
                                 *****************
                                 * 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 = final022.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.04  12.19  9.6  #1
| 28>   H  10.36  11.83  8.62  #2
| 29>   H  10.68  13  9.9  #3
| 30>   C  10.16  11.04  10.52  #4
| 31>   H  9.79  11.38  11.52  #5
| 32>   H  9.49  10.2  10.13  #6
| 33>   C  11.51  10.3  10.7  #7
| 34>   H  12.41  10.89  10.63  #8
| 35>   H  11.58  9.49  10  #9
| 36>   C  11.59  9.54  12.07  #10
| 37>   H  10.79  8.74  12.13  #11
| 38>   H  11.35  10.24  12.88  #12
| 39>   O  12.94  9.08  12.16  #13
| 40>   H  13.16  8.9  13.11  #14
| 41>   O  8.68  12.52  9.5  #15
| 42>   H  8.58  13  8.67  #16
| 43>   O  7.94  14.54  11.57  #17
| 44>   H  7.13  14.71  12.07  #18
| 45>   H  7.89  13.72  11.12  #19
| 46>   O  14.92  9.61  10.26  #20
| 47>   H  15.66  9.05  10.17  #21
| 48>   H  14.35  9.19  10.89  #22
| 49>   O  10.53  11.91  14.19  #23
| 50>   H  10.7  11.82  15.15  #24
| 51>   H  9.56  11.88  14.12  #25
| 52>   O  8.95  14.18  7.4  #26
| 53>   H  9.52  14.88  7.7  #27
| 54>   H  8.18  14.65  7.1  #28
| 55>   O  9.43  7.54  8.31  #29
| 56>   H  8.61  7.67  7.82  #30
| 57>   H  9.08  7.78  9.18  #31
| 58>   O  11.63  7.46  6.48  #32
| 59>   H  10.95  7.69  7.09  #33
| 60>   H  11.39  7.81  5.59  #34
| 61>   O  9.39  15.72  13.72  #35
| 62>   H  10.3  15.65  14.01  #36
| 63>   H  9.17  15.15  12.97  #37
| 64>   O  12.11  13.8  13.2  #38
| 65>   H  11.61  13.18  13.72  #39
| 66>   H  12.14  14.55  13.85  #40
| 67>   O  6.4  9  9.95  #41
| 68>   H  7.19  8.45  10.1  #42
| 69>   H  6.42  9.65  10.66  #43
| 70>   O  9.61  11.62  5.67  #44
| 71>   H  9.6  12.35  6.23  #45
| 72>   H  9.73  11.9  4.77  #46
| 73>   O  13.72  9.14  7.56  #47
| 74>   H  13.83  9.37  8.51  #48
| 75>   H  13.06  8.54  7.43  #49
| 76>   O  8.35  7.56  11.1  #50
| 77>   H  7.83  7.98  11.78  #51
| 78>   H  8.51  6.69  11.44  #52
| 79>   O  9.63  16.78  10.85  #53
| 80>   H  9.04  16.07  11.09  #54
| 81>   H  10.1  16.4  10.09  #55
| 82>   O  8.12  9.33  6.12  #56
| 83>   H  8.97  9.84  6.04  #57
| 84>   H  7.89  8.89  5.27  #58
| 85>   O  5.51  15.1  12.88  #59
| 86>   H  5.44  15.06  13.79  #60
| 87>   H  4.86  15.76  12.54  #61
| 88>   O  14.27  9.07  14.48  #62
| 89>   H  14.04  10.01  14.28  #63
| 90>   H  14.92  8.76  13.82  #64
| 91>   O  9.39  12.5  17.03  #65
| 92>   H  8.48  12.36  17.23  #66
| 93>   H  9.36  13.27  16.4  #67
| 94>   O  12.91  14.53  8.52  #68
| 95>   H  13.06  13.93  7.71  #69
| 96>   H  13.08  13.85  9.24  #70
| 97>   O  17.63  8.42  10.05  #71
| 98>   H  17.59  9.35  9.68  #72
| 99>   H  17.55  8.4  10.99  #73
|100>   O  13.09  7.25  16.07  #74
|101>   H  13.4  7.88  15.37  #75
|102>   H  12.89  6.42  15.68  #76
|103>   O  10.96  5.25  9.46  #77
|104>   H  11.88  5.49  9.65  #78
|105>   H  10.48  6.11  9.24  #79
|106>   O  5.56  13.21  8.95  #80
|107>   H  5.61  13.86  8.28  #81
|108>   H  5.78  12.41  8.39  #82
|109>   O  8.96  8.46  14.52  #83
|110>   H  9.61  8.54  15.18  #84
|111>   H  8.93  9.27  13.96  #85
|112>   O  16.18  6.94  8.41  #86
|113>   H  15.55  7.51  7.88  #87
|114>   H  16.76  7.53  8.99  #88
|115>   O  6.83  16.51  9.72  #89
|116>   H  7.08  15.91  10.42  #90
|117>   H  7.47  17.23  9.89  #91
|118>   O  15.64  11.57  8.13  #92
|119>   H  14.77  11.45  7.79  #93
|120>   H  15.73  11.25  8.99  #94
|121>   O  6.31  15.68  7.06  #95
|122>   H  6.2  16  7.93  #96
|123>   H  5.54  15.86  6.59  #97
|124>   O  10.48  16  8.36  #98
|125>   H  11.36  15.58  8.18  #99
|126>   H  10.56  16.91  8.08  #100
|127>   O  8.23  17.6  6.21  #101
|128>   H  8.26  18.46  6.61  #102
|129>   H  7.55  17.07  6.6  #103
|130>   O  6.64  11.35  11.22  #104
|131>   H  7.23  11.79  10.58  #105
|132>   H  5.84  11.93  11.12  #106
|133>   O  13.11  12.91  10.65  #107
|134>   H  12.57  13.21  11.38  #108
|135>   H  13.76  12.41  11.16  #109
|136>   O  7.7  11.42  14  #110
|137>   H  7.18  11.32  13.14  #111
|138>   H  7.13  11.09  14.7  #112
|139>   O  15  11.7  12.28  #113
|140>   H  15.3  10.97  11.73  #114
|141>   H  15.53  11.8  13.08  #115
|142>   Q  0.6645  3.5$  16.47$  10.85$
|143>   Q  0.6645  2.5$  15.79$  11.7$
|144>   Q  -1.3290  3.18$  16.25$  11.58$
|145>   Q  0.6645  0.34$  15.22$  11.3$
|146>   Q  0.6645  1.09$  14.48$  12.55$
|147>   Q  -1.3290  0.93$  14.69$  11.72$
|148>   Q  0.6645  14.31$  16.4$  2.97$
|149>   Q  0.6645  14.94$  17.59$  3.44$
|150>   Q  -1.3290  14.95$  16.89$  3.08$
|151>   Q  0.6645  13.1$  12.37$  18.1$
|152>   Q  0.6645  14.48$  11.57$  17.94$
|153>   Q  -1.3290  13.95$  12.27$  17.88$
|154>   Q  0.6645  4.11$  12.85$  1.71$
|155>   Q  0.6645  5.02$  13.87$  2.11$
|156>   Q  -1.3290  4.83$  13.11$  1.89$
|157>   Q  0.6645  4.2$  12.64$  5.71$
|158>   Q  0.6645  5.38$  13.31$  5.65$
|159>   Q  -1.3290  4.59$  13.31$  5.8$
|160>   Q  0.6645  12.63$  14.25$  2.89$
|161>   Q  0.6645  13.89$  13.73$  3.55$
|162>   Q  -1.3290  13.37$  14.34$  3.25$
|163>   Q  0.6645  4.96$  17.02$  9.33$
|164>   Q  0.6645  3.55$  17.21$  8.35$
|165>   Q  -1.3290  4.1$  17.17$  9.08$
|166>   Q  0.6645  11.65$  5$  15.09$
|167>   Q  0.6645  11.83$  4.31$  16.44$
|168>   Q  -1.3290  12.08$  4.61$  15.66$
|169>   Q  0.6645  12.25$  11.57$  3.13$
|170>   Q  0.6645  13.61$  11.11$  2.52$
|171>   Q  -1.3290  13.06$  11.28$  3.14$
|172>   Q  0.6645  7.47$  2.71$  12.77$
|173>   Q  0.6645  7.14$  2.37$  14.25$
|174>   Q  -1.3290  7.59$  2.33$  13.52$
|175>   Q  0.6645  18.27$  8.46$  20.2$
|176>   Q  0.6645  18.84$  7.07$  20.1$
|177>   Q  -1.3290  18.61$  7.82$  19.8$
|178>   Q  0.6645  15.21$  15.15$  19.16$
|179>   Q  0.6645  14.91$  13.65$  18.98$
|180>   Q  -1.3290  15.13$  14.36$  19.39$
|181>   Q  0.6645  6.18$  8.59$  17.12$
|182>   Q  0.6645  5.43$  8.82$  18.42$
|183>   Q  -1.3290  5.52$  8.68$  17.63$
|184>   Q  0.6645  20.27$  12.94$  14.34$
|185>   Q  0.6645  19.87$  11.67$  13.7$
|186>   Q  -1.3290  20.1$  12.45$  13.68$
|187>   Q  0.6645  3.77$  16.91$  15.04$
|188>   Q  0.6645  2.17$  16.98$  15.05$
|189>   Q  -1.3290  2.95$  16.73$  15.29$
|190>   Q  0.6645  13.84$  10.47$  4.74$
|191>   Q  0.6645  14.17$  9.74$  6.03$
|192>   Q  -1.3290  14.27$  9.95$  5.22$
|193>   Q  0.6645  13.65$  1.67$  14.97$
|194>   Q  0.6645  15.07$  1.74$  15.57$
|195>   Q  -1.3290  14.34$  1.35$  15.35$
|196>   Q  0.6645  16.55$  2.97$  10.12$
|197>   Q  0.6645  17.2$  3.97$  9.22$
|198>   Q  -1.3290  17.12$  3.57$  9.93$
|199>   Q  0.6645  11.42$  7.75$  16.43$
|200>   Q  0.6645  10.85$  8.58$  17.52$
|201>   Q  -1.3290  10.8$  8.1$  16.86$
|202>   Q  0.6645  13.12$  11.05$  20.93$
|203>   Q  0.6645  12.61$  12.34$  21.76$
|204>   Q  -1.3290  12.53$  11.56$  21.3$
|205>   Q  0.6645  14.3$  20.97$  4.56$
|206>   Q  0.6645  13.79$  19.73$  5.16$
|207>   Q  -1.3290  13.76$  20.34$  4.61$
|208>   Q  0.6645  5.85$  2.48$  16.25$
|209>   Q  0.6645  7.13$  2.03$  17.12$
|210>   Q  -1.3290  6.72$  2.39$  16.49$
|211>   Q  0.6645  18.46$  15.16$  10.3$
|212>   Q  0.6645  18.24$  16.65$  10.83$
|213>   Q  -1.3290  18.21$  15.99$  10.27$
|214>   Q  0.6645  11.75$  19.7$  16.71$
|215>   Q  0.6645  12.9$  18.84$  16.17$
|216>   Q  -1.3290  12.44$  19.24$  16.76$
|217>   Q  0.6645  2.52$  10.26$  2.88$
|218>   Q  0.6645  2.15$  9.26$  4.06$
|219>   Q  -1.3290  2.05$  9.92$  3.56$
|220>   Q  0.6645  9.75$  11.41$  2.37$
|221>   Q  0.6645  9.88$  12.95$  2.7$
|222>   Q  -1.3290  10.14$  12.13$  2.67$
|223>   Q  0.6645  4.72$  10.94$  14.18$
|224>   Q  0.6645  4.81$  10.15$  15.5$
|225>   Q  -1.3290  5.05$  10.39$  14.73$
|226>   Q  0.6645  5.9$  18$  2.7$
|227>   Q  0.6645  5.06$  18.05$  1.43$
|228>   Q  -1.3290  5.18$  17.92$  2.27$
|229>   Q  0.6645  17.3$  14.63$  14.62$
|230>   Q  0.6645  16.17$  14.53$  15.8$
|231>   Q  -1.3290  16.96$  14.62$  15.46$
|232>   Q  0.6645  3.1$  13.95$  6.88$
|233>   Q  0.6645  2.09$  13.87$  8.08$
|234>   Q  -1.3290  2.4$  14.13$  7.35$
|235>   Q  0.6645  3.79$  2.94$  9.75$
|236>   Q  0.6645  4.89$  3$  10.87$
|237>   Q  -1.3290  4.21$  2.68$  10.46$
|238>   Q  0.6645  12.08$  16.59$  1.33$
|239>   Q  0.6645  10.7$  17.17$  1.76$
|240>   Q  -1.3290  11.25$  16.57$  1.54$
|241>   Q  0.6645  11.54$  2.07$  14.18$
|242>   Q  0.6645  12.45$  3.29$  14.61$
|243>   Q  -1.3290  12.25$  2.55$  14.17$
|244>   Q  0.6645  18.44$  5.75$  6.56$
|245>   Q  0.6645  19.97$  5.96$  6.33$
|246>   Q  -1.3290  19.15$  6.15$  6.34$
|247>   Q  0.6645  4.13$  13.21$  12.88$
|248>   Q  0.6645  3.57$  12.29$  11.85$
|249>   Q  -1.3290  4.03$  12.47$  12.53$
|250>   Q  0.6645  1.94$  13.29$  14.56$
|251>   Q  0.6645  2.31$  14.77$  14.76$
|252>   Q  -1.3290  1.99$  14.1$  14.33$
|253>   Q  0.6645  2.5$  7.09$  5.52$
|254>   Q  0.6645  3.23$  7.56$  4.16$
|255>   Q  -1.3290  2.86$  7.64$  4.94$
|256>   Q  0.6645  11.6$  17.45$  11.83$
|257>   Q  0.6645  12.76$  18.28$  11.47$
|258>   Q  -1.3290  12.32$  17.76$  11.94$
|259>   Q  0.6645  17.98$  7.94$  17.97$
|260>   Q  0.6645  18.06$  7.77$  16.45$
|261>   Q  -1.3290  17.67$  7.93$  17.17$
|262>   Q  0.6645  1.15$  17.59$  7.6$
|263>   Q  0.6645  1.86$  16.17$  7.31$
|264>   Q  -1.3290  1.75$  17.02$  7.31$
|265>   Q  0.6645  10.54$  4.24$  18.79$
|266>   Q  0.6645  9.87$  4.72$  17.39$
|267>   Q  -1.3290  10.35$  4.22$  17.93$
|268>   Q  0.6645  14.34$  12.72$  6.06$
|269>   Q  0.6645  12.9$  12.31$  5.68$
|270>   Q  -1.3290  13.52$  12.68$  6.13$
|271>   Q  0.6645  12.33$  10.01$  18.86$
|272>   Q  0.6645  10.99$  10.7$  18.76$
|273>   Q  -1.3290  11.48$  10.03$  18.79$
|274>   Q  0.6645  16.47$  15.18$  6.32$
|275>   Q  0.6645  16.59$  15.99$  4.97$
|276>   Q  -1.3290  16.23$  15.47$  5.56$
|277>   Q  0.6645  20.38$  9.4$  10.84$
|278>   Q  0.6645  19.57$  8.27$  10.38$
|279>   Q  -1.3290  20.12$  8.62$  10.88$
|280>   Q  0.6645  16.52$  13.66$  7.82$
|281>   Q  0.6645  17.08$  14.92$  8.6$
|282>   Q  -1.3290  17.05$  14.33$  7.98$
|283>   Q  0.6645  17.21$  2.36$  14.47$
|284>   Q  0.6645  18.46$  2.08$  13.53$
|285>   Q  -1.3290  17.68$  1.94$  13.86$
|286>   Q  0.6645  9.51$  15.32$  3.83$
|287>   Q  0.6645  9.41$  15.08$  2.32$
|288>   Q  -1.3290  9.28$  14.89$  3.11$
|289>   Q  0.6645  6.46$  11.79$  18.5$
|290>   Q  0.6645  5.65$  12.35$  17.3$
|291>   Q  -1.3290  6.37$  12.16$  17.74$
|292>   Q  0.6645  15.54$  10.66$  1.07$
|293>   Q  0.6645  16.3$  11.43$  2.02$
|294>   Q  -1.3290  16.17$  11.18$  1.26$
|295>   Q  0.6645  13.04$  6.41$  2.81$
|296>   Q  0.6645  13.79$  7.44$  3.81$
|297>   Q  -1.3290  13.28$  7.17$  3.16$
|298>   Q  0.6645  9.79$  15.77$  17.25$
|299>   Q  0.6645  10.81$  15.58$  18.5$
|300>   Q  -1.3290  10.52$  15.85$  17.73$
|301>   Q  0.6645  16.44$  8.07$  4.39$
|302>   Q  0.6645  15.99$  9.56$  4.58$
|303>   Q  -1.3290  16.52$  8.94$  4.36$
|304>   Q  0.6645  2.37$  11.21$  14.11$
|305>   Q  0.6645  2.55$  11.69$  15.55$
|306>   Q  -1.3290  2.1$  11.49$  14.86$
|307>   Q  0.6645  7.45$  21.12$  5.39$
|308>   Q  0.6645  6.12$  21.21$  4.75$
|309>   Q  -1.3290  6.93$  21.15$  4.74$
|310>   Q  0.6645  12.33$  16.77$  15.31$
|311>   Q  0.6645  11.65$  15.63$  16.24$
|312>   Q  -1.3290  12.06$  15.97$  15.54$
|313>   Q  0.6645  6.35$  12.36$  1.33$
|314>   Q  0.6645  7.86$  12.63$  0.74$
|315>   Q  -1.3290  7.15$  12.16$  0.98$
|316>   Q  0.6645  16.35$  11.49$  15.61$
|317>   Q  0.6645  17.07$  12.66$  14.87$
|318>   Q  -1.3290  16.74$  11.89$  14.93$
|319>   Q  0.6645  9.19$  5.83$  2.9$
|320>   Q  0.6645  10.09$  6.85$  3.76$
|321>   Q  -1.3290  9.51$  6.19$  3.6$
|322>   Q  0.6645  0.59$  15.96$  5.37$
|323>   Q  0.6645  1.61$  15.09$  4.63$
|324>   Q  -1.3290  0.91$  15.57$  4.71$
|325>   Q  0.6645  18.82$  8.56$  14.57$
|326>   Q  0.6645  19.45$  7.15$  14.18$
|327>   Q  -1.3290  18.85$  7.7$  14.53$
|328>   Q  0.6645  7.81$  15.19$  16.57$
|329>   Q  0.6645  8.74$  15.36$  15.33$
|330>   Q  -1.3290  8.54$  15.12$  16.11$
|331>   Q  0.6645  14.14$  14.14$  1.1$
|332>   Q  0.6645  14.49$  14.03$  -0.31$
|333>   Q  -1.3290  13.98$  14.03$  0.3$
|334>   Q  0.6645  11.09$  19.3$  7.01$
|335>   Q  0.6645  11.89$  18.01$  6.7$
|336>   Q  -1.3290  11.24$  18.45$  7.02$
|337>   Q  0.6645  17.81$  14.46$  12.04$
|338>   Q  0.6645  16.53$  15.15$  12.64$
|339>   Q  -1.3290  17.32$  14.78$  12.66$
|340>   Q  0.6645  17.27$  10.5$  21.39$
|341>   Q  0.6645  17.49$  10.97$  19.98$
|342>   Q  -1.3290  17.33$  10.42$  20.57$
|343>   Q  0.6645  7.12$  1.91$  7.96$
|344>   Q  0.6645  8.26$  1.27$  8.89$
|345>   Q  -1.3290  7.64$  1.82$  8.67$
|346>   Q  0.6645  14.31$  2.69$  10.28$
|347>   Q  0.6645  14.93$  1.26$  10.24$
|348>   Q  -1.3290  14.89$  2.06$  10.03$
|349>   Q  0.6645  5.83$  16.27$  16$
|350>   Q  0.6645  5.34$  14.79$  16.36$
|351>   Q  -1.3290  5.87$  15.39$  16.08$
|352>   Q  0.6645  5.32$  18.69$  14.19$
|353>   Q  0.6645  5.85$  18.63$  15.62$
|354>   Q  -1.3290  5.8$  18.42$  14.81$
|355>   Q  0.6645  1.98$  13.03$  10.78$
|356>   Q  0.6645  2.42$  11.92$  9.81$
|357>   Q  -1.3290  2.29$  12.26$  10.57$
|358>   Q  0.6645  20.58$  7.32$  12.39$
|359>   Q  0.6645  20.44$  5.86$  12.46$
|360>   Q  -1.3290  20.73$  6.56$  12.76$
|361>   Q  0.6645  6.06$  8.83$  13.73$
|362>   Q  0.6645  7.38$  8.22$  14.24$
|363>   Q  -1.3290  6.71$  8.34$  13.68$
|364>   Q  0.6645  14.84$  2.05$  8.04$
|365>   Q  0.6645  14.2$  2.26$  6.69$
|366>   Q  -1.3290  14.84$  2.26$  7.24$
|367>   Q  0.6645  8.79$  17.55$  13.78$
|368>   Q  0.6645  7.75$  18.66$  13.98$
|369>   Q  -1.3290  8.52$  18.33$  13.92$
|370>   Q  0.6645  9.25$  1.46$  14.08$
|371>   Q  0.6645  10.14$  0.27$  14.68$
|372>   Q  -1.3290  9.97$  1.06$  14.34$
|373>   Q  0.6645  3.71$  19.45$  12.08$
|374>   Q  0.6645  3.53$  17.95$  12.53$
|375>   Q  -1.3290  3.86$  18.74$  12.54$
|376>   Q  0.6645  9.68$  19.37$  12.49$
|377>   Q  0.6645  9.82$  18.83$  11$
|378>   Q  -1.3290  9.78$  19.41$  11.59$
|379>   Q  0.6645  11.32$  9.82$  21.46$
|380>   Q  0.6645  11.55$  8.28$  21.47$
|381>   Q  -1.3290  11.12$  9$  21.57$
|382>   Q  0.6645  13.51$  12.02$  15.94$
|383>   Q  0.6645  13.31$  12.48$  14.54$
|384>   Q  -1.3290  13.45$  11.87$  15.14$
|385>   Q  0.6645  8.2$  9.11$  1.95$
|386>   Q  0.6645  9.44$  9.26$  1.14$
|387>   Q  -1.3290  8.97$  9.39$  1.82$
|388>   Q  0.6645  3.5$  9.01$  17.2$
|389>   Q  0.6645  2.55$  9.11$  16.03$
|390>   Q  -1.3290  2.84$  9.34$  16.78$
|391>   Q  0.6645  17.23$  9.23$  6.44$
|392>   Q  0.6645  18.28$  8.29$  6.92$
|393>   Q  -1.3290  17.82$  8.97$  6.97$
|394>   Q  0.6645  16.25$  9.61$  17.02$
|395>   Q  0.6645  15.03$  9.75$  16.05$
|396>   Q  -1.3290  15.54$  9.96$  16.69$
|397>   Q  0.6645  7.91$  1.36$  5.53$
|398>   Q  0.6645  7.68$  2.87$  5.45$
|399>   Q  -1.3290  7.57$  2.09$  5.77$
|400>   Q  0.6645  9.53$  4.73$  11.13$
|401>   Q  0.6645  9.55$  5.06$  12.6$
|402>   Q  -1.3290  9.2$  5.04$  11.82$
|403>   Q  0.6645  7.64$  4.06$  16.02$
|404>   Q  0.6645  7.58$  5.53$  15.73$
|405>   Q  -1.3290  7.96$  4.83$  16$
|406>   Q  0.6645  18.34$  5.67$  16.23$
|407>   Q  0.6645  19.75$  4.91$  16.57$
|408>   Q  -1.3290  18.9$  4.99$  16.4$
|409>   Q  0.6645  16.29$  4.04$  7.26$
|410>   Q  0.6645  16.8$  5.42$  7.79$
|411>   Q  -1.3290  16.86$  4.64$  7.4$
|412>   Q  0.6645  9.94$  19.58$  14.88$
|413>   Q  0.6645  11.35$  19.97$  14.35$
|414>   Q  -1.3290  10.66$  20.03$  14.85$
|415>   Q  0.6645  13.51$  5.14$  7.59$
|416>   Q  0.6645  13.16$  5.8$  6.3$
|417>   Q  -1.3290  13.57$  5.24$  6.76$
|418>   Q  0.6645  4.51$  6.32$  17.5$
|419>   Q  0.6645  3.49$  5.36$  18$
|420>   Q  -1.3290  4.25$  5.65$  17.87$
|421>   Q  0.6645  9.27$  21.44$  7.04$
|422>   Q  0.6645  9.69$  21.62$  5.54$
|423>   Q  -1.3290  9.35$  21.22$  6.22$
|424>   Q  0.6645  13.18$  9.74$  0.76$
|425>   Q  0.6645  14.04$  9.02$  1.78$
|426>   Q  -1.3290  13.91$  9.59$  1.19$
|427>   Q  0.6645  8.44$  8.38$  19$
|428>   Q  0.6645  9.5$  8.96$  19.91$
|429>   Q  -1.3290  8.72$  8.77$  19.69$
|430>   Q  0.6645  9.94$  17.65$  17.81$
|431>   Q  0.6645  9.89$  19.07$  18.51$
|432>   Q  -1.3290  9.62$  18.41$  18.05$
|433>   Q  0.6645  2.36$  9.16$  11.92$
|434>   Q  0.6645  1.3$  10.01$  12.53$
|435>   Q  -1.3290  2.03$  9.59$  12.53$
|436>   Q  0.6645  5.84$  8.06$  5.16$
|437>   Q  0.6645  5.89$  9.71$  4.74$
|438>   Q  -1.3290  5.99$  8.82$  4.64$
|439>   Q  0.6645  12.93$  3.13$  12.36$
|440>   Q  0.6645  12.04$  3.05$  11.04$
|441>   Q  -1.3290  12.74$  3.23$  11.5$
|442>   Q  0.6645  6.34$  15.29$  22.31$
|443>   Q  0.6645  6.28$  16.43$  21.35$
|444>   Q  -1.3290  6.32$  15.64$  21.54$
|445>   Q  0.6645  4.29$  16.83$  4.69$
|446>   Q  0.6645  3.52$  17.64$  5.6$
|447>   Q  -1.3290  4.22$  17.34$  5.33$
|448>   Q  0.6645  7.3$  10.2$  20.17$
|449>   Q  0.6645  6.35$  11.18$  20.86$
|450>   Q  -1.3290  6.63$  10.68$  20.23$
|451>   Q  0.6645  19.09$  18.22$  8.12$
|452>   Q  0.6645  18.38$  16.94$  8.03$
|453>   Q  -1.3290  18.81$  17.56$  7.73$
|454>   Q  0.6645  3.81$  9.05$  9.66$
|455>   Q  0.6645  2.32$  9.08$  9.33$
|456>   Q  -1.3290  3$  8.98$  9.82$
|457>   Q  0.6645  9.39$  5.27$  14.98$
|458>   Q  0.6645  9.62$  6.5$  14.24$
|459>   Q  -1.3290  9.83$  5.74$  14.46$
|460>   Q  0.6645  7.98$  22.07$  12.5$
|461>   Q  0.6645  8.45$  20.87$  11.7$
|462>   Q  -1.3290  7.99$  21.56$  11.81$
|463>   Q  0.6645  13.55$  6.51$  20.82$
|464>   Q  0.6645  13.39$  6.29$  22.33$
|465>   Q  -1.3290  13.15$  6.61$  21.57$
|466>   Q  0.6645  13.12$  18$  13.73$
|467>   Q  0.6645  14.37$  18.06$  14.66$
|468>   Q  -1.3290  13.52$  18.07$  14.48$
|469>   Q  0.6645  15.28$  10.51$  20.04$
|470>   Q  0.6645  14.38$  9.5$  19.28$
|471>   Q  -1.3290  14.55$  10.2$  19.78$
|472>   Q  0.6645  14.66$  5.78$  19.37$
|473>   Q  0.6645  15.01$  4.41$  20.07$
|474>   Q  -1.3290  14.9$  5.25$  20.01$
|475>   Q  0.6645  9.03$  18.65$  2.71$
|476>   Q  0.6645  10.31$  19.5$  2.59$
|477>   Q  -1.3290  9.86$  18.77$  2.59$
|478>   Q  0.6645  2.72$  5.53$  10.02$
|479>   Q  0.6645  3.41$  6.8$  10.61$
|480>   Q  -1.3290  3.34$  5.98$  10.39$
|481>   Q  0.6645  14.28$  16.07$  12.05$
|482>   Q  0.6645  14.55$  14.6$  12.3$
|483>   Q  -1.3290  14.75$  15.37$  12.06$
|484>   Q  0.6645  19.4$  13.18$  11.79$
|485>   Q  0.6645  19.77$  13.53$  10.33$
|486>   Q  -1.3290  19.27$  13.44$  11.02$
|487>   Q  0.6645  7.24$  4.21$  11.2$
|488>   Q  0.6645  7.28$  2.91$  10.49$
|489>   Q  -1.3290  6.93$  3.48$  11$
|490>   Q  0.6645  3.95$  14.45$  4.26$
|491>   Q  0.6645  3.19$  14.86$  2.97$
|492>   Q  -1.3290  3.69$  14.97$  3.65$
|493>   Q  0.6645  7.24$  19.31$  3.99$
|494>   Q  0.6645  7.89$  17.93$  4.27$
|495>   Q  -1.3290  7.44$  18.49$  3.83$
|496>   Q  0.6645  6.3$  5.67$  3.07$
|497>   Q  0.6645  5.43$  5.14$  1.81$
|498>   Q  -1.3290  5.89$  5.66$  2.3$
|499>   Q  0.6645  5.73$  16.01$  2.76$
|500>   Q  0.6645  7.24$  15.35$  2.92$
|501>   Q  -1.3290  6.43$  15.5$  2.58$
|502>   Q  0.6645  14.94$  15.95$  10.2$
|503>   Q  0.6645  14.29$  15.84$  8.84$
|504>   Q  -1.3290  14.79$  16.23$  9.4$
|505>   Q  0.6645  4.9$  5.51$  13.72$
|506>   Q  0.6645  6.15$  6.39$  13.89$
|507>   Q  -1.3290  5.41$  6.03$  14.15$
|508>   Q  0.6645  19.19$  10.7$  6.98$
|509>   Q  0.6645  20.33$  11.77$  7.03$
|510>   Q  -1.3290  19.88$  11.12$  7.3$
|511>   Q  0.6645  10.64$  12.74$  18.41$
|512>   Q  0.6645  11.32$  12.5$  19.78$
|513>   Q  -1.3290  11.32$  12.69$  18.95$
|514>   Q  0.6645  6.72$  5.07$  5.34$
|515>   Q  0.6645  8.02$  5.36$  4.46$
|516>   Q  -1.3290  7.27$  4.94$  4.69$
|517>   Q  0.6645  6.86$  19.96$  8.41$
|518>   Q  0.6645  7.33$  20.3$  9.72$
|519>   Q  -1.3290  7.43$  19.91$  9$
|520>   Q  0.6645  13.61$  15.2$  15.98$
|521>   Q  0.6645  14.39$  14.23$  16.93$
|522>   Q  -1.3290  14.29$  14.82$  16.3$
|523>   Q  0.6645  5.72$  8.99$  2.7$
|524>   Q  0.6645  6.26$  10.03$  1.76$
|525>   Q  -1.3290  5.95$  9.26$  1.95$
|526>   Q  0.6645  16.2$  12.33$  4.61$
|527>   Q  0.6645  16.22$  13.72$  3.97$
|528>   Q  -1.3290  16.08$  12.89$  4$
|529>   Q  0.6645  15.16$  6.06$  15.04$
|530>   Q  0.6645  15.61$  4.61$  15.11$
|531>   Q  -1.3290  15.36$  5.31$  14.74$
|532>   Q  0.6645  9.18$  2.98$  7.52$
|533>   Q  0.6645  10.14$  4.14$  7.95$
|534>   Q  -1.3290  9.88$  3.33$  7.83$
|535>   Q  0.6645  4.64$  20.43$  6.96$
|536>   Q  0.6645  5.22$  19.02$  6.5$
|537>   Q  -1.3290  5.23$  19.83$  6.8$
|538>   Q  0.6645  7.51$  12.01$  4.89$
|539>   Q  0.6645  6.4$  12.25$  3.93$
|540>   Q  -1.3290  6.72$  12.09$  4.68$
|541>   Q  0.6645  10.59$  17.23$  4.06$
|542>   Q  0.6645  9.88$  17.18$  5.34$
|543>   Q  -1.3290  10.34$  16.84$  4.7$
|544>   Q  0.6645  14.24$  18.04$  9.97$
|545>   Q  0.6645  14.49$  19.64$  10.12$
|546>   Q  -1.3290  14.03$  18.87$  10$
|547>   Q  0.6645  8.57$  6.88$  17.13$
|548>   Q  0.6645  7.39$  6.39$  18.01$
|549>   Q  -1.3290  7.88$  6.97$  17.62$
|550>   Q  0.6645  3.58$  19.19$  9.8$
|551>   Q  0.6645  3.68$  20.69$  9.93$
|552>   Q  -1.3290  3.35$  19.95$  10.06$
|553>   Q  0.6645  12.25$  16.04$  5.37$
|554>   Q  0.6645  13.73$  15.81$  5.68$
|555>   Q  -1.3290  12.98$  16.21$  5.75$
|556>   Q  0.6645  10.54$  2.6$  9.62$
|557>   Q  0.6645  10.45$  1.25$  10.39$
|558>   Q  -1.3290  10.5$  2.08$  10.34$
|559>   Q  0.6645  11.27$  20.99$  12.01$
|560>   Q  0.6645  11.31$  22.22$  12.9$
|561>   Q  -1.3290  11.56$  21.46$  12.62$
|562>   Q  0.6645  13.47$  1.04$  17.14$
|563>   Q  0.6645  11.95$  1.48$  17.4$
|564>   Q  -1.3290  12.75$  1.26$  17.6$
|565>   Q  0.6645  5.74$  6.07$  7.17$
|566>   Q  0.6645  4.71$  5.95$  6.16$
|567>   Q  -1.3290  5.42$  6.2$  6.41$
|568>   Q  0.6645  10.32$  8.91$  3.38$
|569>   Q  0.6645  11.85$  8.39$  3.51$
|570>   Q  -1.3290  11.07$  8.67$  3.78$
|571>   Q  0.6645  9.24$  20.83$  8.83$
|572>   Q  0.6645  10.59$  21.57$  8.75$
|573>   Q  -1.3290  9.75$  21.48$  8.77$
|574>   Q  0.6645  14.02$  7.49$  17.97$
|575>   Q  0.6645  15.51$  7.57$  18.12$
|576>   Q  -1.3290  14.73$  7.68$  18.38$
|577>   Q  0.6645  19.46$  10.21$  14.96$
|578>   Q  0.6645  18.11$  10.6$  14.19$
|579>   Q  -1.3290  18.88$  10.23$  14.28$
|580>   Q  0.6645  3.46$  13.13$  17.78$
|581>   Q  0.6645  3.48$  14.53$  17.54$
|582>   Q  -1.3290  3.79$  13.79$  17.46$
|583>   Q  0.6645  1.3$  10.87$  7.36$
|584>   Q  0.6645  2.73$  11.41$  7.4$
|585>   Q  -1.3290  1.97$  11.26$  7.71$
|586>   Q  0.6645  14.39$  18.38$  8.11$
|587>   Q  0.6645  14.57$  17.68$  6.78$
|588>   Q  -1.3290  14.66$  18.32$  7.29$
|589>   Q  0.6645  2.37$  8.23$  14.02$
|590>   Q  0.6645  3.49$  7.4$  14.64$
|591>   Q  -1.3290  2.76$  7.82$  14.65$
|592>   Q  0.6645  15.4$  21.84$  7$
|593>   Q  0.6645  14.86$  20.42$  7.36$
|594>   Q  -1.3290  15.03$  21.24$  7.5$
|595>   Q  0.6645  15.73$  19.28$  13.85$
|596>   Q  0.6645  16.69$  18.22$  13.32$
|597>   Q  -1.3290  16.11$  18.53$  13.87$
|598>   Q  0.6645  6.75$  10.28$  7.01$
|599>   Q  0.6645  6.33$  10.33$  8.4$
|600>   Q  -1.3290  6.29$  10.55$  7.63$
|601>   Q  0.6645  2.44$  4.49$  13.12$
|602>   Q  0.6645  3.41$  4.66$  11.94$
