311631
 Q     44  19  17     3.140358693009   107.87988829   192.96613507
 Q    299  44  19     2.979900985590   161.73032818   351.28539327
 Q    299  44  19     1.610818341144   173.00701670   214.79549487
 Q    197 151 150     4.172402329411    58.44175451   251.97826196
 Q    302 197 151     2.852610295724   166.88265733   278.18364641
 Q    302 197 151     1.544843890740   158.29414525   194.21097987
 Q    129 128  77     4.959622149983   144.01731293   328.32194628
 Q    305 129 128     3.000144826957    67.60905754   232.61186732
 Q    305 129 128     1.641888200743    45.72826711   245.24915625
 Q    196 194 121     3.556201498726    95.03639920    88.67216792
 Q    308 196 194     3.058438702589   142.33272423    59.20031594
 Q    309 308 196     1.669602716419    25.49394829   221.55133164
 Q    101  39  38     4.508214884485    64.84989571    31.62111459
 Q    311 101  39     2.986544609391    83.43591085     1.03427726
 Q    312 311 101     1.629553261114    24.24706725   144.13668964
 Q    288 287 255     7.580534573984   153.01037086   251.89528257
 Q    314 288 287     2.696487560502    91.90920772   118.35671813
 Q    314 288 287     1.494437674917    86.02881095   144.69558615
 Q    199 198 197     6.502003641925    99.21632865   221.64721623
 Q    317 199 198     3.024329418079    25.67633175   272.98380856
 Q    317 199 198     1.634695028332    50.08715970   267.96892750
 Q    287 255 254     4.839248820524   109.01071103   302.29646531
 Q    320 287 255     2.961810397645    69.89883384   128.23393219
 Q    320 287 255     1.577100718357    49.21320009   141.41649657
 Q    123 122 117     4.329824050520   145.63496172   319.42129145
 Q    323 123 122     3.007693718858    74.58724029   158.96064230
 Q    324 323 123     1.628566815464    23.12849191   318.96518986
 Q    179 159 158     4.736243345973   130.16678398   188.97938437
 Q    326 179 159     3.161043591631    66.62111870    64.26377658
 Q    326 179 159     1.679731629414    64.02870182    40.76587246
 Q    241 239 100     3.864201160748   118.80523832   302.24208821
 Q    329 241 239     2.721008779254   120.53887180   189.27964340
 Q    329 241 239     1.536848170515   147.93463614   207.23815902
 Q    176 104  63     4.525016210058    40.21304283   254.01100688
 Q    332 176 104     2.835156062042    68.41707249    72.56586452
 Q    333 332 176     1.564254980146    25.25467565    11.48132565
 Q    201 200 175     6.472167174035   127.64250921   154.03447416
 Q    335 201 200     3.032642485292    77.19042995   279.17933290
 Q    336 335 201     1.623955479690    23.06091478   206.44200036
 Q    174 173  72     5.208107166708   126.30992964   164.07788866
 Q    338 174 173     2.855488118980    50.47049746   190.65593072
 Q    338 174 173     1.577213930426    25.55554476   198.95760894
 Q    111 110  32     4.334934545381   145.10064991   103.76559206
 Q    341 111 110     2.843017447519    81.57407133   195.36887161
 Q    341 111 110     1.578006187482    65.73531950   171.72615421
 Q    265 263 182     3.636237719838    93.46850834   210.86360394
 Q    344 265 263     3.069569128777   163.46924387   304.05722486
 Q    345 344 265     1.662422057151    23.15011274   104.03605382
 Q    247 245 218     5.790769660406   134.45889388   295.30424435
 Q    347 247 245     2.868776059434    46.76417201    91.23527983
 Q    348 347 247     1.578684948509    26.27362395   207.66709247
 Q    300 299  44     4.632026759337   146.56292152   348.97139336
 Q    350 300 299     2.874682799086    66.39834670   101.66339640
 Q    351 350 300     1.566536234063    24.88151075    67.21230166
 Q    178 177 176     6.312816758415   122.54941828   229.17889232
 Q    353 178 177     2.959699664592    11.94358126   246.26318697
 Q    353 178 177     1.647208269029    39.05494339   242.41592726
 Q    240 239 100     4.244696767830    98.83313551    28.69143080
 Q    356 240 239     2.910546351426    93.94308820   187.17882196
 Q    357 356 240     1.549805867088    25.18189075    25.64117455
 Q    119 108 107     5.499005640284    72.16835016   260.08285406
 Q    359 119 108     2.966027357532    59.05478466   323.01983387
 Q    359 119 108     1.590291839481    60.16542004   295.14719223
 Q    141 140  76     5.641141124927   128.50959246    87.43067874
 Q    362 141 140     2.851546017340    60.65679700   134.06228142
 Q    362 141 140     1.574040914563    37.63071559   149.72920273
 Q    311 101  39     4.606515127336    66.36224097   230.52093695
 Q    365 311 101     2.870082806364    87.70277408   289.88209686
 Q    366 365 311     1.569724419841    26.30032527   339.51452458
 Q    318 317 199     4.955011830498   135.23029467   183.98209700
 Q    368 318 317     2.898620603924    80.37020873   130.51617013
 Q    369 368 318     1.595224379236    25.42812840   247.96767202
 Q    186 185  91     5.859156750797   150.03148729   114.34961417
 Q    371 186 185     2.855300523268   122.09154802    67.24787519
 Q    371 186 185     1.585231321557   145.00523147    47.73179369
 Q    296 254  78     4.134097158913    80.44673042   347.26955103
 Q    374 296 254     2.811122450447    65.69047537   216.83874983
 Q    375 374 296     1.559567977672    26.22631714    65.37005046
 Q     47  12  10     3.121768089766   143.95954976   106.13758212
 Q    377  47  12     3.066892195363   144.27001802   189.10017207
 Q    377  47  12     1.663388425617   165.12839139   224.28817237
 Q    245 218  36     4.272494850918    55.29219884   162.42782260
 Q    380 245 218     2.958492855300    70.39595826   229.81245539
 Q    380 245 218     1.577779868917    60.80788698   204.54195166
 Q    152  65  43     5.299696429044    70.76607749    93.15259233
 Q    383 152  65     2.853298734907   132.04329626   263.03139549
 Q    383 152  65     1.539981874679   107.00271300   258.96418007
 Q    373 371 186     3.622610420472    93.83656851   262.91320505
 Q    386 373 371     2.935955783391   161.44402404   304.16139831
 Q    387 386 373     1.602706134848    25.52088438   152.50116417
 Q    250 249 248     3.270591335724    92.24604398   134.40035781
 Q    389 250 249     2.858800280082   147.83074616    62.19403657
 Q    390 389 250     1.557161854391    24.71399696   188.05583138
 Q    341 111 110     4.066644977415   150.02662797   345.46847178
 Q    392 341 111     2.988457145659    75.92719885   315.28131634
 Q    392 341 111     1.588831567662    57.04260254   329.56383418
 Q     24  23   3     5.462910309099   117.59137967   139.34888418
 Q    395  24  23     3.052595067951    72.35491614   244.82810020
 Q    396 395  24     1.633165130919    24.66309910   121.36408167
 Q     80  23   3     3.727457854298    89.40291081   141.57333574
 Q    398  80  23     2.901883534750   166.02373391   272.06974995
 Q    399 398  80     1.564254980146    23.33009544   155.65036640
 Q    324 323 123     3.413925070587   123.33267727    47.77008748
 Q    401 324 323     3.021257832721    82.06360236   125.71097726
 Q    401 324 323     1.623955479690    80.63227518   151.39953766
 Q    227  93  92     3.942015822345    36.63516270   307.70199132
 Q    404 227  93     3.187425219544    76.90130860    48.81995946
 Q    404 227  93     1.706831776652    73.42140590    27.28684248
 Q    298 297 296     3.694885785036   126.93799817   226.78854491
 Q    407 298 297     2.743228933585   136.43366429   305.79470432
 Q    408 407 298     1.528109718821    26.67816704   167.95062395
 Q    207 206 163     4.650108810306   118.17664736    25.88945157
 Q    410 207 206     2.859549670706    80.69918902   285.99363615
 Q    410 207 206     1.558537236836    61.13246620   263.75367746
 Q    333 332 176     4.715084453119   144.54279036    58.82714151
 Q    413 333 332     2.994247057374    93.75915198    36.39385175
 Q    414 413 333     1.605377684642    22.63365447   170.61003445
 Q    307 305 129     4.159158003041    99.56632076   113.83722963
 Q    416 307 305     2.987441263217   144.90321319   131.73773285
 Q    417 416 307     1.604932735164    22.45920110   195.53539982
 Q    286 284  81     3.392992617088    91.36410052   273.45052101
 Q    419 286 284     3.024152296032   147.71363103   240.54156416
 Q    420 419 286     1.629334102581    24.14352728   152.92166576
 Q    356 240 239     4.405778042489    95.17988736    48.88161634
 Q    422 356 240     2.860735804381    82.85158729   192.46946106
 Q    422 356 240     1.544150254295    64.78490485   214.69609291
 Q    145 144 143     4.185007480504   114.54882117   264.01456474
 Q    425 145 144     2.846971358395   170.47198010   281.14763741
 Q    425 145 144     1.582300089807   162.17339267   122.27064864
 Q    348 347 247     6.540118010273   114.17599487   189.16866370
 Q    428 348 347     3.022203268405   105.95551549   120.06162644
 Q    428 348 347     1.607378433069   121.99843924   138.28810168
 Q    288 287 255     3.767765139022   138.16315767   145.46623572
 Q    431 288 287     2.896772032954    70.47462766    26.09938985
 Q    432 431 288     1.570747819550    23.96687904    78.39433203
 Q    232 231 230     3.629602647611   139.23502541   231.48904997
 Q    434 232 231     2.882126640815   143.10413106    67.31774186
 Q    435 434 232     1.582300089807    25.59743968   164.11389355
 Q    160 158 105     4.530221822103   125.95239598    77.65908699
 Q    437 160 158     2.834400221969   173.51665650   241.57708004
 Q    438 437 160     1.565281955843    27.67015136   313.85399568
 Q    271 270 269     6.980127544724    86.06088411    90.55058781
 Q    440 271 270     2.825061567179    85.80227488   286.68673720
 Q    440 271 270     1.533475207206   108.44993985   299.06621635
 Q    313 312 311     3.705501908164   133.05604679   205.80722307
 Q    443 313 312     2.988755868897   147.19573742   338.46937973
 Q    444 443 313     1.615909225955    22.96784863   147.45716820
 Q    390 389 250     3.738793427401   161.80384554   295.35282926
 Q    446 390 389     2.849040264644    95.07765123   330.24071138
 Q    446 390 389     1.573360150061   104.15390804   306.41378905
 Q    209 162 161     4.302977364450    44.63873238   233.90626690
 Q    449 209 162     2.986843523908    98.43290766   296.23123435
 Q    449 209 162     1.607489512744    88.81078495   317.80971948
 Q    384 383 152     4.892967713221   129.92959728   177.83677762
 Q    452 384 383     3.029756133054    64.25314097     4.11129900
 Q    453 452 384     1.638840407766    24.73051940   301.86309643
 Q    449 209 162     4.229357384979   111.76414457   111.26254313
 Q    455 449 209     2.886088839382    85.27266922    27.97882070
 Q    456 455 449     1.586919953916    24.59153108    55.41532825
 Q    385 383 152     3.845673935252   107.73229239    21.25387262
 Q    458 385 383     3.050547151228   150.53434009   228.24540080
 Q    458 385 383     1.653699328997   171.60846656   189.99415146
 Q    282 281 149     5.408909870027    83.48274948   243.37956440
 Q    461 282 281     3.045333388088   111.43422797    52.54238181
 Q    461 282 281     1.573019657329   135.82098920    53.93087303
 Q    303 302 304     4.715198057293   116.86211303   235.90698648
 Q    464 303 302     3.006149819589    76.27443287   202.94196659
 Q    464 303 302     1.618007308316    53.06773405   208.65118784
 Q    138 137 114     3.704779047948   130.48025590   265.08608743
 Q    467 138 137     2.957527053314    94.40384797    66.55164411
 Q    468 467 138     1.608599887618    23.48213431   274.27903452
 Q     86  29  16     3.279314672777   115.15092795   199.85418824
 Q    470  86  29     2.784253508707   127.97401999    57.19726517
 Q    470  86  29     1.565624131375   154.53143866    39.73282000
 Q    205 203 176     3.568231306433   100.91297822   284.05008269
 Q    473 205 203     3.070034444144   170.01132908   348.79456497
 Q    473 205 203     1.647099867972   167.64867672   180.38777449
 Q    190 189 188     3.747665686691   110.07683973   165.26987080
 Q    476 190 189     2.913550802992   125.52352878   160.38646337
 Q    477 476 190     1.592984209083    26.27463597   190.61567972
 Q    188 124 122     5.122168831210    50.26930914   121.45938585
 Q    479 188 124     2.643861259477    94.10553124     4.73956912
 Q    479 188 124     1.462921450841   105.16424692    31.92365266
 Q    113  87  86     4.271324533387    65.01207638    59.91267468
 Q    482 113  87     2.823544280277   116.79025104   307.20504317
 Q    483 482 113     1.547384564176    26.61834087   200.97415890
 Q    230 157 156     4.262034212626   116.62912723   187.04705339
 Q    485 230 157     3.110250408339   138.36819304   302.41110979
 Q    486 485 230     1.620873967464    21.54247703    21.97999753
 Q     42  41  21     4.133492449313   166.19144396   183.03005602
 Q    488  42  41     3.044160527121    65.50740345   149.60192979
 Q    488  42  41     1.620653635244    52.56447266   170.33192966
 Q    431 288 287     4.153057448824   104.39172411   267.40756846
 Q    491 431 288     3.073347776927    83.50022224   274.85037208
 Q    491 431 288     1.647533429408    60.98681327   271.46524253
 Q     72  71  24     4.072217319357   122.29060207   359.88687096
 Q    494  72  71     2.721533690526    90.68125909   149.68504645
 Q    494  72  71     1.512843504649    72.72840654   171.15806464
 Q    313 312 311     4.109491797682   105.45756492   123.67503349
 Q    497 313 312     3.015401357971   131.22010077   343.09639853
 Q    497 313 312     1.629224512260   149.41921751   315.85357831
 Q    265 263 182     6.758935148654   105.59254439   122.59897096
 Q    500 265 263     2.891342739996    47.02558333   106.63048569
 Q    501 500 265     1.572679090878    25.34187622   222.32410272
 Q     87  86  29     4.118605977428   160.11825622   281.35136840
 Q    503  87  86     2.840189855454    82.16926489   135.75178804
 Q    504 503  87     1.561055624025    25.17808103    38.23933181
 Q    499 497 313     3.989694789382    79.51946285   216.10113617
 Q    506 499 497     2.850606618199   150.95290781   312.82706785
 Q    507 506 499     1.533009388481    27.10791305   153.23303086
 Q    218  36  35     4.516761721155   137.14752249   160.71657606
 Q    509 218  36     2.696487560502    74.93254800   104.83566429
 Q    509 218  36     1.526239040576    51.44746357   122.11743043
 Q    136 134  97     4.411164848691   102.17881954   101.14554837
 Q    512 136 134     2.792066365983   118.31537087    45.58569398
 Q    513 512 136     1.540329670492    27.54574733   231.25673640
 Q     78  77  20     5.262844874224   160.17985644   210.36293127
 Q    515  78  77     2.770173510863    69.29359428    55.14378490
 Q    515  78  77     1.529861402234    42.54084232    59.02590861
 Q    165 164  94     4.352240726729   131.30524604   171.24839668
 Q    518 165 164     3.122625914767    73.23254746   181.61670607
 Q    519 518 165     1.694653463513    23.60083152   324.03282127
 Q    130 128  77     4.215783759615   104.67686552    57.37005910
 Q    521 130 128     2.876048945699   125.68770797   283.27357512
 Q    521 130 128     1.575854848803   138.69434822   253.23402675
 Q    108 107  79     4.016323827163   108.17509682     2.70182156
 Q    524 108 107     3.014631480850   120.20401070   129.33192737
 Q    524 108 107     1.613919053044   125.77717989   155.86349348
 Q    220 219 218     3.644036866782   118.14311176   134.92565836
 Q    527 220 219     2.816452800286   126.01237910   333.77053593
 Q    528 527 220     1.551533055707    25.04708675   216.14308456
 Q    301 299 300     4.108448889733   101.71233756   226.93008967
 Q    530 301 299     2.950999622261   130.42625821   315.05962613
 Q    530 301 299     1.573019657329   143.83850574   347.20966523
 Q    315 314 288     4.380986784178   120.86927657   275.89128240
 Q    533 315 314     2.747456442541    66.00073681   152.98266371
 Q    534 533 315     1.534406420413    26.62895788    41.86516900
 Q    166 164  94     3.238551759262    88.93455988    54.37826018
 Q    536 166 164     2.837044781232   149.20871933   336.17036006
 Q    537 536 166     1.540097815343    25.84004337   185.95946684
 Q    202 201 200     3.961489825702    93.77755054   244.76648883
 Q    539 202 201     3.140074392165   158.25906591   154.54283765
 Q    539 202 201     1.685991586437   152.71338159   102.77000808
 Q    508 507 506     3.721417288926   115.37431993   133.26691178
 Q    542 508 507     2.847034074613   146.92370455   279.27851113
 Q    542 508 507     1.587594903951   174.04183116   281.80764699
 Q    463 461 282     4.298825833917   122.33777401   240.58651020
 Q    545 463 461     2.942516586619   123.89736114   321.39693840
 Q    545 463 461     1.608932850650   147.85406982   322.00434923
 Q    317 199 198     4.323179635892   124.03654315   110.41351864
 Q    548 317 199     2.853236156391    60.16617552   300.48819146
 Q    549 548 317     1.597573177140    27.13979198   301.57423174
 Q    368 318 317     4.310937095841    92.58711266   298.96750140
 Q    551 368 318     2.843519836186    76.72026314   218.29197853
 Q    551 368 318     1.553832987381    62.31152733   240.83143411
 Q     96  95  57     4.453904501009   165.46182620   237.18784735
 Q    554  96  97     2.810423679814    72.17645299   189.84234939
 Q    555 554  96     1.551187771836    25.27676237    16.84871819
 Q    294 293 241     4.085699780184   135.89060578   343.63754473
 Q    557 294 293     2.793984213742    70.53151778    49.21618294
 Q    557 294 293     1.541835879112    66.45418897    78.07338978
 Q    408 407 298     4.669191683555   142.25162044    96.82511235
 Q    560 408 407     2.831627082246    72.88294327   165.95588182
 Q    561 560 408     1.543224920726    26.74164340    33.39403028
 Q    155  63  62     4.563052791702    95.94069186   298.87868935
 Q    563 155  63     2.989950463401    65.94816170    76.31311941
 Q    563 155  63     1.628347524167    46.77060483    96.91432635
 Q    371 186 185     5.036536720329    82.90274864   259.28246283
 Q    566 371 186     2.761975517007   137.28265824   200.98176707
 Q    566 371 186     1.519908503406   144.05275350   158.02071177
 Q    421 420 419     3.592468289139    79.88024165   115.25332068
 Q    569 421 420     2.829103687295   126.12272003   162.58827601
 Q    570 569 421     1.572111316178    27.01264659   202.60977301
 Q    465 464 303     4.354496549560   152.58915879   203.94467399
 Q    572 465 464     2.921262346806    66.82756897   250.52856995
 Q    572 465 464     1.553947894609    52.97553750   272.81832676
 Q    115 114 113     3.982662274673    83.10300426   148.46085190
 Q    575 115 114     2.810614270852   164.25832018   273.18361339
 Q    576 575 115     1.586244716688    27.74697263   131.48949960
 Q    271 270 269     4.003767357821    90.15004404   123.65041893
 Q    578 271 270     3.067707161511   167.44697749   127.60921950
 Q    579 578 271     1.625933367874    22.66337876   105.99783393
 Q    532 530 301     3.596541552704   105.36229816    42.09367542
 Q    581 532 530     3.034702484695   164.93423119    54.85593409
 Q    581 532 530     1.619772006655   173.54940191   227.44239077
 Q    397 396 395     3.604822869922   104.23532589   103.06855976
 Q    584 397 396     2.927368160564   135.05954281   291.59954688
 Q    584 397 396     1.576647788791   158.63713814   304.31553170
 Q    269  96  95     3.768381154707    82.28729107    59.97698771
 Q    587 269  96     2.921812392548    81.67534059   296.91673435
 Q    587 269  96     1.587707367728    62.79376322   280.97846364
 Q    235 234 233     3.710269253509   118.07802057   116.88265193
 Q    590 235 234     2.876235188143   157.81881669    52.90337320
 Q    590 235 234     1.592872117874   156.89367973   341.68680491
 Q    509 218  36     3.629553453672   144.91276198   273.32233299
 Q    593 509 218     2.909564634102    73.52011574    17.76656721
 Q    594 593 509     1.585231321557    23.60666361   262.10475285
 Q    533 315 314     4.639152573385   144.93940711   345.77984690
 Q    596 533 315     2.986604394688    58.76691779     5.33552850
 Q    596 533 315     1.625054603660    48.09130415    32.35043503
 Q    231 230 157     3.922490657043   115.21793915    12.98604691
 Q    599 231 230     2.894860602833    92.44952886   200.75433494
 Q    599 231 230     1.582525761932    70.69372241   189.32463350
 Q    532 530 301     3.726978802020    93.74397720   140.24873242
 Q    602 532 530     2.908214231676   140.06204075    89.71111389
 Q    602 532 530     1.573019657329   164.85789308   102.51131010
 Q    323 123 122     3.656949657679   154.35855797    43.02193918
 Q    605 323 123     3.128110424241    93.51685619   212.98297135
 Q    605 323 123     1.677284978074    82.28781075   231.57127965
 Q    430 428 348     4.519923114897   119.25046436   160.06650836
 Q    608 430 428     2.943669289469   135.72323200     9.47818812
 Q    608 430 428     1.579815568828   158.90643567     3.45971848
 Q    353 178 177     4.895412053872   104.82728104    54.68659819
 Q    611 353 178     2.928100002615    70.12555688   135.30740683
 Q    612 611 353     1.601480185120    25.24720633    52.08335640
 Q    353 178 177     3.979926544353    89.06506097   168.30043029
 Q    614 353 178     2.986365246319   118.50157945   241.47643130
 Q    614 353 178     1.622305397489   120.88865613   268.08984754
 Q    112 110  32     3.899251947894   117.80354103   328.55671087
 Q    617 112 110     2.825061567179   162.18641385   146.11609811
 Q    618 617 112     1.557964308376    27.79481111   159.92069466
 Q    409 408 407     3.550322188290   107.80306627   251.13909068
 Q    620 409 408     3.010363981038   158.21315138    60.66431267
 Q    621 620 409     1.631852648684    23.30463929   150.13217703
 Q    622 621 620     3.854207520324   111.96240128   223.02477223
 Q    623 622 621     3.019898250371   141.68998842    10.43317007
 Q    624 623 622     1.620323080738    22.33942237   183.62550375