|603>   Q  -1.3290  3.21$  4.58$  12.76$
|604>   Q  0.6645  20.88$  11.4$  11.9$
|605>   Q  0.6645  22.04$  11.45$  11.14$
|606>   Q  -1.3290  21.37$  11.08$  11.4$
|607>   Q  0.6645  4.57$  10.73$  6.54$
|608>   Q  0.6645  3.48$  9.85$  5.72$
|609>   Q  -1.3290  4.03$  10.52$  5.89$
|610>   Q  0.6645  12.55$  20.35$  9.17$
|611>   Q  0.6645  13.17$  21.6$  8.75$
|612>   Q  -1.3290  12.57$  21.18$  9.04$
|613>   Q  0.6645  11.75$  2.64$  6.7$
|614>   Q  0.6645  12.92$  3.44$  6.17$
|615>   Q  -1.3290  12.4$  2.8$  6.17$
|616>   Q  0.6645  18.66$  11.32$  8.98$
|617>   Q  0.6645  18.31$  11.85$  10.4$
|618>   Q  -1.3290  18.22$  11.33$  9.73$
|619>   Q  0.6645  17.14$  7.74$  13.52$
|620>   Q  0.6645  16.25$  7.04$  12.5$
|621>   Q  -1.3290  16.59$  7.69$  12.92$
|622>   Q  0.6645  14.21$  4.98$  10.18$
|623>   Q  0.6645  14.5$  5.85$  9.15$
|624>   Q  -1.3290  13.99$  5.35$  9.51$
|625>   Q  0.6645  10.17$  2.26$  17.48$
|626>   Q  0.6645  9.97$  1.53$  16.03$
|627>   Q  -1.3290  10.05$  1.57$  16.92$
|628>   Q  0.6645  17.56$  3.57$  16.24$
|629>   Q  0.6645  16.28$  3.09$  17$
|630>   Q  -1.3290  16.74$  3.27$  16.32$
|631>   Q  0.6645  4.88$  5.19$  9.31$
|632>   Q  0.6645  6.14$  4.39$  9.04$
|633>   Q  -1.3290  5.45$  4.78$  8.82$
|634>   Q  0.6645  21.93$  10.59$  15.2$
|635>   Q  0.6645  21.4$  9.83$  16.57$
|636>   Q  -1.3290  21.36$  10.27$  15.82$
|637>   Q  0.6645  17.01$  11.66$  6.71$
|638>   Q  0.6645  17.82$  12.75$  6.21$
|639>   Q  -1.3290  17.33$  12.1$  6.11$
|640>   Q  0.6645  15.5$  4.92$  12.79$
|641>   Q  0.6645  16.33$  4.61$  11.36$
|642>   Q  -1.3290  15.82$  5.04$  11.97$
|643>   Q  0.6645  15.79$  6.16$  4.26$
|644>   Q  0.6645  15.15$  6.13$  5.6$
|645>   Q  -1.3290  15.56$  6.49$  4.96$
|646>   Q  0.6645  0.1$  12.8$  5.21$
|647>   Q  0.6645  0.59$  13.02$  6.54$
|648>   Q  -1.3290  0.15$  12.62$  6$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.040000   12.190000    9.600000
  H     10.360000   11.830000    8.620000
  H     10.680000   13.000000    9.900000
  C     10.160000   11.040000   10.520000
  H      9.790000   11.380000   11.520000
  H      9.490000   10.200000   10.130000
  C     11.510000   10.300000   10.700000
  H     12.410000   10.890000   10.630000
  H     11.580000    9.490000   10.000000
  C     11.590000    9.540000   12.070000
  H     10.790000    8.740000   12.130000
  H     11.350000   10.240000   12.880000
  O     12.940000    9.080000   12.160000
  H     13.160000    8.900000   13.110000
  O      8.680000   12.520000    9.500000
  H      8.580000   13.000000    8.670000
  O      7.940000   14.540000   11.570000
  H      7.130000   14.710000   12.070000
  H      7.890000   13.720000   11.120000
  O     14.920000    9.610000   10.260000
  H     15.660000    9.050000   10.170000
  H     14.350000    9.190000   10.890000
  O     10.530000   11.910000   14.190000
  H     10.700000   11.820000   15.150000
  H      9.560000   11.880000   14.120000
  O      8.950000   14.180000    7.400000
  H      9.520000   14.880000    7.700000
  H      8.180000   14.650000    7.100000
  O      9.430000    7.540000    8.310000
  H      8.610000    7.670000    7.820000
  H      9.080000    7.780000    9.180000
  O     11.630000    7.460000    6.480000
  H     10.950000    7.690000    7.090000
  H     11.390000    7.810000    5.590000
  O      9.390000   15.720000   13.720000
  H     10.300000   15.650000   14.010000
  H      9.170000   15.150000   12.970000
  O     12.110000   13.800000   13.200000
  H     11.610000   13.180000   13.720000
  H     12.140000   14.550000   13.850000
  O      6.400000    9.000000    9.950000
  H      7.190000    8.450000   10.100000
  H      6.420000    9.650000   10.660000
  O      9.610000   11.620000    5.670000
  H      9.600000   12.350000    6.230000
  H      9.730000   11.900000    4.770000
  O     13.720000    9.140000    7.560000
  H     13.830000    9.370000    8.510000
  H     13.060000    8.540000    7.430000
  O      8.350000    7.560000   11.100000
  H      7.830000    7.980000   11.780000
  H      8.510000    6.690000   11.440000
  O      9.630000   16.780000   10.850000
  H      9.040000   16.070000   11.090000
  H     10.100000   16.400000   10.090000
  O      8.120000    9.330000    6.120000
  H      8.970000    9.840000    6.040000
  H      7.890000    8.890000    5.270000
  O      5.510000   15.100000   12.880000
  H      5.440000   15.060000   13.790000
  H      4.860000   15.760000   12.540000
  O     14.270000    9.070000   14.480000
  H     14.040000   10.010000   14.280000
  H     14.920000    8.760000   13.820000
  O      9.390000   12.500000   17.030000
  H      8.480000   12.360000   17.230000
  H      9.360000   13.270000   16.400000
  O     12.910000   14.530000    8.520000
  H     13.060000   13.930000    7.710000
  H     13.080000   13.850000    9.240000
  O     17.630000    8.420000   10.050000
  H     17.590000    9.350000    9.680000
  H     17.550000    8.400000   10.990000
  O     13.090000    7.250000   16.070000
  H     13.400000    7.880000   15.370000
  H     12.890000    6.420000   15.680000
  O     10.960000    5.250000    9.460000
  H     11.880000    5.490000    9.650000
  H     10.480000    6.110000    9.240000
  O      5.560000   13.210000    8.950000
  H      5.610000   13.860000    8.280000
  H      5.780000   12.410000    8.390000
  O      8.960000    8.460000   14.520000
  H      9.610000    8.540000   15.180000
  H      8.930000    9.270000   13.960000
  O     16.180000    6.940000    8.410000
  H     15.550000    7.510000    7.880000
  H     16.760000    7.530000    8.990000
  O      6.830000   16.510000    9.720000
  H      7.080000   15.910000   10.420000
  H      7.470000   17.230000    9.890000
  O     15.640000   11.570000    8.130000
  H     14.770000   11.450000    7.790000
  H     15.730000   11.250000    8.990000
  O      6.310000   15.680000    7.060000
  H      6.200000   16.000000    7.930000
  H      5.540000   15.860000    6.590000
  O     10.480000   16.000000    8.360000
  H     11.360000   15.580000    8.180000
  H     10.560000   16.910000    8.080000
  O      8.230000   17.600000    6.210000
  H      8.260000   18.460000    6.610000
  H      7.550000   17.070000    6.600000
  O      6.640000   11.350000   11.220000
  H      7.230000   11.790000   10.580000
  H      5.840000   11.930000   11.120000
  O     13.110000   12.910000   10.650000
  H     12.570000   13.210000   11.380000
  H     13.760000   12.410000   11.160000
  O      7.700000   11.420000   14.000000
  H      7.180000   11.320000   13.140000
  H      7.130000   11.090000   14.700000
  O     15.000000   11.700000   12.280000
  H     15.300000   10.970000   11.730000
  H     15.530000   11.800000   13.080000
  Q      3.500000   16.470000   10.850000
  Q      2.500000   15.790000   11.700000
  Q      3.180000   16.250000   11.580000
  Q      0.340000   15.220000   11.300000
  Q      1.090000   14.480000   12.550000
  Q      0.930000   14.690000   11.720000
  Q     14.310000   16.400000    2.970000
  Q     14.940000   17.590000    3.440000
  Q     14.950000   16.890000    3.080000
  Q     13.100000   12.370000   18.100000
  Q     14.480000   11.570000   17.940000
  Q     13.950000   12.270000   17.880000
  Q      4.110000   12.850000    1.710000
  Q      5.020000   13.870000    2.110000
  Q      4.830000   13.110000    1.890000
  Q      4.200000   12.640000    5.710000
  Q      5.380000   13.310000    5.650000
  Q      4.590000   13.310000    5.800000
  Q     12.630000   14.250000    2.890000
  Q     13.890000   13.730000    3.550000
  Q     13.370000   14.340000    3.250000
  Q      4.960000   17.020000    9.330000
  Q      3.550000   17.210000    8.350000
  Q      4.100000   17.170000    9.080000
  Q     11.650000    5.000000   15.090000
  Q     11.830000    4.310000   16.440000
  Q     12.080000    4.610000   15.660000
  Q     12.250000   11.570000    3.130000
  Q     13.610000   11.110000    2.520000
  Q     13.060000   11.280000    3.140000
  Q      7.470000    2.710000   12.770000
  Q      7.140000    2.370000   14.250000
  Q      7.590000    2.330000   13.520000
  Q     18.270000    8.460000   20.200000
  Q     18.840000    7.070000   20.100000
  Q     18.610000    7.820000   19.800000
  Q     15.210000   15.150000   19.160000
  Q     14.910000   13.650000   18.980000
  Q     15.130000   14.360000   19.390000
  Q      6.180000    8.590000   17.120000
  Q      5.430000    8.820000   18.420000
  Q      5.520000    8.680000   17.630000
  Q     20.270000   12.940000   14.340000
  Q     19.870000   11.670000   13.700000
  Q     20.100000   12.450000   13.680000
  Q      3.770000   16.910000   15.040000
  Q      2.170000   16.980000   15.050000
  Q      2.950000   16.730000   15.290000
  Q     13.840000   10.470000    4.740000
  Q     14.170000    9.740000    6.030000
  Q     14.270000    9.950000    5.220000
  Q     13.650000    1.670000   14.970000
  Q     15.070000    1.740000   15.570000
  Q     14.340000    1.350000   15.350000
  Q     16.550000    2.970000   10.120000
  Q     17.200000    3.970000    9.220000
  Q     17.120000    3.570000    9.930000
  Q     11.420000    7.750000   16.430000
  Q     10.850000    8.580000   17.520000
  Q     10.800000    8.100000   16.860000
  Q     13.120000   11.050000   20.930000
  Q     12.610000   12.340000   21.760000
  Q     12.530000   11.560000   21.300000
  Q     14.300000   20.970000    4.560000
  Q     13.790000   19.730000    5.160000
  Q     13.760000   20.340000    4.610000
  Q      5.850000    2.480000   16.250000
  Q      7.130000    2.030000   17.120000
  Q      6.720000    2.390000   16.490000
  Q     18.460000   15.160000   10.300000
  Q     18.240000   16.650000   10.830000
  Q     18.210000   15.990000   10.270000
  Q     11.750000   19.700000   16.710000
  Q     12.900000   18.840000   16.170000
  Q     12.440000   19.240000   16.760000
  Q      2.520000   10.260000    2.880000
  Q      2.150000    9.260000    4.060000
  Q      2.050000    9.920000    3.560000
  Q      9.750000   11.410000    2.370000
  Q      9.880000   12.950000    2.700000
  Q     10.140000   12.130000    2.670000
  Q      4.720000   10.940000   14.180000
  Q      4.810000   10.150000   15.500000
  Q      5.050000   10.390000   14.730000
  Q      5.900000   18.000000    2.700000
  Q      5.060000   18.050000    1.430000
  Q      5.180000   17.920000    2.270000
  Q     17.300000   14.630000   14.620000
  Q     16.170000   14.530000   15.800000
  Q     16.960000   14.620000   15.460000
  Q      3.100000   13.950000    6.880000
  Q      2.090000   13.870000    8.080000
  Q      2.400000   14.130000    7.350000
  Q      3.790000    2.940000    9.750000
  Q      4.890000    3.000000   10.870000
  Q      4.210000    2.680000   10.460000
  Q     12.080000   16.590000    1.330000
  Q     10.700000   17.170000    1.760000
  Q     11.250000   16.570000    1.540000
  Q     11.540000    2.070000   14.180000
  Q     12.450000    3.290000   14.610000
  Q     12.250000    2.550000   14.170000
  Q     18.440000    5.750000    6.560000
  Q     19.970000    5.960000    6.330000
  Q     19.150000    6.150000    6.340000
  Q      4.130000   13.210000   12.880000
  Q      3.570000   12.290000   11.850000
  Q      4.030000   12.470000   12.530000
  Q      1.940000   13.290000   14.560000
  Q      2.310000   14.770000   14.760000
  Q      1.990000   14.100000   14.330000
  Q      2.500000    7.090000    5.520000
  Q      3.230000    7.560000    4.160000
  Q      2.860000    7.640000    4.940000
  Q     11.600000   17.450000   11.830000
  Q     12.760000   18.280000   11.470000
  Q     12.320000   17.760000   11.940000
  Q     17.980000    7.940000   17.970000
  Q     18.060000    7.770000   16.450000
  Q     17.670000    7.930000   17.170000
  Q      1.150000   17.590000    7.600000
  Q      1.860000   16.170000    7.310000
  Q      1.750000   17.020000    7.310000
  Q     10.540000    4.240000   18.790000
  Q      9.870000    4.720000   17.390000
  Q     10.350000    4.220000   17.930000
  Q     14.340000   12.720000    6.060000
  Q     12.900000   12.310000    5.680000
  Q     13.520000   12.680000    6.130000
  Q     12.330000   10.010000   18.860000
  Q     10.990000   10.700000   18.760000
  Q     11.480000   10.030000   18.790000
  Q     16.470000   15.180000    6.320000
  Q     16.590000   15.990000    4.970000
  Q     16.230000   15.470000    5.560000
  Q     20.380000    9.400000   10.840000
  Q     19.570000    8.270000   10.380000
  Q     20.120000    8.620000   10.880000
  Q     16.520000   13.660000    7.820000
  Q     17.080000   14.920000    8.600000
  Q     17.050000   14.330000    7.980000
  Q     17.210000    2.360000   14.470000
  Q     18.460000    2.080000   13.530000
  Q     17.680000    1.940000   13.860000
  Q      9.510000   15.320000    3.830000
  Q      9.410000   15.080000    2.320000
  Q      9.280000   14.890000    3.110000
  Q      6.460000   11.790000   18.500000
  Q      5.650000   12.350000   17.300000
  Q      6.370000   12.160000   17.740000
  Q     15.540000   10.660000    1.070000
  Q     16.300000   11.430000    2.020000
  Q     16.170000   11.180000    1.260000
  Q     13.040000    6.410000    2.810000
  Q     13.790000    7.440000    3.810000
  Q     13.280000    7.170000    3.160000
  Q      9.790000   15.770000   17.250000
  Q     10.810000   15.580000   18.500000
  Q     10.520000   15.850000   17.730000
  Q     16.440000    8.070000    4.390000
  Q     15.990000    9.560000    4.580000
  Q     16.520000    8.940000    4.360000
  Q      2.370000   11.210000   14.110000
  Q      2.550000   11.690000   15.550000
  Q      2.100000   11.490000   14.860000
  Q      7.450000   21.120000    5.390000
  Q      6.120000   21.210000    4.750000
  Q      6.930000   21.150000    4.740000
  Q     12.330000   16.770000   15.310000
  Q     11.650000   15.630000   16.240000
  Q     12.060000   15.970000   15.540000
  Q      6.350000   12.360000    1.330000
  Q      7.860000   12.630000    0.740000
  Q      7.150000   12.160000    0.980000
  Q     16.350000   11.490000   15.610000
  Q     17.070000   12.660000   14.870000
  Q     16.740000   11.890000   14.930000
  Q      9.190000    5.830000    2.900000
  Q     10.090000    6.850000    3.760000
  Q      9.510000    6.190000    3.600000
  Q      0.590000   15.960000    5.370000
  Q      1.610000   15.090000    4.630000
  Q      0.910000   15.570000    4.710000
  Q     18.820000    8.560000   14.570000
  Q     19.450000    7.150000   14.180000
  Q     18.850000    7.700000   14.530000
  Q      7.810000   15.190000   16.570000
  Q      8.740000   15.360000   15.330000
  Q      8.540000   15.120000   16.110000
  Q     14.140000   14.140000    1.100000
  Q     14.490000   14.030000   -0.310000
  Q     13.980000   14.030000    0.300000
  Q     11.090000   19.300000    7.010000
  Q     11.890000   18.010000    6.700000
  Q     11.240000   18.450000    7.020000
  Q     17.810000   14.460000   12.040000
  Q     16.530000   15.150000   12.640000
  Q     17.320000   14.780000   12.660000
  Q     17.270000   10.500000   21.390000
  Q     17.490000   10.970000   19.980000
  Q     17.330000   10.420000   20.570000
  Q      7.120000    1.910000    7.960000
  Q      8.260000    1.270000    8.890000
  Q      7.640000    1.820000    8.670000
  Q     14.310000    2.690000   10.280000
  Q     14.930000    1.260000   10.240000
  Q     14.890000    2.060000   10.030000
  Q      5.830000   16.270000   16.000000
  Q      5.340000   14.790000   16.360000
  Q      5.870000   15.390000   16.080000
  Q      5.320000   18.690000   14.190000
  Q      5.850000   18.630000   15.620000
  Q      5.800000   18.420000   14.810000
  Q      1.980000   13.030000   10.780000
  Q      2.420000   11.920000    9.810000
  Q      2.290000   12.260000   10.570000
  Q     20.580000    7.320000   12.390000
  Q     20.440000    5.860000   12.460000
  Q     20.730000    6.560000   12.760000
  Q      6.060000    8.830000   13.730000
  Q      7.380000    8.220000   14.240000
  Q      6.710000    8.340000   13.680000
  Q     14.840000    2.050000    8.040000
  Q     14.200000    2.260000    6.690000
  Q     14.840000    2.260000    7.240000
  Q      8.790000   17.550000   13.780000
  Q      7.750000   18.660000   13.980000
  Q      8.520000   18.330000   13.920000
  Q      9.250000    1.460000   14.080000
  Q     10.140000    0.270000   14.680000
  Q      9.970000    1.060000   14.340000
  Q      3.710000   19.450000   12.080000
  Q      3.530000   17.950000   12.530000
  Q      3.860000   18.740000   12.540000
  Q      9.680000   19.370000   12.490000
  Q      9.820000   18.830000   11.000000
  Q      9.780000   19.410000   11.590000
  Q     11.320000    9.820000   21.460000
  Q     11.550000    8.280000   21.470000
  Q     11.120000    9.000000   21.570000
  Q     13.510000   12.020000   15.940000
  Q     13.310000   12.480000   14.540000
  Q     13.450000   11.870000   15.140000
  Q      8.200000    9.110000    1.950000
  Q      9.440000    9.260000    1.140000
  Q      8.970000    9.390000    1.820000
  Q      3.500000    9.010000   17.200000
  Q      2.550000    9.110000   16.030000
  Q      2.840000    9.340000   16.780000
  Q     17.230000    9.230000    6.440000
  Q     18.280000    8.290000    6.920000
  Q     17.820000    8.970000    6.970000
  Q     16.250000    9.610000   17.020000
  Q     15.030000    9.750000   16.050000
  Q     15.540000    9.960000   16.690000
  Q      7.910000    1.360000    5.530000
  Q      7.680000    2.870000    5.450000
  Q      7.570000    2.090000    5.770000
  Q      9.530000    4.730000   11.130000
  Q      9.550000    5.060000   12.600000
  Q      9.200000    5.040000   11.820000
  Q      7.640000    4.060000   16.020000
  Q      7.580000    5.530000   15.730000
  Q      7.960000    4.830000   16.000000
  Q     18.340000    5.670000   16.230000
  Q     19.750000    4.910000   16.570000
  Q     18.900000    4.990000   16.400000
  Q     16.290000    4.040000    7.260000
  Q     16.800000    5.420000    7.790000
  Q     16.860000    4.640000    7.400000
  Q      9.940000   19.580000   14.880000
  Q     11.350000   19.970000   14.350000
  Q     10.660000   20.030000   14.850000
  Q     13.510000    5.140000    7.590000
  Q     13.160000    5.800000    6.300000
  Q     13.570000    5.240000    6.760000
  Q      4.510000    6.320000   17.500000
  Q      3.490000    5.360000   18.000000
  Q      4.250000    5.650000   17.870000
  Q      9.270000   21.440000    7.040000
  Q      9.690000   21.620000    5.540000
  Q      9.350000   21.220000    6.220000
  Q     13.180000    9.740000    0.760000
  Q     14.040000    9.020000    1.780000
  Q     13.910000    9.590000    1.190000
  Q      8.440000    8.380000   19.000000
  Q      9.500000    8.960000   19.910000
  Q      8.720000    8.770000   19.690000
  Q      9.940000   17.650000   17.810000
  Q      9.890000   19.070000   18.510000
  Q      9.620000   18.410000   18.050000
  Q      2.360000    9.160000   11.920000
  Q      1.300000   10.010000   12.530000
  Q      2.030000    9.590000   12.530000
  Q      5.840000    8.060000    5.160000
  Q      5.890000    9.710000    4.740000
  Q      5.990000    8.820000    4.640000
  Q     12.930000    3.130000   12.360000
  Q     12.040000    3.050000   11.040000
  Q     12.740000    3.230000   11.500000
  Q      6.340000   15.290000   22.310000
  Q      6.280000   16.430000   21.350000
  Q      6.320000   15.640000   21.540000
  Q      4.290000   16.830000    4.690000
  Q      3.520000   17.640000    5.600000
  Q      4.220000   17.340000    5.330000
  Q      7.300000   10.200000   20.170000
  Q      6.350000   11.180000   20.860000
  Q      6.630000   10.680000   20.230000
  Q     19.090000   18.220000    8.120000
  Q     18.380000   16.940000    8.030000
  Q     18.810000   17.560000    7.730000
  Q      3.810000    9.050000    9.660000
  Q      2.320000    9.080000    9.330000
  Q      3.000000    8.980000    9.820000
  Q      9.390000    5.270000   14.980000
  Q      9.620000    6.500000   14.240000
  Q      9.830000    5.740000   14.460000
  Q      7.980000   22.070000   12.500000
  Q      8.450000   20.870000   11.700000
  Q      7.990000   21.560000   11.810000
  Q     13.550000    6.510000   20.820000
  Q     13.390000    6.290000   22.330000
  Q     13.150000    6.610000   21.570000
  Q     13.120000   18.000000   13.730000
  Q     14.370000   18.060000   14.660000
  Q     13.520000   18.070000   14.480000
  Q     15.280000   10.510000   20.040000
  Q     14.380000    9.500000   19.280000
  Q     14.550000   10.200000   19.780000
  Q     14.660000    5.780000   19.370000
  Q     15.010000    4.410000   20.070000
  Q     14.900000    5.250000   20.010000
  Q      9.030000   18.650000    2.710000
  Q     10.310000   19.500000    2.590000
  Q      9.860000   18.770000    2.590000
  Q      2.720000    5.530000   10.020000
  Q      3.410000    6.800000   10.610000
  Q      3.340000    5.980000   10.390000
  Q     14.280000   16.070000   12.050000
  Q     14.550000   14.600000   12.300000
  Q     14.750000   15.370000   12.060000
  Q     19.400000   13.180000   11.790000
  Q     19.770000   13.530000   10.330000
  Q     19.270000   13.440000   11.020000
  Q      7.240000    4.210000   11.200000
  Q      7.280000    2.910000   10.490000
  Q      6.930000    3.480000   11.000000
  Q      3.950000   14.450000    4.260000
  Q      3.190000   14.860000    2.970000
  Q      3.690000   14.970000    3.650000
  Q      7.240000   19.310000    3.990000
  Q      7.890000   17.930000    4.270000
  Q      7.440000   18.490000    3.830000
  Q      6.300000    5.670000    3.070000
  Q      5.430000    5.140000    1.810000
  Q      5.890000    5.660000    2.300000
  Q      5.730000   16.010000    2.760000
  Q      7.240000   15.350000    2.920000
  Q      6.430000   15.500000    2.580000
  Q     14.940000   15.950000   10.200000
  Q     14.290000   15.840000    8.840000
  Q     14.790000   16.230000    9.400000
  Q      4.900000    5.510000   13.720000
  Q      6.150000    6.390000   13.890000
  Q      5.410000    6.030000   14.150000
  Q     19.190000   10.700000    6.980000
  Q     20.330000   11.770000    7.030000
  Q     19.880000   11.120000    7.300000
  Q     10.640000   12.740000   18.410000
  Q     11.320000   12.500000   19.780000
  Q     11.320000   12.690000   18.950000
  Q      6.720000    5.070000    5.340000
  Q      8.020000    5.360000    4.460000
  Q      7.270000    4.940000    4.690000
  Q      6.860000   19.960000    8.410000
  Q      7.330000   20.300000    9.720000
  Q      7.430000   19.910000    9.000000
  Q     13.610000   15.200000   15.980000
  Q     14.390000   14.230000   16.930000
  Q     14.290000   14.820000   16.300000
  Q      5.720000    8.990000    2.700000
  Q      6.260000   10.030000    1.760000
  Q      5.950000    9.260000    1.950000