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final012.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2452
Number of shells                            ...    980
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2179
   # of shells in Aux-J                     ...    765
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.3 sec) Dimension = 980
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 794
Organizing shell pair data                  ... done (  2.1 sec)
Shell pair information
Total number of shell pairs                 ...    480690
Shell pairs after pre-screening             ...    201278
Total number of primitive shell pairs       ...    675976
Primitive shell pairs kept                  ...    239703
          la=0 lb=0:  53256 shell pairs
          la=1 lb=0:  57499 shell pairs
          la=1 lb=1:  15586 shell pairs
          la=2 lb=0:  30160 shell pairs
          la=2 lb=1:  17050 shell pairs
          la=2 lb=2:   4590 shell pairs
          la=3 lb=0:  11868 shell pairs
          la=3 lb=1:   6884 shell pairs
          la=3 lb=2:   3624 shell pairs
          la=3 lb=3:    761 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4126.696765736637 Eh

SHARK setup successfully completed in   6.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 280.6 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2179
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final012.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  300
 Basis Dimension        Dim             .... 2266
 Nuclear Repulsion      ENuc            ....   4126.6967657366 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                        ... 4.027e-06
Time for diagonalization                   ...    0.831 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.953 sec
Total time needed                          ...    1.817 sec

Time for model grid setup =    1.737 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    299.965674559
     EX              =   -259.630035381
     EC              =    -10.226265722
     EX+EC           =   -269.856301103
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.9 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                  ...   388225
Total number of batches                      ...     6238
Average number of points per batch           ...       62
Average number of grid points per atom       ...      621
Time for grid setup =    6.019 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                  ...    49409
Total number of batches                      ...      990
Average number of points per batch           ...       49
Average number of grid points per atom       ...       79
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                  ...   107885
Total number of batches                      ...     1862
Average number of points per batch           ...       57
Average number of grid points per atom       ...      173
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                  ...   230731
Total number of batches                      ...     3772
Average number of points per batch           ...       61
Average number of grid points per atom       ...      369
UseSFitting                                  ... on

Time for X-Grid setup             =   10.503 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.190 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2389.3436626185   0.000000000000 2.07640779  0.00175106  0.4031493 0.7000
  1  -2390.7160091845  -1.372346566050 1.54284838  0.00126278  0.1575208 0.7000
                               ***Turning on DIIS***
  2  -2391.1527392430  -0.436730058509 1.06875492  0.00097144  0.0336968 0.0000
  3  -2391.9421121703  -0.789372927273 1.33197893  0.00107734  0.0932702 0.0000
  4  -2392.0905771713  -0.148465000998 0.35016210  0.00027933  0.0169166 0.0000
  5  -2392.0953970501  -0.004819878775 0.08716418  0.00007245  0.0047508 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  -2392.09570694  -0.0003098897  0.000144  0.000144  0.009086  0.000015
               *** Restarting incremental Fock matrix formation ***
  7  -2392.09584554  -0.0001386025  0.000077  0.000268  0.010668  0.000038
  8  -2392.09584707  -0.0000015250  0.000083  0.000064  0.002380  0.000008
  9  -2392.09585273  -0.0000056654  0.000012  0.000044  0.003812  0.000009
 10  -2392.09585283  -0.0000001005  0.000013  0.000012  0.002067  0.000002
 11  -2392.09585294  -0.0000001087  0.000003  0.000008  0.003477  0.000003
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -52.782491963 Eh
New exchange energy                            =    -52.782584031 Eh
Exchange energy change after final integration =     -0.000092068 Eh
Total energy after final integration           =  -2392.095945011 Eh
Final COS-X integration done in                =    62.480 sec

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

Total Energy       :        -2392.09594501 Eh          -65092.23989 eV

Components:
Nuclear Repulsion  :         4126.69676574 Eh          112293.12787 eV
Electronic Energy  :        -6518.79271075 Eh         -177385.36776 eV
One Electron Energy:       -11628.76249093 Eh         -316434.71461 eV
Two Electron Energy:         5109.96978019 Eh          139049.34685 eV
Max COSX asymmetry :            0.00001080 Eh               0.00029 eV

Virial components:
Potential Energy   :        -4599.73430069 Eh         -125165.13359 eV
Kinetic Energy     :         2207.63835568 Eh           60072.89370 eV
Virial Ratio       :            2.08355426


DFT components:
N(Alpha)           :      149.999800712341 electrons
N(Beta)            :      149.999800712341 electrons
N(Total)           :      299.999601424682 electrons
E(X)               :     -210.218864767908 Eh       
E(C)               :      -12.143726646147 Eh       
E(XC)              :     -222.362591414055 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -9.5133e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3514e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0371e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.1135e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final012.orca.gbw) ****
             **** DENSITY final012.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final012.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final012.orca.gbw) ****
             **** DENSITY final012.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.177229      -521.8389 
   1   2.0000     -19.156969      -521.2876 
   2   2.0000     -19.156206      -521.2669 
   3   2.0000     -19.151818      -521.1475 
   4   2.0000     -19.151358      -521.1350 
   5   2.0000     -19.150783      -521.1193 
   6   2.0000     -19.149143      -521.0747 
   7   2.0000     -19.148463      -521.0562 
   8   2.0000     -19.140647      -520.8435 
   9   2.0000     -19.137990      -520.7712 
  10   2.0000     -19.137538      -520.7589 
  11   2.0000     -19.137469      -520.7570 
  12   2.0000     -19.133385      -520.6459 
  13   2.0000     -19.133028      -520.6362 
  14   2.0000     -19.132045      -520.6094 
  15   2.0000     -19.131381      -520.5913 
  16   2.0000     -19.130997      -520.5809 
  17   2.0000     -19.129522      -520.5408 
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 1345   0.0000       3.616474        98.4093 
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 1347   0.0000       3.621714        98.5518 
 1348   0.0000       3.626169        98.6731 
 1349   0.0000       3.627912        98.7205 
 1350   0.0000       3.630285        98.7851 
 1351   0.0000       3.632207        98.8374 
 1352   0.0000       3.635753        98.9339 
 1353   0.0000       3.639688        99.0410 
 1354   0.0000       3.642068        99.1057 
 1355   0.0000       3.644044        99.1595 
 1356   0.0000       3.644130        99.1618 
 1357   0.0000       3.647994        99.2670 
 1358   0.0000       3.654437        99.4423 
 1359   0.0000       3.657589        99.5281 
 1360   0.0000       3.658182        99.5442 
 1361   0.0000       3.662362        99.6579 
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 1363   0.0000       3.668864        99.8349 
 1364   0.0000       3.672343        99.9295 
 1365   0.0000       3.677206       100.0619 
 1366   0.0000       3.679024       100.1113 
 1367   0.0000       3.685343       100.2833 
 1368   0.0000       3.688106       100.3585 
 1369   0.0000       3.690224       100.4161 
 1370   0.0000       3.693173       100.4963 
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 1372   0.0000       3.698748       100.6481 
 1373   0.0000       3.701754       100.7299 
 1374   0.0000       3.704774       100.8120 
 1375   0.0000       3.707570       100.8881 
 1376   0.0000       3.712141       101.0125 
 1377   0.0000       3.716146       101.1215 
 1378   0.0000       3.718170       101.1766 
 1379   0.0000       3.721194       101.2588 
 1380   0.0000       3.722930       101.3061 
 1381   0.0000       3.726010       101.3899 
 1382   0.0000       3.727320       101.4255 
 1383   0.0000       3.731721       101.5453 
 1384   0.0000       3.736598       101.6780 
 1385   0.0000       3.738729       101.7360 
 1386   0.0000       3.744980       101.9061 
 1387   0.0000       3.746580       101.9496 
 1388   0.0000       3.752998       102.1243 
 1389   0.0000       3.759583       102.3035 
 1390   0.0000       3.760838       102.3376 
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 1392   0.0000       3.765788       102.4723 
 1393   0.0000       3.770024       102.5876 
 1394   0.0000       3.774749       102.7161 
 1395   0.0000       3.775149       102.7270 
 1396   0.0000       3.779107       102.8347 
 1397   0.0000       3.779664       102.8499 
 1398   0.0000       3.784028       102.9686 
 1399   0.0000       3.785082       102.9973 
 1400   0.0000       3.791885       103.1824 
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 1402   0.0000       3.800204       103.4088 
 1403   0.0000       3.802816       103.4799 
 1404   0.0000       3.806641       103.5840 
 1405   0.0000       3.809926       103.6733 
 1406   0.0000       3.813435       103.7689 
 1407   0.0000       3.815894       103.8358 
 1408   0.0000       3.816550       103.8536 
 1409   0.0000       3.819362       103.9301 
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 1414   0.0000       3.836034       104.3838 
 1415   0.0000       3.837206       104.4157 
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 1417   0.0000       3.844542       104.6153 
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 1420   0.0000       3.854132       104.8763 
 1421   0.0000       3.858539       104.9962 
 1422   0.0000       3.860533       105.0505 
 1423   0.0000       3.862614       105.1071 
 1424   0.0000       3.863813       105.1397 
 1425   0.0000       3.869670       105.2991 
 1426   0.0000       3.873715       105.4091 
 1427   0.0000       3.878548       105.5407 
 1428   0.0000       3.883160       105.6662 
 1429   0.0000       3.884049       105.6903 
 1430   0.0000       3.887754       105.7912 
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 1432   0.0000       3.891442       105.8915 
 1433   0.0000       3.894665       105.9792 
 1434   0.0000       3.895006       105.9885 
 1435   0.0000       3.901171       106.1563 
 1436   0.0000       3.902911       106.2036 
 1437   0.0000       3.906043       106.2888 
 1438   0.0000       3.909393       106.3800 
 1439   0.0000       3.913526       106.4925 
 1440   0.0000       3.915545       106.5474 
 1441   0.0000       3.917068       106.5888 
 1442   0.0000       3.919282       106.6491 
 1443   0.0000       3.921330       106.7048 
 1444   0.0000       3.926350       106.8414 
 1445   0.0000       3.928735       106.9063 
 1446   0.0000       3.930552       106.9558 
 1447   0.0000       3.932150       106.9992 
 1448   0.0000       3.933235       107.0288 
 1449   0.0000       3.934788       107.0710 
 1450   0.0000       3.937396       107.1420 
 1451   0.0000       3.940963       107.2391 
 1452   0.0000       3.941911       107.2648 
 1453   0.0000       3.946680       107.3946 
 1454   0.0000       3.948133       107.4342 
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 1467   0.0000       3.982346       108.3651 
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 1469   0.0000       3.987062       108.4935 
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 1473   0.0000       3.994096       108.6849 
 1474   0.0000       3.995629       108.7266 
 1475   0.0000       4.001598       108.8890 
 1476   0.0000       4.002044       108.9012 
 1477   0.0000       4.004735       108.9744 
 1478   0.0000       4.006549       109.0237 
 1479   0.0000       4.008174       109.0679 
 1480   0.0000       4.010758       109.1383 
 1481   0.0000       4.012357       109.1818 
 1482   0.0000       4.016449       109.2931 
 1483   0.0000       4.017175       109.3129 
 1484   0.0000       4.018630       109.3525 
 1485   0.0000       4.023771       109.4924 
 1486   0.0000       4.026695       109.5719 
 1487   0.0000       4.031406       109.7001 
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 1491   0.0000       4.038440       109.8915 
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 1493   0.0000       4.042923       110.0135 
 1494   0.0000       4.044278       110.0504 
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 1496   0.0000       4.049065       110.1807 
 1497   0.0000       4.052233       110.2669 
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 1499   0.0000       4.055431       110.3539 
 1500   0.0000       4.056027       110.3701 
 1501   0.0000       4.060192       110.4835 
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 1503   0.0000       4.064169       110.5917 
 1504   0.0000       4.066315       110.6501 
 1505   0.0000       4.066941       110.6671 
 1506   0.0000       4.071601       110.7939 
 1507   0.0000       4.075814       110.9085 
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 1509   0.0000       4.081401       111.0606 
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 1513   0.0000       4.088246       111.2468 
 1514   0.0000       4.091238       111.3283 
 1515   0.0000       4.094811       111.4255 
 1516   0.0000       4.096809       111.4799 
 1517   0.0000       4.100007       111.5669 
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 1520   0.0000       4.107092       111.7597 
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 1522   0.0000       4.110630       111.8559 
 1523   0.0000       4.112184       111.8982 
 1524   0.0000       4.114661       111.9656 
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 1526   0.0000       4.118792       112.0780 
 1527   0.0000       4.120734       112.1309 
 1528   0.0000       4.123584       112.2084 
 1529   0.0000       4.125723       112.2666 
 1530   0.0000       4.128035       112.3295 
 1531   0.0000       4.132857       112.4607 
 1532   0.0000       4.135797       112.5408 
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 1535   0.0000       4.141232       112.6887 
 1536   0.0000       4.146625       112.8354 
 1537   0.0000       4.149392       112.9107 
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 1540   0.0000       4.155958       113.0894 
 1541   0.0000       4.157951       113.1436 
 1542   0.0000       4.161053       113.2280 
 1543   0.0000       4.163026       113.2817 
 1544   0.0000       4.164530       113.3226 
 1545   0.0000       4.170120       113.4747 
 1546   0.0000       4.174040       113.5814 
 1547   0.0000       4.177520       113.6761 
 1548   0.0000       4.179543       113.7311 
 1549   0.0000       4.185416       113.8910 
 1550   0.0000       4.187452       113.9464 
 1551   0.0000       4.189240       113.9950 
 1552   0.0000       4.191109       114.0459 
 1553   0.0000       4.192144       114.0740 
 1554   0.0000       4.196140       114.1828 
 1555   0.0000       4.197800       114.2279 
 1556   0.0000       4.199895       114.2850 
 1557   0.0000       4.200714       114.3072 
 1558   0.0000       4.205897       114.4483 
 1559   0.0000       4.210032       114.5608 
 1560   0.0000       4.211079       114.5893 
 1561   0.0000       4.213983       114.6683 
 1562   0.0000       4.218750       114.7980 
 1563   0.0000       4.220277       114.8396 
 1564   0.0000       4.224542       114.9556 
 1565   0.0000       4.227548       115.0374 
 1566   0.0000       4.230111       115.1072 
 1567   0.0000       4.234410       115.2241 
 1568   0.0000       4.237894       115.3190 
 1569   0.0000       4.239941       115.3747 
 1570   0.0000       4.247111       115.5698 
 1571   0.0000       4.249715       115.6406 
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 1573   0.0000       4.257569       115.8543 
 1574   0.0000       4.261622       115.9646 
 1575   0.0000       4.266495       116.0972 
 1576   0.0000       4.272821       116.2694 
 1577   0.0000       4.273323       116.2830 
 1578   0.0000       4.274640       116.3189 
 1579   0.0000       4.278709       116.4296 
 1580   0.0000       4.282053       116.5206 
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 1582   0.0000       4.290377       116.7471 
 1583   0.0000       4.294929       116.8710 
 1584   0.0000       4.298557       116.9697 
 1585   0.0000       4.300072       117.0109 
 1586   0.0000       4.303022       117.0912 
 1587   0.0000       4.304117       117.1210 
 1588   0.0000       4.309178       117.2587 
 1589   0.0000       4.314500       117.4035 
 1590   0.0000       4.315108       117.4201 
 1591   0.0000       4.318351       117.5083 
 1592   0.0000       4.325465       117.7019 
 1593   0.0000       4.327764       117.7644 
 1594   0.0000       4.330528       117.8397 
 1595   0.0000       4.333000       117.9069 
 1596   0.0000       4.336421       118.0000 
 1597   0.0000       4.338198       118.0484 
 1598   0.0000       4.341299       118.1328 
 1599   0.0000       4.346694       118.2795 
 1600   0.0000       4.350316       118.3781 
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 1602   0.0000       4.356250       118.5396 
 1603   0.0000       4.363018       118.7237 
 1604   0.0000       4.365980       118.8044 
 1605   0.0000       4.372213       118.9740 
 1606   0.0000       4.377902       119.1288 
 1607   0.0000       4.382093       119.2428 
 1608   0.0000       4.388305       119.4118 
 1609   0.0000       4.397974       119.6750 
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 1615   0.0000       4.422660       120.3467 
 1616   0.0000       4.427238       120.4713 
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 1619   0.0000       4.445744       120.9748 
 1620   0.0000       4.448019       121.0368 
 1621   0.0000       4.456115       121.2571 
 1622   0.0000       4.461316       121.3986 
 1623   0.0000       4.463731       121.4643 
 1624   0.0000       4.471726       121.6819 
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 1626   0.0000       4.483530       122.0031 
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 1629   0.0000       4.503851       122.5560 
 1630   0.0000       4.509589       122.7121 
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 1634   0.0000       4.538881       123.5092 
 1635   0.0000       4.541465       123.5795 
 1636   0.0000       4.544670       123.6668 
 1637   0.0000       4.551671       123.8573 
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 1645   0.0000       4.602991       125.2538 
 1646   0.0000       4.611246       125.4784 
 1647   0.0000       4.624542       125.8402 
 1648   0.0000       4.635241       126.1313 
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 1650   0.0000       4.639184       126.2386 
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 1656   0.0000       4.672265       127.1388 
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 1658   0.0000       4.680250       127.3561 
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 1704   0.0000       4.832647       131.5030 
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 1707   0.0000       4.838647       131.6663 
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 1714   0.0000       4.858702       132.2120 
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 1716   0.0000       4.863768       132.3499 
 1717   0.0000       4.870009       132.5197 
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 1722   0.0000       4.887600       132.9984 
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 1740   0.0000       4.961514       135.0097 
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 1742   0.0000       4.969408       135.2245 
 1743   0.0000       4.974548       135.3643 
 1744   0.0000       4.983149       135.5984 
 1745   0.0000       4.988358       135.7401 
 1746   0.0000       4.991371       135.8221 
 1747   0.0000       4.998296       136.0105 
 1748   0.0000       5.002839       136.1342 
 1749   0.0000       5.006022       136.2208 
 1750   0.0000       5.009486       136.3150 
 1751   0.0000       5.015372       136.4752 
 1752   0.0000       5.018787       136.5681 
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 1754   0.0000       5.027247       136.7983 
 1755   0.0000       5.030252       136.8801 
 1756   0.0000       5.035699       137.0283 
 1757   0.0000       5.043882       137.2510 
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 1759   0.0000       5.048812       137.3852 
 1760   0.0000       5.049893       137.4146 
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 1762   0.0000       5.059362       137.6722 
 1763   0.0000       5.063903       137.7958 
 1764   0.0000       5.066708       137.8721 
 1765   0.0000       5.068707       137.9265 
 1766   0.0000       5.072885       138.0402 
 1767   0.0000       5.075324       138.1066 
 1768   0.0000       5.082717       138.3078 
 1769   0.0000       5.084704       138.3618 
 1770   0.0000       5.086018       138.3976 
 1771   0.0000       5.093693       138.6064 
 1772   0.0000       5.100761       138.7988 
 1773   0.0000       5.105338       138.9233 
 1774   0.0000       5.108207       139.0014 
 1775   0.0000       5.121121       139.3528 
 1776   0.0000       5.123202       139.4094 
 1777   0.0000       5.125420       139.4698 
 1778   0.0000       5.129093       139.5697 
 1779   0.0000       5.139359       139.8491 
 1780   0.0000       5.143351       139.9577 
 1781   0.0000       5.146950       140.0556 
 1782   0.0000       5.152854       140.2163 
 1783   0.0000       5.158506       140.3701 
 1784   0.0000       5.161753       140.4584 
 1785   0.0000       5.167322       140.6100 
 1786   0.0000       5.181245       140.9889 
 1787   0.0000       5.182944       141.0351 
 1788   0.0000       5.193152       141.3128 
 1789   0.0000       5.198512       141.4587 
 1790   0.0000       5.209059       141.7457 
 1791   0.0000       5.215373       141.9175 
 1792   0.0000       5.227595       142.2501 
 1793   0.0000       5.231354       142.3524 
 1794   0.0000       5.233460       142.4097 
 1795   0.0000       5.240762       142.6084 
 1796   0.0000       5.246100       142.7537 
 1797   0.0000       5.252585       142.9301 
 1798   0.0000       5.261195       143.1644 
 1799   0.0000       5.262489       143.1996 
 1800   0.0000       5.267853       143.3456 
 1801   0.0000       5.273789       143.5071 
 1802   0.0000       5.282120       143.7338 
 1803   0.0000       5.292717       144.0221 
 1804   0.0000       5.297367       144.1487 
 1805   0.0000       5.299446       144.2053 
 1806   0.0000       5.302791       144.2963 
 1807   0.0000       5.304572       144.3447 
 1808   0.0000       5.313974       144.6006 
 1809   0.0000       5.317686       144.7016 
 1810   0.0000       5.322527       144.8333 
 1811   0.0000       5.327245       144.9617 
 1812   0.0000       5.331719       145.0834 
 1813   0.0000       5.335203       145.1783 
 1814   0.0000       5.349069       145.5556 
 1815   0.0000       5.356609       145.7607 
 1816   0.0000       5.364063       145.9636 
 1817   0.0000       5.374799       146.2557 
 1818   0.0000       5.378155       146.3470 
 1819   0.0000       5.386599       146.5768 
 1820   0.0000       5.391460       146.7091 
 1821   0.0000       5.396449       146.8448 
 1822   0.0000       5.398288       146.8949 
 1823   0.0000       5.407356       147.1416 
 1824   0.0000       5.416366       147.3868 
 1825   0.0000       5.418217       147.4372 
 1826   0.0000       5.437102       147.9511 
 1827   0.0000       5.456331       148.4743 
 1828   0.0000       5.465416       148.7215 
 1829   0.0000       5.482660       149.1908 
 1830   0.0000       5.485320       149.2631 
 1831   0.0000       5.495166       149.5311 
 1832   0.0000       5.509792       149.9291 
 1833   0.0000       5.517090       150.1276 
 1834   0.0000       5.528916       150.4495 
 1835   0.0000       5.544905       150.8845 
 1836   0.0000       5.574244       151.6829 
 1837   0.0000       5.583145       151.9251 
 1838   0.0000       5.585186       151.9806 
 1839   0.0000       5.604749       152.5130 
 1840   0.0000       5.631434       153.2391 
 1841   0.0000       5.634204       153.3145 
 1842   0.0000       5.647159       153.6670 
 1843   0.0000       5.662553       154.0859 
 1844   0.0000       5.665564       154.1678 
 1845   0.0000       5.674428       154.4090 
 1846   0.0000       5.677013       154.4794 
 1847   0.0000       5.686292       154.7319 
 1848   0.0000       5.697751       155.0437 
 1849   0.0000       5.700240       155.1114 
 1850   0.0000       5.708559       155.3378 
 1851   0.0000       5.715669       155.5313 
 1852   0.0000       5.725030       155.7860 
 1853   0.0000       5.739208       156.1718 
 1854   0.0000       5.757144       156.6598 
 1855   0.0000       5.769864       157.0060 