  Q     16.200000   12.330000    4.610000
  Q     16.220000   13.720000    3.970000
  Q     16.080000   12.890000    4.000000
  Q     15.160000    6.060000   15.040000
  Q     15.610000    4.610000   15.110000
  Q     15.360000    5.310000   14.740000
  Q      9.180000    2.980000    7.520000
  Q     10.140000    4.140000    7.950000
  Q      9.880000    3.330000    7.830000
  Q      4.640000   20.430000    6.960000
  Q      5.220000   19.020000    6.500000
  Q      5.230000   19.830000    6.800000
  Q      7.510000   12.010000    4.890000
  Q      6.400000   12.250000    3.930000
  Q      6.720000   12.090000    4.680000
  Q     10.590000   17.230000    4.060000
  Q      9.880000   17.180000    5.340000
  Q     10.340000   16.840000    4.700000
  Q     14.240000   18.040000    9.970000
  Q     14.490000   19.640000   10.120000
  Q     14.030000   18.870000   10.000000
  Q      8.570000    6.880000   17.130000
  Q      7.390000    6.390000   18.010000
  Q      7.880000    6.970000   17.620000
  Q      3.580000   19.190000    9.800000
  Q      3.680000   20.690000    9.930000
  Q      3.350000   19.950000   10.060000
  Q     12.250000   16.040000    5.370000
  Q     13.730000   15.810000    5.680000
  Q     12.980000   16.210000    5.750000
  Q     10.540000    2.600000    9.620000
  Q     10.450000    1.250000   10.390000
  Q     10.500000    2.080000   10.340000
  Q     11.270000   20.990000   12.010000
  Q     11.310000   22.220000   12.900000
  Q     11.560000   21.460000   12.620000
  Q     13.470000    1.040000   17.140000
  Q     11.950000    1.480000   17.400000
  Q     12.750000    1.260000   17.600000
  Q      5.740000    6.070000    7.170000
  Q      4.710000    5.950000    6.160000
  Q      5.420000    6.200000    6.410000
  Q     10.320000    8.910000    3.380000
  Q     11.850000    8.390000    3.510000
  Q     11.070000    8.670000    3.780000
  Q      9.240000   20.830000    8.830000
  Q     10.590000   21.570000    8.750000
  Q      9.750000   21.480000    8.770000
  Q     14.020000    7.490000   17.970000
  Q     15.510000    7.570000   18.120000
  Q     14.730000    7.680000   18.380000
  Q     19.460000   10.210000   14.960000
  Q     18.110000   10.600000   14.190000
  Q     18.880000   10.230000   14.280000
  Q      3.460000   13.130000   17.780000
  Q      3.480000   14.530000   17.540000
  Q      3.790000   13.790000   17.460000
  Q      1.300000   10.870000    7.360000
  Q      2.730000   11.410000    7.400000
  Q      1.970000   11.260000    7.710000
  Q     14.390000   18.380000    8.110000
  Q     14.570000   17.680000    6.780000
  Q     14.660000   18.320000    7.290000
  Q      2.370000    8.230000   14.020000
  Q      3.490000    7.400000   14.640000
  Q      2.760000    7.820000   14.650000
  Q     15.400000   21.840000    7.000000
  Q     14.860000   20.420000    7.360000
  Q     15.030000   21.240000    7.500000
  Q     15.730000   19.280000   13.850000
  Q     16.690000   18.220000   13.320000
  Q     16.110000   18.530000   13.870000
  Q      6.750000   10.280000    7.010000
  Q      6.330000   10.330000    8.400000
  Q      6.290000   10.550000    7.630000
  Q      2.440000    4.490000   13.120000
  Q      3.410000    4.660000   11.940000
  Q      3.210000    4.580000   12.760000
  Q     20.880000   11.400000   11.900000
  Q     22.040000   11.450000   11.140000
  Q     21.370000   11.080000   11.400000
  Q      4.570000   10.730000    6.540000
  Q      3.480000    9.850000    5.720000
  Q      4.030000   10.520000    5.890000
  Q     12.550000   20.350000    9.170000
  Q     13.170000   21.600000    8.750000
  Q     12.570000   21.180000    9.040000
  Q     11.750000    2.640000    6.700000
  Q     12.920000    3.440000    6.170000
  Q     12.400000    2.800000    6.170000
  Q     18.660000   11.320000    8.980000
  Q     18.310000   11.850000   10.400000
  Q     18.220000   11.330000    9.730000
  Q     17.140000    7.740000   13.520000
  Q     16.250000    7.040000   12.500000
  Q     16.590000    7.690000   12.920000
  Q     14.210000    4.980000   10.180000
  Q     14.500000    5.850000    9.150000
  Q     13.990000    5.350000    9.510000
  Q     10.170000    2.260000   17.480000
  Q      9.970000    1.530000   16.030000
  Q     10.050000    1.570000   16.920000
  Q     17.560000    3.570000   16.240000
  Q     16.280000    3.090000   17.000000
  Q     16.740000    3.270000   16.320000
  Q      4.880000    5.190000    9.310000
  Q      6.140000    4.390000    9.040000
  Q      5.450000    4.780000    8.820000
  Q     21.930000   10.590000   15.200000
  Q     21.400000    9.830000   16.570000
  Q     21.360000   10.270000   15.820000
  Q     17.010000   11.660000    6.710000
  Q     17.820000   12.750000    6.210000
  Q     17.330000   12.100000    6.110000
  Q     15.500000    4.920000   12.790000
  Q     16.330000    4.610000   11.360000
  Q     15.820000    5.040000   11.970000
  Q     15.790000    6.160000    4.260000
  Q     15.150000    6.130000    5.600000
  Q     15.560000    6.490000    4.960000
  Q      0.100000   12.800000    5.210000
  Q      0.590000   13.020000    6.540000
  Q      0.150000   12.620000    6.000000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.972850   23.035762   18.141371
   1 H     1.0000    0     1.008   19.577563   22.355460   16.289439
   2 H     1.0000    0     1.008   20.182275   24.566440   18.708289
   3 C     6.0000    0    12.011   19.199618   20.862577   19.879919
   4 H     1.0000    0     1.008   18.500419   21.505083   21.769645
   5 H     1.0000    0     1.008   17.933501   19.275207   19.142926
   6 C     6.0000    0    12.011   21.750748   19.464179   20.220070
   7 H     1.0000    0     1.008   23.451501   20.579118   20.087789
   8 H     1.0000    0     1.008   21.883029   17.933501   18.897261
   9 C     6.0000    0    12.011   21.901926   18.027987   22.808994
  10 H     1.0000    0     1.008   20.390145   16.516206   22.922378
  11 H     1.0000    0     1.008   21.448392   19.350796   24.339673
  12 O     8.0000    0    15.999   24.453056   17.158713   22.979070
  13 H     1.0000    0     1.008   24.868796   16.818563   24.774310
  14 O     8.0000    0    15.999   16.402823   23.659371   17.952398
  15 H     1.0000    0     1.008   16.213850   24.566440   16.383926
  16 O     8.0000    0    15.999   15.004426   27.476618   21.864131
  17 H     1.0000    0     1.008   13.473747   27.797871   22.808994
  18 H     1.0000    0     1.008   14.909939   25.927043   21.013755
  19 O     8.0000    0    15.999   28.194714   18.160268   19.388590
  20 H     1.0000    0     1.008   29.593111   17.102022   19.218515
  21 H     1.0000    0     1.008   27.117570   17.366583   20.579118
  22 O     8.0000    0    15.999   19.898816   22.506638   26.815214
  23 H     1.0000    0     1.008   20.220070   22.336563   28.629351
  24 H     1.0000    0     1.008   18.065782   22.449946   26.682933
  25 O     8.0000    0    15.999   16.913049   26.796317   13.983973
  26 H     1.0000    0     1.008   17.990193   28.119125   14.550891
  27 H     1.0000    0     1.008   15.457960   27.684488   13.417056
  28 O     8.0000    0    15.999   17.820117   14.248535   15.703624
  29 H     1.0000    0     1.008   16.270542   14.494199   14.777658
  30 H     1.0000    0     1.008   17.158713   14.702069   17.347686
  31 O     8.0000    0    15.999   21.977515   14.097357   12.245425
  32 H     1.0000    0     1.008   20.692501   14.531994   13.398158
  33 H     1.0000    0     1.008   21.523981   14.758761   10.563569
  34 O     8.0000    0    15.999   17.744528   29.706495   25.927043
  35 H     1.0000    0     1.008   19.464179   29.574214   26.475063
  36 H     1.0000    0     1.008   17.328789   28.629351   24.509748
  37 O     8.0000    0    15.999   22.884583   26.078221   24.944385
  38 H     1.0000    0     1.008   21.939720   24.906590   25.927043
  39 H     1.0000    0     1.008   22.941275   27.495515   26.172707
  40 O     8.0000    0    15.999   12.094247   17.007535   18.802775
  41 H     1.0000    0     1.008   13.587131   15.968186   19.086234
  42 H     1.0000    0     1.008   12.132042   18.235857   20.144481
  43 O     8.0000    0    15.999   18.160268   21.958618   10.714747
  44 H     1.0000    0     1.008   18.141371   23.338118   11.772994
  45 H     1.0000    0     1.008   18.387035   22.487741    9.013994
  46 O     8.0000    0    15.999   25.927043   17.272097   14.286330
  47 H     1.0000    0     1.008   26.134912   17.706734   16.081569
  48 H     1.0000    0     1.008   24.679823   16.138261   14.040665
  49 O     8.0000    0    15.999   15.779213   14.286330   20.975960
  50 H     1.0000    0     1.008   14.796556   15.080015   22.260974
  51 H     1.0000    0     1.008   16.081569   12.642268   21.618467
  52 O     8.0000    0    15.999   18.198063   31.709605   20.503529
  53 H     1.0000    0     1.008   17.083124   30.367899   20.957063
  54 H     1.0000    0     1.008   19.086234   30.991509   19.067337
  55 O     8.0000    0    15.999   15.344576   17.631145   11.565124
  56 H     1.0000    0     1.008   16.950843   18.594905   11.413946
  57 H     1.0000    0     1.008   14.909939   16.799665    9.958857
  58 O     8.0000    0    15.999   10.412391   28.534865   24.339673
  59 H     1.0000    0     1.008   10.280110   28.459276   26.059323
  60 H     1.0000    0     1.008    9.184069   29.782084   23.697166
  61 O     8.0000    0    15.999   26.966392   17.139816   27.363234
  62 H     1.0000    0     1.008   26.531755   18.916159   26.985289
  63 H     1.0000    0     1.008   28.194714   16.554001   26.116015
  64 O     8.0000    0    15.999   17.744528   23.621577   32.182036
  65 H     1.0000    0     1.008   16.024878   23.357015   32.559981
  66 H     1.0000    0     1.008   17.687837   25.076666   30.991509
  67 O     8.0000    0    15.999   24.396364   27.457721   16.100467
  68 H     1.0000    0     1.008   24.679823   26.323885   14.569788
  69 H     1.0000    0     1.008   24.717618   26.172707   17.461069
  70 O     8.0000    0    15.999   33.315872   15.911494   18.991748
  71 H     1.0000    0     1.008   33.240283   17.668939   18.292549
  72 H     1.0000    0     1.008   33.164694   15.873700   20.768090
  73 O     8.0000    0    15.999   24.736515   13.700514   30.367899
  74 H     1.0000    0     1.008   25.322330   14.891042   29.045091
  75 H     1.0000    0     1.008   24.358570   12.132042   29.630906
  76 O     8.0000    0    15.999   20.711398    9.921062   17.876809
  77 H     1.0000    0     1.008   22.449946   10.374596   18.235857
  78 H     1.0000    0     1.008   19.804330   11.546227   17.461069
  79 O     8.0000    0    15.999   10.506877   24.963282   16.913049
  80 H     1.0000    0     1.008   10.601364   26.191604   15.646932
  81 H     1.0000    0     1.008   10.922617   23.451501   15.854802
  82 O     8.0000    0    15.999   16.931946   15.987083   27.438823
  83 H     1.0000    0     1.008   18.160268   16.138261   28.686043
  84 H     1.0000    0     1.008   16.875254   17.517761   26.380577
  85 O     8.0000    0    15.999   30.575769   13.114699   15.892597
  86 H     1.0000    0     1.008   29.385241   14.191843   14.891042
  87 H     1.0000    0     1.008   31.671810   14.229638   16.988638
  88 O     8.0000    0    15.999   12.906829   31.199378   18.368138
  89 H     1.0000    0     1.008   13.379261   30.065543   19.690946
  90 H     1.0000    0     1.008   14.116254   32.559981   18.689391
  91 O     8.0000    0    15.999   29.555317   21.864131   15.363473
  92 H     1.0000    0     1.008   27.911255   21.637364   14.720967
  93 H     1.0000    0     1.008   29.725392   21.259419   16.988638
  94 O     8.0000    0    15.999   11.924172   29.630906   13.341467
  95 H     1.0000    0     1.008   11.716302   30.235618   14.985528
  96 H     1.0000    0     1.008   10.469083   29.971056   12.453295
  97 O     8.0000    0    15.999   19.804330   30.235618   15.798110
  98 H     1.0000    0     1.008   21.467289   29.441933   15.457960
  99 H     1.0000    0     1.008   19.955508   31.955269   15.268987
 100 O     8.0000    0    15.999   15.552446   33.259180   11.735199
 101 H     1.0000    0     1.008   15.609138   34.884344   12.491090
 102 H     1.0000    0     1.008   14.267432   32.257625   12.472192
 103 O     8.0000    0    15.999   12.547782   21.448392   21.202727
 104 H     1.0000    0     1.008   13.662720   22.279871   19.993302
 105 H     1.0000    0     1.008   11.036001   22.544433   21.013755
 106 O     8.0000    0    15.999   24.774310   24.396364   20.125583
 107 H     1.0000    0     1.008   23.753858   24.963282   21.505083
 108 H     1.0000    0     1.008   26.002632   23.451501   21.089344
 109 O     8.0000    0    15.999   14.550891   21.580672   26.456166
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 111 H     1.0000    0     1.008   13.473747   20.957063   27.778974
 112 O     8.0000    0    15.999   28.345892   22.109796   23.205837
 113 H     1.0000    0     1.008   28.912810   20.730296   22.166488
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 137 Q     0.6645    0     0.000    6.708528   32.522187   15.779213
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 152 Q     0.6645    0     0.000   28.175817   25.794762   35.867002
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 232 Q     0.6645    0     0.000   33.977276   15.004426   33.958379
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 235 Q     0.6645    0     0.000    2.173185   33.240283   14.361919
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 239 Q     0.6645    0     0.000   18.651597    8.919507   32.862337
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 242 Q     0.6645    0     0.000   24.377467   23.262529   10.733644
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 245 Q     0.6645    0     0.000   20.768090   20.220070   35.451262
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 248 Q     0.6645    0     0.000   31.350557   30.216721    9.391939
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 250 Q     0.6645    0     0.000   38.512619   17.763426   20.484631
 251 Q     0.6645    0     0.000   36.981940   15.628035   19.615357
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 253 Q     0.6645    0     0.000   31.218276   25.813659   14.777658
 254 Q     0.6645    0     0.000   32.276522   28.194714   16.251645
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 256 Q     0.6645    0     0.000   32.522187    4.459754   27.344337
 257 Q     0.6645    0     0.000   34.884344    3.930630   25.567995
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 259 Q     0.6645    0     0.000   17.971296   28.950604    7.237651
 260 Q     0.6645    0     0.000   17.782323   28.497070    4.384165
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 503 Q     0.6645    0     0.000   29.498625    8.711637   28.553762
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 506 Q     0.6645    0     0.000   19.161823    7.823466   15.023323
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 509 Q     0.6645    0     0.000    9.864370   35.942591   12.283220
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 511 Q     0.6645    0     0.000   14.191843   22.695611    9.240761
 512 Q     0.6645    0     0.000   12.094247   23.149145    7.426624
 513 Q    -1.3290    0     0.000   12.698960   22.846789    8.843918
 514 Q     0.6645    0     0.000   20.012200   32.559981    7.672288
 515 Q     0.6645    0     0.000   18.670494   32.465495   10.091138
 516 Q    -1.3290    0     0.000   19.539768   31.822988    8.881713
 517 Q     0.6645    0     0.000   26.909700   34.090659   18.840570
 518 Q     0.6645    0     0.000   27.382132   37.114221   19.124028
 519 Q    -1.3290    0     0.000   26.512858   35.659132   18.897261
 520 Q     0.6645    0     0.000   16.194953   13.001316   32.371009
 521 Q     0.6645    0     0.000   13.965076   12.075350   34.033968
 522 Q    -1.3290    0     0.000   14.891042   13.171391   33.296974
 523 Q     0.6645    0     0.000    6.765220   36.263845   18.519316
 524 Q     0.6645    0     0.000    6.954192   39.098434   18.764981
 525 Q    -1.3290    0     0.000    6.330583   37.700036   19.010645
 526 Q     0.6645    0     0.000   23.149145   30.311207   10.147829
 527 Q     0.6645    0     0.000   25.945940   29.876570   10.733644
 528 Q    -1.3290    0     0.000   24.528645   30.632461   10.865925
 529 Q     0.6645    0     0.000   19.917713    4.913288   18.179165
 530 Q     0.6645    0     0.000   19.747638    2.362158   19.634255
 531 Q    -1.3290    0     0.000   19.842124    3.930630   19.539768
 532 Q     0.6645    0     0.000   21.297214   39.665352   22.695611
 533 Q     0.6645    0     0.000   21.372803   41.989715   24.377467
 534 Q    -1.3290    0     0.000   21.845234   40.553523   23.848344
 535 Q     0.6645    0     0.000   25.454611    1.965315   32.389906
 536 Q     0.6645    0     0.000   22.582227    2.796795   32.881235
 537 Q    -1.3290    0     0.000   24.094008    2.381055   33.259180
 538 Q     0.6645    0     0.000   10.847028   11.470638   13.549336
 539 Q     0.6645    0     0.000    8.900610   11.243870   11.640713
 540 Q    -1.3290    0     0.000   10.242316   11.716302   12.113145
 541 Q     0.6645    0     0.000   19.501974   16.837460    6.387274
 542 Q     0.6645    0     0.000   22.393255   15.854802    6.632939
 543 Q    -1.3290    0     0.000   20.919268   16.383926    7.143165
 544 Q     0.6645    0     0.000   17.461069   39.362995   16.686282
 545 Q     0.6645    0     0.000   20.012200   40.761393   16.535104
 546 Q    -1.3290    0     0.000   18.424830   40.591317   16.572898
 547 Q     0.6645    0     0.000   26.493960   14.154049   33.958379
 548 Q     0.6645    0     0.000   29.309652   14.305227   34.241838
 549 Q    -1.3290    0     0.000   27.835666   14.513097   34.733166
 550 Q     0.6645    0     0.000   36.774071   19.294104   28.270303
 551 Q     0.6645    0     0.000   34.222940   20.031097   26.815214
 552 Q    -1.3290    0     0.000   35.678029   19.331898   26.985289
 553 Q     0.6645    0     0.000    6.538452   24.812104   33.599331
 554 Q     0.6645    0     0.000    6.576247   27.457721   33.145796
 555 Q    -1.3290    0     0.000    7.162062   26.059323   32.994618
 556 Q     0.6645    0     0.000    2.456644   20.541323   13.908384
 557 Q     0.6645    0     0.000    5.158952   21.561775   13.983973
 558 Q    -1.3290    0     0.000    3.722760   21.278316   14.569788
 559 Q     0.6645    0     0.000   27.193159   34.733166   15.325679
 560 Q     0.6645    0     0.000   27.533310   33.410358   12.812343
 561 Q    -1.3290    0     0.000   27.703385   34.619783   13.776104
 562 Q     0.6645    0     0.000    4.478651   15.552446   26.493960
 563 Q     0.6645    0     0.000    6.595144   13.983973   27.665591
 564 Q    -1.3290    0     0.000    5.215644   14.777658   27.684488
 565 Q     0.6645    0     0.000   29.101782   41.271619   13.228083
 566 Q     0.6645    0     0.000   28.081330   38.588208   13.908384
 567 Q    -1.3290    0     0.000   28.402584   40.137783   14.172946
 568 Q     0.6645    0     0.000   29.725392   36.433920   26.172707
 569 Q     0.6645    0     0.000   31.539529   34.430810   25.171152
 570 Q    -1.3290    0     0.000   30.443488   35.016625   26.210501
 571 Q     0.6645    0     0.000   12.755651   19.426385   13.246980
 572 Q     0.6645    0     0.000   11.961966   19.520871   15.873700
 573 Q    -1.3290    0     0.000   11.886377   19.936611   14.418610
 574 Q     0.6645    0     0.000    4.610932    8.484870   24.793207
 575 Q     0.6645    0     0.000    6.443966    8.806124   22.563330
 576 Q    -1.3290    0     0.000    6.066021    8.654946   24.112905
 577 Q     0.6645    0     0.000   39.457482   21.542878   22.487741
 578 Q     0.6645    0     0.000   41.649564   21.637364   21.051549
 579 Q    -1.3290    0     0.000   40.383447   20.938166   21.542878
 580 Q     0.6645    0     0.000    8.636048   20.276761   12.358809
 581 Q     0.6645    0     0.000    6.576247   18.613802   10.809233
 582 Q    -1.3290    0     0.000    7.615596   19.879919   11.130487
 583 Q     0.6645    0     0.000   23.716063   38.455927   17.328789
 584 Q     0.6645    0     0.000   24.887693   40.818084   16.535104
 585 Q    -1.3290    0     0.000   23.753858   40.024400   17.083124
 586 Q     0.6645    0     0.000   22.204282    4.988877   12.661165
 587 Q     0.6645    0     0.000   24.415262    6.500658   11.659610
 588 Q    -1.3290    0     0.000   23.432604    5.291233   11.659610
 589 Q     0.6645    0     0.000   35.262290   21.391700   16.969741
 590 Q     0.6645    0     0.000   34.600886   22.393255   19.653152
 591 Q    -1.3290    0     0.000   34.430810   21.410597   18.387035
 592 Q     0.6645    0     0.000   32.389906   14.626480   25.549097
 593 Q     0.6645    0     0.000   30.708050   13.303672   23.621577
 594 Q    -1.3290    0     0.000   31.350557   14.531994   24.415262
 595 Q     0.6645    0     0.000   26.853008    9.410836   19.237412
 596 Q     0.6645    0     0.000   27.401029   11.054898   17.290994
 597 Q    -1.3290    0     0.000   26.437269   10.110035   17.971296
 598 Q     0.6645    0     0.000   19.218515    4.270781   33.032413
 599 Q     0.6645    0     0.000   18.840570    2.891281   30.292310
 600 Q    -1.3290    0     0.000   18.991748    2.966870   31.974166
 601 Q     0.6645    0     0.000   33.183591    6.746322   30.689152
 602 Q     0.6645    0     0.000   30.764741    5.839254   32.125344
 603 Q    -1.3290    0     0.000   31.634015    6.179404   30.840331
 604 Q     0.6645    0     0.000    9.221864    9.807679   17.593350
 605 Q     0.6645    0     0.000   11.602918    8.295898   17.083124
 606 Q    -1.3290    0     0.000   10.299007    9.032891   16.667385
 607 Q     0.6645    0     0.000   41.441694   20.012200   28.723837
 608 Q     0.6645    0     0.000   40.440139   18.576008   31.312762
 609 Q    -1.3290    0     0.000   40.364550   19.407487   29.895467
 610 Q     0.6645    0     0.000   32.144242   22.034207   12.680062
 611 Q     0.6645    0     0.000   33.674920   24.094008   11.735199
 612 Q    -1.3290    0     0.000   32.748954   22.865686   11.546227
 613 Q     0.6645    0     0.000   29.290755    9.297453   24.169597
 614 Q     0.6645    0     0.000   30.859228    8.711637   21.467289
 615 Q    -1.3290    0     0.000   29.895467    9.524220   22.620022
 616 Q     0.6645    0     0.000   29.838776   11.640713    8.050233
 617 Q     0.6645    0     0.000   28.629351   11.584021   10.582466
 618 Q    -1.3290    0     0.000   29.404139   12.264323    9.373042
 619 Q     0.6645    0     0.000    0.188973   24.188495    9.845473
 620 Q     0.6645    0     0.000    1.114938   24.604234   12.358809
 621 Q    -1.3290    0     0.000    0.283459   23.848344   11.338357