 1856   0.0000       5.772709       157.0834 
 1857   0.0000       5.774646       157.1361 
 1858   0.0000       5.798281       157.7792 
 1859   0.0000       5.801966       157.8795 
 1860   0.0000       5.807085       158.0188 
 1861   0.0000       5.814918       158.2320 
 1862   0.0000       5.824037       158.4801 
 1863   0.0000       5.832425       158.7084 
 1864   0.0000       5.846355       159.0874 
 1865   0.0000       5.861322       159.4947 
 1866   0.0000       5.869129       159.7071 
 1867   0.0000       5.878709       159.9678 
 1868   0.0000       5.898497       160.5063 
 1869   0.0000       5.906791       160.7319 
 1870   0.0000       5.918201       161.0424 
 1871   0.0000       5.920841       161.1143 
 1872   0.0000       5.946548       161.8138 
 1873   0.0000       5.963964       162.2877 
 1874   0.0000       5.967838       162.3931 
 1875   0.0000       5.976421       162.6267 
 1876   0.0000       5.985462       162.8727 
 1877   0.0000       5.990121       162.9995 
 1878   0.0000       5.999159       163.2454 
 1879   0.0000       6.003571       163.3655 
 1880   0.0000       6.005537       163.4190 
 1881   0.0000       6.011198       163.5730 
 1882   0.0000       6.016693       163.7226 
 1883   0.0000       6.020676       163.8309 
 1884   0.0000       6.021588       163.8558 
 1885   0.0000       6.026859       163.9992 
 1886   0.0000       6.026871       163.9995 
 1887   0.0000       6.028295       164.0382 
 1888   0.0000       6.032015       164.1395 
 1889   0.0000       6.033177       164.1711 
 1890   0.0000       6.037055       164.2766 
 1891   0.0000       6.040266       164.3640 
 1892   0.0000       6.042956       164.4372 
 1893   0.0000       6.044590       164.4817 
 1894   0.0000       6.049440       164.6136 
 1895   0.0000       6.053440       164.7225 
 1896   0.0000       6.056559       164.8073 
 1897   0.0000       6.061211       164.9339 
 1898   0.0000       6.064184       165.0148 
 1899   0.0000       6.070581       165.1889 
 1900   0.0000       6.078451       165.4031 
 1901   0.0000       6.080390       165.4558 
 1902   0.0000       6.089092       165.6926 
 1903   0.0000       6.096017       165.8810 
 1904   0.0000       6.099816       165.9844 
 1905   0.0000       6.105803       166.1474 
 1906   0.0000       6.108909       166.2319 
 1907   0.0000       6.120698       166.5527 
 1908   0.0000       6.131300       166.8412 
 1909   0.0000       6.139301       167.0589 
 1910   0.0000       6.143215       167.1654 
 1911   0.0000       6.149014       167.3232 
 1912   0.0000       6.154949       167.4847 
 1913   0.0000       6.163364       167.7137 
 1914   0.0000       6.168661       167.8578 
 1915   0.0000       6.173043       167.9770 
 1916   0.0000       6.182379       168.2311 
 1917   0.0000       6.185188       168.3075 
 1918   0.0000       6.190643       168.4560 
 1919   0.0000       6.195856       168.5978 
 1920   0.0000       6.205998       168.8738 
 1921   0.0000       6.210596       168.9989 
 1922   0.0000       6.216443       169.1580 
 1923   0.0000       6.230612       169.5436 
 1924   0.0000       6.238755       169.7651 
 1925   0.0000       6.246403       169.9733 
 1926   0.0000       6.250383       170.0816 
 1927   0.0000       6.264523       170.4663 
 1928   0.0000       6.266252       170.5134 
 1929   0.0000       6.272181       170.6747 
 1930   0.0000       6.281174       170.9194 
 1931   0.0000       6.283195       170.9744 
 1932   0.0000       6.293597       171.2575 
 1933   0.0000       6.305814       171.5899 
 1934   0.0000       6.314786       171.8341 
 1935   0.0000       6.320242       171.9825 
 1936   0.0000       6.325601       172.1284 
 1937   0.0000       6.327664       172.1845 
 1938   0.0000       6.343015       172.6022 
 1939   0.0000       6.360688       173.0831 
 1940   0.0000       6.364753       173.1937 
 1941   0.0000       6.367855       173.2781 
 1942   0.0000       6.373377       173.4284 
 1943   0.0000       6.386430       173.7836 
 1944   0.0000       6.393953       173.9883 
 1945   0.0000       6.395763       174.0376 
 1946   0.0000       6.400340       174.1621 
 1947   0.0000       6.410207       174.4306 
 1948   0.0000       6.413650       174.5243 
 1949   0.0000       6.418490       174.6560 
 1950   0.0000       6.420303       174.7053 
 1951   0.0000       6.431381       175.0068 
 1952   0.0000       6.444563       175.3655 
 1953   0.0000       6.450592       175.5295 
 1954   0.0000       6.471240       176.0914 
 1955   0.0000       6.473442       176.1513 
 1956   0.0000       6.474041       176.1676 
 1957   0.0000       6.477108       176.2511 
 1958   0.0000       6.491386       176.6396 
 1959   0.0000       6.512283       177.2082 
 1960   0.0000       6.523850       177.5230 
 1961   0.0000       6.528507       177.6497 
 1962   0.0000       6.534214       177.8050 
 1963   0.0000       6.535534       177.8409 
 1964   0.0000       6.537660       177.8988 
 1965   0.0000       6.547898       178.1774 
 1966   0.0000       6.550907       178.2592 
 1967   0.0000       6.552146       178.2930 
 1968   0.0000       6.556974       178.4243 
 1969   0.0000       6.560018       178.5072 
 1970   0.0000       6.565584       178.6586 
 1971   0.0000       6.573021       178.8610 
 1972   0.0000       6.575987       178.9417 
 1973   0.0000       6.583505       179.1463 
 1974   0.0000       6.585972       179.2134 
 1975   0.0000       6.590446       179.3351 
 1976   0.0000       6.590650       179.3407 
 1977   0.0000       6.598353       179.5503 
 1978   0.0000       6.600469       179.6079 
 1979   0.0000       6.602794       179.6712 
 1980   0.0000       6.603707       179.6960 
 1981   0.0000       6.606261       179.7655 
 1982   0.0000       6.609183       179.8450 
 1983   0.0000       6.610309       179.8756 
 1984   0.0000       6.612192       179.9269 
 1985   0.0000       6.613699       179.9679 
 1986   0.0000       6.615611       180.0199 
 1987   0.0000       6.618281       180.0926 
 1988   0.0000       6.619918       180.1371 
 1989   0.0000       6.624154       180.2524 
 1990   0.0000       6.625409       180.2865 
 1991   0.0000       6.629661       180.4022 
 1992   0.0000       6.631652       180.4564 
 1993   0.0000       6.634436       180.5322 
 1994   0.0000       6.635421       180.5590 
 1995   0.0000       6.636912       180.5995 
 1996   0.0000       6.637897       180.6263 
 1997   0.0000       6.638159       180.6335 
 1998   0.0000       6.641799       180.7325 
 1999   0.0000       6.647181       180.8790 
 2000   0.0000       6.653027       181.0381 
 2001   0.0000       6.653721       181.0569 
 2002   0.0000       6.656048       181.1203 
 2003   0.0000       6.659055       181.2021 
 2004   0.0000       6.661458       181.2675 
 2005   0.0000       6.662101       181.2850 
 2006   0.0000       6.664563       181.3520 
 2007   0.0000       6.668818       181.4678 
 2008   0.0000       6.670049       181.5013 
 2009   0.0000       6.672317       181.5630 
 2010   0.0000       6.674191       181.6140 
 2011   0.0000       6.675486       181.6492 
 2012   0.0000       6.676897       181.6876 
 2013   0.0000       6.677664       181.7085 
 2014   0.0000       6.680689       181.7908 
 2015   0.0000       6.682503       181.8402 
 2016   0.0000       6.683992       181.8807 
 2017   0.0000       6.686039       181.9364 
 2018   0.0000       6.689273       182.0244 
 2019   0.0000       6.689774       182.0380 
 2020   0.0000       6.693283       182.1335 
 2021   0.0000       6.694354       182.1626 
 2022   0.0000       6.699383       182.2995 
 2023   0.0000       6.701693       182.3623 
 2024   0.0000       6.702673       182.3890 
 2025   0.0000       6.706102       182.4823 
 2026   0.0000       6.707215       182.5126 
 2027   0.0000       6.710541       182.6031 
 2028   0.0000       6.712830       182.6654 
 2029   0.0000       6.716034       182.7526 
 2030   0.0000       6.720805       182.8824 
 2031   0.0000       6.721965       182.9140 
 2032   0.0000       6.724744       182.9896 
 2033   0.0000       6.727576       183.0667 
 2034   0.0000       6.729030       183.1062 
 2035   0.0000       6.731490       183.1732 
 2036   0.0000       6.732961       183.2132 
 2037   0.0000       6.733666       183.2324 
 2038   0.0000       6.736426       183.3075 
 2039   0.0000       6.738604       183.3667 
 2040   0.0000       6.739095       183.3801 
 2041   0.0000       6.740463       183.4173 
 2042   0.0000       6.743332       183.4954 
 2043   0.0000       6.748443       183.6345 
 2044   0.0000       6.749437       183.6615 
 2045   0.0000       6.749871       183.6733 
 2046   0.0000       6.752182       183.7362 
 2047   0.0000       6.755387       183.8234 
 2048   0.0000       6.759732       183.9417 
 2049   0.0000       6.762348       184.0129 
 2050   0.0000       6.766388       184.1228 
 2051   0.0000       6.766822       184.1346 
 2052   0.0000       6.768660       184.1846 
 2053   0.0000       6.771270       184.2556 
 2054   0.0000       6.773887       184.3268 
 2055   0.0000       6.778375       184.4490 
 2056   0.0000       6.779435       184.4778 
 2057   0.0000       6.782492       184.5610 
 2058   0.0000       6.783736       184.5948 
 2059   0.0000       6.785786       184.6506 
 2060   0.0000       6.787846       184.7067 
 2061   0.0000       6.792080       184.8219 
 2062   0.0000       6.795089       184.9038 
 2063   0.0000       6.796587       184.9445 
 2064   0.0000       6.799921       185.0353 
 2065   0.0000       6.803616       185.1358 
 2066   0.0000       6.808138       185.2589 
 2067   0.0000       6.808505       185.2688 
 2068   0.0000       6.812806       185.3859 
 2069   0.0000       6.818290       185.5351 
 2070   0.0000       6.819085       185.5567 
 2071   0.0000       6.821058       185.6104 
 2072   0.0000       6.823536       185.6779 
 2073   0.0000       6.828369       185.8094 
 2074   0.0000       6.830846       185.8768 
 2075   0.0000       6.833251       185.9422 
 2076   0.0000       6.837997       186.0713 
 2077   0.0000       6.842588       186.1963 
 2078   0.0000       6.843308       186.2159 
 2079   0.0000       6.845471       186.2747 
 2080   0.0000       6.848504       186.3573 
 2081   0.0000       6.849100       186.3735 
 2082   0.0000       6.857465       186.6011 
 2083   0.0000       6.858216       186.6215 
 2084   0.0000       6.860783       186.6914 
 2085   0.0000       6.865821       186.8285 
 2086   0.0000       6.869868       186.9386 
 2087   0.0000       6.876778       187.1266 
 2088   0.0000       6.880370       187.2244 
 2089   0.0000       6.882696       187.2877 
 2090   0.0000       6.886565       187.3930 
 2091   0.0000       6.890008       187.4867 
 2092   0.0000       6.891894       187.5380 
 2093   0.0000       6.894652       187.6130 
 2094   0.0000       6.895779       187.6437 
 2095   0.0000       6.898636       187.7214 
 2096   0.0000       6.905284       187.9023 
 2097   0.0000       6.906860       187.9452 
 2098   0.0000       6.912044       188.0863 
 2099   0.0000       6.916214       188.1997 
 2100   0.0000       6.918041       188.2495 
 2101   0.0000       6.921449       188.3422 
 2102   0.0000       6.922212       188.3630 
 2103   0.0000       6.929250       188.5545 
 2104   0.0000       6.930479       188.5879 
 2105   0.0000       6.936393       188.7488 
 2106   0.0000       6.939195       188.8251 
 2107   0.0000       6.941791       188.8957 
 2108   0.0000       6.944688       188.9746 
 2109   0.0000       6.948064       189.0664 
 2110   0.0000       6.957691       189.3284 
 2111   0.0000       6.960828       189.4138 
 2112   0.0000       6.968082       189.6112 
 2113   0.0000       6.972949       189.7436 
 2114   0.0000       6.979921       189.9333 
 2115   0.0000       6.986506       190.1125 
 2116   0.0000       6.988897       190.1775 
 2117   0.0000       7.004129       190.5921 
 2118   0.0000       7.006528       190.6573 
 2119   0.0000       7.008068       190.6992 
 2120   0.0000       7.013997       190.8606 
 2121   0.0000       7.025794       191.1816 
 2122   0.0000       7.029998       191.2960 
 2123   0.0000       7.036205       191.4649 
 2124   0.0000       7.037240       191.4930 
 2125   0.0000       7.038975       191.5402 
 2126   0.0000       7.044304       191.6853 
 2127   0.0000       7.045007       191.7044 
 2128   0.0000       7.053954       191.9478 
 2129   0.0000       7.067351       192.3124 
 2130   0.0000       7.075883       192.5446 
 2131   0.0000       7.080553       192.6716 
 2132   0.0000       7.087323       192.8559 
 2133   0.0000       7.098108       193.1493 
 2134   0.0000       7.124193       193.8591 
 2135   0.0000       7.131434       194.0562 
 2136   0.0000       7.145077       194.4274 
 2137   0.0000       7.151846       194.6116 
 2138   0.0000       7.154902       194.6948 
 2139   0.0000       7.162109       194.8909 
 2140   0.0000       7.178365       195.3332 
 2141   0.0000       7.191863       195.7006 
 2142   0.0000       7.196669       195.8313 
 2143   0.0000       7.201005       195.9493 
 2144   0.0000       7.223044       196.5490 
 2145   0.0000       7.226888       196.6536 
 2146   0.0000       7.234872       196.8709 
 2147   0.0000       7.244506       197.1330 
 2148   0.0000       7.250414       197.2938 
 2149   0.0000       7.253587       197.3801 
 2150   0.0000       7.257749       197.4934 
 2151   0.0000       7.262176       197.6139 
 2152   0.0000       7.269334       197.8086 
 2153   0.0000       7.275878       197.9867 
 2154   0.0000       7.285016       198.2354 
 2155   0.0000       7.290967       198.3973 
 2156   0.0000       7.295738       198.5271 
 2157   0.0000       7.300805       198.6650 
 2158   0.0000       7.312349       198.9791 
 2159   0.0000       7.314771       199.0450 
 2160   0.0000       7.318927       199.1581 
 2161   0.0000       7.321499       199.2281 
 2162   0.0000       7.342312       199.7945 
 2163   0.0000       7.345086       199.8700 
 2164   0.0000       7.345754       199.8881 
 2165   0.0000       7.348721       199.9689 
 2166   0.0000       7.361410       200.3142 
 2167   0.0000       7.362324       200.3390 
 2168   0.0000       7.365785       200.4332 
 2169   0.0000       7.374776       200.6779 
 2170   0.0000       7.376234       200.7175 
 2171   0.0000       7.381477       200.8602 
 2172   0.0000       7.384319       200.9375 
 2173   0.0000       7.392941       201.1721 
 2174   0.0000       7.395113       201.2313 
 2175   0.0000       7.395845       201.2512 
 2176   0.0000       7.399812       201.3591 
 2177   0.0000       7.405338       201.5095 
 2178   0.0000       7.408789       201.6034 
 2179   0.0000       7.412528       201.7051 
 2180   0.0000       7.419210       201.8870 
 2181   0.0000       7.421028       201.9364 
 2182   0.0000       7.431344       202.2171 
 2183   0.0000       7.444455       202.5739 
 2184   0.0000       7.456185       202.8931 
 2185   0.0000       7.460420       203.0083 
 2186   0.0000       7.481862       203.5918 
 2187   0.0000       7.489550       203.8010 
 2188   0.0000       7.498178       204.0358 
 2189   0.0000       7.503976       204.1936 
 2190   0.0000       7.509293       204.3383 
 2191   0.0000       7.510914       204.3824 
 2192   0.0000       7.516144       204.5247 
 2193   0.0000       7.520997       204.6567 
 2194   0.0000       7.526370       204.8029 
 2195   0.0000       7.534450       205.0228 
 2196   0.0000       7.537601       205.1086 
 2197   0.0000       7.551677       205.4916 
 2198   0.0000       7.559997       205.7180 
 2199   0.0000       7.564988       205.8538 
 2200   0.0000       7.575634       206.1435 
 2201   0.0000       7.590000       206.5344 
 2202   0.0000       7.650422       208.1786 
 2203   0.0000       7.653195       208.2540 
 2204   0.0000       7.660232       208.4455 
 2205   0.0000       7.669848       208.7072 
 2206   0.0000       7.748213       210.8396 
 2207   0.0000       7.793268       212.0656 
 2208   0.0000       8.055845       219.2107 
 2209   0.0000       8.075668       219.7501 
 2210   0.0000       8.088730       220.1055 
 2211   0.0000       8.110106       220.6872 
 2212   0.0000       8.114386       220.8037 
 2213   0.0000       8.128729       221.1940 
 2214   0.0000       8.147072       221.6931 
 2215   0.0000       8.149771       221.7665 
 2216   0.0000       8.156465       221.9487 
 2217   0.0000       8.158870       222.0141 
 2218   0.0000       8.173018       222.3991 
 2219   0.0000       8.178320       222.5434 
 2220   0.0000       8.181975       222.6429 
 2221   0.0000       8.213915       223.5120 
 2222   0.0000       8.236863       224.1364 
 2223   0.0000       8.242080       224.2784 
 2224   0.0000       8.254141       224.6066 
 2225   0.0000       8.268599       225.0000 
 2226   0.0000       8.311945       226.1795 
 2227   0.0000       8.323884       226.5044 
 2228   0.0000       8.326559       226.5772 
 2229   0.0000       8.332747       226.7456 
 2230   0.0000       8.336806       226.8560 
 2231   0.0000       8.357067       227.4073 
 2232   0.0000       8.391750       228.3511 
 2233   0.0000       8.406384       228.7493 
 2234   0.0000       8.432179       229.4512 
 2235   0.0000      12.906190       351.1953 
 2236   0.0000      13.345532       363.1504 
 2237   0.0000      13.405307       364.7770 
 2238   0.0000      13.418487       365.1356 
 2239   0.0000      13.514953       367.7606 
 2240   0.0000      13.575214       369.4004 
 2241   0.0000      13.581891       369.5820 
 2242   0.0000      13.629169       370.8685 
 2243   0.0000      13.693547       372.6204 
 2244   0.0000      13.789024       375.2184 
 2245   0.0000      13.819570       376.0496 
 2246   0.0000      13.837929       376.5492 
 2247   0.0000      13.949641       379.5890 
 2248   0.0000      14.057913       382.5353 
 2249   0.0000      14.097607       383.6154 
 2250   0.0000      14.126589       384.4040 
 2251   0.0000      14.210602       386.6901 
 2252   0.0000      14.259017       388.0076 
 2253   0.0000      14.313092       389.4790 
 2254   0.0000      14.327452       389.8698 
 2255   0.0000      14.385400       391.4466 
 2256   0.0000      14.460132       393.4802 
 2257   0.0000      14.567038       396.3893 
 2258   0.0000      14.588275       396.9671 
 2259   0.0000      14.612877       397.6366 
 2260   0.0000      15.140396       411.9911 
 2261   0.0000      15.237486       414.6331 
 2262   0.0000      16.128918       438.8902 
 2263   0.0000      16.398015       446.2127 
 2264   0.0000      17.072072       464.5547 
 2265   0.0000      17.662586       480.6234 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.384139
   1 H :    0.192185
   2 H :    0.260508
   3 C :   -0.160520
   4 H :    0.244068
   5 H :    0.171418
   6 C :   -0.372251
   7 H :    0.167844
   8 H :    0.153377
   9 C :   -0.047805
  10 H :    0.116758
  11 H :    0.134444
  12 O :   -0.605593
  13 H :    0.308882
  14 O :   -0.619509
  15 H :    0.342745
  16 O :   -0.594908
  17 H :    0.343839
  18 H :    0.240893
  19 O :   -0.552376
  20 H :    0.304626
  21 H :    0.257319
  22 O :   -0.560597
  23 H :    0.247405
  24 H :    0.301587
  25 O :   -0.549836
  26 H :    0.303704
  27 H :    0.276469
  28 O :   -0.675485
  29 H :    0.372844
  30 H :    0.287916
  31 O :   -0.596742
  32 H :    0.303037
  33 H :    0.263686
  34 O :   -0.567727
  35 H :    0.283516
  36 H :    0.268524
  37 O :   -0.523053
  38 H :    0.263110
  39 H :    0.258643
  40 O :   -0.632587
  41 H :    0.333436
  42 H :    0.330085
  43 O :   -0.699863
  44 H :    0.333855
  45 H :    0.318879
  46 O :   -0.560086
  47 H :    0.349767
  48 H :    0.247040
  49 O :   -0.516902
  50 H :    0.225829
  51 H :    0.257205
  52 O :   -0.512239
  53 H :    0.273175
  54 H :    0.275927
  55 O :   -0.609371
  56 H :    0.328978
  57 H :    0.272350
  58 O :   -0.552497
  59 H :    0.206281
  60 H :    0.315749
  61 O :   -0.482744
  62 H :    0.252843
  63 H :    0.303553
  64 O :   -0.617421
  65 H :    0.360532
  66 H :    0.218976
  67 O :   -0.538995
  68 H :    0.258727
  69 H :    0.251216
  70 O :   -0.507974
  71 H :    0.287474
  72 H :    0.267675
  73 O :   -0.488017
  74 H :    0.265550
  75 H :    0.280571
  76 O :   -0.572197
  77 H :    0.307753
  78 H :    0.261618
  79 O :   -0.599789
  80 H :    0.314948
  81 H :    0.267803
  82 O :   -0.536172
  83 H :    0.200098
  84 H :    0.364397
  85 O :   -0.582434
  86 H :    0.332202
  87 H :    0.251473
  88 O :   -0.534025
  89 H :    0.284654
  90 H :    0.283889
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.620503
   1 H :    0.165219
   2 H :    0.137997
   3 C :   -0.411605
   4 H :    0.167729
   5 H :    0.175057
   6 C :   -0.480901
   7 H :    0.220026
   8 H :    0.195916
   9 C :   -0.658998
  10 H :    0.160476
  11 H :    0.173125
  12 O :    0.309944
  13 H :   -0.068253
  14 O :    0.304563
  15 H :   -0.032352
  16 O :    0.239529
  17 H :   -0.109375
  18 H :   -0.139628
  19 O :    0.327346
  20 H :   -0.168449
  21 H :   -0.142388
  22 O :    0.196431
  23 H :   -0.139360
  24 H :   -0.050631
  25 O :    0.223060
  26 H :   -0.026954
  27 H :   -0.126643
  28 O :    0.255114
  29 H :   -0.110980
  30 H :   -0.093605
  31 O :    0.213363
  32 H :   -0.109465
  33 H :   -0.129654
  34 O :    0.218197
  35 H :   -0.129299
  36 H :   -0.159989
  37 O :    0.236124
  38 H :   -0.165607
  39 H :   -0.097900
  40 O :    0.246497
  41 H :   -0.089478
  42 H :   -0.051467
  43 O :    0.154193
  44 H :   -0.049166
  45 H :   -0.244105
  46 O :    0.205908
  47 H :   -0.030243
  48 H :   -0.162842
  49 O :    0.236695
  50 H :   -0.210558
  51 H :   -0.087749
  52 O :    0.364731
  53 H :   -0.102070
  54 H :   -0.130528
  55 O :    0.205469
  56 H :   -0.102260
  57 H :   -0.188917
  58 O :    0.278199
  59 H :   -0.244411
  60 H :   -0.057204
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  63 H :   -0.058771
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  65 H :   -0.107875
  66 H :   -0.167196
  67 O :    0.267031
  68 H :   -0.149394
  69 H :   -0.113617
  70 O :    0.239712
  71 H :   -0.094972
  72 H :   -0.061964
  73 O :    0.345307
  74 H :   -0.110036
  75 H :   -0.081546
  76 O :    0.226912
  77 H :   -0.105306
  78 H :   -0.149673
  79 O :    0.143382
  80 H :   -0.034662
  81 H :   -0.151887
  82 O :    0.222419
  83 H :   -0.159722
  84 H :   -0.025601
  85 O :    0.268028
  86 H :   -0.106305
  87 H :   -0.218790
  88 O :    0.309143
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  90 H :   -0.104831
  91 Q :    0.664500
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 535 Q :    0.664500
 536 Q :    0.664500
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 539 Q :    0.664500
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 545 Q :    0.664500
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 560 Q :    0.664500
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 563 Q :    0.664500
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 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
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 573 Q :   -1.329000
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 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.578533  s :     2.578533
      pz      :     0.793731  p :     2.522001
      px      :     0.889222
      py      :     0.839049
      dz2     :     0.209551  d :     1.036564
      dxz     :     0.152642
      dyz     :     0.251124
      dx2y2   :     0.178854
      dxy     :     0.244392
      f0      :     0.053417  f :     0.483405
      f+1     :     0.051475
      f-1     :     0.091767
      f+2     :     0.077326
      f-2     :     0.078267
      f+3     :     0.077194
      f-3     :     0.053958
  1 H s       :     0.675151  s :     0.675151
      pz      :     0.055377  p :     0.134377
      px      :     0.039115
      py      :     0.039885
      dz2     :     0.007580  d :     0.025253
      dxz     :     0.005278
      dyz     :     0.007296
      dx2y2   :     0.001627
      dxy     :     0.003472
  2 H s       :     0.668798  s :     0.668798
      pz      :     0.041800  p :     0.163826
      px      :     0.067955
      py      :     0.054071
      dz2     :     0.002791  d :     0.029379
      dxz     :     0.006151
      dyz     :     0.004028
      dx2y2   :     0.007820
      dxy     :     0.008589
  3 C s       :     2.561447  s :     2.561447
      pz      :     0.870163  p :     2.601508
      px      :     0.845014
      py      :     0.886330
      dz2     :     0.194899  d :     0.881936
      dxz     :     0.094403
      dyz     :     0.173293
      dx2y2   :     0.179126
      dxy     :     0.240215
      f0      :     0.028432  f :     0.366715
      f+1     :     0.025749
      f-1     :     0.069278
      f+2     :     0.044952
      f-2     :     0.068115
      f+3     :     0.076202
      f-3     :     0.053987
  4 H s       :     0.648561  s :     0.648561
      pz      :     0.073061  p :     0.153166
      px      :     0.038157
      py      :     0.041948
      dz2     :     0.010727  d :     0.030544
      dxz     :     0.007892
      dyz     :     0.009547
      dx2y2   :     0.000655
      dxy     :     0.001723
  5 H s       :     0.640559  s :     0.640559
      pz      :     0.039124  p :     0.154360
      px      :     0.064899
      py      :     0.050337
      dz2     :     0.003766  d :     0.030025
      dxz     :     0.005207
      dyz     :     0.003211
      dx2y2   :     0.009409
      dxy     :     0.008431
  6 C s       :     2.569924  s :     2.569924
      pz      :     0.874060  p :     2.601534
      px      :     0.854196
      py      :     0.873278
      dz2     :     0.167384  d :     0.921550
      dxz     :     0.159017
      dyz     :     0.245505
      dx2y2   :     0.175119
      dxy     :     0.174526
      f0      :     0.041573  f :     0.387894
      f+1     :     0.043496
      f-1     :     0.086563
      f+2     :     0.044463
      f-2     :     0.070394
      f+3     :     0.064622
      f-3     :     0.036782
  7 H s       :     0.621246  s :     0.621246
      pz      :     0.050099  p :     0.134907
      px      :     0.036283
      py      :     0.048524
      dz2     :     0.005736  d :     0.023821
      dxz     :     0.004294
      dyz     :     0.006511
      dx2y2   :     0.004295
      dxy     :     0.002984
  8 H s       :     0.638613  s :     0.638613
      pz      :     0.038088  p :     0.139292
      px      :     0.063014
      py      :     0.038190
      dz2     :     0.002928  d :     0.026178
      dxz     :     0.007342
      dyz     :     0.001739
      dx2y2   :     0.007003
      dxy     :     0.007167
  9 C s       :     2.579804  s :     2.579804
      pz      :     0.870831  p :     2.517606
      px      :     0.787087
      py      :     0.859688
      dz2     :     0.142697  d :     1.072629
      dxz     :     0.276636
      dyz     :     0.227655
      dx2y2   :     0.231609
      dxy     :     0.194031
      f0      :     0.053226  f :     0.488958
      f+1     :     0.097042
      f-1     :     0.026682
      f+2     :     0.081750
      f-2     :     0.069939
      f+3     :     0.065502
      f-3     :     0.094817
 10 H s       :     0.672054  s :     0.672054
      pz      :     0.043069  p :     0.141482
      px      :     0.031440
      py      :     0.066972
      dz2     :     0.003598  d :     0.025988
      dxz     :     0.001884
      dyz     :     0.008320
      dx2y2   :     0.006859
      dxy     :     0.005327
 11 H s       :     0.670522  s :     0.670522
      pz      :     0.050345  p :     0.132353
      px      :     0.031208
      py      :     0.050800
      dz2     :     0.005953  d :     0.024000
      dxz     :     0.003810
      dyz     :     0.006716
      dx2y2   :     0.004150
      dxy     :     0.003371
 12 O s       :     3.099465  s :     3.099465
      pz      :     1.394975  p :     4.173757
      px      :     1.252962
      py      :     1.525821
      dz2     :     0.045188  d :     0.338847
      dxz     :     0.114916
      dyz     :     0.039477
      dx2y2   :     0.068489
      dxy     :     0.070777
      f0      :     0.005969  f :     0.077987
      f+1     :     0.019860
      f-1     :     0.003117
      f+2     :     0.013418
      f-2     :     0.011508
      f+3     :     0.011901
      f-3     :     0.012214
 13 H s       :     0.547434  s :     0.547434
      pz      :     0.181853  p :     0.428706
      px      :     0.153289
      py      :     0.093564
      dz2     :     0.023275  d :     0.092113
      dxz     :     0.024411
      dyz     :     0.017600
      dx2y2   :     0.012407
      dxy     :     0.014421
 14 O s       :     3.100408  s :     3.100408
      pz      :     1.292121  p :     4.173255
      px      :     1.489712
      py      :     1.391422
      dz2     :     0.093142  d :     0.343659
      dxz     :     0.060731
      dyz     :     0.072456
      dx2y2   :     0.054914
      dxy     :     0.062417
      f0      :     0.011200  f :     0.078114
      f+1     :     0.006961
      f-1     :     0.017857
      f+2     :     0.012079
      f-2     :     0.014794
      f+3     :     0.008391
      f-3     :     0.006832
 15 H s       :     0.558104  s :     0.558104
      pz      :     0.156017  p :     0.380875
      px      :     0.126421
      py      :     0.098437
      dz2     :     0.026646  d :     0.093372
      dxz     :     0.022755
      dyz     :     0.023241
      dx2y2   :     0.010216
      dxy     :     0.010515
 16 O s       :     3.210059  s :     3.210059
      pz      :     1.506555  p :     4.421713
      px      :     1.470141
      py      :     1.445017
      dz2     :     0.015417  d :     0.108296
      dxz     :     0.028141
      dyz     :     0.018823
      dx2y2   :     0.014609
      dxy     :     0.031306
      f0      :     0.002816  f :     0.020404
      f+1     :     0.004488
      f-1     :     0.002167
      f+2     :     0.002111
      f-2     :     0.004614
      f+3     :     0.003232
      f-3     :     0.000976
 17 H s       :     0.568714  s :     0.568714
      pz      :     0.108420  p :     0.447719
      px      :     0.111767
      py      :     0.227531
      dz2     :     0.010546  d :     0.092942
      dxz     :     0.011150
      dyz     :     0.022454
      dx2y2   :     0.028173
      dxy     :     0.020619
 18 H s       :     0.629144  s :     0.629144
      pz      :     0.180905  p :     0.407852
      px      :     0.127021
      py      :     0.099927
      dz2     :     0.031890  d :     0.102632
      dxz     :     0.025458
      dyz     :     0.020536
      dx2y2   :     0.013389
      dxy     :     0.011359
 19 O s       :     3.142504  s :     3.142504
      pz      :     1.444026  p :     4.394807
      px      :     1.604853
      py      :     1.345928
      dz2     :     0.030191  d :     0.116596
      dxz     :     0.024097
      dyz     :     0.023769
      dx2y2   :     0.028787
      dxy     :     0.009753
      f0      :     0.002742  f :     0.018747
      f+1     :     0.001512
      f-1     :     0.006169
      f+2     :     0.002481
      f-2     :     0.000736
      f+3     :     0.001849
      f-3     :     0.003258
 20 H s       :     0.609247  s :     0.609247
      pz      :     0.238264  p :     0.459443
      px      :     0.115628
      py      :     0.105551
      dz2     :     0.033849  d :     0.099760
      dxz     :     0.028985
      dyz     :     0.023337
      dx2y2   :     0.006267
      dxy     :     0.007321
 21 H s       :     0.617679  s :     0.617679
      pz      :     0.087724  p :     0.423385
      px      :     0.117376
      py      :     0.218285
      dz2     :     0.008448  d :     0.101323
      dxz     :     0.000498
      dyz     :     0.030090
      dx2y2   :     0.026104
      dxy     :     0.036184
 22 O s       :     3.213044  s :     3.213044
      pz      :     1.367508  p :     4.457013
      px      :     1.616860
      py      :     1.472645
      dz2     :     0.037954  d :     0.113863
      dxz     :     0.026710
      dyz     :     0.021814
      dx2y2   :     0.012089
      dxy     :     0.015295
      f0      :     0.006818  f :     0.019649
      f+1     :     0.003128
      f-1     :     0.002098
      f+2     :     0.001522
      f-2     :     0.002025
      f+3     :     0.003351
      f-3     :     0.000708
 23 H s       :     0.611785  s :     0.611785
      pz      :     0.106617  p :     0.426100
      px      :     0.137027
      py      :     0.182456
      dz2     :     0.015159  d :     0.101474
      dxz     :     0.008019
      dyz     :     0.020021
      dx2y2   :     0.030460
      dxy     :     0.027815
 24 H s       :     0.600206  s :     0.600206
      pz      :     0.195616  p :     0.368085
      px      :     0.096508
      py      :     0.075961
      dz2     :     0.030874  d :     0.082341
      dxz     :     0.026941
      dyz     :     0.022344
      dx2y2   :     0.001146
      dxy     :     0.001035
 25 O s       :     3.206706  s :     3.206706
      pz      :     1.472306  p :     4.426760
      px      :     1.534845
      py      :     1.419609
      dz2     :     0.027967  d :     0.121159
      dxz     :     0.017766
      dyz     :     0.035122
      dx2y2   :     0.005895
      dxy     :     0.034410
      f0      :     0.003953  f :     0.022315
      f+1     :     0.002033
      f-1     :     0.006315
      f+2     :     0.002468
      f-2     :     0.003972
      f+3     :     0.001202
      f-3     :     0.002373
 26 H s       :     0.599902  s :     0.599902
      pz      :     0.144459  p :     0.340444
      px      :     0.088001
      py      :     0.107984
      dz2     :     0.025098  d :     0.086609
      dxz     :     0.015533
      dyz     :     0.023805
      dx2y2   :     0.011224
      dxy     :     0.010948
 27 H s       :     0.620020  s :     0.620020
      pz      :     0.120164  p :     0.405978
      px      :     0.157467
      py      :     0.128347
      dz2     :     0.010990  d :     0.100645
      dxz     :     0.018399
      dyz     :     0.017594
      dx2y2   :     0.032064
      dxy     :     0.021599
 28 O s       :     3.191666  s :     3.191666
      pz      :     1.452134  p :     4.433052
      px      :     1.505610
      py      :     1.475308
      dz2     :     0.010765  d :     0.101693
      dxz     :     0.030908
      dyz     :     0.019467
      dx2y2   :     0.025944
      dxy     :     0.014608
      f0      :     0.001668  f :     0.018476
      f+1     :     0.003269
      f-1     :     0.001618
      f+2     :     0.004109
      f-2     :     0.002209
      f+3     :     0.003606
      f-3     :     0.001997
 29 H s       :     0.606736  s :     0.606736
      pz      :     0.110024  p :     0.408953
      px      :     0.105784
      py      :     0.193145
      dz2     :     0.015210  d :     0.095291
      dxz     :     0.007406
      dyz     :     0.023129
      dx2y2   :     0.025548
      dxy     :     0.023997
 30 H s       :     0.620868  s :     0.620868
      pz      :     0.142009  p :     0.377253
      px      :     0.140305
      py      :     0.094939
      dz2     :     0.028569  d :     0.095484
      dxz     :     0.023243
      dyz     :     0.018129
      dx2y2   :     0.012049
      dxy     :     0.013494
 31 O s       :     3.203917  s :     3.203917
      pz      :     1.339042  p :     4.494250
      px      :     1.597966
      py      :     1.557242
      dz2     :     0.013260  d :     0.070423
      dxz     :     0.013370
      dyz     :     0.031284
      dx2y2   :     0.005919
      dxy     :     0.006591
      f0      :     0.002068  f :     0.018048
      f+1     :     0.000533
      f-1     :     0.006012
      f+2     :     0.003291
      f-2     :     0.004438
      f+3     :     0.000718
      f-3     :     0.000988
 32 H s       :     0.571498  s :     0.571498
      pz      :     0.189297  p :     0.444352
      px      :     0.099046
      py      :     0.156009
      dz2     :     0.025329  d :     0.093615
      dxz     :     0.021666
      dyz     :     0.026673
      dx2y2   :     0.009931
      dxy     :     0.010016
 33 H s       :     0.624967  s :     0.624967
      pz      :     0.111988  p :     0.399357
      px      :     0.141061
      py      :     0.146308
      dz2     :     0.024121  d :     0.105329
      dxz     :     0.018042
      dyz     :     0.021084
      dx2y2   :     0.022959
      dxy     :     0.019124
 34 O s       :     3.197369  s :     3.197369
      pz      :     1.661895  p :     4.498305
      px      :     1.399232
      py      :     1.437179
      dz2     :     0.010430  d :     0.069114
      dxz     :     0.002944
      dyz     :     0.007314
      dx2y2   :     0.036580
      dxy     :     0.011845
      f0      :     0.001505  f :     0.017013
      f+1     :     0.001318
      f-1     :     0.000904
      f+2     :     0.002704
      f-2     :     0.000751
      f+3     :     0.005613
      f-3     :     0.004218
 35 H s       :     0.634172  s :     0.634172
      pz      :     0.123421  p :     0.391558
      px      :     0.175333
      py      :     0.092804
      dz2     :     0.009916  d :     0.103570
      dxz     :     0.035776
      dyz     :     0.001362
      dx2y2   :     0.027172
      dxy     :     0.029344
 36 H s       :     0.615488  s :     0.615488
      pz      :     0.129034  p :     0.444522
      px      :     0.098528
      py      :     0.216961
      dz2     :     0.012149  d :     0.099978
      dxz     :     0.003590
      dyz     :     0.031603
      dx2y2   :     0.027552
      dxy     :     0.025085
 37 O s       :     3.195051  s :     3.195051
      pz      :     1.490893  p :     4.478829
      px      :     1.563786
      py      :     1.424149
      dz2     :     0.016526  d :     0.072286
      dxz     :     0.003066
      dyz     :     0.021679
      dx2y2   :     0.004765
      dxy     :     0.026251
      f0      :     0.001015  f :     0.017710
      f+1     :     0.002410
      f-1     :     0.005239
      f+2     :     0.001289
      f-2     :     0.002827
      f+3     :     0.002236
      f-3     :     0.002695
 38 H s       :     0.638383  s :     0.638383
      pz      :     0.110251  p :     0.415334
      px      :     0.163654
      py      :     0.141429
      dz2     :     0.008702  d :     0.111890
      dxz     :     0.016266
      dyz     :     0.020589
      dx2y2   :     0.040022
      dxy     :     0.026311
 39 H s       :     0.613016  s :     0.613016
      pz      :     0.161634  p :     0.389373
      px      :     0.108970
      py      :     0.118769
      dz2     :     0.032530  d :     0.095511
      dxz     :     0.020165
      dyz     :     0.021975
      dx2y2   :     0.008464
      dxy     :     0.012377
 40 O s       :     3.210878  s :     3.210878
      pz      :     1.482928  p :     4.443257
      px      :     1.530977
      py      :     1.429352
      dz2     :     0.016505  d :     0.080738
      dxz     :     0.008832
      dyz     :     0.032816
      dx2y2   :     0.006254
      dxy     :     0.016330
      f0      :     0.002038  f :     0.018630
      f+1     :     0.001348
      f-1     :     0.005658
      f+2     :     0.002955
      f-2     :     0.003297
      f+3     :     0.000359
      f-3     :     0.002973
 41 H s       :     0.614057  s :     0.614057
      pz      :     0.107554  p :     0.376108
      px      :     0.152728
      py      :     0.115826
      dz2     :     0.010021  d :     0.099313
      dxz     :     0.020217
      dyz     :     0.014875
      dx2y2   :     0.032479
      dxy     :     0.021722
 42 H s       :     0.613888  s :     0.613888
      pz      :     0.142576  p :     0.347116
      px      :     0.089041
      py      :     0.115499
      dz2     :     0.025571  d :     0.090463
      dxz     :     0.014871
      dyz     :     0.024254
      dx2y2   :     0.012714
      dxy     :     0.013052
 43 O s       :     3.219705  s :     3.219705
      pz      :     1.587164  p :     4.519442
      px      :     1.386979
      py      :     1.545298
      dz2     :     0.008964  d :     0.088075
      dxz     :     0.024356
      dyz     :     0.013828
      dx2y2   :     0.006820
      dxy     :     0.034107
      f0      :     0.001450  f :     0.018585
      f+1     :     0.002344
      f-1     :     0.001144
      f+2     :     0.000621
      f-2     :     0.004899