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.091970695577     0.00000000     0.00000000
 H      1   2   0     1.075034883155   108.92843882     0.00000000
 C      1   2   3     1.477599404440   106.16484295   239.97385288
 H      4   1   2     1.119151464280   107.04048628   182.58037125
 H      4   1   2     1.143066052335   108.17387277   300.52793233
 C      4   1   2     1.550000000000   120.97137536    56.73800806
 H      7   4   1     1.078424777163   117.26685055    33.68324763
 H      7   4   1     1.072846680565   109.96885423   269.22389592
 C      7   4   1     1.568725597420   112.15599824   156.98096078
 H     10   7   4     1.132960723061   110.62997428    62.17276101
 H     10   7   4     1.097132626440   108.93539235   307.37435675
 O     10   7   4     1.429055632227   105.01800546   187.89253321
 H     13  10   7     0.991614844584   109.16883555   158.85036101
 O      1   2   3     1.403032430131   107.31569938   124.86999972
 H     15   1   2     0.964002074687   106.20252450   316.15688746
 O     15   1   2     2.985448040077   110.48675809   204.49659762
 H     17  15   1     0.966953980291   133.24509540   212.31130374
 H     17  15   1     0.936696322188    24.19029058   238.71394099
 O     13  10   7     2.794870301105   124.42969319     2.40326123
 H     20  13  10     0.932362590412   120.93069051   203.98705461
 H     20  13  10     0.947734139936    15.84104012   224.61424596
 O     12  10   7     2.275390076448   166.44810561    32.64873523
 H     23  12  10     0.979081201944   115.75132728   166.12724248
 H     23  12  10     0.972985097522   107.17090200    50.73064425
 O     16  15   1     1.772625171885   157.92091599   314.55914426
 H     26  16  15     0.951262319237   112.89066548   341.16108392
 H     26  16  15     0.950683964312   112.71358863   225.25809473
 O      6   4   1     3.223600471522   144.08854774    93.76150295
 H     29   6   4     0.964053940400   101.04166373   223.47405329
 H     29   6   4     0.967987603226    45.14678035   135.05865277
 O     29   6   4     2.862743439430   111.69499378   339.72175864
 H     32  29   6     0.942019108086    12.70788178   340.79102967
 H     32  29   6     0.986002028395   112.33554975   264.60855197
 O     17  15   1     2.849105122666   132.63378506   355.19588026
 H     35  17  15     0.957653381971   132.98846013     3.99297417
 H     35  17  15     0.967367561995    19.11929250   354.67053832
 O     23  12  10     2.654919961129    95.35516567   280.37479914
 H     38  23  12     0.951209756048    11.28033449   232.96297604
 H     38  23  12     0.992924971989   108.15522111   199.59179217
 O     31  29   6     3.043632697945   130.17590212    89.76833775
 H     41  31  29     0.974217634823    25.66156975   150.05470406
 H     41  31  29     0.962808392153   116.03223891   218.20197868
 O      2   1   3     3.051081775371   144.92325182   248.12413142
 H     44   2   1     0.920108689232    50.17866902    49.46179995
 H     44   2   1     0.950157881618   149.82591149   106.58503980
 O     32  29   6     2.890830330545   107.49018084    23.12100428
 H     47  32  29     0.983615778645   125.27978937    23.94759697
 H     47  32  29     0.901387818866    14.05054148    46.17247353
 O     42  41  31     1.771355413236   154.37085617   161.35292417
 H     50  42  41     0.953519795285    79.87237640   352.91594773
 H     50  42  41     0.947681381056   140.74687855    92.56650588
 O     37  35  17     2.713466417703   102.31144767    80.45828022
 H     53  37  35     0.953834367173    41.53157288   212.91292308
 H     53  37  35     0.971030380575   117.28833780   136.47474379
 O     30  29   6     2.426046166090   128.33235948    68.35229476
 H     56  30  29     0.994484791236   103.57020865     0.60899140
 H     56  30  29     0.984377976186   110.26845897   119.51248948
 O     18  17  15     1.852727718797   174.58246167   286.70236765
 H     59  18  17     0.913564447644   119.55565959   191.45217165
 H     59  18  17     0.986762382745   124.48079704   338.43924350
 O     14  13  10     1.771411866281   149.60286552   226.90136493
 H     62  14  13     0.988180145520    77.81401663    61.48139142
 H     62  14  13     0.976831612920    82.18122716   310.37433839
 O     24  23  12     2.390167358157   130.53486366   212.58283214
 H     65  24  23     0.942178327070   130.84775677    49.81294610
 H     65  24  23     0.995339138184    74.85627418   315.93885423
 O      3   1   2     3.036148876455   133.63892505     5.94735013
 H     68   3   1     1.019117265088    99.94358207   347.87888528
 H     68   3   1     1.004838295449    57.15003603   254.24008943
 O     21  20  13     2.071762534655   160.54997875   233.30356160
 H     71  21  20     1.001698557451    72.60850127   328.80980056
 H     71  21  20     0.943610088967    82.42225770    85.41726903
 O     62  14  13     2.689405138688    96.73966544   192.45414448
 H     74  62  14     0.991463564636    10.06634102     0.00000000
 H     74  62  14     0.938616002421   116.50391895    48.22212523
 O     29   6   4     2.984543516185   113.95696016    68.44047243
 H     77  29   6     0.969587541174   111.83934074   304.75765241
 H     77  29   6     1.009158064923    10.97399943     7.06914699
 O     16  15   1     3.040213808271    93.33315198   176.01823803
 H     80  16  15     0.934826187053    85.92224957   165.00756954
 H     80  16  15     1.000999500499    71.03157943   265.14923648
 O     51  50  42     3.002482306359   121.06268490   203.71413684
 H     83  51  50     0.929784921366   157.61504501    15.58795996
 H     83  51  50     0.985190336940    66.50013406   103.18113355
 O     71  21  20     2.642442052345    71.60799180   215.16730254
 H     86  71  21     1.001349089978   110.78806004    44.87188469
 H     86  71  21     1.010395961987     3.33174949   111.30557017
 O     54  53  37     2.637157560708   105.27522220   151.34268692
 H     89  54  53     0.955248658727    45.18631430   189.10091069
 H     89  54  53     0.978212655817    58.95190148   339.27083135
 O     48  47  32     2.874108557449    96.99128320   195.59343193
 H     92  48  47     0.941753683295    50.83318559    58.25206806
 H     92  48  47     0.922008676749    70.88197017   201.84254506
 O     28  26  16     2.135275157913   162.49825755    38.69310823
 H     95  28  26     0.933488082409   104.54243418    22.64530772
 H     95  28  26     0.919891297926   146.82717494   213.22019372
 O     27  26  16     1.616044553841   174.12214999   356.70334922
 H     98  27  26     0.991564420499    99.17842766    92.36537216
 H     98  27  26     0.955458005357   126.16633852   210.03124580
 O     95  28  26     2.845224068505    74.93762838   116.40970850
 H    101  95  28     0.948946784599   120.46216660   230.15269703
 H    101  95  28     0.946255779375     9.58808837   233.70684891
 O     43  41  31     1.803330252616   150.22206921    85.89864556
 H    104  43  41     0.975346092421   107.17571029   333.07880464
 H    104  43  41     0.993176721435   114.89696931    82.07290064
 O     70  68   3     1.694874626632   167.01118685   307.92298987
 H    107  70  68     0.956294933585   116.81258197   357.38385713
 H    107  70  68     0.965712172441   137.59610950   215.66556588
 O     25  23  12     1.919791655363   167.89570715    40.93525188
 H    110  25  23     1.009950493836   125.15511679   265.10772178
 H    110  25  23     0.961145150329   127.68474560    73.07435555
 O    109 107  70     1.815516455447   171.10913438    96.97789076
 H    113 109 107     0.961977130705    99.03619001   197.34722412
 H    113 109 107     0.964831591523   147.79698141     5.08658701
 Q     61  59  18     2.282498630887   148.83325893    58.69691248
 Q    116  61  59     1.478140724018    80.45775291    99.20606869
 Q    116  61  59     0.826861536172    59.61206315   117.42350658
 Q    117 116  61     2.269471304071   131.15374666   191.12933171
 Q    119 117 116     1.634808857329    62.76010460   162.58947631
 Q    120 119 117     0.870976463517    22.77117145   293.96872930
 Q     69  68   3     5.489171157834   117.06010777   143.81319903
 Q    122  69  68     1.426148659853   101.03933890    27.50131025
 Q    123 122  69     0.787210264161    27.49207582   111.69945232
 Q     24  23  12     3.842525211368   148.00059697    84.41050398
 Q    125  24  23     1.603121954188   112.93011516   298.50793117
 Q    126 125  24     0.880056816348    24.69593985    95.86708544
 Q     97  95  28     5.909263913551   121.65663697    10.73567472
 Q    128  97  95     1.424254190796    41.29339547   284.83845975
 Q    128  97  95     0.786384130053    54.61953206   317.87919597
 Q     82  80  16     3.119567277685   108.08176467   233.87741772
 Q    131  82  80     1.358270959713    68.55006531    85.78188369
 Q    131  82  80     0.780448588954    73.20970244    52.72967993
 Q    122  69  68     2.729706943978    62.01377720   219.14361462
 Q    134 122  69     1.514463601411    75.26340123   302.64890408
 Q    134 122  69     0.827828484651    49.56921010   309.47903193
 Q     89  54  53     1.977144405449   159.73830738   253.25646351
 Q    137  89  54     1.727599490623   155.81059451   185.47682753
 Q    137  89  54     0.908074886780   173.04925042   218.02442374
 Q     76  74  62     1.975373382427   153.31959800   242.33531193
 Q    140  76  74     1.526761278000    89.24196743   267.58240206
 Q    140  76  74     0.813572369246    78.67116266   243.60968587
 Q    134 122  69     2.717425251962   149.34556461   289.21846556
 Q    143 134 122     1.559903843190    97.72241040   323.94359962
 Q    144 143 134     0.846049643933    24.13383710   101.40095648
 Q     52  50  42     4.323297352716   156.18998885   334.09117635
 Q    146  52  50     1.553994851986   123.05805206   268.70790515
 Q    146  52  50     0.849293824303   130.51004172   239.20501849
 Q    126 125  24     5.398499791609   148.21562204   224.45815312
 Q    149 126 125     1.505656003209   140.33645445   114.39220918
 Q    149 126 125     0.827768083463   122.10508673   138.82983526
 Q    127 126 125     3.394171474749   115.19088729   130.43218918
 Q    152 127 126     1.540259718359    19.48820095   325.26784030
 Q    152 127 126     0.826680107418    42.10930678   311.87601192
 Q    112 110  25     3.606785272233   151.98714840   295.55930341
 Q    155 112 110     1.518354372339   126.83947248   153.08160259
 Q    156 155 112     0.807341315678    23.20045940    87.34164791
 Q    115 113 109     5.035355002381   138.42123651   257.62423545
 Q    158 115 113     1.477328670269    56.08882439   289.04248388
 Q    159 158 115     0.813449445264    27.09972588    87.03452804
 Q     60  59  18     2.788171443796   117.60772267   144.91938923
 Q    161  60  59     1.601561737805   129.06300957    72.12601170
 Q    162 161  60     0.853522114535    22.47962897    83.54860895
 Q    145 144 143     1.955632889885   104.89490163   166.68969960
 Q    164 145 144     1.518519015357   168.75945483   225.27946525
 Q    164 145 144     0.828070045346   160.29807342   329.58615326
 Q    142 140  76     3.403615724491   121.05346846   234.04015776
 Q    167 142 140     1.543146136955   107.84587769   135.23058939
 Q    167 142 140     0.850235261560   127.50551709   153.53958964
 Q     86  71  21     4.338421371882   102.77366801   243.95813717
 Q    170  86  71     1.494155279748    35.63404158   276.06452183
 Q    171 170  86     0.818840643837    26.90952589   102.19299724
 Q     74  62  14     1.780028089666   109.94492967   298.43770054
 Q    173  74  62     1.483880049061   131.76380299   270.23790014
 Q    174 173  74     0.817618492942    26.12467340   184.91993322
 Q    125  24  23     3.122771205196   129.73548295   198.50248258
 Q    176 125  24     1.616508583336    97.23683437   252.38726050
 Q    176 125  24     0.863191751582    97.72002302   277.47509188
 Q    123 122  69     3.617789380271   143.46074041   274.02920118
 Q    179 123 122     1.468911161371    53.07248955    59.65787987
 Q    180 179 123     0.821888070238    27.47644741   276.27837325
 Q    147 146  52     2.382477701889   154.73850857    65.67479087
 Q    182 147 146     1.611769214249    90.58639609   201.41626116
 Q    183 182 147     0.833426661441    23.17471921    30.56284824
 Q    160 159 158     4.632288851097   118.60736947   213.03490922
 Q    185 160 159     1.596684063927   110.64116049   145.72635342
 Q    186 185 160     0.866083136887    22.92889156   185.50587176
 Q     36  35  17     5.078877828812   111.96172135   156.41195856
 Q    188  36  35     1.534177303965    65.15810072   197.24332914
 Q    188  36  35     0.830782763423    80.07167543   177.12229828
 Q    128  97  95     3.256547251308   103.09501182    86.58347535
 Q    191 128  97     1.590377313721   151.67167311   340.46546750
 Q    192 191 128     0.834026378480    23.86603519    95.60758668
 Q     46  44   2     2.449591802730   150.47241777   146.61325173
 Q    194  46  44     1.580316424011    66.49369816   171.35537530
 Q    195 194  46     0.860755482120    24.38695003    68.93549857
 Q    112 110  25     2.470020242832   116.49743768   171.39345660
 Q    197 112 110     1.540973718141    78.10095150   168.20548344
 Q    198 197 112     0.841486779456    24.02200276   316.99192563
 Q    101  95  28     4.231902645383    86.56182080   123.19474836
 Q    200 101  95     1.523482851889   176.45577438   311.67272140
 Q    200 101  95     0.842436941260   152.24381300    20.55937157
 Q    158 115 113     3.428614880677    46.89017559   108.55498036
 Q    203 158 115     1.636856743884   128.81185048    84.45518751
 Q    204 203 158     0.864754300365    23.00571833    50.12276099
 Q    133 131  82     1.948358283273    87.92338400   274.50369837
 Q    206 133 131     1.570509471477   153.97722097    56.11826820
 Q    207 206 133     0.834625664595    22.62642189   195.16300831
 Q    146  52  50     4.766099033801    86.92647723    28.89468444
 Q    209 146  52     1.570986950932     7.88992707   285.82728503
 Q    210 209 146     0.856095789033    24.23368249   274.60593812
 Q    122  69  68     2.774635111145   110.98910416   259.73077561
 Q    212 122  69     1.557465890477   125.06067143    51.24813276
 Q    213 212 122     0.843148859929    23.78947787   251.11717886
 Q    167 142 140     2.288274459063    59.57950113   318.33057158
 Q    215 167 142     1.581581486993    60.68766129    20.58576138
 Q    215 167 142     0.857088093489    48.55323790    47.77044775
 Q     86  71  21     3.153759661103   100.49662326   162.04578288
 Q    218  86  71     1.561377596868   137.54982844   351.31043977
 Q    219 218  86     0.841783820229    22.18972548   294.81387926
 Q     59  18  17     2.340192299791   110.21939169    95.12655188
 Q    221  59  18     1.490268432196   136.06843560   302.77623545
 Q    221  59  18     0.824681756801   142.76887141   343.22441544
 Q    120 119 117     2.485699096834   172.68837913   159.88727308
 Q    224 120 121     1.538603262703    74.14763457   130.00936878
 Q    224 120 121     0.843504593941    48.70453128   127.88194948
 Q    192 191 128     2.638749703932   153.73385959   270.35260678
 Q    227 192 191     1.613505500455    49.76695029   352.04745372
 Q    228 227 192     0.867006343691    22.40703661    37.18210853
 Q     53  37  35     2.300043477850    89.27197380    44.72821265
 Q    230  53  37     1.471088032716   137.34665537   173.49113584
 Q    230  53  37     0.791580697087   162.23983731   163.85267827
 Q    151 149 126     1.939123513343   105.94661644     8.82666479
 Q    233 151 149     1.531567824159   155.88934934   148.83052494
 Q    234 233 151     0.834326075345    25.55699702   168.63842457
 Q    138 137  89     2.543010027507   162.55353823   165.82015332
 Q    236 138 137     1.613877318758    60.41749757   243.31935601
 Q    237 236 138     0.857088093489    21.71217681   306.05107180
 Q    141 140  76     2.681697223775   136.88132902    95.76474052
 Q    239 141 140     1.624592256537    55.63301404    19.42223653
 Q    240 239 141     0.878635305460    22.62218780    43.46978113
 Q     93  92  48     2.188766776064   113.13577435   199.25357016
 Q    242  93  92     1.544700618243   102.91901541   178.47635361
 Q    242  93  92     0.823953882205    95.75052856   200.76408423
 Q    176 125  24     2.447570223712    53.92084121    30.54627719
 Q    245 176 125     1.510529708414    98.52397125   282.38841212
 Q    246 245 176     0.830602191184    26.59489747   234.93815414
 Q    242  93  92     3.264368239032   104.24792586   337.63850998
 Q    248 242  93     1.578923684033   111.59780883   164.38817357
 Q    248 242  93     0.848115558164    90.09519771   172.92936421
 Q     73  71  21     3.005228776649    82.14814375   217.49284727
 Q    251  73  71     1.464445287472    40.36432943   303.46196716
 Q    252 251  73     0.821583836258    27.10757922   257.56627130
 Q    248 242  93     2.136094567195    62.28740801     0.07027255
 Q    254 248 242     1.584171707865    77.76380227   207.02707492
 Q    255 254 248     0.856387762640    23.53635979   303.12763032
 Q    168 167 142     2.484753508902   129.17659826   263.94055598
 Q    257 168 167     1.588867521224   153.57324784   283.37079738
 Q    258 257 168     0.858428797280    24.00121071    14.36533040
 Q    195 194  46     2.651546718427   161.53690868   318.99199709
 Q    260 195 194     1.532220610748    56.57242907   233.09100946
 Q    261 260 195     0.822860863087    25.88609528    41.99433563
 Q     66  65  24     2.453201989238   160.00275004   133.40806396
 Q    263  66  65     1.552320843125    86.88403709   171.09990593
 Q    263  66  65     0.850058821494    61.52346561   169.80019633
 Q    144 143 134     2.455585469903   165.97555701   297.71874750
 Q    266 144 145     1.439791651594    85.82820754   334.18245867
 Q    267 266 144     0.810555365166    29.74156915   211.69936229
 Q     34  32  29     3.522910728361   117.20789982   211.45760427
 Q    269  34  32     1.619691328618    58.46338405   285.70028183
 Q    270 269  34     0.869195029898    21.41852166   278.90309203
 Q     67  65  24     2.675331755129   121.12872153   227.07636823
 Q    272  67  65     1.624499923053   103.65635622    30.25710482
 Q    273 272  67     0.865967666833    21.41965761   119.51239898
 Q    270 269  34     2.784923697339   135.48422201   160.82008486
 Q    275 270 269     1.568024234507    88.11552967   144.38456887
 Q    276 275 270     0.844807670420    24.63591416   213.64838784
 Q    224 120 121     2.171128738698   111.02467492   336.61431929
 Q    278 224 120     1.528528704343    61.78476507   183.05558694
 Q    278 224 120     0.844866853415    55.61238871   212.10268568
 Q    102 101  95     3.036461756716   128.03301352   251.19799667
 Q    281 102 101     1.478715658942   117.84897639    50.44217749
 Q    282 281 102     0.812280739646    26.35364644   256.32043039
 Q    189 188  36     2.312876996297   116.60520175   347.97173603
 Q    284 189 188     1.620771421268   121.30191959   297.67690956
 Q    284 189 188     0.875099994286   142.79646626   288.10810163
 Q    130 128  97     1.785077029150   124.67370741   152.80782957
 Q    287 130 128     1.643502357771   145.68304793   137.80158808
 Q    288 287 130     0.884646822184    22.77094682   187.64033137
 Q    115 113 109     2.677573528402   159.99941696   103.39172758
 Q    290 115 113     1.560416611037    66.82149156   191.76089283
 Q    291 290 115     0.839880943944    25.49958767   319.72454585
 Q    269  34  32     3.894483277663    65.03495658   116.51025955
 Q    293 269  34     1.609347693943    50.58843853    14.00464145
 Q    293 269  34     0.849705831450    65.39508482   352.82861262
 Q    237 236 138     2.328218202832    89.37632215   211.46827873
 Q    296 237 236     1.531306631606    95.19637362   152.18246745
 Q    296 237 236     0.830722577038   119.61926327   147.19945340
 Q    234 233 151     2.176258256733   146.64622393   279.78222416
 Q    299 234 233     1.592827674295    91.62169958   127.98896055
 Q    299 234 233     0.861452262171    71.93338248   143.05615327
 Q    272  67  65     2.172371975514    60.30129931   248.27953026
 Q    302 272  67     1.559294712362    71.10764359   285.18972541
 Q    303 302 272     0.840238061504    24.31075440    41.33859501
 Q    136 134 122     2.292465921230    83.27610784   284.27901839
 Q    305 136 134     1.456948866639   174.21578031    12.17535657
 Q    306 305 136     0.795110055275    26.29117809   344.25347248
 Q    100  98  27     2.671684861656   170.39528848   273.23442145
 Q    308 100  98     1.549257886861    55.78553037   352.38088894
 Q    309 308 100     0.847643793111    25.34674148    11.32045500
 Q    185 160 159     1.984968513604    43.11462422    80.13810930
 Q    311 185 160     1.573054353797   116.49515457   165.44534364
 Q    311 185 160     0.852584306682   133.89151181   144.01287838
 Q    149 126 125     2.564702711817    57.47157145   316.43785730
 Q    314 149 126     1.502464641847    75.89448129   317.34014412
 Q    315 314 149     0.822313808713    24.34913231    30.29326282
 Q    210 209 211     3.824800648400    81.65947521   107.85001910
 Q    317 210 209     1.604400199451    94.98751434   202.87622292
 Q    318 317 210     0.857496355677    23.31773689   326.62704477
 Q    170  86  71     2.263095225571    93.24868739   124.82352664
 Q    320 170  86     1.559134375222    73.62425863   156.59369650
 Q    321 320 170     0.828070045346    26.00083537   324.64812319
 Q    302 272  67     2.326306084762   136.76163210   192.86533616
 Q    323 302 272     1.600031249695    77.06167366   202.05867054
 Q    324 323 302     0.848115558164    23.06858312   329.35577203
 Q    161  60  59     2.508664983612    87.06618102   296.30613614
 Q    326 161  60     1.526237203059    82.48431777   259.56783359
 Q    326 161  60     0.829276793357    82.72061231   283.66425174
 Q    222 221  59     2.054409890942   115.36815569   283.19130631
 Q    329 222 221     1.538375766840    81.20742518   160.02607314
 Q    330 329 222     0.842674314311    25.32141853    35.71600690
 Q    253 252 251     2.044920536353   109.21732770   173.11311031
 Q    332 253 252     1.468366439279   130.22970864    21.45169490
 Q    333 332 253     0.814923309275    29.48763693   168.30855108
 Q    199 198 197     2.110379112861   111.05496203   209.95430784
 Q    335 199 198     1.540973718141   123.07592783   298.03100068
 Q    335 199 198     0.815536633144   148.71911306   293.72722643
 Q    322 321 320     1.990653159141   104.47033038   234.77167158
 Q    338 322 321     1.508708056584   154.75164515   112.17442168
 Q    338 322 321     0.827103379270   164.93644817   187.84515908
 Q     35  17  15     1.926784886800   104.97389257   142.83953823
 Q    341  35  17     1.534177303965   154.46540609    64.37220561
 Q    341  35  17     0.837197706638   172.10240252   133.87567940
 Q    148 146  52     1.956041921841   124.87141739   277.18408237
 Q    344 148 146     1.602560451278   155.33596865   229.62835033
 Q    344 148 146     0.863712915268   178.40002894   212.52398563
 Q    326 161  60     2.760760764717    95.39187652   101.25856541
 Q    347 326 161     1.576356558650    65.57263136   332.43851382
 Q    348 347 326     0.856212590424    23.27033034   358.56032710
 Q    343 341 342     2.114734025829    99.68351556   229.68868907
 Q    350 343 341     1.591005971076   120.97271371    45.93894866
 Q    351 350 343     0.828311535595    24.63501995   148.27584413
 Q    178 176 125     2.125394081106    86.42806566   115.06552722
 Q    353 178 176     1.557112712683   136.55760999    21.77742005
 Q    354 353 178     0.844570896965    23.42542026   167.67516086
 Q    127 126 125     2.004918950980    95.67898433   261.73192917
 Q    356 127 126     1.487144915602   154.40407446   225.38010228
 Q    356 127 126     0.816149496110   170.94024181   327.94696608
 Q    194  46  44     2.805155967143   107.82994120    21.67148967
 Q    359 194  46     1.488690699910    62.52268358   218.49642746
 Q    359 194  46     0.829578206078    39.99077385   237.55913257
 Q    157 156 155     2.091458821015    93.79303261   191.08548030
 Q    362 157 156     1.510430402236   141.00269725   174.45564176
 Q    363 362 157     0.836361166004    26.55479225   218.77642926
 Q    277 276 275     2.216889713089    81.98608860   267.31199193
 Q    365 277 276     1.488791456182   116.47343108   175.79870176
 Q    366 365 277     0.822496200599    26.25458857   167.02458237
 Q    235 234 233     2.204835594778   112.85897015   138.94282430
 Q    368 235 234     1.564896162689   127.76560568    57.51360514
 Q    369 368 235     0.844866853415    23.37706488   172.88191405
 Q    317 210 209     2.613713832844   160.65468517    10.41991748
 Q    371 317 210     1.529509725370    78.19581269    65.16112274
 Q    371 317 210     0.840297566342    55.20497842    53.35556801
 Q     52  50  42     2.231165614651   146.49034779    92.73399113
 Q    374  52  50     1.506718288201    71.22291478   143.39279913
 Q    374  52  50     0.825287828579    51.02808214   163.72572722
 Q    184 183 182     1.963720957774   108.52930220   142.89338356
 Q    377 184 183     1.499533260718   149.45367710   229.08128068
 Q    377 184 183     0.834086326467   166.06379516   290.58330762
 Q    234 233 151     2.129976525692   102.63909868    58.88731105
 Q    380 234 233     1.637467556931   123.32233233   286.36856901
 Q    381 380 234     0.870517087713    22.48298501   165.10419089
 Q    171 170  86     2.162082329607   112.61996303   281.82825462
 Q    383 171 170     1.563777477776    65.42146677   145.08321058
 Q    383 171 170     0.839344982710    65.55055993   172.22395738
 Q    343 341 342     2.121438191416   114.12754381   157.96863698
 Q    386 343 341     1.555988431834   126.87727555    60.36461440
 Q    386 343 341     0.849588135510   149.69748836    72.47570757
 Q     78  77  29     2.650094337943   113.49063620   272.09720230
 Q    389  78  77     1.490704531421   118.02051826    54.51095602
 Q    390 389  78     0.832646383527    26.94339159   197.70801072
 Q    157 156 155     2.570330718021    99.49171570   114.84855164
 Q    392 157 156     1.487279395406   147.68690738    34.81510126
 Q    392 157 156     0.808331615118   149.80076160   346.56694969
 Q    281 102 101     2.477357463105    69.48699225   210.30076088
 Q    395 281 102     1.568056121445    64.81625670   108.17283890
 Q    395 281 102     0.852760224213    52.78199259    84.10296189
 Q    144 143 134     2.271431266845   108.41001745   237.11900083
 Q    398 144 143     1.516047492660    69.98547622   237.45450960
 Q    399 398 144     0.830602191184    26.79727061   289.21116605
 Q    174 173  74     2.835224858807   132.10597736   217.90470792
 Q    401 174 173     1.512646687102    72.02077708   147.34947018
 Q    402 401 174     0.832406150866    25.42357849   165.79886114
 Q    274 273 272     1.892828571213   111.19441068   101.08488748
 Q    404 274 273     1.583950756810   151.74837928    17.31146090
 Q    405 404 274     0.848587060943    22.06210042   211.65533488
 Q    278 224 120     2.999783325509   143.64441561     0.94790496
 Q    407 278 224     1.489362279635    46.63431900   300.63646727
 Q    407 278 224     0.816026960339    25.24557875   272.58931568
 Q     58  56  30     2.214384790410   115.26072528    77.57700765
 Q    410  58  56     1.703349641148    67.78961283    85.50506887
 Q    411 410  58     0.901165911472    22.17152501    77.25160190
 Q    217 215 167     2.018638154796   116.77083826   121.26326026
 Q    413 217 215     1.594020075156   122.68395912    15.47844942
 Q    414 413 217     0.856737999624    24.30660407   178.39934204
 Q    263  66  65     5.174987922691   104.06899505    63.06686922
 Q    416 263  66     1.491576347359    92.52159707    59.73911657
 Q    417 416 263     0.813510909577    26.55556240   359.53776107
 Q     97  95  28     2.472529069597   153.19726619   294.09178087
 Q    419  97  95     1.441214765398    90.30871366   239.36465233
 Q    420 419  97     0.808022276921    28.05467446    46.77531576
 Q    403 402 401     2.071641860940   115.05562734   218.05888402
 Q    422 403 402     1.529378958924   166.56332751   296.93282262
 Q    422 403 402     0.826377637645   166.78144536   160.84230025
 Q    187 186 185     3.220217383966    83.94478921   221.57864899
 Q    425 187 186     1.466492413891    45.91175005   204.83637798
 Q    426 425 187     0.811972905952    25.81729369   200.04873574
 Q     41  31  29     2.606664535378   148.69798231    43.65691810
 Q    428  41  31     1.526400995807   173.90175274   311.94669890
 Q    428  41  31     0.828613299435   161.47491195   113.40394240
 Q    379 377 378     1.810773315465   122.73845070   243.48005673
 Q    431 379 377     1.453753761818   128.11668926   141.81380168
 Q    432 431 379     0.818596359630    28.14740123   184.74453404
 Q    350 343 341     3.190626897649    96.99493229   163.95222431
 Q    434 350 343     1.516871781002    33.25937480   243.91243978
 Q    435 434 350     0.836540495135    26.84244685   172.10398199
 Q    354 353 178     2.748708787777   137.97206777   344.77309461
 Q    437 354 353     1.534307661455    77.50980807   116.66891333
 Q    437 354 353     0.855862138431    51.49923775   122.75243826
 Q    232 230  53     1.975272133150   122.81272720   169.82230422
 Q    440 232 230     1.559166443969   150.44706219   149.12212476
 Q    440 232 230     0.852877482409   175.42610654   127.46072811
 Q    316 315 314     2.119315927369    88.87554176   102.39168263
 Q    443 316 315     1.551676512679   130.98741113   106.12939251
 Q    443 316 315     0.834625664595   155.25341592   120.57978058
 Q    437 354 353     1.966596043930   145.49445407   296.02073105
 Q    446 437 354     1.577783255077    96.91547432   203.32454675
 Q    447 446 437     0.849293824303    23.23717918   315.11685253
 Q    213 212 122     2.425242255941   161.00265099    47.65879319
 Q    449 213 212     1.541200830521    74.58396890    16.65234083
 Q    449 213 212     0.847171765346    49.93332525     9.32142445
 Q    209 146  52     2.815297497601   106.08620366   317.83192838
 Q    452 209 146     1.561121391821   128.07373537    19.64776454
 Q    452 209 146     0.850764362206   104.55686508    18.41536514
 Q    312 311 185     2.501399608219   143.44505012    41.32899652
 Q    455 312 311     1.515354743946    56.22260442    82.92641289
 Q    456 455 312     0.830963296422    25.35578911   330.55348466
 Q    311 185 160     2.056453257431    81.93768416   344.32768167
 Q    458 311 185     1.546285872664    99.14341016   350.30142637
 Q    458 311 185     0.823043133742    78.16955658   339.63770475
 Q    146  52  50     2.183529253296    34.07864375    48.92701804
 Q    461 146  52     1.481789458729    74.87010691   143.99411216
 Q    461 146  52     0.817924201867    66.58569556   171.42872665
 Q    133 131  82     2.020099007475   103.78249114   185.31331614
 Q    464 133 131     1.552353052627   159.66146711   357.09202629
 Q    464 133 131     0.842674314311   176.22905040   148.34881581
 Q    283 282 281     2.011019641873   103.05542974   113.07613538
 Q    467 283 282     1.550902962793   144.23380672   238.42327373
 Q    468 467 283     0.842436941260    24.54215236   176.58703996
 Q    293 269  34     2.899413733843   174.23461259    38.52174948
 Q    470 293 295     1.620308612580   120.50725675   174.72651328
 Q    471 470 293     0.849764673307    20.07832034   282.24517993
 Q    200 101  95     1.998149143583    85.85978641   318.25040699
 Q    473 200 101     1.655687168519   108.80265662   309.19639160
 Q    473 200 101     0.884590300648   120.04973188   289.29393324
 Q    457 456 455     1.957575030491   124.91313218   255.09582198
 Q    476 457 456     1.511357006137   142.34404746    43.36963985
 Q    477 476 457     0.845990543682    27.94566478   157.43278034
 Q    378 377 184     3.350059700961    98.17464782   315.48517496
 Q    479 378 377     1.538115730366    43.95675451   207.51902952
 Q    479 378 377     0.845813218152    37.71492621   168.20025045
 Q    367 366 365     2.206784991792   107.52969984   239.44180826
 Q    482 367 366     1.564288975861   171.41823269   345.81386675
 Q    483 482 367     0.835404093837    23.87394195   309.85798874
 Q     65  24  23     1.877365174919   104.45503879   205.83882820
 Q    485  65  24     1.548192494492   157.38300510   240.95949197
 Q    486 485  65     0.851469318296    26.20988651   145.61718758
 Q    470 293 295     2.385225356229    83.92496457   319.35679383
 Q    488 470 293     1.596402204960    64.72802938     0.00000000
 Q    488 470 293     0.861336171306    55.40420495   333.48795034
 Q    102 101  95     2.729468812791   139.44746527   354.15786922
 Q    491 102 101     1.432689778005   124.41254944   109.77435214
 Q    491 102 101     0.821888070238    94.83291040   108.48219522
 Q    286 284 189     1.785777141751   101.01928738   276.95426419
 Q    494 286 284     1.565822467587   148.09987988   142.19313767
 Q    494 286 284     0.842140130857   171.51139220   120.80399614
 Q    412 411 410     1.966062053955    90.50772201   151.37389268
 Q    497 412 411     1.502264956657   128.89706230    41.82331386
 Q    497 412 411     0.829638475482   151.89586772    65.12462012
 Q    242  93  92     2.390439290172   103.40977743    50.40209479
 Q    500 242  93     1.530392106618    96.64137787   211.00518836
 Q    500 242  93     0.836719785830   102.79338106   187.06182207
 Q     76  74  62     2.385812230667    92.41601219    56.55676031
 Q    503  76  74     1.519835517416   114.41329008   144.86316303
 Q    504 503  76     0.830301150186    23.93543693   103.08196575
 Q    319 318 317     2.244927615760    88.10072337   276.68694270
 Q    506 319 318     1.565918260957   131.50311800   271.27190513
 Q    506 319 318     0.841783820229   126.62975688   300.68227725
 Q    491 102 101     2.692916634432    99.41988227   289.98567305
 Q    509 491 102     1.592513736204    72.58793705    30.03709495
 Q    509 491 102     0.856562899033    53.87759309    16.27118734
 Q     46  44   2     2.225960466855    80.65042917   228.27611479
 Q    512  46  44     1.487044047767   135.85845875   187.45796762
 Q    512  46  44     0.821340367935   161.85964127   188.55349805
 Q    260 195 194     2.206218484194   138.58418073   158.08434690
 Q    515 260 195     1.464581851588    79.87735517   213.76233659
 Q    515 260 195     0.790063288604    60.14511848   235.92130878
 Q    478 477 476     1.975727714033   116.66497784   243.03797449
 Q    518 478 477     1.626345596729   152.26315776   239.95688781
 Q    518 478 477     0.856679636737   165.00092569   297.98922216
 Q    378 377 184     2.182338195606   117.65867201   114.30537089
 Q    521 378 377     1.551418705572    79.83196989   290.61357231
 Q    521 378 377     0.851058164875    93.84049296   270.41044378
 Q    139 137 138     2.206626384325   106.53266260   238.24361488
 Q    524 139 137     1.508940025316   157.29355691    60.04342298
 Q    525 524 139     0.820609529557    24.57354575   174.92785514
 Q    517 515 260     2.176465023840    98.80788832   104.85258828
 Q    527 517 515     1.529509725370   165.20121360    31.23830924
 Q    527 517 515     0.840357066966   145.80909703    75.92054903
 Q    508 506 319     2.042694299204   116.28275440    20.01066331
 Q    530 508 506     1.556759454765   136.44038917    27.63834896
 Q    531 530 508     0.833006602615    26.20565283   210.98307109
 Q    352 351 350     2.211990054227   127.07617121   124.21900299
 Q    533 352 351     1.518749485597   135.03145882   170.86755283
 Q    533 352 351     0.822860863087   141.82620612   207.59196834
 Q    169 167 142     2.014224416494    96.00296883    66.85311051
 Q    536 169 167     1.603620902832   120.74786483   356.93992473
 Q    537 536 169     0.853463531734    22.89610369   200.08504844
 Q    488 470 293     2.304191832292   124.87428553   128.42926605
 Q    539 488 470     1.447549653725    73.29231496    39.75592318
 Q    540 539 488     0.793158243984    27.99403253   303.39594417
 Q    294 293 269     2.107344300298   125.74888950   100.40789248
 Q    542 294 293     1.621172415260    76.99682752   230.89319317
 Q    543 542 294     0.871607709925    22.66536958   277.21094299
 Q    395 281 102     1.891322288770   125.24246776   306.62703417
 Q    545 395 281     1.541590088188    77.41868494   182.26252651
 Q    545 395 281     0.828371897157    70.64663214   205.30247011
 Q     74  62  14     2.128966885604   105.05068202   190.05684599
 Q    548  74  62     1.499666629621   121.95779865   312.19784003
 Q    549 548  74     0.829517932296    26.38609065   161.73907452
 Q    299 234 233     1.812236187697   105.54131517   349.01247615
 Q    551 299 234     1.602342035896    79.66810890   254.24782599
 Q    552 551 299     0.859011059300    24.43945805   302.10803646
 Q    264 263  66     2.373794430864   116.33523396   204.83847847
 Q    554 264 263     1.420563268566   106.06216343   114.41940239
 Q    554 264 263     0.804300938704    79.08562210   122.55161642
 Q    429 428 430     2.850508726526   120.73397210   148.38893792
 Q    557 429 428     1.529084693534    82.47507963   352.41268640
 Q    558 557 429     0.834386001800    25.09651810   292.70745383
 Q    518 478 477     1.896760396044    81.91119373   301.06906865
 Q    560 518 478     1.513704066190   142.01023067    10.41946206
 Q    561 560 518     0.823286098510    27.02860413   209.86426394
 Q    409 407 278     2.045800576791    97.29220550   265.00476169
 Q    563 409 407     1.525680176184   141.22640905    52.43397223
 Q    564 563 409     0.842258867570    25.48321957   151.54320796
 Q    179 123 122     2.814338288124   119.21397398   128.59877127
 Q    566 179 123     1.561281524902    77.50040225   315.86126692
 Q    567 566 179     0.849058301885    24.54810680   217.24306380
 Q    441 440 232     1.998524455692   109.10541869    49.57312830
 Q    569 441 440     1.525155729754    98.33217157   256.18973393
 Q    569 441 440     0.841011296000    75.72643199   242.50266155
 Q     56  30  29     1.889841263175    99.22873843   243.49337792
 Q    572  56  30     1.452928078055   132.64059689    16.25062074
 Q    573 572  56     0.801810451416    26.50818795   177.52737529
 Q    479 378 377     2.729835159859   148.76130889    37.12341478
 Q    575 479 378     1.536945021788    63.81194472   224.41116143
 Q    576 575 479     0.847820735769    25.59352241    20.63989238
 Q    159 158 115     2.081585933849   110.77767608   121.80282831
 Q    578 159 158     1.387695932112   150.98634719    43.25472539
 Q    578 159 158     0.769740215917   157.59230707   112.86206937
 Q    574 573 572     2.044235798532   125.32311316   134.12600460
 Q    581 574 573     1.623237505727   141.87004219   279.70633380
 Q    581 574 573     0.870746805909   153.97328514   243.08094190
 Q    520 518 519     2.251599431515   141.72614396   148.96888500
 Q    584 520 518     1.457154761856   112.98176922   223.99989927
 Q    585 584 520     0.787718223732    27.42805709   211.64013053
 Q    508 506 319     2.291266025585   111.82956694   125.73042736
 Q    587 508 506     1.513208511739   130.13280735   134.12291568
 Q    588 587 508     0.824621125124    26.11879051   207.77247790
 Q    484 483 482     2.085857137965   120.05063121   249.44512773
 Q    590 484 483     1.555570634848   154.09218155   322.31717235
 Q    591 590 484     0.852877482409    25.69690732   197.10333654
 Q    301 299 234     1.986403785739    88.48304456    98.33162061
 Q    593 301 299     1.523975065413   146.49094662   152.91765340
 Q    593 301 299     0.815475321515   162.45406032   108.80169850
 Q    320 170  86     2.294362656600    85.21423573   339.10909071
 Q    596 320 170     1.379093905432   130.77093586    67.85267722
 Q    596 320 170     0.796366749683   120.82624340   103.46260611
 Q    537 536 169     1.945044986626   169.77729906   330.71673589
 Q    599 537 538     1.635665002377    84.05706157   180.29944536
 Q    600 599 537     0.894483090953    24.08508983    73.17093390
 Q    382 381 380     1.958979326078   128.11508611   178.72883959
 Q    602 382 381     1.564097183681   137.94913427   114.39449678
 Q    603 602 382     0.840476055578    24.94009040   137.96500001
 Q    454 452 209     2.040122545339    96.60690470    41.25406006
 Q    605 454 452     1.516739924971   157.75329283   247.73354970
 Q    606 605 454     0.822556988907    25.93076811   161.67492032
 Q    551 299 234     2.510557706965   120.38665999   102.53769085
 Q    608 551 299     1.653904471244    72.20311529   283.99865573
 Q    609 608 551     0.870459648691    21.36737661   345.39549463
 Q     92  48  47     1.975196192787   124.52268888   325.64326316
 Q    611  92  48     1.447135100811   132.13969327   166.67348280
 Q    611  92  48     0.809938269253   146.23876773   129.53112408
 Q    505 504 503     1.993539565697   104.46644609   174.03134065
 Q    614 505 504     1.682230661949   154.44829800   291.12059967
 Q    614 505 504     0.888369292581   154.38916005   242.77519667
 Q    275 270 269     2.021756661916    57.78949919   313.62363955
 Q    617 275 270     1.485294583576    95.71634311   281.90002007
 Q    617 275 270     0.807341315678    69.49344862   283.48295911
 Q    297 296 237     2.803676158189    90.30561183   101.26826756
 Q    620 297 296     1.434363970546    83.25539024   288.01077658
 Q    621 620 297     0.803243425121    27.51762534   177.96204913