      f+3     :     0.004435
      f-3     :     0.003691
 44 H s       :     0.608906  s :     0.608906
      pz      :     0.096935  p :     0.349275
      px      :     0.114947
      py      :     0.137392
      dz2     :     0.010162  d :     0.090985
      dxz     :     0.015800
      dyz     :     0.013951
      dx2y2   :     0.026371
      dxy     :     0.024701
 45 H s       :     0.594607  s :     0.594607
      pz      :     0.188397  p :     0.541667
      px      :     0.187663
      py      :     0.165607
      dz2     :     0.023714  d :     0.107830
      dxz     :     0.020642
      dyz     :     0.018508
      dx2y2   :     0.022551
      dxy     :     0.022415
 46 O s       :     3.214326  s :     3.214326
      pz      :     1.634486  p :     4.461184
      px      :     1.478961
      py      :     1.347738
      dz2     :     0.016074  d :     0.097821
      dxz     :     0.021381
      dyz     :     0.007594
      dx2y2   :     0.030129
      dxy     :     0.022643
      f0      :     0.001608  f :     0.020760
      f+1     :     0.003408
      f-1     :     0.001278
      f+2     :     0.002495
      f-2     :     0.001214
      f+3     :     0.004240
      f-3     :     0.006517
 47 H s       :     0.567012  s :     0.567012
      pz      :     0.093303  p :     0.383234
      px      :     0.087726
      py      :     0.202204
      dz2     :     0.010081  d :     0.079997
      dxz     :     0.004327
      dyz     :     0.024307
      dx2y2   :     0.017881
      dxy     :     0.023401
 48 H s       :     0.636058  s :     0.636058
      pz      :     0.124033  p :     0.415018
      px      :     0.184520
      py      :     0.106464
      dz2     :     0.008740  d :     0.111766
      dxz     :     0.030917
      dyz     :     0.009698
      dx2y2   :     0.036752
      dxy     :     0.025660
 49 O s       :     3.190931  s :     3.190931
      pz      :     1.601905  p :     4.471554
      px      :     1.545599
      py      :     1.324051
      dz2     :     0.009735  d :     0.083494
      dxz     :     0.011567
      dyz     :     0.014235
      dx2y2   :     0.019247
      dxy     :     0.028710
      f0      :     0.001227  f :     0.017326
      f+1     :     0.001090
      f-1     :     0.001956
      f+2     :     0.001005
      f-2     :     0.004480
      f+3     :     0.004971
      f-3     :     0.002599
 50 H s       :     0.626089  s :     0.626089
      pz      :     0.124425  p :     0.474982
      px      :     0.139886
      py      :     0.210671
      dz2     :     0.008809  d :     0.109488
      dxz     :     0.005124
      dyz     :     0.034537
      dx2y2   :     0.026929
      dxy     :     0.034088
 51 H s       :     0.622017  s :     0.622017
      pz      :     0.131635  p :     0.373143
      px      :     0.142528
      py      :     0.098980
      dz2     :     0.018993  d :     0.092589
      dxz     :     0.018100
      dyz     :     0.015333
      dx2y2   :     0.021522
      dxy     :     0.018642
 52 O s       :     3.159151  s :     3.159151
      pz      :     1.578840  p :     4.360305
      px      :     1.348011
      py      :     1.433455
      dz2     :     0.023859  d :     0.093933
      dxz     :     0.013111
      dyz     :     0.010295
      dx2y2   :     0.029846
      dxy     :     0.016823
      f0      :     0.002176  f :     0.021879
      f+1     :     0.002648
      f-1     :     0.003050
      f+2     :     0.001413
      f-2     :     0.001124
      f+3     :     0.006669
      f-3     :     0.004800
 53 H s       :     0.608693  s :     0.608693
      pz      :     0.120558  p :     0.387772
      px      :     0.161855
      py      :     0.105358
      dz2     :     0.011580  d :     0.105605
      dxz     :     0.034175
      dyz     :     0.002976
      dx2y2   :     0.022451
      dxy     :     0.034423
 54 H s       :     0.621465  s :     0.621465
      pz      :     0.120611  p :     0.400305
      px      :     0.098003
      py      :     0.181691
      dz2     :     0.008732  d :     0.108758
      dxz     :     0.004825
      dyz     :     0.034583
      dx2y2   :     0.034173
      dxy     :     0.026445
 55 O s       :     3.190050  s :     3.190050
      pz      :     1.357848  p :     4.510733
      px      :     1.541658
      py      :     1.611228
      dz2     :     0.016003  d :     0.077942
      dxz     :     0.033580
      dyz     :     0.014460
      dx2y2   :     0.007206
      dxy     :     0.006692
      f0      :     0.001858  f :     0.015806
      f+1     :     0.003871
      f-1     :     0.002049
      f+2     :     0.003699
      f-2     :     0.002678
      f+3     :     0.001048
      f-3     :     0.000603
 56 H s       :     0.627308  s :     0.627308
      pz      :     0.113183  p :     0.375528
      px      :     0.154370
      py      :     0.107975
      dz2     :     0.024175  d :     0.099424
      dxz     :     0.025029
      dyz     :     0.015817
      dx2y2   :     0.016153
      dxy     :     0.018250
 57 H s       :     0.618878  s :     0.618878
      pz      :     0.201426  p :     0.466735
      px      :     0.124098
      py      :     0.141212
      dz2     :     0.029927  d :     0.103304
      dxz     :     0.025920
      dyz     :     0.025061
      dx2y2   :     0.011380
      dxy     :     0.011015
 58 O s       :     3.170335  s :     3.170335
      pz      :     1.537682  p :     4.440148
      px      :     1.339080
      py      :     1.563386
      dz2     :     0.020234  d :     0.092807
      dxz     :     0.034979
      dyz     :     0.004173
      dx2y2   :     0.010576
      dxy     :     0.022846
      f0      :     0.002082  f :     0.018511
      f+1     :     0.003026
      f-1     :     0.001206
      f+2     :     0.003004
      f-2     :     0.004294
      f+3     :     0.002060
      f-3     :     0.002840
 59 H s       :     0.626987  s :     0.626987
      pz      :     0.201061  p :     0.501936
      px      :     0.170127
      py      :     0.130748
      dz2     :     0.032488  d :     0.115488
      dxz     :     0.025735
      dyz     :     0.017254
      dx2y2   :     0.016275
      dxy     :     0.023737
 60 H s       :     0.605015  s :     0.605015
      pz      :     0.104181  p :     0.357304
      px      :     0.115963
      py      :     0.137160
      dz2     :     0.009321  d :     0.094885
      dxz     :     0.019840
      dyz     :     0.013275
      dx2y2   :     0.029427
      dxy     :     0.023023
 61 O s       :     3.185598  s :     3.185598
      pz      :     1.484069  p :     4.398864
      px      :     1.638759
      py      :     1.276037
      dz2     :     0.006425  d :     0.107639
      dxz     :     0.026166
      dyz     :     0.041145
      dx2y2   :     0.021149
      dxy     :     0.012754
      f0      :     0.002846  f :     0.022623
      f+1     :     0.001721
      f-1     :     0.003362
      f+2     :     0.006028
      f-2     :     0.004540
      f+3     :     0.001963
      f-3     :     0.002164
 62 H s       :     0.614114  s :     0.614114
      pz      :     0.130783  p :     0.347775
      px      :     0.107376
      py      :     0.109616
      dz2     :     0.021119  d :     0.094200
      dxz     :     0.014589
      dyz     :     0.025527
      dx2y2   :     0.014354
      dxy     :     0.018610
 63 H s       :     0.611562  s :     0.611562
      pz      :     0.109615  p :     0.353227
      px      :     0.108277
      py      :     0.135335
      dz2     :     0.011997  d :     0.093983
      dxz     :     0.006363
      dyz     :     0.028723
      dx2y2   :     0.020151
      dxy     :     0.026748
 64 O s       :     3.206869  s :     3.206869
      pz      :     1.461751  p :     4.524407
      px      :     1.671816
      py      :     1.390840
      dz2     :     0.025478  d :     0.070251
      dxz     :     0.006292
      dyz     :     0.016133
      dx2y2   :     0.018013
      dxy     :     0.004334
      f0      :     0.003492  f :     0.016307
      f+1     :     0.001574
      f-1     :     0.005545
      f+2     :     0.000563
      f-2     :     0.000625
      f+3     :     0.000995
      f-3     :     0.003512
 65 H s       :     0.591297  s :     0.591297
      pz      :     0.220919  p :     0.428987
      px      :     0.114505
      py      :     0.093564
      dz2     :     0.031773  d :     0.087592
      dxz     :     0.026188
      dyz     :     0.020438
      dx2y2   :     0.004830
      dxy     :     0.004363
 66 H s       :     0.647645  s :     0.647645
      pz      :     0.100961  p :     0.410217
      px      :     0.126387
      py      :     0.182868
      dz2     :     0.008859  d :     0.109334
      dxz     :     0.000442
      dyz     :     0.033322
      dx2y2   :     0.027049
      dxy     :     0.039662
 67 O s       :     3.178516  s :     3.178516
      pz      :     1.409548  p :     4.434486
      px      :     1.564214
      py      :     1.460725
      dz2     :     0.012101  d :     0.098385
      dxz     :     0.016912
      dyz     :     0.035789
      dx2y2   :     0.016353
      dxy     :     0.017231
      f0      :     0.002788  f :     0.021582
      f+1     :     0.000505
      f-1     :     0.004432
      f+2     :     0.003843
      f-2     :     0.005535
      f+3     :     0.002766
      f-3     :     0.001714
 68 H s       :     0.592405  s :     0.592405
      pz      :     0.180551  p :     0.457539
      px      :     0.116391
      py      :     0.160597
      dz2     :     0.026034  d :     0.099450
      dxz     :     0.015918
      dyz     :     0.024147
      dx2y2   :     0.016437
      dxy     :     0.016913
 69 H s       :     0.623238  s :     0.623238
      pz      :     0.120587  p :     0.386329
      px      :     0.127403
      py      :     0.138339
      dz2     :     0.024967  d :     0.104049
      dxz     :     0.017199
      dyz     :     0.022804
      dx2y2   :     0.020007
      dxy     :     0.019073
 70 O s       :     3.203011  s :     3.203011
      pz      :     1.397291  p :     4.456093
      px      :     1.573439
      py      :     1.485363
      dz2     :     0.034657  d :     0.082717
      dxz     :     0.008728
      dyz     :     0.013827
      dx2y2   :     0.002805
      dxy     :     0.022700
      f0      :     0.005568  f :     0.018467
      f+1     :     0.002554
      f-1     :     0.004285
      f+2     :     0.000243
      f-2     :     0.001594
      f+3     :     0.002970
      f-3     :     0.001252
 71 H s       :     0.622455  s :     0.622455
      pz      :     0.176727  p :     0.373957
      px      :     0.102306
      py      :     0.094924
      dz2     :     0.035892  d :     0.098559
      dxz     :     0.030423
      dyz     :     0.028012
      dx2y2   :     0.001911
      dxy     :     0.002320
 72 H s       :     0.623466  s :     0.623466
      pz      :     0.074145  p :     0.348017
      px      :     0.132497
      py      :     0.141375
      dz2     :     0.010293  d :     0.090480
      dxz     :     0.009418
      dyz     :     0.014907
      dx2y2   :     0.030544
      dxy     :     0.025318
 73 O s       :     3.165929  s :     3.165929
      pz      :     1.442381  p :     4.367382
      px      :     1.407183
      py      :     1.517817
      dz2     :     0.016228  d :     0.099657
      dxz     :     0.015643
      dyz     :     0.031594
      dx2y2   :     0.020982
      dxy     :     0.015210
      f0      :     0.001190  f :     0.021726
      f+1     :     0.002518
      f-1     :     0.005085
      f+2     :     0.002883
      f-2     :     0.004418
      f+3     :     0.001634
      f-3     :     0.003997
 74 H s       :     0.617393  s :     0.617393
      pz      :     0.146722  p :     0.387006
      px      :     0.094673
      py      :     0.145612
      dz2     :     0.032042  d :     0.105636
      dxz     :     0.018877
      dyz     :     0.026778
      dx2y2   :     0.015169
      dxy     :     0.012770
 75 H s       :     0.611196  s :     0.611196
      pz      :     0.095391  p :     0.369464
      px      :     0.157627
      py      :     0.116446
      dz2     :     0.013041  d :     0.100886
      dxz     :     0.024924
      dyz     :     0.006712
      dx2y2   :     0.026388
      dxy     :     0.029821
 76 O s       :     3.189624  s :     3.189624
      pz      :     1.572685  p :     4.504389
      px      :     1.600151
      py      :     1.331553
      dz2     :     0.009718  d :     0.063478
      dxz     :     0.003079
      dyz     :     0.018465
      dx2y2   :     0.009608
      dxy     :     0.022607
      f0      :     0.000317  f :     0.015598
      f+1     :     0.001772
      f-1     :     0.003363
      f+2     :     0.001420
      f-2     :     0.003621
      f+3     :     0.004409
      f-3     :     0.000696
 77 H s       :     0.625605  s :     0.625605
      pz      :     0.147631  p :     0.379182
      px      :     0.120240
      py      :     0.111311
      dz2     :     0.028068  d :     0.100519
      dxz     :     0.016680
      dyz     :     0.021852
      dx2y2   :     0.014941
      dxy     :     0.018978
 78 H s       :     0.630811  s :     0.630811
      pz      :     0.109869  p :     0.415737
      px      :     0.148240
      py      :     0.157628
      dz2     :     0.008354  d :     0.103125
      dxz     :     0.008986
      dyz     :     0.026201
      dx2y2   :     0.030828
      dxy     :     0.028755
 79 O s       :     3.233459  s :     3.233459
      pz      :     1.450955  p :     4.532997
      px      :     1.480536
      py      :     1.601505
      dz2     :     0.033920  d :     0.073455
      dxz     :     0.011766
      dyz     :     0.003863
      dx2y2   :     0.005538
      dxy     :     0.018368
      f0      :     0.005640  f :     0.016708
      f+1     :     0.003937
      f-1     :     0.002403
      f+2     :     0.000437
      f-2     :     0.000125
      f+3     :     0.000804
      f-3     :     0.003362
 80 H s       :     0.613927  s :     0.613927
      pz      :     0.074232  p :     0.335496
      px      :     0.143555
      py      :     0.117709
      dz2     :     0.008658  d :     0.085239
      dxz     :     0.016184
      dyz     :     0.007269
      dx2y2   :     0.028429
      dxy     :     0.024700
 81 H s       :     0.621989  s :     0.621989
      pz      :     0.213775  p :     0.429054
      px      :     0.107742
      py      :     0.107536
      dz2     :     0.036099  d :     0.100844
      dxz     :     0.028230
      dyz     :     0.031520
      dx2y2   :     0.002681
      dxy     :     0.002314
 82 O s       :     3.212807  s :     3.212807
      pz      :     1.303401  p :     4.482926
      px      :     1.655879
      py      :     1.523645
      dz2     :     0.012165  d :     0.063847
      dxz     :     0.004448
      dyz     :     0.035211
      dx2y2   :     0.005847
      dxy     :     0.006177
      f0      :     0.001294  f :     0.018001
      f+1     :     0.000674
      f-1     :     0.007762
      f+2     :     0.004833
      f-2     :     0.002112
      f+3     :     0.000860
      f-3     :     0.000466
 83 H s       :     0.635395  s :     0.635395
      pz      :     0.122490  p :     0.415009
      px      :     0.130510
      py      :     0.162009
      dz2     :     0.026446  d :     0.109317
      dxz     :     0.020249
      dyz     :     0.026159
      dx2y2   :     0.017415
      dxy     :     0.019047
 84 H s       :     0.596319  s :     0.596319
      pz      :     0.116170  p :     0.340485
      px      :     0.098890
      py      :     0.125425
      dz2     :     0.022991  d :     0.088797
      dxz     :     0.019870
      dyz     :     0.026367
      dx2y2   :     0.008971
      dxy     :     0.010597
 85 O s       :     3.159782  s :     3.159782
      pz      :     1.625340  p :     4.488626
      px      :     1.561971
      py      :     1.301315
      dz2     :     0.009072  d :     0.068485
      dxz     :     0.004432
      dyz     :     0.008080
      dx2y2   :     0.020511
      dxy     :     0.026390
      f0      :     0.001033  f :     0.015079
      f+1     :     0.000793
      f-1     :     0.001718
      f+2     :     0.001333
      f-2     :     0.002988
      f+3     :     0.004825
      f-3     :     0.002387
 86 H s       :     0.621507  s :     0.621507
      pz      :     0.129101  p :     0.382396
      px      :     0.146436
      py      :     0.106858
      dz2     :     0.017006  d :     0.102402
      dxz     :     0.017328
      dyz     :     0.018358
      dx2y2   :     0.027050
      dxy     :     0.022660
 87 H s       :     0.637102  s :     0.637102
      pz      :     0.128934  p :     0.468623
      px      :     0.135802
      py      :     0.203888
      dz2     :     0.009016  d :     0.113064
      dxz     :     0.004689
      dyz     :     0.037284
      dx2y2   :     0.026738
      dxy     :     0.035337
 88 O s       :     3.164891  s :     3.164891
      pz      :     1.660806  p :     4.426445
      px      :     1.280613
      py      :     1.485026
      dz2     :     0.013344  d :     0.081826
      dxz     :     0.002519
      dyz     :     0.006060
      dx2y2   :     0.020980
      dxy     :     0.038923
      f0      :     0.001501  f :     0.017695
      f+1     :     0.002721
      f-1     :     0.001215
      f+2     :     0.000671
      f-2     :     0.000443
      f+3     :     0.005249
      f-3     :     0.005895
 89 H s       :     0.633013  s :     0.633013
      pz      :     0.121543  p :     0.383642
      px      :     0.108519
      py      :     0.153581
      dz2     :     0.008396  d :     0.101856
      dxz     :     0.017994
      dyz     :     0.019504
      dx2y2   :     0.030867
      dxy     :     0.025096
 90 H s       :     0.624898  s :     0.624898
      pz      :     0.116587  p :     0.378051
      px      :     0.149135
      py      :     0.112329
      dz2     :     0.008906  d :     0.101882
      dxz     :     0.032787
      dyz     :     0.004722
      dx2y2   :     0.023425
      dxy     :     0.032042
 91 Q 
 92 Q 
 93 Q 
 94 Q 
 95 Q 
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154 Q 
155 Q 
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162 Q 
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283 Q 
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285 Q 
286 Q 
287 Q 
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289 Q 
290 Q 
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293 Q 
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296 Q 
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310 Q 
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315 Q 
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324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
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335 Q 
336 Q 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
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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 
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364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
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372 Q 
373 Q 
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375 Q 
376 Q 
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380 Q 
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382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
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392 Q 
393 Q 
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395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
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412 Q 
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414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
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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 
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441 Q 
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445 Q 
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450 Q 
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453 Q 
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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 
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515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 