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.063525560909     0.00000000     0.00000000
 H      1   2   0     2.031521513575   108.92843882     0.00000000
 C      1   2   3     2.792258210036   106.16484295   239.97385288
 H      4   1   2     2.114889769866   107.04048628   182.58037125
 H      4   1   2     2.160081791895   108.17387277   300.52793233
 C      4   1   2     2.929075507578   120.97137536    56.73800806
 H      7   4   1     2.037927484874   117.26685055    33.68324763
 H      7   4   1     2.027386409955   109.96885423   269.22389592
 C      7   4   1     2.964461758395   112.15599824   156.98096078
 H     10   7   4     2.140985487076   110.62997428    62.17276101
 H     10   7   4     2.073280196562   108.93539235   307.37435675
 O     10   7   4     2.700523775047   105.01800546   187.89253321
 H     13  10   7     1.873880486595   109.16883555   158.85036101
 O      1   2   3     2.651347049958   107.31569938   124.86999972
 H     15   1   2     1.821699913690   106.20252450   316.15688746
 O     15   1   2     5.641679182798   110.48675809   204.49659762
 H     17  15   1     1.827278206854   133.24509540   212.31130374
 H     17  15   1     1.770099519586    24.19029058   238.71394099
 O     13  10   7     5.281539448919   124.42969319     2.40326123
 H     20  13  10     1.761909953392   120.93069051   203.98705461
 H     20  13  10     1.790957972246    15.84104012   224.61424596
 O     12  10   7     4.299864092330   166.44810561    32.64873523
 H     23  12  10     1.850195334545   115.75132728   166.12724248
 H     23  12  10     1.838675366703   107.17090200    50.73064425
 O     16  15   1     3.349776112958   157.92091599   314.55914426
 H     26  16  15     1.797625264877   112.89066548   341.16108392
 H     26  16  15     1.796532332460   112.71358863   225.25809473
 O      6   4   1     6.091722056357   144.08854774    93.76150295
 H     29   6   4     1.821797925683   101.04166373   223.47405329
 H     29   6   4     1.829231471129    45.14678035   135.05865277
 O     29   6   4     5.409801092203   111.69499378   339.72175864
 H     32  29   6     1.780158127204    12.70788178   340.79102967
 H     32  29   6     1.863273801158   112.33554975   264.60855197
 O     17  15   1     5.384028408590   132.63378506   355.19588026
 H     35  17  15     1.809702623148   132.98846013     3.99297417
 H     35  17  15     1.828059763009    19.11929250   354.67053832
 O     23  12  10     5.017071634014    95.35516567   280.37479914
 H     38  23  12     1.797525934844    11.28033449   232.96297604
 H     38  23  12     1.876356268591   108.15522111   199.59179217
 O     31  29   6     5.751632251364   130.17590212    89.76833775
 H     41  31  29     1.841004524652    25.66156975   150.05470406
 H     41  31  29     1.819444180610   116.03223891   218.20197868
 O      2   1   3     5.765708967649   144.92325182   248.12413142
 H     44   2   1     1.738753436090    50.17866902    49.46179995
 H     44   2   1     1.795538180244   149.82591149   106.58503980
 O     32  29   6     5.462877624363   107.49018084    23.12100428
 H     47  32  29     1.858764442643   125.27978937    23.94759697
 H     47  32  29     1.703376118109    14.05054148    46.17247353
 O     42  41  31     3.347376616855   154.37085617   161.35292417
 H     50  42  41     1.801891276361    79.87237640   352.91594773
 H     50  42  41     1.790858272412   140.74687855    92.56650588
 O     37  35  17     5.127708403050   102.31144767    80.45828022
 H     53  37  35     1.802485731079    41.53157288   212.91292308
 H     53  37  35     1.834981487004   117.28833780   136.47474379
 O     30  29   6     4.584562842160   128.33235948    68.35229476
 H     56  30  29     1.879303899786   103.57020865     0.60899140
 H     56  30  29     1.860204787255   110.26845897   119.51248948
 O     18  17  15     3.501147989252   174.58246167   286.70236765
 H     59  18  17     1.726386611735   119.55565959   191.45217165
 H     59  18  17     1.864710662643   124.48079704   338.43924350
 O     14  13  10     3.347483297649   149.60286552   226.90136493
 H     62  14  13     1.867389846011    77.81401663    61.48139142
 H     62  14  13     1.845944227375    82.18122716   310.37433839
 O     24  23  12     4.516761721155   130.53486366   212.58283214
 H     65  24  23     1.780459007478   130.84775677    49.81294610
 H     65  24  23     1.880918381540    74.85627418   315.93885423
 O      3   1   2     5.737489878313   133.63892505     5.94735013
 H     68   3   1     1.925852529367    99.94358207   347.87888528
 H     68   3   1     1.898869187274    57.15003603   254.24008943
 O     21  20  13     3.915063805016   160.54997875   233.30356160
 H     71  21  20     1.892935942327    72.60850127   328.80980056
 H     71  21  20     1.783164645352    82.42225770    85.41726903
 O     62  14  13     5.082239175280    96.73966544   192.45414448
 H     74  62  14     1.873594608923    10.06634102     0.00000000
 H     74  62  14     1.773727189491   116.50391895    48.22212523
 O     29   6   4     5.639969880359   113.95696016    68.44047243
 H     77  29   6     1.832254915681   111.83934074   304.75765241
 H     77  29   6     1.907032368543    10.97399943     7.06914699
 O     16  15   1     5.745171486197    93.33315198   176.01823803
 H     80  16  15     1.766565476348    85.92224957   165.00756954
 H     80  16  15     1.891614916136    71.03157943   265.14923648
 O     51  50  42     5.673869280963   121.06268490   203.71413684
 H     83  51  50     1.757038864832   157.61504501    15.58795996
 H     83  51  50     1.861739926602    66.50013406   103.18113355
 O     71  21  20     4.993491803688    71.60799180   215.16730254
 H     86  71  21     1.892275544510   110.78806004    44.87188469
 H     86  71  21     1.909371654976     3.33174949   111.30557017
 O     54  53  37     4.983505561738   105.27522220   151.34268692
 H     89  54  53     1.805158354790    45.18631430   189.10091069
 H     89  54  53     1.848554020229    58.95190148   339.27083135
 O     48  47  32     5.431278052738    96.99128320   195.59343193
 H     92  48  47     1.779656547039    50.83318559    58.25206806
 H     92  48  47     1.742343892154    70.88197017   201.84254506
 O     28  26  16     4.035085269021   162.49825755    38.69310823
 H     95  28  26     1.764036825033   104.54243418    22.64530772
 H     95  28  26     1.738342626058   146.82717494   213.22019372
 O     27  26  16     3.053881626975   174.12214999   356.70334922
 H     98  27  26     1.873785198884    99.17842766    92.36537216
 H     98  27  26     1.805553962587   126.16633852   210.03124580
 O     95  28  26     5.376694279116    74.93762838   116.40970850
 H    101  95  28     1.793249538556   120.46216660   230.15269703
 H    101  95  28     1.788164275658     9.58808837   233.70684891
 O     43  41  31     3.407800306459   150.22206921    85.89864556
 H    104  43  41     1.843137000465   107.17571029   333.07880464
 H    104  43  41     1.876832006098   114.89696931    82.07290064
 O     70  68   3     3.202848875666   167.01118685   307.92298987
 H    107  70  68     1.807135527732   116.81258197   357.38385713
 H    107  70  68     1.824931530107   137.59610950   215.66556588
 O     25  23  12     3.627880462823   167.89570715    40.93525188
 H    110  25  23     1.908529842169   125.15511679   265.10772178
 H    110  25  23     1.816301109067   127.68474560    73.07435555
 O    109 107  70     3.430828892423   171.10913438    96.97789076
 H    113 109 107     1.817873324128    99.03619001   197.34722412
 H    113 109 107     1.823267473333   147.79698141     5.08658701
 Q     61  59  18     4.313297313426   148.83325893    58.69691248
 Q    116  61  59     2.793281155790    80.45775291    99.20606869
 Q    116  61  59     1.562541854038    59.61206315   117.42350658
 Q    117 116  61     4.288679233487   131.15374666   191.12933171
 Q    119 117 116     3.089341021660    62.76010460   162.58947631
 Q    120 119 117     1.645906985138    22.77117145   293.96872930
 Q     69  68   3    10.373030190526   117.06010777   143.81319903
 Q    122  69  68     2.695030393381   101.03933890    27.50131025
 Q    123 122  69     1.487611809076    27.49207582   111.69945232
 Q     24  23  12     7.261320312174   148.00059697    84.41050398
 Q    125  24  23     3.029461452692   112.93011516   298.50793117
 Q    126 125  24     1.663066365188    24.69593985    95.86708544
 Q     97  95  28    11.166890449676   121.65663697    10.73567472
 Q    128  97  95     2.691450365694    41.29339547   284.83845975
 Q    128  97  95     1.486050641863    54.61953206   317.87919597
 Q     82  80  16     5.895127811166   108.08176467   233.87741772
 Q    131  82  80     2.566760129516    68.55006531    85.78188369
 Q    131  82  80     1.474834094728    73.20970244    52.72967993
 Q    122  69  68     5.158398549981    62.01377720   219.14361462
 Q    134 122  69     2.861921446460    75.26340123   302.64890408
 Q    134 122  69     1.564369121850    49.56921010   309.47903193
 Q     89  54  53     3.736261453514   159.73830738   253.25646351
 Q    137  89  54     3.264689906379   155.81059451   185.47682753
 Q    137  89  54     1.716012845105   173.04925042   218.02442374
 Q     76  74  62     3.732914705024   153.31959800   242.33531193
 Q    140  76  74     2.885160687295    89.24196743   267.58240206
 Q    140  76  74     1.537428968000    78.67116266   243.60968587
 Q    134 122  69     5.135189515610   149.34556461   289.21846556
 Q    143 134 122     2.947791058881    97.72241040   323.94359962
 Q    144 143 134     1.598802122736    24.13383710   101.40095648
 Q     52  50  42     8.169847992140   156.18998885   334.09117635
 Q    146  52  50     2.936624683778   123.05805206   268.70790515
 Q    146  52  50     1.604932735164   130.51004172   239.20501849
 Q    126 125  24    10.201686140172   148.21562204   224.45815312
 Q    149 126 125     2.845277497960   140.33645445   114.39220918
 Q    149 126 125     1.564254980146   122.10508673   138.82983526
 Q    127 126 125     6.414054538843   115.19088729   130.43218918
 Q    152 127 126     2.910669042810    19.48820095   325.26784030
 Q    152 127 126     1.562199003380    42.10930678   311.87601192
 Q    112 110  25     6.815836388382   151.98714840   295.55930341
 Q    155 112 110     2.869273937962   126.83947248   153.08160259
 Q    156 155 112     1.525653983230    23.20045940    87.34164791
 Q    115 113 109     9.515441941570   138.42123651   257.62423545
 Q    158 115 113     2.791746596599    56.08882439   289.04248388
 Q    159 158 115     1.537196675339    27.09972588    87.03452804
 Q     60  59  18     5.268880443194   117.60772267   144.91938923
 Q    161  60  59     3.026513071018   129.06300957    72.12601170
 Q    162 161  60     1.612923045716    22.47962897    83.54860895
 Q    145 144 143     3.695610580372   104.89490163   166.68969960
 Q    164 145 144     2.869585068176   168.75945483   225.27946525
 Q    164 145 144     1.564825605408   160.29807342   329.58615326
 Q    142 140  76     6.431901584395   121.05346846   234.04015776
 Q    167 142 140     2.916123583464   107.84587769   135.23058939
 Q    167 142 140     1.606711793751   127.50551709   153.53958964
 Q     86  71  21     8.198428246407   102.77366801   243.95813717
 Q    170  86  71     2.823544280277    35.63404158   276.06452183
 Q    171 170  86     1.547384564176    26.90952589   102.19299724
 Q     74  62  14     3.363765600156   109.94492967   298.43770054
 Q    173  74  62     2.804126908314   131.76380299   270.23790014
 Q    174 173  74     1.545075033689    26.12467340   184.91993322
 Q    125  24  23     5.901182356715   129.73548295   198.50248258
 Q    176 125  24     3.054758515639    97.23683437   252.38726050
 Q    176 125  24     1.631196011551    97.72002302   277.47509188
 Q    123 122  69     6.836631138920   143.46074041   274.02920118
 Q    179 123 122     2.775839810051    53.07248955    59.65787987
 Q    180 179 123     1.553143365487    27.47644741   276.27837325
 Q    147 146  52     4.502230376745   154.73850857    65.67479087
 Q    182 147 146     3.045802406016    90.58639609   201.41626116
 Q    183 182 147     1.574948142831    23.17471921    30.56284824
 Q    160 159 158     8.753757301791   118.60736947   213.03490922
 Q    185 160 159     3.017295603219   110.64116049   145.72635342
 Q    186 185 160     1.636659937924    22.92889156   185.50587176
 Q     36  35  17     9.597688164100   111.96172135   156.41195856
 Q    188  36  35     2.899174945371    65.15810072   197.24332914
 Q    188  36  35     1.569951899651    80.07167543   177.12229828
 Q    128  97  95     6.153982447146   103.09501182    86.58347535
 Q    191 128  97     3.005377572535   151.67167311   340.46546750
 Q    192 191 128     1.576081443793    23.86603519    95.60758668
 Q     46  44   2     4.629057647057   150.47241777   146.61325173
 Q    194  46  44     2.986365246319    66.49369816   171.35537530
 Q    195 194  46     1.626592129479    24.38695003    68.93549857
 Q    112 110  25     4.667661804194   116.49743768   171.39345660
 Q    197 112 110     2.912018306856    78.10095150   168.20548344
 Q    198 197 112     1.590179558488    24.02200276   316.99192563
 Q    101  95  28     7.997137025191    86.56182080   123.19474836
 Q    200 101  95     2.878965359796   176.45577438   311.67272140
 Q    200 101  95     1.591975104080   152.24381300    20.55937157
 Q    158 115 113     6.479143143167    46.89017559   108.55498036
 Q    203 158 115     3.093210966404   128.81185048    84.45518751
 Q    204 203 158     1.634148800821    23.00571833    50.12276099
 Q    133 131  82     3.681863566144    87.92338400   274.50369837
 Q    206 133 131     2.967832791822   153.97722097    56.11826820
 Q    207 206 133     1.577213930426    22.62642189   195.16300831
 Q    146  52  50     9.006621901031    86.92647723    28.89468444
 Q    209 146  52     2.968735097226     7.88992707   285.82728503
 Q    210 209 146     1.617786585676    24.23368249   274.60593812
 Q    122  69  68     5.243300481627   110.98910416   259.73077561
 Q    212 122  69     2.943183995926   125.06067143    51.24813276
 Q    213 212 122     1.593320435394    23.78947787   251.11717886
 Q    167 142 140     4.324212046876    59.57950113   318.33057158
 Q    215 167 142     2.988755868897    60.68766129    20.58576138
 Q    215 167 142     1.619661769338    48.55323790    47.77044775
 Q     86  71  21     5.959742051693   100.49662326   162.04578288
 Q    218  86  71     2.950576049720   137.54982844   351.31043977
 Q    219 218  86     1.590740884200    22.18972548   294.81387926
 Q     59  18  17     4.422322547316   110.21939169    95.12655188
 Q    221  59  18     2.816199202879   136.06843560   302.77623545
 Q    221  59  18     1.558422667995   142.76887141   343.22441544
 Q    120 119 117     4.697290544351   172.68837913   159.88727308
 Q    224 120 121     2.907538795266    74.14763457   130.00936878
 Q    224 120 121     1.593992675253    48.70453128   127.88194948
 Q    192 191 128     4.986514276397   153.73385959   270.35260678
 Q    227 192 191     3.049083511436    49.76695029   352.04745372
 Q    228 227 192     1.638404545948    22.40703661    37.18210853
 Q     53  37  35     4.346452269248    89.27197380    44.72821265
 Q    230  53  37     2.779953500722   137.34665537   173.49113584
 Q    230  53  37     1.495870730392   162.23983731   163.85267827
 Q    151 149 126     3.664412380066   105.94661644     8.82666479
 Q    233 151 149     2.894243743187   155.88934934   148.83052494
 Q    234 233 151     1.576647788791    25.55699702   168.63842457
 Q    138 137  89     4.805592507803   162.55353823   165.82015332
 Q    236 138 137     3.049786146199    60.41749757   243.31935601
 Q    237 236 138     1.619661769338    21.71217681   306.05107180
 Q    141 140  76     5.067673327031   136.88132902    95.76474052
 Q    239 141 140     3.070034444144    55.63301404    19.42223653
 Q    240 239 141     1.660380098913    22.62218780    43.46978113
 Q     93  92  48     4.136169777786   113.13577435   199.25357016
 Q    242  93  92     2.919061127378   102.91901541   178.47635361
 Q    242  93  92     1.557047184348    95.75052856   200.76408423
 Q    176 125  24     4.625237416355    53.92084121    30.54627719
 Q    245 176 125     2.854487466054    98.52397125   282.38841212
 Q    246 245 176     1.569610667573    26.59489747   234.93815414
 Q    242  93  92     6.168761972041   104.24792586   337.63850998
 Q    248 242  93     2.983733349184   111.59780883   164.38817357
 Q    248 242  93     1.602706134848    90.09519771   172.92936421
 Q     73  71  21     5.679059357646    82.14814375   217.49284727
 Q    251  73  71     2.767400531434    40.36432943   303.46196716
 Q    252 251  73     1.552568446584    27.10757922   257.56627130
 Q    248 242  93     4.036633728156    62.28740801     0.07027255
 Q    254 248 242     2.993650676971    77.76380227   207.02707492
 Q    255 254 248     1.618338335832    23.53635979   303.12763032
 Q    168 167 142     4.695503642124   129.17659826   263.94055598
 Q    257 168 167     3.002524478195   153.57324784   283.37079738
 Q    258 257 168     1.622195332331    24.00121071    14.36533040
 Q    195 194  46     5.010697129124   161.53690868   318.99199709
 Q    260 195 194     2.895477331063    56.57242907   233.09100946
 Q    261 260 195     1.554981677556    25.88609528    41.99433563
 Q     66  65  24     4.635879910850   160.00275004   133.40806396
 Q    263  66  65     2.933461265484    86.88403709   171.09990593
 Q    263  66  65     1.606378370348    61.52346561   169.80019633
 Q    144 143 134     4.640384036553   165.97555701   297.71874750
 Q    266 144 145     2.720811911419    85.82820754   334.18245867
 Q    267 266 144     1.531727656545    29.74156915   211.69936229
 Q     34  32  29     6.657336470855   117.20789982   211.45760427
 Q    269  34  32     3.060773032575    58.46338405   285.70028183
 Q    270 269  34     1.642540563473    21.41852166   278.90309203
 Q     67  65  24     5.055644334576   121.12872153   227.07636823
 Q    272  67  65     3.069859959147   103.65635622    30.25710482
 Q    273 272  67     1.636441731145    21.41965761   119.51239898
 Q    270 269  34     5.262743091838   135.48422201   160.82008486
 Q    275 270 269     2.963136374569    88.11552967   144.38456887
 Q    276 275 270     1.596455132929    24.63591416   213.64838784
 Q    224 120 121     4.102838717625   111.02467492   336.61431929
 Q    278 224 120     2.888500639045    61.78476507   183.05558694
 Q    278 224 120     1.596566972583    55.61238871   212.10268568
 Q    102 101  95     5.738081136319   128.03301352   251.19799667
 Q    281 102 101     2.794367625341   117.84897639    50.44217749
 Q    282 281 102     1.534988141790    26.35364644   256.32043039
 Q    189 188  36     4.370704104448   116.60520175   347.97173603
 Q    284 189 188     3.062814111883   121.30191959   297.67690956
 Q    284 189 188     1.653699328997   142.79646626   288.10810163
 Q    130 128  97     3.373306713048   124.67370741   152.80782957
 Q    287 130 128     3.105769356642   145.68304793   137.80158808
 Q    288 287 130     1.671740219171    22.77094682   187.64033137
 Q    115 113 109     5.059880672117   159.99941696   103.39172758
 Q    290 115 113     2.948760049681    66.82149156   191.76089283
 Q    291 290 115     1.587144969153    25.49958767   319.72454585
 Q    269  34  32     7.359506827920    65.03495658   116.51025955
 Q    293 269  34     3.041226395810    50.58843853    14.00464145
 Q    293 269  34     1.605711315836    65.39508482   352.82861262
 Q    237 236 138     4.399694783364    89.37632215   211.46827873
 Q    296 237 236     2.893750160792    95.19637362   152.18246745
 Q    296 237 236     1.569838163866   119.61926327   147.19945340
 Q    234 233 151     4.112532101911   146.64622393   279.78222416
 Q    299 234 233     3.010008082948    91.62169958   127.98896055
 Q    299 234 233     1.627908852951    71.93338248   143.05615327
 Q    272  67  65     4.105188094728    60.30129931   248.27953026
 Q    302 272  67     2.946639968436    71.10764359   285.18972541
 Q    303 302 272     1.587819823539    24.31075440    41.33859501
 Q    136 134 122     4.332132762472    83.27610784   284.27901839
 Q    305 136 134     2.753234349074   174.21578031    12.17535657
 Q    306 305 136     1.502540250797    26.29117809   344.25347248
 Q    100  98  27     5.048752704672   170.39528848   273.23442145
 Q    308 100  98     2.927673116984    55.78553037   352.38088894
 Q    309 308 100     1.601814628098    25.34674148    11.32045500
 Q    185 160 159     3.751046875169    43.11462422    80.13810930
 Q    311 185 160     2.972641922449   116.49515457   165.44534364
 Q    311 185 160     1.611150845708   133.89151181   144.01287838
 Q    149 126 125     4.846585740259    57.47157145   316.43785730
 Q    314 149 126     2.839246698991    75.89448129   317.34014412
 Q    315 314 149     1.553947894609    24.34913231    30.29326282
 Q    210 209 211     7.227825742320    81.65947521   107.85001910
 Q    317 210 209     3.031876986172    94.98751434   202.87622292
 Q    318 317 210     1.620433273066    23.31773689   326.62704477
 Q    170  86  71     4.276630191313    93.24868739   124.82352664
 Q    320 170  86     2.946336975153    73.62425863   156.59369650
 Q    321 320 170     1.564825605408    26.00083537   324.64812319
 Q    302 272  67     4.396081403874   136.76163210   192.86533616
 Q    323 302 272     3.023620867639    77.06167366   202.05867054
 Q    324 323 302     1.602706134848    23.06858312   329.35577203
 Q    161  60  59     4.740689780784    87.06618102   296.30613614
 Q    326 161  60     2.884170329183    82.48431777   259.56783359
 Q    326 161  60     1.567106028661    82.72061231   283.66425174
 Q    222 221  59     3.882272060699   115.36815569   283.19130631
 Q    329 222 221     2.907108890388    81.20742518   160.02607314
 Q    330 329 222     1.592423674138    25.32141853    35.71600690
 Q    253 252 251     3.864339779339   109.21732770   173.11311031
 Q    332 253 252     2.774810434478   130.22970864    21.45169490
 Q    333 332 253     1.539981874679    29.48763693   168.30855108
 Q    199 198 197     3.988038562055   111.05496203   209.95430784
 Q    335 199 198     2.912018306856   123.07592783   298.03100068
 Q    335 199 198     1.541140888823   148.71911306   293.72722643
 Q    322 321 320     3.761789298403   104.47033038   234.77167158
 Q    338 322 321     2.851045042983   154.75164515   112.17442168
 Q    338 322 321     1.562998871261   164.93644817   187.84515908
 Q     35  17  15     3.641095755030   104.97389257   142.83953823
 Q    341  35  17     2.899174945371   154.46540609    64.37220561
 Q    341  35  17     1.582074385493   172.10240252   133.87567940
 Q    148 146  52     3.696383538749   124.87141739   277.18408237
 Q    344 148 146     3.028400365968   155.33596865   229.62835033
 Q    344 148 146     1.632180868186   178.40002894   212.52398563
 Q    326 161  60     5.217081766590    95.39187652   101.25856541
 Q    347 326 161     2.978882185260    65.57263136   332.43851382
 Q    348 347 326     1.618007308316    23.27033034   358.56032710
 Q    343 341 342     3.996268154902    99.68351556   229.68868907
 Q    350 343 341     3.006565562767   120.97271371    45.93894866
 Q    351 350 343     1.565281955843    24.63501995   148.27584413
 Q    178 176 125     4.016412739947    86.42806566   115.06552722
 Q    353 178 176     2.942516586619   136.55760999    21.77742005
 Q    354 353 178     1.596007695944    23.42542026   167.67516086
 Q    127 126 125     3.788747738061    95.67898433   261.73192917
 Q    356 127 126     2.810296611941   154.40407446   225.38010228
 Q    356 127 126     1.542299031985   170.94024181   327.94696608
 Q    194  46  44     5.300976540836   107.82994120    21.67148967
 Q    359 194  46     2.813217720946    62.52268358   218.49642746
 Q    359 194  46     1.567675616158    39.99077385   237.55913257
 Q    157 156 155     3.952284392092    93.79303261   191.08548030
 Q    362 157 156     2.854299804575   141.00269725   174.45564176
 Q    363 362 157     1.580493552795    26.55479225   218.77642926
 Q    277 276 275     4.189314426846    81.98608860   267.31199193
 Q    365 277 276     2.813408122705   116.47343108   175.79870176
 Q    366 365 277     1.554292565323    26.25458857   167.02458237
 Q    235 234 233     4.166535444452   112.85897015   138.94282430
 Q    368 235 234     2.957225175507   127.76560568    57.51360514
 Q    369 368 235     1.596566972583    23.37706488   172.88191405
 Q    317 210 209     4.939203336517   160.65468517    10.41991748
 Q    371 317 210     2.890354500118    78.19581269    65.16112274
 Q    371 317 210     1.587932271387    55.20497842    53.35556801
 Q     52  50  42     4.216291971112   146.49034779    92.73399113
 Q    374  52  50     2.847284925671    71.22291478   143.39279913
 Q    374  52  50     1.559567977672    51.02808214   163.72572722
 Q    184 183 182     3.710894813634   108.52930220   142.89338356
 Q    377 184 183     2.833707191463   149.45367710   229.08128068
 Q    377 184 183     1.576194729072   166.06379516   290.58330762
 Q    234 233 151     4.025072305239   102.63909868    58.88731105
 Q    380 234 233     3.094365235780   123.32233233   286.36856901
 Q    381 380 234     1.645038890676    22.48298501   165.10419089
 Q    171 170  86     4.085743481948   112.61996303   281.82825462
 Q    383 171 170     2.955111167391    65.42146677   145.08321058
 Q    383 171 170     1.586132149202    65.55055993   172.22395738
 Q    343 341 342     4.008937191818   114.12754381   157.96863698
 Q    386 343 341     2.940392003715   126.87727555    60.36461440
 Q    386 343 341     1.605488902743   149.69748836    72.47570757
 Q     78  77  29     5.007952527768   113.49063620   272.09720230
 Q    389  78  77     2.817023310982   118.02051826    54.51095602
 Q    390 389  78     1.573473631265    26.94339159   197.70801072
 Q    157 156 155     4.857221130664    99.49171570   114.84855164
 Q    392 157 156     2.810550741942   147.68690738    34.81510126
 Q    392 157 156     1.527525377964   149.80076160   346.56694969
 Q    281 102 101     4.681527141094    69.48699225   210.30076088
 Q    395 281 102     2.963196632149    64.81625670   108.17283890
 Q    395 281 102     1.611483281664    52.78199259    84.10296189
 Q    144 143 134     4.292383026362   108.41001745   237.11900083
 Q    398 144 143     2.864914567145    69.98547622   237.45450960
 Q    399 398 144     1.569610667573    26.79727061   289.21116605
 Q    174 173  74     5.357798511232   132.10597736   217.90470792
 Q    401 174 173     2.858487976006    72.02077708   147.34947018
 Q    402 401 174     1.573019657329    25.42357849   165.79886114
 Q    274 273 272     3.576927618054   111.19441068   101.08488748
 Q    404 274 273     2.993233139989   151.74837928    17.31146090
 Q    405 404 274     1.603597145972    22.06210042   211.65533488
 Q    278 224 120     5.668768946315   143.64441561     0.94790496
 Q    407 278 224     2.814486822703    46.63431900   300.63646727
 Q    407 278 224     1.542067472937    25.24557875   272.58931568
 Q     58  56  30     4.184580808996   115.26072528    77.57700765
 Q    410  58  56     3.218864332083    67.78961283    85.50506887
 Q    411 410  58     1.702956773908    22.17152501    77.25160190
 Q    217 215 167     3.814673276049   116.77083826   121.26326026
 Q    413 217 215     3.012261394017   122.68395912    15.47844942
 Q    414 413 217     1.619000187813    24.30660407   178.39934204
 Q    263  66  65     9.779309920236   104.06899505    63.06686922
 Q    416 263  66     2.818670804343    92.52159707    59.73911657
 Q    417 416 263     1.537312826057    26.55556240   359.53776107
 Q     97  95  28     4.672402799697   153.19726619   294.09178087
 Q    419  97  95     2.723501206765    90.30871366   239.36465233
 Q    420 419  97     1.526940813487    28.05467446    46.77531576
 Q    403 402 401     3.914835764744   115.05562734   218.05888402
 Q    422 403 402     2.890107387348   166.56332751   296.93282262
 Q    422 403 402     1.561627418346   166.78144536   160.84230025
 Q    187 186 185     6.085328947389    83.94478921   221.57864899
 Q    425 187 186     2.771269039727    45.91175005   204.83637798
 Q    426 425 187     1.534406420413    25.81729369   200.04873574
 Q     41  31  29     4.925882094870   148.69798231    43.65691810
 Q    428  41  31     2.884479852620   173.90175274   311.94669890
 Q    428  41  31     1.565852206856   161.47491195   113.40394240
 Q    379 377 378     3.421865656841   122.73845070   243.48005673
 Q    431 379 377     2.747196475994   128.11668926   141.81380168
 Q    432 431 379     1.546922933926    28.14740123   184.74453404
 Q    350 343 341     6.029411032079    96.99493229   163.95222431
 Q    434 350 343     2.866472246367    33.25937480   243.91243978
 Q    435 434 350     1.580832435739    26.84244685   172.10398199
 Q    354 353 178     5.194306830800   137.97206777   344.77309461
 Q    437 354 353     2.899421285327    77.50980807   116.66891333
 Q    437 354 353     1.617345050027    51.49923775   122.75243826
 Q    232 230  53     3.732723371620   122.81272720   169.82230422
 Q    440 232 230     2.946397576302   150.44706219   149.12212476
 Q    440 232 230     1.611704867541   175.42610654   127.46072811
 Q    316 315 314     4.004926693985    88.87554176   102.39168263
 Q    443 316 315     2.932243657401   130.98741113   106.12939251
 Q    443 316 315     1.577213930426   155.25341592   120.57978058
 Q    437 354 353     3.716327939080   145.49445407   296.02073105
 Q    446 437 354     2.981578250782    96.91547432   203.32454675
 Q    447 446 437     1.604932735164    23.23717918   315.11685253
 Q    213 212 122     4.583043672141   161.00265099    47.65879319
 Q    449 213 212     2.912447487058    74.58396890    16.65234083
 Q    449 213 212     1.600922624895    49.93332525     9.32142445
 Q    209 146  52     5.320141255980   106.08620366   317.83192838
 Q    452 209 146     2.950091892347   128.07373537    19.64776454
 Q    452 209 146     1.607711649070   104.55686508    18.41536514
 Q    312 311 185     4.726960211033   143.44505012    41.32899652
 Q    455 312 311     2.863605461797    56.22260442    82.92641289
 Q    456 455 312     1.570293057577    25.35578911   330.55348466
 Q    311 185 160     3.886133463756    81.93768416   344.32768167
 Q    458 311 185     2.922056824086    99.14341016   350.30142637
 Q    458 311 185     1.555326119177    78.16955658   339.63770475
 Q    146  52  50     4.126272294135    34.07864375    48.92701804
 Q    461 146  52     2.800176265129    74.87010691   143.99411216
 Q    461 146  52     1.545652739835    66.58569556   171.42872665
 Q    133 131  82     3.817433887533   103.78249114   185.31331614
 Q    464 133 131     2.933522132621   159.66146711   357.09202629
 Q    464 133 131     1.592423674138   176.22905040   148.34881581
 Q    283 282 281     3.800276373077   103.05542974   113.07613538
 Q    467 283 282     2.930781859966   144.23380672   238.42327373
 Q    468 467 283     1.591975104080    24.54215236   176.58703996
 Q    293 269  34     5.479097905894   174.23461259    38.52174948
 Q    470 293 295     3.061939530210   120.50725675   174.72651328
 Q    471 470 293     1.605822510831    20.07832034   282.24517993
 Q    200 101  95     3.775954656100    85.85978641   318.25040699
 Q    473 200 101     3.128795311949   108.80265662   309.19639160
 Q    473 200 101     1.671633408947   120.04973188   289.29393324
 Q    457 456 455     3.699280694230   124.91313218   255.09582198
 Q    476 457 456     2.856050832182   142.34404746    43.36963985
 Q    477 476 457     1.598690439447    27.94566478   157.43278034
 Q    378 377 184     6.330695367102    98.17464782   315.48517496
 Q    479 378 377     2.906617492668    43.95675451   207.51902952
 Q    479 378 377     1.598355342757    37.71492621   168.20025045
 Q    367 366 365     4.170219270935   107.52969984   239.44180826
 Q    482 367 366     2.956077758689   171.41823269   345.81386675
 Q    483 482 367     1.578684948509    23.87394195   309.85798874
 Q     65  24  23     3.547706033959   104.45503879   205.83882820
 Q    485  65  24     2.925659817181   157.38300510   240.95949197
 Q    486 485  65     1.609043823017    26.20988651   145.61718758
 Q    470 293 295     4.507422690958    83.92496457   319.35679383
 Q    488 470 293     3.016762966962    64.72802938     0.00000000
 Q    488 470 293     1.627689473009    55.40420495   333.48795034
 Q    102 101  95     5.157948547255   139.44746527   354.15786922
 Q    491 102 101     2.707391315298   124.41254944   109.77435214
 Q    491 102 101     1.553143365487    94.83291040   108.48219522
 Q    286 284 189     3.374629734126   101.01928738   276.95426419
 Q    494 286 284     2.958975638080   148.09987988   142.19313767
 Q    494 286 284     1.591414213705   171.51139220   120.80399614
 Q    412 411 410     3.715318844269    90.50772201   151.37389268
 Q    497 412 411     2.838869348669   128.89706230    41.82331386
 Q    497 412 411     1.567789508825   151.89586772    65.12462012
 Q    242  93  92     4.517275598191   103.40977743    50.40209479
 Q    500 242  93     2.892021959024    96.64137787   211.00518836
 Q    500 242  93     1.581171246053   102.79338106   187.06182207
 Q     76  74  62     4.508531722920    92.41601219    56.55676031
 Q    503  76  74     2.872072896523   114.41329008   144.86316303
 Q    504 503  76     1.569041782531    23.93543693   103.08196575
 Q    319 318 317     4.242298384262    88.10072337   276.68694270
 Q    506 319 318     2.959156661316   131.50311800   271.27190513
 Q    506 319 318     1.590740884200   126.62975688   300.68227725
 Q    491 102 101     5.088874940557    99.41988227   289.98567305
 Q    509 491 102     3.009414825934    72.58793705    30.03709495
 Q    509 491 102     1.618669295650    53.87759309    16.27118734
 Q     46  44   2     4.206455667291    80.65042917   228.27611479
 Q    512  46  44     2.810105999358   135.85845875   187.45796762
 Q    512  46  44     1.552108358132   161.85964127   188.55349805
 Q    260 195 194     4.169148726722   138.58418073   158.08434690
 Q    515 260 195     2.767658600212    79.87735517   213.76233659
 Q    515 260 195     1.493003243927    60.14511848   235.92130878
 Q    478 477 476     3.733584294722   116.66497784   243.03797449
 Q    518 478 477     3.073347776927   152.26315776   239.95688781
 Q    518 478 477     1.618889897940   165.00092569   297.98922216
 Q    378 377 184     4.124021521291   117.65867201   114.30537089
 Q    521 378 377     2.931756472574    79.83196989   290.61357231
 Q    521 378 377     1.608266855651    93.84049296   270.41044378
 Q    139 137 138     4.169919546259   106.53266260   238.24361488
 Q    524 139 137     2.851483400359   157.29355691    60.04342298
 Q    525 524 139     1.550727273749    24.57354575   174.92785514
 Q    517 515 260     4.112922835116    98.80788832   104.85258828
 Q    527 517 515     2.890354500118   165.20121360    31.23830924
 Q    527 517 515     1.588044711271   145.80909703    75.92054903
 Q    508 506 319     3.860132800818   116.28275440    20.01066331
 Q    530 508 506     2.941849025898   136.44038917    27.63834896
 Q    531 530 508     1.574154346690    26.20565283   210.98307109
 Q    352 351 350     4.180055413447   127.07617121   124.21900299
 Q    533 352 351     2.870020593811   135.03145882   170.86755283
 Q    533 352 351     1.554981677556   141.82620612   207.59196834
 Q    169 167 142     3.806332519431    96.00296883    66.85311051
 Q    536 169 167     3.030404328984   120.74786483   356.93992473
 Q    537 536 169     1.612812340267    22.89610369   200.08504844
 Q    488 470 293     4.354291523050   124.87428553   128.42926605
 Q    539 488 470     2.735472410793    73.29231496    39.75592318
 Q    540 539 488     1.498851861992    27.99403253   303.39594417
 Q    294 293 269     3.982303597444   125.74888950   100.40789248
 Q    542 294 293     3.063571880709    76.99682752   230.89319317
 Q    543 542 294     1.647099867972    22.66536958   277.21094299
 Q    395 281 102     3.574081156757   125.24246776   306.62703417
 Q    545 395 281     2.913183077443    77.41868494   182.26252651
 Q    545 395 281     1.565396022664    70.64663214   205.30247011
 Q     74  62  14     4.023164361980   105.05068202   190.05684599
 Q    548  74  62     2.833959222165   121.95779865   312.19784003
 Q    549 548  74     1.567561715215    26.38609065   161.73907452
 Q    299 234 233     3.424630084730   105.54131517   349.01247615
 Q    551 299 234     3.027987620714    79.66810890   254.24782599
 Q    552 551 299     1.623295648087    24.43945805   302.10803646
 Q    264 263  66     4.485821372560   116.33523396   204.83847847
 Q    554 264 263     2.684475533498   106.06216343   114.41940239
 Q    554 264 263     1.519908503406    79.08562210   122.55161642
 Q    429 428 430     5.386680835486   120.73397210   148.38893792
 Q    557 429 428     2.889551306350    82.47507963   352.41268640
 Q    558 557 429     1.576761033380    25.09651810   292.70745383
 Q    518 478 477     3.584357690191    81.91119373   301.06906865
 Q    560 518 478     2.860486132902   142.01023067    10.41946206
 Q    561 560 518     1.555785256049    27.02860413   209.86426394
 Q    409 407 278     3.866002814754    97.29220550   265.00476169
 Q    563 409 407     2.883117700940   141.22640905    52.43397223
 Q    564 563 409     1.591638593574    25.48321957   151.54320796
 Q    179 123 122     5.318328612763   119.21397398   128.59877127
 Q    566 179 123     2.950394500016    77.50040225   315.86126692
 Q    567 566 179     1.604487662295    24.54810680   217.24306380
 Q    441 440 232     3.776663893202   109.10541869    49.57312830
 Q    569 441 440     2.882126640815    98.33217157   256.18973393
 Q    569 441 440     1.589281024975    75.72643199   242.50266155
 Q     56  30  29     3.571282423985    99.22873843   243.49337792
 Q    572  56  30     2.745636159808   132.64059689    16.25062074
 Q    573 572  56     1.515202164492    26.50818795   177.52737529
 Q    479 378 377     5.158640842882   148.76130889    37.12341478
 Q    575 479 378     2.904405174074    63.81194472   224.41116143
 Q    576 575 479     1.602149001263    25.59352241    20.63989238
 Q    159 158 115     3.933627339198   110.77767608   121.80282831
 Q    578 159 158     2.622365268848   150.98634719    43.25472539
 Q    578 159 158     1.454598202349   157.59230707   112.86206937
 Q    574 573 572     3.863045812383   125.32311316   134.12600460
 Q    581 574 573     3.067474336134   141.87004219   279.70633380
 Q    581 574 573     1.645472995154   153.97328514   243.08094190
 Q    520 518 519     4.254906288857   141.72614396   148.96888500
 Q    584 520 518     2.753623434647   112.98176922   223.99989927
 Q    585 584 520     1.488571713553    27.42805709   211.64013053
 Q    508 506 319     4.329865288314   111.82956694   125.73042736
 Q    587 508 506     2.859549670706   130.13280735   134.12291568
 Q    588 587 508     1.558308090729    26.11879051   207.77247790
 Q    484 483 482     3.941698745239   120.05063121   249.44512773
 Q    590 484 483     2.939602481832   154.09218155   322.31717235
 Q    591 590 484     1.611704867541    25.69690732   197.10333654
 Q    301 299 234     3.753759146432    88.48304456    98.33162061
 Q    593 301 299     2.879895508555   146.49094662   152.91765340
 Q    593 301 299     1.541025026635   162.45406032   108.80169850
 Q    320 170  86     4.335717072870    85.21423573   339.10909071
 Q    596 320 170     2.606109794227   130.77093586    67.85267722
 Q    596 320 170     1.504915059061   120.82624340   103.46260611
 Q    537 536 169     3.675602342880   169.77729906   330.71673589
 Q    599 537 538     3.090958901332    84.05706157   180.29944536
 Q    600 599 537     1.690328073324    24.08508983    73.17093390
 Q    382 381 380     3.701934428301   128.11508611   178.72883959
 Q    602 382 381     2.955715323995   137.94913427   114.39449678
 Q    603 602 382     1.588269567161    24.94009040   137.96500001
 Q    454 452 209     3.855272890329    96.60690470    41.25406006
 Q    605 454 452     2.866223074579   157.75329283   247.73354970
 Q    606 605 454     1.554407438577    25.93076811   161.67492032
 Q    551 299 234     4.744266509569   120.38665999   102.53769085
 Q    608 551 299     3.125426502318    72.20311529   283.99865573
 Q    609 608 551     1.644930346656    21.36737661   345.39549463
 Q     92  48  47     3.732579865131   124.52268888   325.64326316
 Q    611  92  48     2.734689019318   132.13969327   166.67348280
 Q    611  92  48     1.530561514270   146.23876773   129.53112408
 Q    505 504 503     3.767243816304   104.46644609   174.03134065
 Q    614 505 504     3.178955245168   154.44829800   291.12059967
 Q    614 505 504     1.678774668763   154.38916005   242.77519667
 Q    275 270 269     3.820566400451    57.78949919   313.62363955
 Q    617 275 270     2.806799991155    95.71634311   281.90002007
 Q    617 275 270     1.525653983230    69.49344862   283.48295911
 Q    297 296 237     5.298180107183    90.30561183   101.26826756
 Q    620 297 296     2.710555080696    83.25539024   288.01077658
 Q    621 620 297     1.517910092351    27.51762534   177.96204913