                      *****************************
                      * 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      6.3841     6.0000    -0.3841     3.7775     3.7775    -0.0000
  1 H      0.8078     1.0000     0.1922     0.9447     0.9447     0.0000
  2 H      0.7395     1.0000     0.2605     0.9229     0.9229    -0.0000
  3 C      6.1605     6.0000    -0.1605     3.4934     3.4934    -0.0000
  4 H      0.7559     1.0000     0.2441     0.9692     0.9692     0.0000
  5 H      0.8286     1.0000     0.1714     0.9984     0.9984    -0.0000
  6 C      6.3723     6.0000    -0.3723     3.5508     3.5508     0.0000
  7 H      0.8322     1.0000     0.1678     0.9599     0.9599     0.0000
  8 H      0.8466     1.0000     0.1534     0.9949     0.9949     0.0000
  9 C      6.0478     6.0000    -0.0478     3.6750     3.6750     0.0000
 10 H      0.8832     1.0000     0.1168     1.0147     1.0147     0.0000
 11 H      0.8656     1.0000     0.1344     0.9957     0.9957    -0.0000
 12 O      8.6056     8.0000    -0.6056     2.0330     2.0330     0.0000
 13 H      0.6911     1.0000     0.3089     0.9132     0.9132    -0.0000
 14 O      8.6195     8.0000    -0.6195     1.7559     1.7559     0.0000
 15 H      0.6573     1.0000     0.3427     0.8539     0.8539     0.0000
 16 O      8.5949     8.0000    -0.5949     1.8943     1.8943    -0.0000
 17 H      0.6562     1.0000     0.3438     0.9011     0.9011     0.0000
 18 H      0.7591     1.0000     0.2409     0.9852     0.9852    -0.0000
 19 O      8.5524     8.0000    -0.5524     1.9377     1.9377    -0.0000
 20 H      0.6954     1.0000     0.3046     0.9359     0.9359    -0.0000
 21 H      0.7427     1.0000     0.2573     0.9715     0.9715     0.0000
 22 O      8.5606     8.0000    -0.5606     1.8741     1.8741    -0.0000
 23 H      0.7526     1.0000     0.2474     0.9956     0.9956    -0.0000
 24 H      0.6984     1.0000     0.3016     0.9353     0.9353    -0.0000
 25 O      8.5498     8.0000    -0.5498     1.9895     1.9895    -0.0000
 26 H      0.6963     1.0000     0.3037     0.9462     0.9462    -0.0000
 27 H      0.7235     1.0000     0.2765     0.9546     0.9546    -0.0000
 28 O      8.6755     8.0000    -0.6755     1.9756     1.9756    -0.0000
 29 H      0.6272     1.0000     0.3728     0.8543     0.8543     0.0000
 30 H      0.7121     1.0000     0.2879     0.9323     0.9323    -0.0000
 31 O      8.5967     8.0000    -0.5967     1.8894     1.8894    -0.0000
 32 H      0.6970     1.0000     0.3030     0.9716     0.9716     0.0000
 33 H      0.7363     1.0000     0.2637     0.9887     0.9887    -0.0000
 34 O      8.5677     8.0000    -0.5677     1.8425     1.8425     0.0000
 35 H      0.7165     1.0000     0.2835     0.9571     0.9571     0.0000
 36 H      0.7315     1.0000     0.2685     0.9749     0.9749    -0.0000
 37 O      8.5231     8.0000    -0.5231     1.8864     1.8864     0.0000
 38 H      0.7369     1.0000     0.2631     0.9657     0.9657     0.0000
 39 H      0.7414     1.0000     0.2586     0.9921     0.9921     0.0000
 40 O      8.6326     8.0000    -0.6326     1.8895     1.8895    -0.0000
 41 H      0.6666     1.0000     0.3334     0.9204     0.9204    -0.0000
 42 H      0.6699     1.0000     0.3301     0.9070     0.9070    -0.0000
 43 O      8.6999     8.0000    -0.6999     1.8914     1.8914    -0.0000
 44 H      0.6661     1.0000     0.3339     0.9397     0.9397     0.0000
 45 H      0.6811     1.0000     0.3189     0.9485     0.9485    -0.0000
 46 O      8.5601     8.0000    -0.5601     1.9231     1.9231    -0.0000
 47 H      0.6502     1.0000     0.3498     0.9308     0.9308    -0.0000
 48 H      0.7530     1.0000     0.2470     1.0012     1.0012    -0.0000
 49 O      8.5169     8.0000    -0.5169     1.9087     1.9087     0.0000
 50 H      0.7742     1.0000     0.2258     1.0171     1.0171     0.0000
 51 H      0.7428     1.0000     0.2572     0.9852     0.9852     0.0000
 52 O      8.5122     8.0000    -0.5122     1.9600     1.9600    -0.0000
 53 H      0.7268     1.0000     0.2732     0.9665     0.9665    -0.0000
 54 H      0.7241     1.0000     0.2759     0.9363     0.9363     0.0000
 55 O      8.6094     8.0000    -0.6094     1.8304     1.8304    -0.0000
 56 H      0.6710     1.0000     0.3290     0.9046     0.9046     0.0000
 57 H      0.7276     1.0000     0.2724     1.0066     1.0066     0.0000
 58 O      8.5525     8.0000    -0.5525     1.8924     1.8924     0.0000
 59 H      0.7937     1.0000     0.2063     1.0067     1.0067     0.0000
 60 H      0.6843     1.0000     0.3157     0.9445     0.9445    -0.0000
 61 O      8.4827     8.0000    -0.4827     1.9796     1.9796    -0.0000
 62 H      0.7472     1.0000     0.2528     0.9821     0.9821     0.0000
 63 H      0.6964     1.0000     0.3036     0.9406     0.9406    -0.0000
 64 O      8.6174     8.0000    -0.6174     1.8130     1.8130     0.0000
 65 H      0.6395     1.0000     0.3605     0.8882     0.8882     0.0000
 66 H      0.7810     1.0000     0.2190     1.0011     1.0011     0.0000
 67 O      8.5390     8.0000    -0.5390     1.8836     1.8836    -0.0000
 68 H      0.7413     1.0000     0.2587     0.9984     0.9984     0.0000
 69 H      0.7488     1.0000     0.2512     0.9893     0.9893    -0.0000
 70 O      8.5080     8.0000    -0.5080     1.9314     1.9314    -0.0000
 71 H      0.7125     1.0000     0.2875     0.9499     0.9499    -0.0000
 72 H      0.7323     1.0000     0.2677     0.9591     0.9591    -0.0000
 73 O      8.4880     8.0000    -0.4880     1.9733     1.9733    -0.0000
 74 H      0.7344     1.0000     0.2656     0.9593     0.9593    -0.0000
 75 H      0.7194     1.0000     0.2806     0.9531     0.9531     0.0000
 76 O      8.5722     8.0000    -0.5722     1.8766     1.8766    -0.0000
 77 H      0.6922     1.0000     0.3078     0.9344     0.9344    -0.0000
 78 H      0.7384     1.0000     0.2616     1.0010     1.0010    -0.0000
 79 O      8.5998     8.0000    -0.5998     1.8048     1.8048    -0.0000
 80 H      0.6851     1.0000     0.3149     0.9607     0.9607     0.0000
 81 H      0.7322     1.0000     0.2678     0.9587     0.9587     0.0000
 82 O      8.5362     8.0000    -0.5362     1.8530     1.8530     0.0000
 83 H      0.7999     1.0000     0.2001     1.0029     1.0029     0.0000
 84 H      0.6356     1.0000     0.3644     0.8674     0.8674     0.0000
 85 O      8.5824     8.0000    -0.5824     1.8770     1.8770    -0.0000
 86 H      0.6678     1.0000     0.3322     0.9125     0.9125    -0.0000
 87 H      0.7485     1.0000     0.2515     1.0167     1.0167     0.0000
 88 O      8.5340     8.0000    -0.5340     1.9387     1.9387    -0.0000
 89 H      0.7153     1.0000     0.2847     0.9534     0.9534    -0.0000
 90 H      0.7161     1.0000     0.2839     0.9623     0.9623    -0.0000
 91 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 92 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 93 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
226 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
227 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
228 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
229 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
230 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
231 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
232 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
233 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
234 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
235 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
236 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
237 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
238 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
239 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
240 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
241 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
242 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
243 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
244 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
245 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
246 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
247 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
248 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
249 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
250 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
251 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
252 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
253 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
254 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
255 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0292 B(  0-C ,  2-H ) :   1.0006 B(  0-C ,  3-C ) :   0.7198 
B(  0-C ,  6-C ) :   0.1188 B(  0-C , 14-O ) :   0.6717 B(  3-C ,  4-H ) :   0.9693 
B(  3-C ,  5-H ) :   0.9622 B(  3-C ,  6-C ) :   0.6887 B(  3-C ,  9-C ) :   0.1649 
B(  3-C , 31-O ) :   0.1062 B(  6-C ,  7-H ) :   1.0574 B(  6-C ,  8-H ) :   1.0511 
B(  6-C ,  9-C ) :   0.6715 B(  6-C , 52-O ) :   0.1483 B(  9-C , 10-H ) :   1.0829 
B(  9-C , 11-H ) :   0.9992 B(  9-C , 12-O ) :   0.8963 B(  9-C , 19-O ) :  -0.1153 
B( 12-O , 13-H ) :   0.9444 B( 12-O , 19-O ) :   0.1466 B( 14-O , 15-H ) :   0.9179 
B( 14-O , 28-O ) :   0.1250 B( 15-H , 28-O ) :  -0.1051 B( 16-O , 17-H ) :   0.8317 
B( 16-O , 18-H ) :   0.9432 B( 19-O , 20-H ) :   0.9002 B( 19-O , 21-H ) :   0.9287 
B( 22-O , 23-H ) :   0.9213 B( 22-O , 24-H ) :   0.9061 B( 25-O , 26-H ) :   0.8930 
B( 25-O , 27-H ) :   0.9240 B( 28-O , 29-H ) :   0.8623 B( 28-O , 30-H ) :   0.9227 
B( 31-O , 32-H ) :   0.8568 B( 31-O , 33-H ) :   0.9732 B( 34-O , 35-H ) :   0.9474 
B( 34-O , 36-H ) :   0.9016 B( 37-O , 38-H ) :   0.9533 B( 37-O , 39-H ) :   0.9190 
B( 40-O , 41-H ) :   0.9141 B( 40-O , 42-H ) :   0.9048 B( 43-O , 44-H ) :   0.9374 
B( 43-O , 45-H ) :   0.8598 B( 46-O , 47-H ) :   0.8547 B( 46-O , 48-H ) :   0.9860 
B( 49-O , 50-H ) :   0.9591 B( 49-O , 51-H ) :   0.9196 B( 52-O , 53-H ) :   0.9609 
B( 52-O , 54-H ) :   0.9234 B( 55-O , 56-H ) :   0.8871 B( 55-O , 57-H ) :   0.9239 
B( 58-O , 59-H ) :   0.9314 B( 58-O , 60-H ) :   0.9391 B( 61-O , 62-H ) :   0.9590 
B( 61-O , 63-H ) :   0.9295 B( 64-O , 65-H ) :   0.8178 B( 64-O , 66-H ) :   0.9779 
B( 67-O , 68-H ) :   0.8987 B( 67-O , 69-H ) :   0.9719 B( 70-O , 71-H ) :   0.9451 
B( 70-O , 72-H ) :   0.9470 B( 73-O , 74-H ) :   0.9435 B( 73-O , 75-H ) :   0.9421 
B( 76-O , 77-H ) :   0.9248 B( 76-O , 78-H ) :   0.9475 B( 79-O , 80-H ) :   0.9463 
B( 79-O , 81-H ) :   0.8892 B( 82-O , 83-H ) :   0.9458 B( 82-O , 84-H ) :   0.8584 
B( 85-O , 86-H ) :   0.9028 B( 85-O , 87-H ) :   0.9535 B( 88-O , 89-H ) :   0.9346 
B( 88-O , 90-H ) :   0.9482 

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

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

Total SCF time: 0 days 0 hours 7 min 36 sec 

Total time                  ....     456.837 sec
Sum of individual times     ....     443.232 sec  ( 97.0%)

Fock matrix formation       ....     391.868 sec  ( 85.8%)
  Split-RI-J                ....      33.349 sec  (  8.5% of F)
  Chain of spheres X        ....     327.130 sec  ( 83.5% of F)
  XC integration            ....      25.268 sec  (  6.4% of F)
    Basis function eval.    ....       4.706 sec  ( 18.6% of XC)
    Density eval.           ....       9.667 sec  ( 38.3% of XC)
    XC-Functional eval.     ....       0.257 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.426 sec  ( 25.4% of XC)
Diagonalization             ....       8.156 sec  (  1.8%)
Density matrix formation    ....       1.400 sec  (  0.3%)
Population analysis         ....       2.487 sec  (  0.5%)
Initial guess               ....       4.125 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.616 sec  (  1.9%)
SOSCF solution              ....       8.321 sec  (  1.8%)
Grid generation             ....      18.259 sec  (  4.0%)

Maximum memory used throughout the entire SCF-calculation: 844.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2392.095945011217
-------------------------   --------------------



           ************************************************************
           *        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                  ...  625
Basis set dimensions             ... 2266
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.5 sec)
RI-J gradient            (SHARK) ... done (  7.8 sec)
COSX-gradient                    ... done ( 85.8 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1602 FIXED CARTESIAN COORDINATES
   1   C   :    0.006033513    0.002979241    0.008644230
   2   H   :    0.005101376    0.005740800   -0.013149301
   3   H   :   -0.011556721    0.007577595   -0.003123814
   4   C   :   -0.023983546   -0.039133769    0.023908142
   5   H   :    0.004570577   -0.007462612   -0.015420198
   6   H   :    0.014209716   -0.000053977   -0.015971398
   7   C   :    0.009521142    0.058662962   -0.022938541
   8   H   :   -0.009192778   -0.013673982    0.024878313
   9   H   :    0.014609593   -0.004243848    0.003308614
  10   C   :   -0.022983976    0.005582801    0.033026979
  11   H   :   -0.005722440   -0.009669243   -0.003352162
  12   H   :    0.011433569    0.009279923   -0.010438163
  13   O   :    0.010685126   -0.008545037   -0.005502325
  14   H   :   -0.004026475   -0.003202450   -0.006349684
  15   O   :   -0.003890453   -0.005125459   -0.005395253
  16   H   :   -0.002523526   -0.001712932    0.007917349
  17   O   :   -0.015158474    0.013071421    0.009082853
  18   H   :    0.009598787   -0.005044895   -0.018649383
  19   H   :    0.013984554   -0.008829859    0.007118134
  20   O   :   -0.001276807    0.020032908   -0.029293326
  21   H   :    0.002970622   -0.008231703    0.016019175
  22   H   :    0.002393384   -0.011099522    0.014296586
  23   O   :    0.002746314   -0.011756921    0.044489613
  24   H   :    0.004586967    0.000834783   -0.004420956
  25   H   :   -0.004049868    0.007481027   -0.038847474
  26   O   :    0.002229045    0.027099983    0.025819689
  27   H   :    0.001121316   -0.022948631   -0.031457329
  28   H   :   -0.009405908   -0.005319244    0.003890424
  29   O   :    0.009518835    0.000744093   -0.005413254
  30   H   :   -0.000276349    0.000144480   -0.001584813
  31   H   :   -0.004537809    0.003525464    0.005470982
  32   O   :   -0.003618929   -0.001248040    0.010884363
  33   H   :   -0.006471528    0.017017700    0.003222232
  34   H   :    0.017424156   -0.006792762   -0.028533825
  35   O   :    0.007086727   -0.011904762    0.012055841
  36   H   :   -0.019667649   -0.004421068   -0.004562294
  37   H   :    0.008771767    0.004987539   -0.006635367
  38   O   :    0.037591949    0.029992565   -0.013491022
  39   H   :   -0.031401423   -0.038806865   -0.000629471
  40   H   :    0.001956947   -0.003348877    0.013680083
  41   O   :    0.008197436   -0.016140193    0.020919057
  42   H   :   -0.015397855    0.012692444    0.003680021
  43   H   :   -0.003184159    0.008607334   -0.014484578
  44   O   :    0.042757827    0.003551906   -0.019885719
  45   H   :   -0.000215144   -0.023120159   -0.001009191
  46   H   :   -0.019382844    0.002646206    0.011670808
  47   O   :   -0.015929768    0.063248842   -0.012113586
  48   H   :   -0.019079305   -0.029829090    0.022597712
  49   H   :    0.034530358   -0.030076482    0.009725401
  50   O   :   -0.010816528   -0.055722040    0.002288992
  51   H   :    0.015403817    0.039434717    0.004095299
  52   H   :   -0.012935398    0.011264062   -0.008360188
  53   O   :   -0.004725201   -0.010838693   -0.006062157
  54   H   :    0.036655019   -0.008800778   -0.007046675
  55   H   :   -0.030538467    0.037040662    0.006900906
  56   O   :    0.020034405    0.015763583   -0.029833331
  57   H   :   -0.004157371   -0.003201827   -0.004363216
  58   H   :   -0.005604549   -0.005905010    0.011874437
  59   O   :   -0.059675444    0.010849764   -0.032545195
  60   H   :    0.043719939   -0.010940728    0.037400999
  61   H   :   -0.001243676   -0.005426000   -0.002262118
  62   O   :   -0.010610201    0.006739830    0.011528597
  63   H   :   -0.000776808    0.014815873    0.001011813
  64   H   :    0.006003736   -0.008891639    0.005246879
  65   O   :    0.003028791   -0.052467558   -0.020753792
  66   H   :   -0.006570312    0.009595470    0.022568774
  67   H   :   -0.002362683    0.031841544   -0.003053643
  68   O   :    0.012019783   -0.002227716    0.001606958
  69   H   :    0.007757189   -0.009173164   -0.012835220
  70   H   :   -0.021242613   -0.000715329    0.022624481
  71   O   :    0.019158011    0.018634993    0.007517699
  72   H   :   -0.002372099    0.000922833   -0.003604933
  73   H   :   -0.016649374   -0.018504674   -0.010314402
  74   O   :    0.007410344    0.008288439    0.011120361
  75   H   :   -0.013166214   -0.014894388   -0.026392272
  76   H   :    0.018125315    0.004243557    0.005366878
  77   O   :    0.020879503    0.018525516   -0.014994118
  78   H   :   -0.005410774    0.004872788    0.009325679
  79   H   :   -0.008620818   -0.015125417    0.008669964
  80   O   :   -0.029844614   -0.012652753   -0.007216755
  81   H   :    0.025245837    0.023305246    0.002375702
  82   H   :    0.002965571   -0.007377908    0.002957403
  83   O   :    0.005176460   -0.000386874   -0.054780029
  84   H   :   -0.003201171    0.017493164    0.030478309
  85   H   :    0.005168111   -0.007902594    0.013626979
  86   O   :   -0.045950108   -0.055154957    0.014245343
  87   H   :    0.020538226   -0.007334817   -0.019295177
  88   H   :    0.022943914    0.048853476   -0.002901264
  89   O   :   -0.008449348   -0.020981590   -0.004836140
  90   H   :    0.002383173    0.017598391    0.004857178
  91   H   :    0.008565605    0.015539949   -0.003040425
  92   Q   :   -0.196312772    0.196736549    0.102668938
  93   Q   :    0.250123227   -0.023270431    0.093828278
  94   Q   :   -0.065447505   -0.169388154   -0.214568083
  95   Q   :    0.183179428   -0.184116895   -0.101894188
  96   Q   :    0.095980274    0.202728674    0.149972130
  97   Q   :   -0.278305908   -0.011504319   -0.051280194
  98   Q   :   -0.198174400   -0.110915725   -0.137694017
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 378   Q   :    0.243087831    0.044991049   -0.002277365
 379   Q   :   -0.087485222   -0.126181566   -0.157943907
 380   Q   :   -0.116902585    0.018141132   -0.274547318
 381   Q   :   -0.043118528   -0.185887986    0.176081099
 382   Q   :    0.173416749    0.157963559    0.099529165
 383   Q   :   -0.115597654    0.295992953    0.023110223
 384   Q   :    0.011223002   -0.147875361   -0.234900408
 385   Q   :    0.108339856   -0.141795728    0.205931577
 386   Q   :   -0.249225564   -0.040261869    0.034064696
 387   Q   :    0.124223130   -0.025132975   -0.257317243
 388   Q   :    0.130356636    0.054772988    0.217193187
 389   Q   :   -0.029612102   -0.216606738   -0.145596389
 390   Q   :   -0.109598374    0.054740818    0.271855228
 391   Q   :    0.131847492    0.182229662   -0.113021831
 392   Q   :   -0.137355004    0.173000777    0.208804028
 393   Q   :    0.048414347    0.047291935   -0.240083332
 394   Q   :    0.075534869   -0.217735930    0.035169392
 395   Q   :    0.087050406    0.030875847    0.209721577
 396   Q   :   -0.248201463   -0.008185807   -0.074747525
 397   Q   :    0.162656170   -0.023057478   -0.142995576
 398   Q   :    0.003338139    0.272319003    0.049597073
 399   Q   :   -0.126224488   -0.218303969    0.143090990
 400   Q   :    0.116459467   -0.054268191   -0.187247351
 401   Q   :   -0.181897322   -0.019810757   -0.205909520
 402   Q   :    0.236074805   -0.096531536   -0.004612998
 403   Q   :   -0.052198706    0.113728236    0.222499731
 404   Q   :    0.117838216    0.209759925   -0.002758245
 405   Q   :   -0.156900535   -0.083256868    0.147971717
 406   Q   :    0.041491204   -0.118669565   -0.135562726
 407   Q   :    0.084618495   -0.208874443    0.184561336
 408   Q   :    0.075951570   -0.010170981   -0.293305106
 409   Q   :   -0.146557724    0.225032567    0.109895166
 410   Q   :    0.041469268    0.109360330    0.266160084
 411   Q   :    0.008367282    0.160273177   -0.210004423
 412   Q   :   -0.042593572   -0.272988777   -0.068714291
 413   Q   :    0.247417831    0.102881351   -0.015101236
 414   Q   :   -0.130075669   -0.202372230   -0.149677665
 415   Q   :   -0.124767635    0.097808935    0.152838238
 416   Q   :    0.266988008    0.033573118   -0.051118474
 417   Q   :   -0.146658065   -0.005464908    0.256983656
 418   Q   :   -0.127172641   -0.030630744   -0.205336793
 419   Q   :   -0.090687901    0.166305364   -0.156688876
 420   Q   :    0.144910406   -0.233308756   -0.057793218
 421   Q   :   -0.046028536    0.067906309    0.226313956
 422   Q   :    0.174885363    0.215724301   -0.109202698
 423   Q   :   -0.233282315   -0.061555221   -0.116471860
 424   Q   :    0.045704277   -0.152948872    0.223170229
 425   Q   :    0.146157356   -0.210749960    0.117266637
 426   Q   :   -0.052115558   -0.016323195   -0.286820594
 427   Q   :   -0.092274515    0.227009202    0.165300321
 428   Q   :    0.050370352    0.157983024    0.238862417
 429   Q   :    0.120570793   -0.005201724   -0.228266709
 430   Q   :   -0.169075065   -0.147880963   -0.008344656
 431   Q   :   -0.029303899    0.226991296    0.128877056
 432   Q   :    0.265456188   -0.096503866   -0.133692883
 433   Q   :   -0.237188018   -0.139734223   -0.014319193
 434   Q   :   -0.017906570    0.084789035    0.248924126
 435   Q   :   -0.192966658    0.079520178   -0.217871954
 436   Q   :    0.211018857   -0.163802622   -0.043160609
 437   Q   :    0.262284677   -0.027571401   -0.050468114
 438   Q   :   -0.152838438    0.223665938   -0.149606789
 439   Q   :   -0.111415377   -0.190856186    0.199720500
 440   Q   :    0.257705769    0.002803291    0.165832401
 441   Q   :   -0.170034773   -0.231183796   -0.021250937
 442   Q   :   -0.093369557    0.226420151   -0.147670916
 443   Q   :   -0.035451801   -0.010698424   -0.264429284
 444   Q   :    0.164749635   -0.160651049    0.161956285
 445   Q   :   -0.138757952    0.175284548    0.113128902
 446   Q   :    0.098929559   -0.223077189    0.138106669
 447   Q   :   -0.229073114    0.003092148   -0.183086390
 448   Q   :    0.133616413    0.221807981    0.040700847
 449   Q   :    0.070896518    0.077972067   -0.259711821
 450   Q   :   -0.210177825    0.045262887    0.138165028
 451   Q   :    0.136764664   -0.131473987    0.123215042
 452   Q   :    0.140940264   -0.181099199   -0.133817594
 453   Q   :    0.046596332    0.264947979   -0.007386363
 454   Q   :   -0.184516999   -0.087704216    0.127709250
 455   Q   :    0.172013684    0.124174952    0.166291576
 456   Q   :    0.075564122   -0.208156454   -0.205185359
 457   Q   :   -0.250961123    0.071017773    0.030606049
 458   Q   :    0.010646955    0.148921165   -0.201281986
 459   Q   :    0.178438330   -0.116280879    0.129185223
 460   Q   :   -0.184180717   -0.023513867    0.083781149
 461   Q   :    0.167559467    0.260533306    0.080560680
 462   Q   :   -0.209424451   -0.048757308    0.050056830
 463   Q   :    0.048804844   -0.199579146   -0.138693364
 464   Q   :   -0.257610832   -0.000214075    0.115538641
 465   Q   :    0.226555144    0.007818668    0.105281132
 466   Q   :    0.022157591   -0.015241323   -0.214454818
 467   Q   :   -0.200026518    0.183490268   -0.020734067
 468   Q   :    0.022878092   -0.219853822    0.179237126
 469   Q   :    0.177017976    0.026363128   -0.154114920
 470   Q   :   -0.270251065    0.064473919   -0.035548353
 471   Q   :    0.137457568   -0.112056959   -0.214641655
 472   Q   :    0.134241097    0.052877428    0.252563393
 473   Q   :    0.047575653    0.098471765   -0.234013147
 474   Q   :    0.144786039   -0.123948191    0.161762840
 475   Q   :   -0.187994507    0.033244571    0.071912324
 476   Q   :    0.217930762    0.101800945    0.097442502
 477   Q   :   -0.190760877    0.147979583   -0.153617158
 478   Q   :   -0.034001676   -0.260892095    0.064187942
 479   Q   :   -0.197419608   -0.287630529   -0.009553635
 480   Q   :   -0.119525719    0.253354586   -0.069647387
 481   Q   :    0.310665901    0.033491218    0.085365411
 482   Q   :   -0.171189854    0.115364555    0.201527285
 483   Q   :   -0.074496201   -0.252521142   -0.160323410
 484   Q   :    0.255815166    0.135064401   -0.041429811
 485   Q   :   -0.234354950    0.005150124    0.090089703
 486   Q   :    0.232169816   -0.148907368    0.069940124
 487   Q   :    0.004324559    0.143743172   -0.160925319
 488   Q   :   -0.055153174   -0.137878524   -0.224443591
 489   Q   :    0.155160293    0.171402430    0.063693208
 490   Q   :   -0.104751236   -0.044212516    0.149453944
 491   Q   :    0.239154605    0.083819491   -0.078575671
 492   Q   :   -0.140697086    0.075547325    0.197372301
 493   Q   :   -0.102483727   -0.153761124   -0.106040739
 494   Q   :    0.160011348    0.132483088   -0.238658086
 495   Q   :   -0.184617121    0.180347329    0.159388543
 496   Q   :    0.023376514   -0.308600552    0.083955969
 497   Q   :    0.015118979    0.248751777    0.108802282
 498   Q   :    0.176339693   -0.122616153   -0.119536497
 499   Q   :   -0.183362263   -0.131667084    0.015873989
 500   Q   :   -0.120115782   -0.269526336   -0.018720034
 501   Q   :    0.161995317    0.085317591    0.233115298
 502   Q   :   -0.043976191    0.184311579   -0.216678322
 503   Q   :   -0.082747523    0.131301809   -0.246158060
 504   Q   :   -0.173851058   -0.119179748    0.190298234
 505   Q   :    0.254442761   -0.014860189    0.051874764
 506   Q   :    0.193917705   -0.048223348   -0.162549977
 507   Q   :    0.054315816    0.031070650    0.318496682
 508   Q   :   -0.248417246    0.027851542   -0.144722613
 509   Q   :    0.161453569   -0.121597638   -0.242785315
 510   Q   :    0.046474633    0.311520996    0.034784845
 511   Q   :   -0.198409683   -0.176387453    0.201943355
 512   Q   :   -0.011300461    0.276999250   -0.049087862
 513   Q   :   -0.263867850   -0.142900109    0.106681317
 514   Q   :    0.269366184   -0.134167317   -0.052120254
 515   Q   :    0.158852430   -0.272560337   -0.050858424
 516   Q   :   -0.250215413    0.059214385   -0.163153350
 517   Q   :    0.090224917    0.210445153    0.206491260
 518   Q   :    0.072021409    0.026873834   -0.246553351
 519   Q   :   -0.224981720   -0.059455812    0.083959097
 520   Q   :    0.154142019    0.021747908    0.159547011
 521   Q   :   -0.186104228    0.172154186    0.134553472
 522   Q   :   -0.008442896   -0.049387285   -0.273252567
 523   Q   :    0.187056229   -0.124507373    0.142926117
 524   Q   :    0.061456851   -0.154255596   -0.224351702
 525   Q   :    0.110372242    0.206539186    0.101442050
 526   Q   :   -0.170480917   -0.055989491    0.123318054
 527   Q   :   -0.189850175    0.168739870    0.128479845
 528   Q   :    0.001847653   -0.300212543   -0.004782370
 529   Q   :    0.187657046    0.135432702   -0.147779967
 530   Q   :    0.168456884    0.227171464    0.067497627
 531   Q   :   -0.000295076   -0.121075389   -0.202984258
 532   Q   :   -0.170162157   -0.095638277    0.132157358
 533   Q   :   -0.045825825   -0.298566226    0.010531373
 534   Q   :    0.216134035    0.131253480    0.170581770
 535   Q   :   -0.173831439    0.170873577   -0.171950231
 536   Q   :    0.137025389   -0.221585256   -0.030399731
 537   Q   :    0.128889263    0.269047634    0.017825694
 538   Q   :   -0.257246577   -0.029381993    0.011177794
 539   Q   :    0.141007502    0.027411388    0.196045674
 540   Q   :   -0.096754386   -0.185009911   -0.115636650
 541   Q   :   -0.048645270    0.151255235   -0.071514714
 542   Q   :    0.200995044    0.179254286    0.070122420
 543   Q   :    0.058345668   -0.269012544    0.005978738
 544   Q   :   -0.268775465    0.092260551   -0.074649384
 545   Q   :   -0.189714057    0.189656270   -0.068253967
 546   Q   :    0.293945817    0.018638626   -0.025831003
 547   Q   :   -0.100313364   -0.209855447    0.093496359
 548   Q   :    0.126024588    0.238615043    0.103498368
 549   Q   :   -0.267264960   -0.055061841    0.059616569
 550   Q   :    0.148306695   -0.174613771   -0.175533319
 551   Q   :    0.176497373    0.116734803   -0.222376674
 552   Q   :    0.035266709   -0.258850166    0.110672577
 553   Q   :   -0.212037722    0.139772468    0.096621665
 554   Q   :   -0.195255348    0.180556933    0.141781510
 555   Q   :    0.301824556   -0.017030653    0.074377476
 556   Q   :   -0.101748192   -0.154268367   -0.204444639
 557   Q   :   -0.037692723    0.117146942    0.276022732
 558   Q   :   -0.205126780   -0.140516050   -0.106807367
 559   Q   :    0.243408544    0.015614992   -0.162027435
 560   Q   :   -0.283166384   -0.053318125   -0.018890979
 561   Q   :    0.124660835    0.252273510   -0.096538774
 562   Q   :    0.153804991   -0.203234098    0.112111229
 563   Q   :   -0.171839184    0.164941232    0.163819668
 564   Q   :    0.109375236   -0.214467426    0.082048399
 565   Q   :    0.066404370    0.054720772   -0.238603512
 566   Q   :   -0.170361833    0.063323825    0.255048929
 567   Q   :   -0.136422797   -0.091903041   -0.230855769
 568   Q   :    0.302883818    0.033636139   -0.020170197
 569   Q   :    0.190650223    0.081541037   -0.196574869
 570   Q   :   -0.196801806    0.172895713    0.113319183
 571   Q   :    0.010130081   -0.276729821    0.081871128
 572   Q   :    0.187104048   -0.250045291    0.018242753
 573   Q   :    0.043657861    0.232874773   -0.117623188
 574   Q   :   -0.215917262    0.010065712    0.103952942
 575   Q   :    0.130557472   -0.186201205    0.168066586
 576   Q   :   -0.130172603   -0.099457356   -0.231039765
 577   Q   :    0.006085724    0.299660961    0.055004293
 578   Q   :   -0.155662935   -0.113827115    0.148422733
 579   Q   :    0.140437017    0.235407552    0.031286514
 580   Q   :    0.012491576   -0.104516304   -0.177993947
 581   Q   :   -0.071499435    0.221287509   -0.122398607
 582   Q   :    0.045414648   -0.075476699    0.252402375
 583   Q   :    0.020345158   -0.154935498   -0.118193861
 584   Q   :   -0.005741709    0.277222130   -0.057793308
 585   Q   :   -0.113858997   -0.126054881    0.204198031
 586   Q   :    0.131344232   -0.155703245   -0.145027405
 587   Q   :   -0.143181321   -0.031071394    0.257063982
 588   Q   :    0.103304736   -0.194834783   -0.144281429
 589   Q   :    0.029403202    0.206899526   -0.110007299
 590   Q   :   -0.014284131   -0.255420190   -0.099632519
 591   Q   :    0.197438814    0.086463443    0.169844162
 592   Q   :   -0.180042054    0.167673739   -0.077011068
 593   Q   :    0.166033607    0.243108973   -0.051928170
 594   Q   :   -0.225114065   -0.074977287   -0.142042889
 595   Q   :    0.072004353   -0.168891901    0.195078066
 596   Q   :   -0.167105654   -0.100767958    0.204397961
 597   Q   :   -0.073177986    0.039956539   -0.262575696
 598   Q   :    0.240686594    0.050090621    0.057178110
 599   Q   :    0.048266168    0.227607097   -0.184186604
 600   Q   :   -0.080180937    0.014604737    0.269833251
 601   Q   :    0.030471426   -0.236806701   -0.074916705
 602   Q   :    0.246713113   -0.103725621   -0.107090870
 603   Q   :   -0.164502651    0.184810890   -0.127083076
 604   Q   :   -0.088058885   -0.072630612    0.237290583
 605   Q   :   -0.043314209    0.181811810    0.177976469
 606   Q   :    0.197913942   -0.163254189   -0.047217917
 607   Q   :   -0.147217596   -0.007757137   -0.134017317
 608   Q   :    0.287128214    0.036339323   -0.015067415
 609   Q   :   -0.186955649    0.138874715    0.153890656
 610   Q   :   -0.101018889   -0.169433916   -0.143525155
 611   Q   :   -0.246486734    0.000182171   -0.137949560
 612   Q   :    0.054200236   -0.191699104    0.201023727
 613   Q   :    0.180698225    0.195546072   -0.062041027
 614   Q   :    0.155776401    0.171269255   -0.132300144
 615   Q   :   -0.039658054   -0.034530049    0.270666933
 616   Q   :   -0.110781127   -0.138082470   -0.138747603
 617   Q   :   -0.245727329   -0.100223443   -0.042515031
 618   Q   :    0.083797221    0.222246840   -0.151218666
 619   Q   :    0.158061687   -0.122228730    0.196991795
 620   Q   :    0.226183944    0.075262932   -0.075955410
 621   Q   :   -0.171592106   -0.188053793   -0.127257144
 622   Q   :   -0.070791363    0.107805156    0.193767418
 623   Q   :    0.029293092    0.077633742   -0.238711959
 624   Q   :   -0.112655096   -0.238850956    0.111489582
 625   Q   :    0.079472099    0.153741307    0.130309420

Difference to translation invariance:
           :    0.0002342844    0.0004872168   -0.0000826097

Difference to rotation invariance:
           :   -0.0174799852    0.0056549859    0.0052729653

Norm of the cartesian gradient     ...    6.3400778638
RMS gradient                       ...    0.1464178265
MAX gradient                       ...    0.3195900275

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

Total SCF gradient time            ...      145.071 sec

One electron gradient       ....      22.516 sec  ( 15.5%)
RI-J Coulomb gradient       ....       7.820 sec  (  5.4%)
COSX gradient               ....      85.836 sec  ( 59.2%)
XC gradient                 ....      12.514 sec  (  8.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 606.9 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                                         ... final012.orca.gbw
Electron density                                ... final012.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.509577, 21.844673 21.348811)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -1.31695       0.26598       0.28711
Nuclear contribution   :     -1.98396      -8.25349     -11.57152
                        -----------------------------------------
Total Dipole Moment    :     -3.30091      -7.98751     -11.28441
                        -----------------------------------------
Magnitude (a.u.)       :     14.21387
Magnitude (Debye)      :     36.12880



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002572     0.001753     0.001582 
Rotational constants in MHz :    77.099127    52.565219    47.434239 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -12.322432    -5.711769    -4.191371 
x,y,z [Debye]:   -31.321134   -14.518163   -10.653618 

 

Timings for individual modules:

Sum of individual times         ...      621.962 sec (=  10.366 min)
GTO integral calculation        ...       11.154 sec (=   0.186 min)   1.8 %
SCF iterations                  ...      461.398 sec (=   7.690 min)  74.2 %
SCF Gradient evaluation         ...      149.410 sec (=   2.490 min)  24.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 28 seconds 960 msec