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

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

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

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

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

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



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


Reading SHARK input file final022.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
Number of basis functions                   ...   3092
Number of shells                            ...   1236
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            ...   2747
   # of shells in Aux-J                     ...    965
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1236
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1002
Organizing shell pair data                  ... done (  3.1 sec)
Shell pair information
Total number of shell pairs                 ...    764466
Shell pairs after pre-screening             ...    297006
Total number of primitive shell pairs       ...   1075656
Primitive shell pairs kept                  ...    351760
          la=0 lb=0:  78661 shell pairs
          la=1 lb=0:  85723 shell pairs
          la=1 lb=1:  23369 shell pairs
          la=2 lb=0:  44120 shell pairs
          la=2 lb=1:  25066 shell pairs
          la=2 lb=2:   6545 shell pairs
          la=3 lb=0:  17219 shell pairs
          la=3 lb=1:  10089 shell pairs
          la=3 lb=2:   5156 shell pairs
          la=3 lb=3:   1058 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.9 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6414.911535003585 Eh

SHARK setup successfully completed in  10.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 419.2 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       .... 2747
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final022.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  380
 Basis Dimension        Dim             .... 2858
 Nuclear Repulsion      ENuc            ....   6414.9115350036 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                        ... 9.990e-07
Time for diagonalization                   ...    1.296 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.479 sec
Total time needed                          ...    2.822 sec

Time for model grid setup =    2.223 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   3.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    379.965738248
     EX              =   -329.984720848
     EC              =    -12.996517297
     EX+EC           =   -342.981238144
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.0 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   488622
Total number of batches                      ...     7824
Average number of points per batch           ...       62
Average number of grid points per atom       ...      786
Time for grid setup =    7.762 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                  ...    61964
Total number of batches                      ...     1206
Average number of points per batch           ...       51
Average number of grid points per atom       ...      100
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                  ...   134941
Total number of batches                      ...     2292
Average number of points per batch           ...       58
Average number of grid points per atom       ...      217
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                  ...   288232
Total number of batches                      ...     4692
Average number of points per batch           ...       61
Average number of grid points per atom       ...      463
UseSFitting                                  ... on

Time for X-Grid setup             =   15.256 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.224 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2991.7934155192   0.000000000000 2.86535984  0.00204059  0.3963383 0.7000
  1  -2993.5113194499  -1.717903930720 1.88669160  0.00139201  0.1563415 0.7000
                               ***Turning on DIIS***
  2  -2994.0605334056  -0.549213955699 0.60801478  0.00086372  0.0351701 0.0000
  3  -2995.0485544769  -0.988021071324 1.74246381  0.00128813  0.0904919 0.0000
  4  -2995.2351518890  -0.186597412092 0.33522164  0.00027923  0.0153955 0.0000
  5  -2995.2414428473  -0.006290958345 0.08220144  0.00006992  0.0053394 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  -2995.24186092  -0.0004180726  0.000171  0.000171  0.042446  0.000036
               *** Restarting incremental Fock matrix formation ***
  7  -2995.24201290  -0.0001519772  0.000108  0.000395  0.123468  0.000093
  8  -2995.24201528  -0.0000023831  0.000086  0.000073  0.034409  0.000025
  9  -2995.24202260  -0.0000073247  0.000016  0.000074  0.058440  0.000034
 10  -2995.24202274  -0.0000001342  0.000021  0.000019  0.005610  0.000005
 11  -2995.24202298  -0.0000002447  0.000004  0.000010  0.018029  0.000013
 12  -2995.24202300  -0.0000000135  0.000003  0.000002  0.018852  0.000010
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -67.085042341 Eh
New exchange energy                            =    -67.085017387 Eh
Exchange energy change after final integration =      0.000024954 Eh
Total energy after final integration           =  -2995.241997959 Eh
Final COS-X integration done in                =   120.612 sec

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

Total Energy       :        -2995.24199796 Eh          -81504.67838 eV

Components:
Nuclear Repulsion  :         6414.91153500 Eh          174558.61726 eV
Electronic Energy  :        -9410.15353296 Eh         -256063.29564 eV
One Electron Energy:       -17022.60822099 Eh         -463208.71877 eV
Two Electron Energy:         7612.45468803 Eh          207145.42313 eV
Max COSX asymmetry :            0.00001595 Eh               0.00043 eV

Virial components:
Potential Energy   :        -5811.42019751 Eh         -158136.78309 eV
Kinetic Energy     :         2816.17819955 Eh           76632.10471 eV
Virial Ratio       :            2.06358397


DFT components:
N(Alpha)           :      190.000713544229 electrons
N(Beta)            :      190.000713544229 electrons
N(Total)           :      380.001427088458 electrons
E(X)               :     -267.190362933913 Eh       
E(C)               :      -15.416601833605 Eh       
E(XC)              :     -282.606964767518 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    8.3749e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.9952e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0152e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    9.3384e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2164e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final022.orca.gbw) ****
             **** DENSITY final022.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final022.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final022.orca.gbw) ****
             **** DENSITY final022.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.196652      -522.3675 
   1   2.0000     -19.169632      -521.6322 
   2   2.0000     -19.163981      -521.4784 
   3   2.0000     -19.162846      -521.4476 
   4   2.0000     -19.162550      -521.4395 
   5   2.0000     -19.159184      -521.3479 
   6   2.0000     -19.158415      -521.3270 
   7   2.0000     -19.155109      -521.2370 
   8   2.0000     -19.153273      -521.1871 
   9   2.0000     -19.151918      -521.1502 
  10   2.0000     -19.150101      -521.1007 
  11   2.0000     -19.149764      -521.0916 
  12   2.0000     -19.146660      -521.0071 
  13   2.0000     -19.145685      -520.9806 
  14   2.0000     -19.143313      -520.9160 
  15   2.0000     -19.142670      -520.8985 
  16   2.0000     -19.141420      -520.8645 
  17   2.0000     -19.141280      -520.8607 
  18   2.0000     -19.140961      -520.8520 
  19   2.0000     -19.139945      -520.8244 
  20   2.0000     -19.138528      -520.7858 
  21   2.0000     -19.136206      -520.7226 
  22   2.0000     -19.134536      -520.6772 
  23   2.0000     -19.134499      -520.6762 
  24   2.0000     -19.132278      -520.6157 
  25   2.0000     -19.131743      -520.6012 
  26   2.0000     -19.130124      -520.5571 
  27   2.0000     -19.130028      -520.5545 
  28   2.0000     -19.129201      -520.5320 
  29   2.0000     -19.128867      -520.5229 
  30   2.0000     -19.128623      -520.5163 
  31   2.0000     -19.126031      -520.4458 
  32   2.0000     -19.122996      -520.3632 
  33   2.0000     -19.122374      -520.3463 
  34   2.0000     -19.113221      -520.0972 
  35   2.0000     -10.217336      -278.0279 
  36   2.0000     -10.208712      -277.7932 
  37   2.0000     -10.172323      -276.8030 
  38   2.0000     -10.160991      -276.4946 
  39   2.0000      -1.076116       -29.2826 
  40   2.0000      -1.070097       -29.1188 
  41   2.0000      -1.055230       -28.7143 
  42   2.0000      -1.052594       -28.6425 
  43   2.0000      -1.050165       -28.5765 
  44   2.0000      -1.049493       -28.5582 
  45   2.0000      -1.046835       -28.4858 
  46   2.0000      -1.043997       -28.4086 
  47   2.0000      -1.042880       -28.3782 
  48   2.0000      -1.042176       -28.3591 
  49   2.0000      -1.041063       -28.3288 
  50   2.0000      -1.038317       -28.2540 
  51   2.0000      -1.035875       -28.1876 
  52   2.0000      -1.033388       -28.1199 
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 1047   0.0000       1.666699        45.3532 
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 1080   0.0000       1.772240        48.2251 
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 1383   0.0000       2.352479        64.0142 
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 1385   0.0000       2.359476        64.2046 
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 1387   0.0000       2.363419        64.3119 
 1388   0.0000       2.364184        64.3327 
 1389   0.0000       2.365585        64.3708 
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 1393   0.0000       2.374334        64.6089 
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 1395   0.0000       2.379345        64.7453 
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 1398   0.0000       2.384961        64.8981 
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 1400   0.0000       2.390319        65.0439 
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 1407   0.0000       2.404706        65.4354 
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 1413   0.0000       2.420125        65.8550 
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 1466   0.0000       2.556874        69.5761 
 1467   0.0000       2.560625        69.6781 
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 1469   0.0000       2.570557        69.9484 
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 1480   0.0000       2.601646        70.7944 
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 1486   0.0000       2.625639        71.4473 
 1487   0.0000       2.628983        71.5383 
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 1491   0.0000       2.638130        71.7872 
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 1493   0.0000       2.651181        72.1423 
 1494   0.0000       2.654129        72.2225 
 1495   0.0000       2.661789        72.4310 
 1496   0.0000       2.663113        72.4670 
 1497   0.0000       2.669034        72.6281 
 1498   0.0000       2.672158        72.7131 
 1499   0.0000       2.673286        72.7438 
 1500   0.0000       2.682682        72.9995 
 1501   0.0000       2.686920        73.1148 
 1502   0.0000       2.690196        73.2039 
 1503   0.0000       2.691380        73.2362 
 1504   0.0000       2.696548        73.3768 
 1505   0.0000       2.699982        73.4702 
 1506   0.0000       2.702800        73.5469 
 1507   0.0000       2.706542        73.6487 
 1508   0.0000       2.714314        73.8602 
 1509   0.0000       2.717923        73.9584 
 1510   0.0000       2.723230        74.1029 
 1511   0.0000       2.725775        74.1721 
 1512   0.0000       2.729344        74.2692 
 1513   0.0000       2.732857        74.3648 
 1514   0.0000       2.737051        74.4790 
 1515   0.0000       2.744961        74.6942 
 1516   0.0000       2.748992        74.8039 
 1517   0.0000       2.757691        75.0406 
 1518   0.0000       2.760844        75.1264 
 1519   0.0000       2.765109        75.2424 
 1520   0.0000       2.771654        75.4205 
 1521   0.0000       2.775390        75.5222 
 1522   0.0000       2.780922        75.6727 
 1523   0.0000       2.787468        75.8509 
 1524   0.0000       2.794824        76.0510 
 1525   0.0000       2.800843        76.2148 
 1526   0.0000       2.806992        76.3821 
 1527   0.0000       2.813989        76.5725 
 1528   0.0000       2.818309        76.6901 
 1529   0.0000       2.825358        76.8819 
 1530   0.0000       2.832658        77.0806 
 1531   0.0000       2.839637        77.2704 
 1532   0.0000       2.863586        77.9221 
 1533   0.0000       2.867841        78.0379 
 1534   0.0000       2.870857        78.1200 
 1535   0.0000       2.880920        78.3938 
 1536   0.0000       2.881865        78.4195 
 1537   0.0000       2.886571        78.5476 
 1538   0.0000       2.893888        78.7467 
 1539   0.0000       2.911182        79.2173 
 1540   0.0000       2.915341        79.3305 
 1541   0.0000       2.933726        79.8307 
 1542   0.0000       2.957874        80.4878 
 1543   0.0000       2.962580        80.6159 
 1544   0.0000       2.970479        80.8309 
 1545   0.0000       2.980010        81.0902 
 1546   0.0000       2.989065        81.3366 
 1547   0.0000       3.008230        81.8581 
 1548   0.0000       3.020005        82.1785 
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 1552   0.0000       3.073279        83.6282 
 1553   0.0000       3.100319        84.3640 
 1554   0.0000       3.109939        84.6258 
 1555   0.0000       3.123479        84.9942 
 1556   0.0000       3.130290        85.1795 
 1557   0.0000       3.154828        85.8472 
 1558   0.0000       3.174352        86.3785 
 1559   0.0000       3.181743        86.5796 
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 1561   0.0000       3.199391        87.0599 
 1562   0.0000       3.203672        87.1763 
 1563   0.0000       3.208049        87.2955 
 1564   0.0000       3.212466        87.4156 
 1565   0.0000       3.215198        87.4900 
 1566   0.0000       3.224029        87.7303 
 1567   0.0000       3.233663        87.9925 
 1568   0.0000       3.242011        88.2196 
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 1573   0.0000       3.256534        88.6148 
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 1575   0.0000       3.269047        88.9553 
 1576   0.0000       3.274526        89.1044 
 1577   0.0000       3.282325        89.3166 
 1578   0.0000       3.286984        89.4434 
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 1580   0.0000       3.297027        89.7167 
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 1582   0.0000       3.308440        90.0272 
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 1584   0.0000       3.319366        90.3245 
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 1586   0.0000       3.327265        90.5395 
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 1588   0.0000       3.335103        90.7528 
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 1590   0.0000       3.339796        90.8805 
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 1593   0.0000       3.355306        91.3025 
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 1596   0.0000       3.364340        91.5483 
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 1820   0.0000       3.949977       107.4844 
 1821   0.0000       3.950425       107.4965 
 1822   0.0000       3.952491       107.5528 
 1823   0.0000       3.954917       107.6188 
 1824   0.0000       3.958458       107.7151 
 1825   0.0000       3.959182       107.7348 
 1826   0.0000       3.962728       107.8313 
 1827   0.0000       3.963339       107.8479 
 1828   0.0000       3.965013       107.8935 
 1829   0.0000       3.967165       107.9520 
 1830   0.0000       3.970340       108.0384 
 1831   0.0000       3.972422       108.0951 
 1832   0.0000       3.973693       108.1297 
 1833   0.0000       3.975353       108.1749 
 1834   0.0000       3.977091       108.2221 
 1835   0.0000       3.977814       108.2418 
 1836   0.0000       3.978483       108.2600 
 1837   0.0000       3.981653       108.3463 
 1838   0.0000       3.982362       108.3656 
 1839   0.0000       3.985519       108.4515 
 1840   0.0000       3.988920       108.5440 
 1841   0.0000       3.989946       108.5720 
 1842   0.0000       3.992717       108.6474 
 1843   0.0000       3.994806       108.7042 
 1844   0.0000       3.995215       108.7153 
 1845   0.0000       3.997411       108.7751 
 1846   0.0000       3.999014       108.8187 
 1847   0.0000       4.001528       108.8871 
 1848   0.0000       4.001989       108.8997 
 1849   0.0000       4.004809       108.9764 
 1850   0.0000       4.006519       109.0229 
 1851   0.0000       4.010317       109.1263 
 1852   0.0000       4.012373       109.1822 
 1853   0.0000       4.013189       109.2044 
 1854   0.0000       4.014081       109.2287 
 1855   0.0000       4.014687       109.2452 
 1856   0.0000       4.016877       109.3048 
 1857   0.0000       4.018057       109.3369 
 1858   0.0000       4.022100       109.4469 
 1859   0.0000       4.023459       109.4839 
 1860   0.0000       4.024574       109.5142 
 1861   0.0000       4.027078       109.5824 
 1862   0.0000       4.028979       109.6341 
 1863   0.0000       4.032476       109.7293 
 1864   0.0000       4.034726       109.7905 
 1865   0.0000       4.036592       109.8413 
 1866   0.0000       4.036925       109.8503 
 1867   0.0000       4.039292       109.9147 
 1868   0.0000       4.040110       109.9370 
 1869   0.0000       4.042261       109.9955 
 1870   0.0000       4.043962       110.0418 
 1871   0.0000       4.045762       110.0908 
 1872   0.0000       4.049106       110.1818 
 1873   0.0000       4.051333       110.2424 
 1874   0.0000       4.052719       110.2801 
 1875   0.0000       4.054085       110.3173 
 1876   0.0000       4.057330       110.4056 
 1877   0.0000       4.059979       110.4776 
 1878   0.0000       4.060864       110.5017 
 1879   0.0000       4.063879       110.5838 
 1880   0.0000       4.066611       110.6581 
 1881   0.0000       4.068498       110.7095 
 1882   0.0000       4.070161       110.7547 
 1883   0.0000       4.071756       110.7981 
 1884   0.0000       4.074635       110.8765 
 1885   0.0000       4.075885       110.9105 
 1886   0.0000       4.077475       110.9537 
 1887   0.0000       4.079767       111.0161 
 1888   0.0000       4.083620       111.1210 
 1889   0.0000       4.084947       111.1571 
 1890   0.0000       4.087611       111.2296 
 1891   0.0000       4.090205       111.3001 
 1892   0.0000       4.092030       111.3498 
 1893   0.0000       4.095134       111.4342 
 1894   0.0000       4.095369       111.4406 
 1895   0.0000       4.098232       111.5186 
 1896   0.0000       4.099311       111.5479 
 1897   0.0000       4.102668       111.6393 
 1898   0.0000       4.103570       111.6638 
 1899   0.0000       4.103820       111.6706 
 1900   0.0000       4.105715       111.7222 
 1901   0.0000       4.106540       111.7446 
 1902   0.0000       4.110531       111.8532 
 1903   0.0000       4.111412       111.8772 
 1904   0.0000       4.112250       111.9000 
 1905   0.0000       4.112730       111.9131 
 1906   0.0000       4.117034       112.0302 
 1907   0.0000       4.119748       112.1040 
 1908   0.0000       4.121484       112.1513 
 1909   0.0000       4.121928       112.1634 
 1910   0.0000       4.124585       112.2357 
 1911   0.0000       4.125674       112.2653 
 1912   0.0000       4.128824       112.3510 
 1913   0.0000       4.132100       112.4402 
 1914   0.0000       4.133035       112.4656 
 1915   0.0000       4.135289       112.5269 
 1916   0.0000       4.138740       112.6208 
 1917   0.0000       4.139161       112.6323 
 1918   0.0000       4.140197       112.6605 
 1919   0.0000       4.143316       112.7453 
 1920   0.0000       4.145537       112.8058 
 1921   0.0000       4.146237       112.8248 
 1922   0.0000       4.147356       112.8553 
 1923   0.0000       4.148897       112.8972 
 1924   0.0000       4.150970       112.9536 
 1925   0.0000       4.152289       112.9895 
 1926   0.0000       4.155480       113.0764 
 1927   0.0000       4.157240       113.1242 
 1928   0.0000       4.161004       113.2267 
 1929   0.0000       4.163540       113.2957 
 1930   0.0000       4.165737       113.3555 
 1931   0.0000       4.167724       113.4095 
 1932   0.0000       4.169534       113.4588 
 1933   0.0000       4.172903       113.5505 
 1934   0.0000       4.176148       113.6388 
 1935   0.0000       4.176742       113.6549 
 1936   0.0000       4.178493       113.7026 
 1937   0.0000       4.181991       113.7978 
 1938   0.0000       4.184180       113.8573 
 1939   0.0000       4.186314       113.9154 
 1940   0.0000       4.190086       114.0180 
 1941   0.0000       4.190832       114.0383 
 1942   0.0000       4.193396       114.1081 
 1943   0.0000       4.194069       114.1264 
 1944   0.0000       4.196923       114.2041 
 1945   0.0000       4.199517       114.2747 
 1946   0.0000       4.200173       114.2925 
 1947   0.0000       4.204685       114.4153 
 1948   0.0000       4.205497       114.4374 
 1949   0.0000       4.208422       114.5170 
 1950   0.0000       4.211485       114.6003 
 1951   0.0000       4.214256       114.6757 
 1952   0.0000       4.215925       114.7212 
 1953   0.0000       4.217989       114.7773 
 1954   0.0000       4.220945       114.8578 
 1955   0.0000       4.222449       114.8987 
 1956   0.0000       4.224470       114.9537 
 1957   0.0000       4.225918       114.9931 
 1958   0.0000       4.228621       115.0666 
 1959   0.0000       4.229656       115.0948 
 1960   0.0000       4.232794       115.1802 
 1961   0.0000       4.237598       115.3109 
 1962   0.0000       4.241188       115.4086 
 1963   0.0000       4.242403       115.4416 
 1964   0.0000       4.245792       115.5339 
 1965   0.0000       4.247748       115.5871 
 1966   0.0000       4.251595       115.6918 
 1967   0.0000       4.252063       115.7045 
 1968   0.0000       4.253740       115.7501 
 1969   0.0000       4.257601       115.8552 
 1970   0.0000       4.261788       115.9691 
 1971   0.0000       4.264361       116.0392 
 1972   0.0000       4.266059       116.0854 
 1973   0.0000       4.266847       116.1068 
 1974   0.0000       4.272413       116.2583 
 1975   0.0000       4.274713       116.3209 
 1976   0.0000       4.275906       116.3533 
 1977   0.0000       4.279293       116.4455 
 1978   0.0000       4.281012       116.4923 
 1979   0.0000       4.283604       116.5628 
 1980   0.0000       4.290910       116.7616 
 1981   0.0000       4.294143       116.8496 
 1982   0.0000       4.297424       116.9389 
 1983   0.0000       4.297726       116.9471 
 1984   0.0000       4.299581       116.9976 
 1985   0.0000       4.300029       117.0097 
 1986   0.0000       4.304945       117.1435 
 1987   0.0000       4.306921       117.1973 
 1988   0.0000       4.308689       117.2454 
 1989   0.0000       4.311789       117.3297 
 1990   0.0000       4.314621       117.4068 
 1991   0.0000       4.316784       117.4657 
 1992   0.0000       4.318818       117.5210 
 1993   0.0000       4.322014       117.6080 
 1994   0.0000       4.327043       117.7448 
 1995   0.0000       4.330223       117.8313 
 1996   0.0000       4.333221       117.9129 
 1997   0.0000       4.334709       117.9534 
 1998   0.0000       4.336824       118.0110 
 1999   0.0000       4.340930       118.1227 
 2000   0.0000       4.345528       118.2478 
 2001   0.0000       4.347291       118.2958 
 2002   0.0000       4.350213       118.3753 
 2003   0.0000       4.353277       118.4587 
 2004   0.0000       4.355472       118.5184 
 2005   0.0000       4.359393       118.6251 
 2006   0.0000       4.361600       118.6852 
 2007   0.0000       4.363965       118.7495 
 2008   0.0000       4.366921       118.8300 
 2009   0.0000       4.371843       118.9639 
 2010   0.0000       4.377110       119.1072 
 2011   0.0000       4.379281       119.1663 
 2012   0.0000       4.382574       119.2559 
 2013   0.0000       4.387322       119.3851 
 2014   0.0000       4.389453       119.4431 
 2015   0.0000       4.393508       119.5534 
 2016   0.0000       4.397231       119.6547 
 2017   0.0000       4.405891       119.8904 
 2018   0.0000       4.407451       119.9328 
 2019   0.0000       4.414225       120.1172 
 2020   0.0000       4.416161       120.1699 
 2021   0.0000       4.419677       120.2655 
 2022   0.0000       4.420685       120.2930 
 2023   0.0000       4.424290       120.3911 
 2024   0.0000       4.428826       120.5145 
 2025   0.0000       4.433554       120.6431 
 2026   0.0000       4.438963       120.7903 
 2027   0.0000       4.445393       120.9653 
 2028   0.0000       4.453422       121.1838 
 2029   0.0000       4.455289       121.2346 
 2030   0.0000       4.455840       121.2496 
 2031   0.0000       4.460914       121.3876 
 2032   0.0000       4.464015       121.4720 
 2033   0.0000       4.465147       121.5028 
 2034   0.0000       4.469766       121.6285 
 2035   0.0000       4.475154       121.7751 
 2036   0.0000       4.488157       122.1290 
 2037   0.0000       4.491792       122.2279 
 2038   0.0000       4.494620       122.3048 
 2039   0.0000       4.500985       122.4780 
 2040   0.0000       4.505341       122.5966 
 2041   0.0000       4.506424       122.6260 
 2042   0.0000       4.507067       122.6435 
 2043   0.0000       4.522264       123.0571 
 2044   0.0000       4.527968       123.2123 
 2045   0.0000       4.530232       123.2739 
 2046   0.0000       4.534505       123.3902 
 2047   0.0000       4.545400       123.6866 
 2048   0.0000       4.547387       123.7407 
 2049   0.0000       4.556541       123.9898 
 2050   0.0000       4.561221       124.1171 
 2051   0.0000       4.567524       124.2887 
 2052   0.0000       4.571211       124.3890 
 2053   0.0000       4.573979       124.4643 
 2054   0.0000       4.577066       124.5483 
 2055   0.0000       4.579849       124.6240 
 2056   0.0000       4.592053       124.9561 
 2057   0.0000       4.592992       124.9817 
 2058   0.0000       4.598059       125.1195 
 2059   0.0000       4.601332       125.2086 
 2060   0.0000       4.607553       125.3779 
 2061   0.0000       4.613744       125.5464 
 2062   0.0000       4.618031       125.6630 
 2063   0.0000       4.621112       125.7469 
 2064   0.0000       4.625855       125.8759 
 2065   0.0000       4.638551       126.2214 
 2066   0.0000       4.643625       126.3594 
 2067   0.0000       4.650401       126.5438 
 2068   0.0000       4.650710       126.5523 
 2069   0.0000       4.658101       126.7534 
 2070   0.0000       4.659639       126.7952 
 2071   0.0000       4.660517       126.8191 
 2072   0.0000       4.668751       127.0432 
 2073   0.0000       4.672849       127.1547 
 2074   0.0000       4.676058       127.2420 
 2075   0.0000       4.677938       127.2932 
 2076   0.0000       4.679721       127.3417 
 2077   0.0000       4.682065       127.4055 
 2078   0.0000       4.687308       127.5481 
 2079   0.0000       4.687975       127.5663 
 2080   0.0000       4.693726       127.7228 
 2081   0.0000       4.695257       127.7644 
 2082   0.0000       4.697256       127.8188 
 2083   0.0000       4.702655       127.9658 
 2084   0.0000       4.704959       128.0285 
 2085   0.0000       4.706767       128.0776 
 2086   0.0000       4.708358       128.1209 
 2087   0.0000       4.714191       128.2797 
 2088   0.0000       4.715380       128.3120 
 2089   0.0000       4.718435       128.3952 
 2090   0.0000       4.720387       128.4483 
 2091   0.0000       4.723862       128.5428 
 2092   0.0000       4.728618       128.6722 
 2093   0.0000       4.731094       128.7396 
 2094   0.0000       4.733485       128.8047 
 2095   0.0000       4.738269       128.9349 
 2096   0.0000       4.740021       128.9825 
 2097   0.0000       4.741843       129.0321 
 2098   0.0000       4.744437       129.1027 
 2099   0.0000       4.746796       129.1669 
 2100   0.0000       4.749838       129.2497 
 2101   0.0000       4.753382       129.3461 
 2102   0.0000       4.755190       129.3953 
 2103   0.0000       4.762284       129.5883 
 2104   0.0000       4.763479       129.6209 
 2105   0.0000       4.765304       129.6705 
 2106   0.0000       4.768901       129.7684 
 2107   0.0000       4.773325       129.8888 
 2108   0.0000       4.774132       129.9107 
 2109   0.0000       4.776865       129.9851 
 2110   0.0000       4.780351       130.0800 
 2111   0.0000       4.782805       130.1467 
 2112   0.0000       4.784475       130.1922 
 2113   0.0000       4.786395       130.2444 
 2114   0.0000       4.789083       130.3176 
 2115   0.0000       4.790122       130.3459 
 2116   0.0000       4.792080       130.3991 
 2117   0.0000       4.794094       130.4539 
 2118   0.0000       4.797057       130.5345 
 2119   0.0000       4.798985       130.5870 
 2120   0.0000       4.801313       130.6504 
 2121   0.0000       4.804811       130.7456 
 2122   0.0000       4.807157       130.8094 
 2123   0.0000       4.807767       130.8260 
 2124   0.0000       4.811089       130.9164 
 2125   0.0000       4.811868       130.9376 
 2126   0.0000       4.814805       131.0175 
 2127   0.0000       4.816983       131.0768 
 2128   0.0000       4.820971       131.1853 
 2129   0.0000       4.823833       131.2632 
 2130   0.0000       4.826571       131.3377 
 2131   0.0000       4.827714       131.3688 
 2132   0.0000       4.829841       131.4267 
 2133   0.0000       4.833027       131.5133 
 2134   0.0000       4.837347       131.6309 
 2135   0.0000       4.840421       131.7145 
 2136   0.0000       4.843440       131.7967 
 2137   0.0000       4.844014       131.8123 
 2138   0.0000       4.850007       131.9754 
 2139   0.0000       4.851035       132.0034 
 2140   0.0000       4.854016       132.0845 
 2141   0.0000       4.856001       132.1385 
 2142   0.0000       4.859871       132.2438 
 2143   0.0000       4.861943       132.3002 
 2144   0.0000       4.864195       132.3615 
 2145   0.0000       4.866378       132.4209 
 2146   0.0000       4.866962       132.4368 
 2147   0.0000       4.869913       132.5171 
 2148   0.0000       4.871467       132.5594 
 2149   0.0000       4.877059       132.7115 
 2150   0.0000       4.877431       132.7217 
 2151   0.0000       4.882183       132.8510 
 2152   0.0000       4.886355       132.9645 
 2153   0.0000       4.886805       132.9767 
 2154   0.0000       4.887893       133.0063 
 2155   0.0000       4.889717       133.0560 
 2156   0.0000       4.891554       133.1059 
 2157   0.0000       4.895433       133.2115 
 2158   0.0000       4.902701       133.4093 
 2159   0.0000       4.905979       133.4985 
 2160   0.0000       4.908600       133.5698 
 2161   0.0000       4.910190       133.6131 
 2162   0.0000       4.913217       133.6954 
 2163   0.0000       4.914732       133.7366 
 2164   0.0000       4.918345       133.8350 
 2165   0.0000       4.919834       133.8755 
 2166   0.0000       4.926953       134.0692 
 2167   0.0000       4.930638       134.1695 
 2168   0.0000       4.931582       134.1952 
 2169   0.0000       4.933027       134.2345 
 2170   0.0000       4.936764       134.3362 
 2171   0.0000       4.941340       134.4607 
 2172   0.0000       4.945928       134.5855 
 2173   0.0000       4.947471       134.6275 
 2174   0.0000       4.947928       134.6400 
 2175   0.0000       4.953473       134.7909 
 2176   0.0000       4.956821       134.8819 
 2177   0.0000       4.957637       134.9042 
 2178   0.0000       4.962502       135.0365 
 2179   0.0000       4.965452       135.1168 
 2180   0.0000       4.966115       135.1349 
 2181   0.0000       4.967285       135.1667 
 2182   0.0000       4.972805       135.3169 
 2183   0.0000       4.977606       135.4475 
 2184   0.0000       4.979657       135.5033 
 2185   0.0000       4.984892       135.6458 
 2186   0.0000       4.988844       135.7534 
 2187   0.0000       4.991257       135.8190 
 2188   0.0000       4.997104       135.9781 
 2189   0.0000       4.999672       136.0480 
 2190   0.0000       5.001487       136.0974 
 2191   0.0000       5.002733       136.1313 
 2192   0.0000       5.005786       136.2144 
 2193   0.0000       5.009044       136.3030 
 2194   0.0000       5.010269       136.3364 
 2195   0.0000       5.017423       136.5310 
 2196   0.0000       5.020449       136.6134 
 2197   0.0000       5.021907       136.6530 
 2198   0.0000       5.022965       136.6818 
 2199   0.0000       5.028339       136.8281 
 2200   0.0000       5.030489       136.8866 
 2201   0.0000       5.032247       136.9344 
 2202   0.0000       5.035469       137.0221 
 2203   0.0000       5.039240       137.1247 
 2204   0.0000       5.042806       137.2217 
 2205   0.0000       5.046225       137.3148 
 2206   0.0000       5.048599       137.3794 
 2207   0.0000       5.049652       137.4080 
 2208   0.0000       5.051350       137.4542 
 2209   0.0000       5.056146       137.5847 
 2210   0.0000       5.058679       137.6536 
 2211   0.0000       5.061042       137.7180 
 2212   0.0000       5.062865       137.7675 
 2213   0.0000       5.066470       137.8657 
 2214   0.0000       5.068266       137.9145 
 2215   0.0000       5.073165       138.0479 
 2216   0.0000       5.074846       138.0936 
 2217   0.0000       5.078956       138.2054 
 2218   0.0000       5.079921       138.2317 
 2219   0.0000       5.081929       138.2863 
 2220   0.0000       5.085054       138.3714 
 2221   0.0000       5.087511       138.4382 
 2222   0.0000       5.089551       138.4937 
 2223   0.0000       5.098476       138.7366 
 2224   0.0000       5.103948       138.8855 
 2225   0.0000       5.104593       138.9030 
 2226   0.0000       5.108923       139.0209 
 2227   0.0000       5.113673       139.1501 
 2228   0.0000       5.119996       139.3222 
 2229   0.0000       5.120760       139.3430 
 2230   0.0000       5.123538       139.4186 
 2231   0.0000       5.126015       139.4860 
 2232   0.0000       5.131682       139.6402 
 2233   0.0000       5.135082       139.7327 
 2234   0.0000       5.136442       139.7697 
 2235   0.0000       5.139363       139.8492 
 2236   0.0000       5.146290       140.0377 
 2237   0.0000       5.151402       140.1768 
 2238   0.0000       5.156411       140.3131 
 2239   0.0000       5.160655       140.4286 
 2240   0.0000       5.163606       140.5089 
 2241   0.0000       5.170081       140.6850 
 2242   0.0000       5.174514       140.8057 
 2243   0.0000       5.184854       141.0871 
 2244   0.0000       5.187986       141.1723 
 2245   0.0000       5.195247       141.3699 
 2246   0.0000       5.196089       141.3928 
 2247   0.0000       5.200430       141.5109 
 2248   0.0000       5.205167       141.6398 
 2249   0.0000       5.208421       141.7283 
 2250   0.0000       5.216923       141.9597 
 2251   0.0000       5.220160       142.0478 
 2252   0.0000       5.223837       142.1478 
 2253   0.0000       5.233654       142.4150 
 2254   0.0000       5.239073       142.5624 
 2255   0.0000       5.249745       142.8528 
 2256   0.0000       5.251278       142.8945 
 2257   0.0000       5.256234       143.0294 
 2258   0.0000       5.269135       143.3805 
 2259   0.0000       5.281992       143.7303 
 2260   0.0000       5.287699       143.8856 
 2261   0.0000       5.288167       143.8983 
 2262   0.0000       5.296120       144.1148 
 2263   0.0000       5.297127       144.1422 
 2264   0.0000       5.300405       144.2313 
 2265   0.0000       5.303690       144.3207 
 2266   0.0000       5.312522       144.5611 
 2267   0.0000       5.318123       144.7135 
 2268   0.0000       5.321847       144.8148 
 2269   0.0000       5.327560       144.9703 
 2270   0.0000       5.329370       145.0195 
 2271   0.0000       5.343312       145.3989 
 2272   0.0000       5.344979       145.4443 
 2273   0.0000       5.351216       145.6140 
 2274   0.0000       5.354205       145.6953 
 2275   0.0000       5.363590       145.9507 
 2276   0.0000       5.365414       146.0003 
 2277   0.0000       5.371744       146.1726 
 2278   0.0000       5.381331       146.4335 
 2279   0.0000       5.391491       146.7099 
 2280   0.0000       5.394483       146.7913 
 2281   0.0000       5.399291       146.9222 
 2282   0.0000       5.408147       147.1632 
 2283   0.0000       5.413541       147.3099 
 2284   0.0000       5.416321       147.3856 
 2285   0.0000       5.419792       147.4800 
 2286   0.0000       5.424435       147.6064 
 2287   0.0000       5.429594       147.7468 
 2288   0.0000       5.431515       147.7990 
 2289   0.0000       5.439966       148.0290 
 2290   0.0000       5.452476       148.3694 
 2291   0.0000       5.459072       148.5489 
 2292   0.0000       5.479097       149.0938 
 2293   0.0000       5.484712       149.2466 
 2294   0.0000       5.494801       149.5211 
 2295   0.0000       5.510505       149.9485 
 2296   0.0000       5.516620       150.1149 
 2297   0.0000       5.524631       150.3328 
 2298   0.0000       5.536247       150.6489 
 2299   0.0000       5.541417       150.7896 
 2300   0.0000       5.552001       151.0776 
 2301   0.0000       5.568213       151.5188 
 2302   0.0000       5.574382       151.6866 
 2303   0.0000       5.584457       151.9608 
 2304   0.0000       5.593923       152.2184 
 2305   0.0000       5.601406       152.4220 
 2306   0.0000       5.609983       152.6554 
 2307   0.0000       5.615230       152.7982 
 2308   0.0000       5.626452       153.1035 
 2309   0.0000       5.629663       153.1909 
 2310   0.0000       5.637701       153.4096 
 2311   0.0000       5.643477       153.5668 
 2312   0.0000       5.652392       153.8094 
 2313   0.0000       5.662020       154.0714 
 2314   0.0000       5.664534       154.1398 
 2315   0.0000       5.668490       154.2474 
 2316   0.0000       5.674768       154.4183 
 2317   0.0000       5.681110       154.5909 
 2318   0.0000       5.686198       154.7293 
 2319   0.0000       5.689109       154.8085 
 2320   0.0000       5.691720       154.8796 
 2321   0.0000       5.705246       155.2476 
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 2323   0.0000       5.712008       155.4316 
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 2325   0.0000       5.729726       155.9138 
 2326   0.0000       5.732861       155.9991 
 2327   0.0000       5.745569       156.3449 
 2328   0.0000       5.748109       156.4140 
 2329   0.0000       5.755631       156.6187 
 2330   0.0000       5.766486       156.9141 
 2331   0.0000       5.770581       157.0255 
 2332   0.0000       5.775843       157.1687 
 2333   0.0000       5.788779       157.5207 
 2334   0.0000       5.801546       157.8681 
 2335   0.0000       5.814118       158.2102 
 2336   0.0000       5.818269       158.3232 
 2337   0.0000       5.823635       158.4692 
 2338   0.0000       5.831993       158.6966 
 2339   0.0000       5.845768       159.0714 
 2340   0.0000       5.850590       159.2026 
 2341   0.0000       5.863994       159.5674 
 2342   0.0000       5.871166       159.7626 
 2343   0.0000       5.898411       160.5039 
 2344   0.0000       5.906732       160.7303 
 2345   0.0000       5.915637       160.9727 
 2346   0.0000       5.935253       161.5065 
 2347   0.0000       5.950456       161.9201 
 2348   0.0000       5.959040       162.1537 
 2349   0.0000       5.961973       162.2335 
 2350   0.0000       5.966814       162.3653 
 2351   0.0000       5.975531       162.6025 
 2352   0.0000       5.983976       162.8323 
 2353   0.0000       5.985852       162.8833 
 2354   0.0000       5.995478       163.1453 
 2355   0.0000       5.999791       163.2626 
 2356   0.0000       6.001930       163.3208 
 2357   0.0000       6.008094       163.4885 
 2358   0.0000       6.015056       163.6780 
 2359   0.0000       6.023380       163.9045 
 2360   0.0000       6.024501       163.9350 
 2361   0.0000       6.026257       163.9828 
 2362   0.0000       6.027322       164.0118 
 2363   0.0000       6.029708       164.0767 
 2364   0.0000       6.031923       164.1370 
 2365   0.0000       6.035648       164.2383 
 2366   0.0000       6.037659       164.2931 
 2367   0.0000       6.040670       164.3750 
 2368   0.0000       6.044632       164.4828 
 2369   0.0000       6.047936       164.5727 
 2370   0.0000       6.050131       164.6324 
 2371   0.0000       6.051334       164.6652 
 2372   0.0000       6.056378       164.8024 
 2373   0.0000       6.059175       164.8785 
 2374   0.0000       6.060784       164.9223 
 2375   0.0000       6.062581       164.9712 
 2376   0.0000       6.066740       165.0844 
 2377   0.0000       6.067915       165.1164 
 2378   0.0000       6.072461       165.2401 
 2379   0.0000       6.076021       165.3369 
 2380   0.0000       6.078775       165.4119 
 2381   0.0000       6.084831       165.5767 
 2382   0.0000       6.086963       165.6347 
 2383   0.0000       6.088211       165.6686 
 2384   0.0000       6.091319       165.7532 
 2385   0.0000       6.093128       165.8024 
 2386   0.0000       6.097431       165.9195 
 2387   0.0000       6.101391       166.0273 
 2388   0.0000       6.104817       166.1205 
 2389   0.0000       6.107422       166.1914 
 2390   0.0000       6.109666       166.2525 
 2391   0.0000       6.114043       166.3716 
 2392   0.0000       6.116061       166.4265 
 2393   0.0000       6.126381       166.7073 
 2394   0.0000       6.131881       166.8570 
 2395   0.0000       6.134134       166.9183 
 2396   0.0000       6.136601       166.9854 
 2397   0.0000       6.140934       167.1033 
 2398   0.0000       6.147280       167.2760 
 2399   0.0000       6.150089       167.3524 
 2400   0.0000       6.157076       167.5425 
 2401   0.0000       6.160078       167.6242 
 2402   0.0000       6.161979       167.6760 
 2403   0.0000       6.166316       167.7940 
 2404   0.0000       6.170463       167.9068 
 2405   0.0000       6.176378       168.0678 
 2406   0.0000       6.180230       168.1726 
 2407   0.0000       6.187247       168.3636 
 2408   0.0000       6.193787       168.5415 
 2409   0.0000       6.200561       168.7259 
 2410   0.0000       6.215452       169.1311 
 2411   0.0000       6.220948       169.2806 
 2412   0.0000       6.226576       169.4337 
 2413   0.0000       6.229326       169.5086 
 2414   0.0000       6.242402       169.8644 
 2415   0.0000       6.246034       169.9632 
 2416   0.0000       6.248486       170.0299 
 2417   0.0000       6.254920       170.2050 
 2418   0.0000       6.266714       170.5260 
 2419   0.0000       6.271637       170.6599 
 2420   0.0000       6.278095       170.8357 
 2421   0.0000       6.281405       170.9257 
 2422   0.0000       6.287670       171.0962 
 2423   0.0000       6.288724       171.1249 
 2424   0.0000       6.293704       171.2604 
 2425   0.0000       6.295182       171.3006 
 2426   0.0000       6.302960       171.5123 
 2427   0.0000       6.308842       171.6723 
 2428   0.0000       6.311739       171.7511 
 2429   0.0000       6.315955       171.8659 
 2430   0.0000       6.321810       172.0252 
 2431   0.0000       6.328570       172.2091 
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 2435   0.0000       6.353852       172.8971 
 2436   0.0000       6.365434       173.2123 
 2437   0.0000       6.371428       173.3754 
 2438   0.0000       6.375276       173.4801 
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 2446   0.0000       6.417239       174.6220 
 2447   0.0000       6.426891       174.8846 
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 2449   0.0000       6.440228       175.2475 
 2450   0.0000       6.449806       175.5082 
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 2452   0.0000       6.463063       175.8689 
 2453   0.0000       6.466365       175.9587 
 2454   0.0000       6.479667       176.3207 
 2455   0.0000       6.484744       176.4588 
 2456   0.0000       6.486851       176.5162 
 2457   0.0000       6.492102       176.6591 
 2458   0.0000       6.499012       176.8471 
 2459   0.0000       6.501954       176.9272 
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 2469   0.0000       6.547082       178.1552 
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 2473   0.0000       6.563676       178.6067 
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 2476   0.0000       6.574144       178.8915 
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 2487   0.0000       6.596304       179.4946 
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 2535   0.0000       6.691792       182.0929 
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 2546   0.0000       6.714294       182.7052 
 2547   0.0000       6.715375       182.7347 
 2548   0.0000       6.718687       182.8248 
 2549   0.0000       6.719982       182.8600 
 2550   0.0000       6.721064       182.8894 
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 2552   0.0000       6.726033       183.0247 
 2553   0.0000       6.726645       183.0413 
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 2555   0.0000       6.729147       183.1094 
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 2654   0.0000       6.982707       190.0091 
 2655   0.0000       6.984883       190.0683 
 2656   0.0000       6.988137       190.1569 
 2657   0.0000       6.991620       190.2517 
 2658   0.0000       6.998878       190.4491 
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 2662   0.0000       7.013833       190.8561 
 2663   0.0000       7.017478       190.9553 
 2664   0.0000       7.019758       191.0173 
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 2670   0.0000       7.049128       191.8165 
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 2675   0.0000       7.069905       192.3819 
 2676   0.0000       7.073515       192.4801 
 2677   0.0000       7.082778       192.7322 
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 2683   0.0000       7.108888       193.4427 
 2684   0.0000       7.117095       193.6660 
 2685   0.0000       7.121389       193.7829 
 2686   0.0000       7.129615       194.0067 
 2687   0.0000       7.139254       194.2690 
 2688   0.0000       7.139723       194.2817 
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 2690   0.0000       7.158357       194.7888 
 2691   0.0000       7.162696       194.9069 
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 2693   0.0000       7.174212       195.2202 
 2694   0.0000       7.189306       195.6310 
 2695   0.0000       7.194402       195.7696 
 2696   0.0000       7.203276       196.0111 
 2697   0.0000       7.203597       196.0198 
 2698   0.0000       7.206223       196.0913 
 2699   0.0000       7.218974       196.4383 
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 2703   0.0000       7.244026       197.1200 
 2704   0.0000       7.251526       197.3241 
 2705   0.0000       7.258896       197.5246 
 2706   0.0000       7.259572       197.5430 
 2707   0.0000       7.266696       197.7368 
 2708   0.0000       7.271608       197.8705 
 2709   0.0000       7.274625       197.9526 
 2710   0.0000       7.287192       198.2946 
 2711   0.0000       7.290836       198.3937 
 2712   0.0000       7.302195       198.7028 
 2713   0.0000       7.306154       198.8105 
 2714   0.0000       7.311415       198.9537 
 2715   0.0000       7.315729       199.0711 
 2716   0.0000       7.322090       199.2442 
 2717   0.0000       7.324434       199.3080 
 2718   0.0000       7.325822       199.3457 
 2719   0.0000       7.330576       199.4751 
 2720   0.0000       7.334137       199.5720 
 2721   0.0000       7.340957       199.7576 
 2722   0.0000       7.344421       199.8519 
 2723   0.0000       7.348055       199.9507 
 2724   0.0000       7.349860       199.9999 
 2725   0.0000       7.351773       200.0519 
 2726   0.0000       7.352989       200.0850 
 2727   0.0000       7.357920       200.2192 
 2728   0.0000       7.359293       200.2565 
 2729   0.0000       7.368665       200.5116 
 2730   0.0000       7.376719       200.7307 
 2731   0.0000       7.380294       200.8280 
 2732   0.0000       7.387334       201.0196 
 2733   0.0000       7.391654       201.1371 
 2734   0.0000       7.395627       201.2452 
 2735   0.0000       7.397872       201.3063 
 2736   0.0000       7.404412       201.4843 
 2737   0.0000       7.409364       201.6190 
 2738   0.0000       7.414860       201.7686 
 2739   0.0000       7.416112       201.8027 
 2740   0.0000       7.426524       202.0860 
 2741   0.0000       7.427745       202.1192 
 2742   0.0000       7.437803       202.3929 
 2743   0.0000       7.441421       202.4914 
 2744   0.0000       7.443363       202.5442 
 2745   0.0000       7.443885       202.5584 
 2746   0.0000       7.446588       202.6320 
 2747   0.0000       7.448635       202.6877 
 2748   0.0000       7.457816       202.9375 
 2749   0.0000       7.460949       203.0227 
 2750   0.0000       7.474025       203.3786 
 2751   0.0000       7.481470       203.5811 
 2752   0.0000       7.483888       203.6470 
 2753   0.0000       7.487200       203.7371 
 2754   0.0000       7.490855       203.8365 
 2755   0.0000       7.494981       203.9488 
 2756   0.0000       7.503518       204.1811 
 2757   0.0000       7.506086       204.2510 
 2758   0.0000       7.509047       204.3315 
 2759   0.0000       7.518639       204.5926 
 2760   0.0000       7.519802       204.6242 
 2761   0.0000       7.524131       204.7420 
 2762   0.0000       7.528276       204.8548 
 2763   0.0000       7.529291       204.8824 
 2764   0.0000       7.544723       205.3023 
 2765   0.0000       7.545721       205.3295 
 2766   0.0000       7.551538       205.4878 
 2767   0.0000       7.557121       205.6397 
 2768   0.0000       7.558486       205.6769 
 2769   0.0000       7.565194       205.8594 
 2770   0.0000       7.573097       206.0744 
 2771   0.0000       7.583356       206.3536 
 2772   0.0000       7.593481       206.6291 
 2773   0.0000       7.613693       207.1791 
 2774   0.0000       7.619040       207.3246 
 2775   0.0000       7.622779       207.4264 
 2776   0.0000       7.632139       207.6811 
 2777   0.0000       7.636764       207.8069 
 2778   0.0000       7.662408       208.5047 
 2779   0.0000       7.691480       209.2958 
 2780   0.0000       7.755677       211.0427 
 2781   0.0000       7.779347       211.6868 
 2782   0.0000       7.800415       212.2601 
 2783   0.0000       7.813732       212.6225 
 2784   0.0000       8.031444       218.5467 
 2785   0.0000       8.035563       218.6588 
 2786   0.0000       8.045348       218.9250 
 2787   0.0000       8.060658       219.3417 
 2788   0.0000       8.070853       219.6191 
 2789   0.0000       8.120308       220.9648 
 2790   0.0000       8.136530       221.4062 
 2791   0.0000       8.149892       221.7698 
 2792   0.0000       8.158506       222.0042 
 2793   0.0000       8.166858       222.2315 
 2794   0.0000       8.171206       222.3498 
 2795   0.0000       8.187927       222.8048 
 2796   0.0000       8.190619       222.8781 
 2797   0.0000       8.210630       223.4226 
 2798   0.0000       8.228641       223.9127 
 2799   0.0000       8.229907       223.9472 
 2800   0.0000       8.232466       224.0168 
 2801   0.0000       8.246419       224.3965 
 2802   0.0000       8.255758       224.6506 
 2803   0.0000       8.256718       224.6767 
 2804   0.0000       8.265497       224.9156 
 2805   0.0000       8.270413       225.0494 
 2806   0.0000       8.284239       225.4256 
 2807   0.0000       8.289391       225.5658 
 2808   0.0000       8.297724       225.7925 
 2809   0.0000       8.302442       225.9209 
 2810   0.0000       8.323141       226.4842 
 2811   0.0000       8.357210       227.4113 
 2812   0.0000       8.373145       227.8448 
 2813   0.0000       8.403816       228.6795 
 2814   0.0000       8.413180       228.9343 
 2815   0.0000       8.438353       229.6192 
 2816   0.0000       8.507179       231.4921 
 2817   0.0000       8.530721       232.1327 
 2818   0.0000       8.577911       233.4168 
 2819   0.0000      12.945899       352.2758 
 2820   0.0000      13.021253       354.3263 
 2821   0.0000      13.058031       355.3271 
 2822   0.0000      13.238302       360.2325 
 2823   0.0000      13.307365       362.1118 
 2824   0.0000      13.630310       370.8996 
 2825   0.0000      13.675891       372.1399 
 2826   0.0000      13.704293       372.9128 
 2827   0.0000      13.849899       376.8749 
 2828   0.0000      13.877455       377.6248 
 2829   0.0000      13.917950       378.7267 
 2830   0.0000      14.007156       381.1541 
 2831   0.0000      14.035918       381.9368 
 2832   0.0000      14.057122       382.5137 
 2833   0.0000      14.070480       382.8772 
 2834   0.0000      14.090084       383.4107 
 2835   0.0000      14.096342       383.5810 
 2836   0.0000      14.157616       385.2483 
 2837   0.0000      14.167806       385.5256 
 2838   0.0000      14.303287       389.2122 
 2839   0.0000      14.427001       392.5787 
 2840   0.0000      14.465782       393.6339 
 2841   0.0000      14.489740       394.2859 
 2842   0.0000      14.548111       395.8742 
 2843   0.0000      14.568630       396.4326 
 2844   0.0000      14.677300       399.3896 
 2845   0.0000      14.693619       399.8337 
 2846   0.0000      14.741381       401.1334 
 2847   0.0000      14.935526       406.4163 
 2848   0.0000      15.028239       408.9392 
 2849   0.0000      15.182469       413.1360 
 2850   0.0000      15.252132       415.0316 
 2851   0.0000      15.372582       418.3092 
 2852   0.0000      15.513660       422.1482 
 2853   0.0000      15.618734       425.0074 
 2854   0.0000      16.053433       436.8361 
 2855   0.0000      16.513296       449.3496 
 2856   0.0000      16.709591       454.6911 
 2857   0.0000      17.659733       480.5458 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.526737
   1 H :    0.201831
   2 H :    0.184448
   3 C :    0.184202
   4 H :    0.146024
   5 H :    0.142481
   6 C :   -0.348931
   7 H :    0.198125
   8 H :    0.176947
   9 C :   -0.390081
  10 H :    0.230108
  11 H :    0.212635
  12 O :   -0.527845
  13 H :    0.219398
  14 O :   -0.482685
  15 H :    0.256416
  16 O :   -0.555008
  17 H :    0.318089
  18 H :    0.251326
  19 O :   -0.443647
  20 H :    0.172065
  21 H :    0.227288
  22 O :   -0.508433
  23 H :    0.207045
  24 H :    0.315502
  25 O :   -0.509821
  26 H :    0.299755
  27 H :    0.183985
  28 O :   -0.437351
  29 H :    0.187789
  30 H :    0.252769
  31 O :   -0.563699
  32 H :    0.244827
  33 H :    0.312836
  34 O :   -0.542648
  35 H :    0.259782
  36 H :    0.293545
  37 O :   -0.640031
  38 H :    0.284691
  39 H :    0.304978
  40 O :   -0.587135
  41 H :    0.247609
  42 H :    0.283851
  43 O :   -0.539279
  44 H :    0.235108
  45 H :    0.303404
  46 O :   -0.482636
  47 H :    0.320800
  48 H :    0.175203
  49 O :   -0.541817
  50 H :    0.290931
  51 H :    0.299390
  52 O :   -0.581708
  53 H :    0.235125
  54 H :    0.290582
  55 O :   -0.595045
  56 H :    0.286521
  57 H :    0.298364
  58 O :   -0.515439
  59 H :    0.226695
  60 H :    0.313904
  61 O :   -0.635920
  62 H :    0.409842
  63 H :    0.326185
  64 O :   -0.591464
  65 H :    0.280591
  66 H :    0.334440
  67 O :   -0.682348
  68 H :    0.332052
  69 H :    0.357982
  70 O :   -0.565877
  71 H :    0.366959
  72 H :    0.282896
  73 O :   -0.686293
  74 H :    0.334775
  75 H :    0.307066
  76 O :   -0.631765
  77 H :    0.314347
  78 H :    0.323590
  79 O :   -0.510868
  80 H :    0.185226
  81 H :    0.308720
  82 O :   -0.631039
  83 H :    0.308210
  84 H :    0.327442
  85 O :   -0.650231
  86 H :    0.271591
  87 H :    0.338914
  88 O :   -0.543422
  89 H :    0.270502
  90 H :    0.255308
  91 O :   -0.456162
  92 H :    0.241464
  93 H :    0.223686
  94 O :   -0.417318
  95 H :    0.238619
  96 H :    0.208675
  97 O :   -0.514728
  98 H :    0.282286
  99 H :    0.301392
 100 O :   -0.509941
 101 H :    0.229554
 102 H :    0.267042
 103 O :   -0.558442
 104 H :    0.331708
 105 H :    0.266869
 106 O :   -0.641780
 107 H :    0.294233
 108 H :    0.334104
 109 O :   -0.556198
 110 H :    0.306260
 111 H :    0.248536
 112 O :   -0.517539
 113 H :    0.240069
 114 H :    0.293805
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.677534
   1 H :    0.167247
   2 H :    0.146638
   3 C :   -0.440699
   4 H :    0.202070
   5 H :    0.216712
   6 C :   -0.400414
   7 H :    0.154378
   8 H :    0.153468
   9 C :   -0.628567
  10 H :    0.158639
  11 H :    0.141829
  12 O :    0.290593
  13 H :   -0.058987
  14 O :    0.314893
  15 H :   -0.088619
  16 O :    0.327107
  17 H :   -0.140972
  18 H :   -0.146754
  19 O :    0.336503
  20 H :   -0.177811
  21 H :   -0.143126
  22 O :    0.270205
  23 H :   -0.082284
  24 H :   -0.127743
  25 O :    0.339819
  26 H :   -0.220906
  27 H :   -0.136269
  28 O :    0.253342
  29 H :   -0.105067
  30 H :   -0.118133
  31 O :    0.251487
  32 H :   -0.184482
  33 H :   -0.057705
  34 O :    0.206023
  35 H :   -0.124035
  36 H :   -0.135161
  37 O :    0.225578
  38 H :   -0.215258
  39 H :   -0.056121
  40 O :    0.186036
  41 H :   -0.159533
  42 H :   -0.176430
  43 O :    0.336666
  44 H :   -0.187903
  45 H :   -0.115594
  46 O :    0.272821
  47 H :   -0.089520
  48 H :   -0.256684
  49 O :    0.309154
  50 H :   -0.093713
  51 H :   -0.101373
  52 O :    0.206996
  53 H :   -0.167083
  54 H :   -0.157740
  55 O :    0.151550
  56 H :   -0.101312
  57 H :   -0.079903
  58 O :    0.327184
  59 H :   -0.193393
  60 H :   -0.045655
  61 O :    0.277272
  62 H :   -0.030197
  63 H :   -0.055011
  64 O :    0.194227
  65 H :   -0.133977
  66 H :   -0.041892
  67 O :    0.125487
  68 H :   -0.016057
  69 H :   -0.142751
  70 O :    0.323954
  71 H :   -0.009457
  72 H :   -0.130549
  73 O :    0.194596
  74 H :   -0.152243
  75 H :   -0.151009
  76 O :    0.146432
  77 H :   -0.092991
  78 H :   -0.080202
  79 O :    0.227114
  80 H :   -0.182742
  81 H :   -0.036355
  82 O :    0.213661
  83 H :   -0.151419
  84 H :   -0.069478
  85 O :    0.080694
  86 H :   -0.076806
  87 H :   -0.156535
  88 O :    0.226933
  89 H :   -0.151618
  90 H :   -0.075636
  91 O :    0.303191
  92 H :   -0.138583
  93 H :   -0.176910
  94 O :    0.384578
  95 H :   -0.183924
  96 H :   -0.161697
  97 O :    0.331641
  98 H :   -0.085191
  99 H :   -0.087249
 100 O :    0.255934
 101 H :   -0.129032
 102 H :   -0.181063
 103 O :    0.253837
 104 H :   -0.106970
 105 H :   -0.045351
 106 O :    0.315969
 107 H :   -0.131574
 108 H :   -0.142109
 109 O :    0.218459
 110 H :   -0.068577
 111 H :   -0.110505
 112 O :    0.289285
 113 H :   -0.136505
 114 H :   -0.095552
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.567368  s :     2.567368
      pz      :     0.883257  p :     2.523127
      px      :     0.748346
      py      :     0.891524
      dz2     :     0.217886  d :     1.088084
      dxz     :     0.202491
      dyz     :     0.145189
      dx2y2   :     0.228907
      dxy     :     0.293611
      f0      :     0.062747  f :     0.498954
      f+1     :     0.047091
      f-1     :     0.059363
      f+2     :     0.068047
      f-2     :     0.056630
      f+3     :     0.114064
      f-3     :     0.091011
  1 H s       :     0.661379  s :     0.661379
      pz      :     0.066222  p :     0.143585
      px      :     0.033443
      py      :     0.043919
      dz2     :     0.009284  d :     0.027789
      dxz     :     0.006251
      dyz     :     0.008724
      dx2y2   :     0.001754
      dxy     :     0.001776
  2 H s       :     0.673692  s :     0.673692
      pz      :     0.044859  p :     0.150941
      px      :     0.047616
      py      :     0.058466
      dz2     :     0.004147  d :     0.028729
      dxz     :     0.003292
      dyz     :     0.006596
      dx2y2   :     0.006892
      dxy     :     0.007802
  3 C s       :     2.574904  s :     2.574904
      pz      :     0.858674  p :     2.592203
      px      :     0.857996
      py      :     0.875533
      dz2     :     0.193554  d :     0.893413
      dxz     :     0.143096
      dyz     :     0.164784
      dx2y2   :     0.164646
      dxy     :     0.227332
      f0      :     0.054189  f :     0.380179
      f+1     :     0.032099
      f-1     :     0.061878
      f+2     :     0.029957
      f-2     :     0.073421
      f+3     :     0.083704
      f-3     :     0.044932
  4 H s       :     0.635651  s :     0.635651
      pz      :     0.063017  p :     0.136455
      px      :     0.037003
      py      :     0.036436
      dz2     :     0.008579  d :     0.025823
      dxz     :     0.006617
      dyz     :     0.007357
      dx2y2   :     0.001412
      dxy     :     0.001858
  5 H s       :     0.631220  s :     0.631220
      pz      :     0.033299  p :     0.127913
      px      :     0.046486
      py      :     0.048128
      dz2     :     0.003354  d :     0.024155
      dxz     :     0.002800
      dyz     :     0.004998
      dx2y2   :     0.006666
      dxy     :     0.006337
  6 C s       :     2.570616  s :     2.570616
      pz      :     0.854564  p :     2.604881
      px      :     0.882705
      py      :     0.867612
      dz2     :     0.177887  d :     0.870980
      dxz     :     0.136407
      dyz     :     0.203396
      dx2y2   :     0.156072
      dxy     :     0.197218
      f0      :     0.077231  f :     0.353937
      f+1     :     0.038052
      f-1     :     0.036072
      f+2     :     0.047428
      f-2     :     0.058094
      f+3     :     0.059159
      f-3     :     0.037902
  7 H s       :     0.643320  s :     0.643320
      pz      :     0.040867  p :     0.172376
      px      :     0.068797
      py      :     0.062712
      dz2     :     0.002772  d :     0.029925
      dxz     :     0.005763
      dyz     :     0.003856
      dx2y2   :     0.009275
      dxy     :     0.008259
  8 H s       :     0.656965  s :     0.656965
      pz      :     0.058780  p :     0.158944
      px      :     0.040440
      py      :     0.059723
      dz2     :     0.008382  d :     0.030623
      dxz     :     0.003235
      dyz     :     0.008131
      dx2y2   :     0.004479
      dxy     :     0.006397
  9 C s       :     2.593079  s :     2.593079
      pz      :     0.900469  p :     2.524635
      px      :     0.755550
      py      :     0.868616
      dz2     :     0.211642  d :     1.036705
      dxz     :     0.184214
      dyz     :     0.186020
      dx2y2   :     0.170631
      dxy     :     0.284198
      f0      :     0.083504  f :     0.474148
      f+1     :     0.066289
      f-1     :     0.040911
      f+2     :     0.058460
      f-2     :     0.057080
      f+3     :     0.100586
      f-3     :     0.067319
 10 H s       :     0.682412  s :     0.682412
      pz      :     0.037081  p :     0.135170
      px      :     0.047955
      py      :     0.050134
      dz2     :     0.002545  d :     0.023779
      dxz     :     0.003343
      dyz     :     0.004863
      dx2y2   :     0.005474
      dxy     :     0.007554
 11 H s       :     0.668981  s :     0.668981
      pz      :     0.063546  p :     0.162475
      px      :     0.033821
      py      :     0.065107
      dz2     :     0.007879  d :     0.026714
      dxz     :     0.003729
      dyz     :     0.007606
      dx2y2   :     0.003723
      dxy     :     0.003777
 12 O s       :     3.119177  s :     3.119177
      pz      :     1.316040  p :     4.185986
      px      :     1.344614
      py      :     1.525332
      dz2     :     0.054406  d :     0.329467
      dxz     :     0.101861
      dyz     :     0.028310
      dx2y2   :     0.064476
      dxy     :     0.080415
      f0      :     0.015345  f :     0.074777
      f+1     :     0.009723
      f-1     :     0.002904
      f+2     :     0.008569
      f-2     :     0.008459
      f+3     :     0.015009
      f-3     :     0.014767
 13 H s       :     0.561149  s :     0.561149
      pz      :     0.216421  p :     0.405409
      px      :     0.092337
      py      :     0.096651
      dz2     :     0.033141  d :     0.092429
      dxz     :     0.024288
      dyz     :     0.029411
      dx2y2   :     0.003127
      dxy     :     0.002462
 14 O s       :     3.088865  s :     3.088865
      pz      :     1.365374  p :     4.173527
      px      :     1.344856
      py      :     1.463297
      dz2     :     0.038786  d :     0.343031
      dxz     :     0.098019
      dyz     :     0.047014
      dx2y2   :     0.068902
      dxy     :     0.090311
      f0      :     0.011853  f :     0.079684
      f+1     :     0.007590
      f-1     :     0.006382
      f+2     :     0.013596
      f-2     :     0.006563
      f+3     :     0.014544
      f-3     :     0.019157
 15 H s       :     0.556619  s :     0.556619
      pz      :     0.204439  p :     0.431486
      px      :     0.080013
      py      :     0.147035
      dz2     :     0.033792  d :     0.100514
      dxz     :     0.021307
      dyz     :     0.028618
      dx2y2   :     0.009009
      dxy     :     0.007788
 16 O s       :     3.142405  s :     3.142405
      pz      :     1.489402  p :     4.385208
      px      :     1.468000
      py      :     1.427805
      dz2     :     0.007194  d :     0.124906
      dxz     :     0.033970
      dyz     :     0.031525
      dx2y2   :     0.029123
      dxy     :     0.023094
      f0      :     0.002953  f :     0.020375
      f+1     :     0.001068
      f-1     :     0.001312
      f+2     :     0.006040
      f-2     :     0.002033
      f+3     :     0.003503
      f-3     :     0.003467
 17 H s       :     0.603661  s :     0.603661
      pz      :     0.133809  p :     0.438615
      px      :     0.214675
      py      :     0.090131
      dz2     :     0.020877  d :     0.098696
      dxz     :     0.026064
      dyz     :     0.008897
      dx2y2   :     0.022556
      dxy     :     0.020301
 18 H s       :     0.620885  s :     0.620885
      pz      :     0.132538  p :     0.416810
      px      :     0.101785
      py      :     0.182487
      dz2     :     0.021919  d :     0.109059
      dxz     :     0.009159
      dyz     :     0.028246
      dx2y2   :     0.023415
      dxy     :     0.026319
 19 O s       :     3.144604  s :     3.144604
      pz      :     1.503979  p :     4.387472
      px      :     1.358670
      py      :     1.524824
      dz2     :     0.016162  d :     0.112572
      dxz     :     0.028303
      dyz     :     0.024247
      dx2y2   :     0.012656
      dxy     :     0.031204
      f0      :     0.000404  f :     0.018848
      f+1     :     0.003679
      f-1     :     0.002711
      f+2     :     0.001041
      f-2     :     0.004388
      f+3     :     0.002103
      f-3     :     0.004522
 20 H s       :     0.631201  s :     0.631201
      pz      :     0.111664  p :     0.436820
      px      :     0.166331
      py      :     0.158825
      dz2     :     0.009649  d :     0.109791
      dxz     :     0.023975
      dyz     :     0.013176
      dx2y2   :     0.034929
      dxy     :     0.028062
 21 H s       :     0.598953  s :     0.598953
      pz      :     0.170952  p :     0.438705
      px      :     0.137284
      py      :     0.130469
      dz2     :     0.029342  d :     0.105468
      dxz     :     0.019857
      dyz     :     0.020074
      dx2y2   :     0.017136
      dxy     :     0.019058
 22 O s       :     3.184942  s :     3.184942
      pz      :     1.398812  p :     4.410440
      px      :     1.384177
      py      :     1.627451
      dz2     :     0.041522  d :     0.112283
      dxz     :     0.011948
      dyz     :     0.011279
      dx2y2   :     0.024972
      dxy     :     0.022562
      f0      :     0.007617  f :     0.022130
      f+1     :     0.004706
      f-1     :     0.000927
      f+2     :     0.000463
      f-2     :     0.001378
      f+3     :     0.005566
      f-3     :     0.001472
 23 H s       :     0.621810  s :     0.621810
      pz      :     0.176427  p :     0.364885
      px      :     0.079398
      py      :     0.109060
      dz2     :     0.035055  d :     0.095589
      dxz     :     0.025374
      dyz     :     0.032277
      dx2y2   :     0.001566
      dxy     :     0.001317
 24 H s       :     0.605422  s :     0.605422
      pz      :     0.082413  p :     0.424767
      px      :     0.230826
      py      :     0.111529
      dz2     :     0.009652  d :     0.097554
      dxz     :     0.027236
      dyz     :     0.000278
      dx2y2   :     0.025343
      dxy     :     0.035044
 25 O s       :     3.145739  s :     3.145739
      pz      :     1.554463  p :     4.381247
      px      :     1.348766
      py      :     1.478018
      dz2     :     0.011323  d :     0.111531
      dxz     :     0.013503
      dyz     :     0.031633
      dx2y2   :     0.013414
      dxy     :     0.041658
      f0      :     0.002185  f :     0.021664
      f+1     :     0.001692
      f-1     :     0.001958
      f+2     :     0.001673
      f-2     :     0.004295
      f+3     :     0.004445
      f-3     :     0.005417
 26 H s       :     0.591438  s :     0.591438
      pz      :     0.137231  p :     0.521848
      px      :     0.156750
      py      :     0.227868
      dz2     :     0.014850  d :     0.107619
      dxz     :     0.015099
      dyz     :     0.022706
      dx2y2   :     0.030013
      dxy     :     0.024951
 27 H s       :     0.625481  s :     0.625481
      pz      :     0.119971  p :     0.407331
      px      :     0.151881
      py      :     0.135479
      dz2     :     0.014303  d :     0.103458
      dxz     :     0.023932
      dyz     :     0.011898
      dx2y2   :     0.025645
      dxy     :     0.027680
 28 O s       :     3.195045  s :     3.195045
      pz      :     1.324866  p :     4.427350
      px      :     1.460814
      py      :     1.641670
      dz2     :     0.022257  d :     0.102947
      dxz     :     0.044530
      dyz     :     0.012217
      dx2y2   :     0.013705
      dxy     :     0.010239
      f0      :     0.003899  f :     0.021315
      f+1     :     0.005103
      f-1     :     0.001929
      f+2     :     0.005201
      f-2     :     0.002024
      f+3     :     0.002518
      f-3     :     0.000640
 29 H s       :     0.620867  s :     0.620867
      pz      :     0.098840  p :     0.383039
      px      :     0.167932
      py      :     0.116267
      dz2     :     0.020579  d :     0.101161
      dxz     :     0.022469
      dyz     :     0.010400
      dx2y2   :     0.022291
      dxy     :     0.025422
 30 H s       :     0.611233  s :     0.611233
      pz      :     0.169674  p :     0.407494
      px      :     0.118783
      py      :     0.119037
      dz2     :     0.027426  d :     0.099407
      dxz     :     0.030816
      dyz     :     0.029405
      dx2y2   :     0.005694
      dxy     :     0.006065
 31 O s       :     3.188561  s :     3.188561
      pz      :     1.296121  p :     4.465949
      px      :     1.533327
      py      :     1.636501
      dz2     :     0.017988  d :     0.077538
      dxz     :     0.030755
      dyz     :     0.013795
      dx2y2   :     0.006907
      dxy     :     0.008094
      f0      :     0.002368  f :     0.016465
      f+1     :     0.003375
      f-1     :     0.003386
      f+2     :     0.002279
      f-2     :     0.003631
      f+3     :     0.000566
      f-3     :     0.000861
 32 H s       :     0.629801  s :     0.629801
      pz      :     0.131268  p :     0.447837
      px      :     0.187340
      py      :     0.129230
      dz2     :     0.024436  d :     0.106843
      dxz     :     0.023462
      dyz     :     0.018269
      dx2y2   :     0.020152
      dxy     :     0.020523
 33 H s       :     0.613788  s :     0.613788
      pz      :     0.136766  p :     0.351826
      px      :     0.099270
      py      :     0.115790
      dz2     :     0.026824  d :     0.092091
      dxz     :     0.026982
      dyz     :     0.027784
      dx2y2   :     0.005772
      dxy     :     0.004729
 34 O s       :     3.185981  s :     3.185981
      pz      :     1.495449  p :     4.512474
      px      :     1.418770
      py      :     1.598255
      dz2     :     0.014519  d :     0.080158
      dxz     :     0.018070
      dyz     :     0.020185
      dx2y2   :     0.020873
      dxy     :     0.006511
      f0      :     0.001154  f :     0.015364
      f+1     :     0.001943
      f-1     :     0.003688
      f+2     :     0.002914
      f-2     :     0.001493
      f+3     :     0.003054
      f-3     :     0.001117
 35 H s       :     0.636817  s :     0.636817
      pz      :     0.100373  p :     0.385528
      px      :     0.176218
      py      :     0.108937
      dz2     :     0.013737  d :     0.101689
      dxz     :     0.028514
      dyz     :     0.003807
      dx2y2   :     0.024946
      dxy     :     0.030685
 36 H s       :     0.614481  s :     0.614481
      pz      :     0.176297  p :     0.421860
      px      :     0.095673
      py      :     0.149890
      dz2     :     0.031098  d :     0.098819
      dxz     :     0.017474
      dyz     :     0.025923
      dx2y2   :     0.013837
      dxy     :     0.010488
 37 O s       :     3.203949  s :     3.203949
      pz      :     1.501672  p :     4.457227
      px      :     1.611753
      py      :     1.343802
      dz2     :     0.012753  d :     0.093229
      dxz     :     0.012118
      dyz     :     0.039436
      dx2y2   :     0.010470
      dxy     :     0.018452
      f0      :     0.003065  f :     0.020017
      f+1     :     0.000995
      f-1     :     0.004524
      f+2     :     0.004328
      f-2     :     0.004484
      f+3     :     0.000876
      f-3     :     0.001746
 38 H s       :     0.607389  s :     0.607389
      pz      :     0.155951  p :     0.501002
      px      :     0.177558
      py      :     0.167493
      dz2     :     0.020237  d :     0.106867
      dxz     :     0.017655
      dyz     :     0.022813
      dx2y2   :     0.026396
      dxy     :     0.019766
 39 H s       :     0.613432  s :     0.613432
      pz      :     0.136382  p :     0.351463
      px      :     0.099632
      py      :     0.115450
      dz2     :     0.021636  d :     0.091226
      dxz     :     0.012377
      dyz     :     0.025201
      dx2y2   :     0.013781
      dxy     :     0.018231
 40 O s       :     3.202295  s :     3.202295
      pz      :     1.548320  p :     4.506750
      px      :     1.512830
      py      :     1.445601
      dz2     :     0.012928  d :     0.087006
      dxz     :     0.005250
      dyz     :     0.030311
      dx2y2   :     0.015061
      dxy     :     0.023457
      f0      :     0.000979  f :     0.017912
      f+1     :     0.001902
      f-1     :     0.004311
      f+2     :     0.003413
      f-2     :     0.002158
      f+3     :     0.000440
      f-3     :     0.004710
 41 H s       :     0.608868  s :     0.608868
      pz      :     0.116506  p :     0.452027
      px      :     0.198662
      py      :     0.136860
      dz2     :     0.008674  d :     0.098638
      dxz     :     0.021215
      dyz     :     0.012946
      dx2y2   :     0.032912
      dxy     :     0.022891
 42 H s       :     0.612057  s :     0.612057
      pz      :     0.174740  p :     0.461364
      px      :     0.100468
      py      :     0.186156
      dz2     :     0.032213  d :     0.103009
      dxz     :     0.016308
      dyz     :     0.024639
      dx2y2   :     0.013893
      dxy     :     0.015955
 43 O s       :     3.146483  s :     3.146483
      pz      :     1.285831  p :     4.413479
      px      :     1.647399
      py      :     1.480249
      dz2     :     0.026012  d :     0.085064
      dxz     :     0.002052
      dyz     :     0.031105
      dx2y2   :     0.015445
      dxy     :     0.010450
      f0      :     0.003812  f :     0.018308
      f+1     :     0.001224
      f-1     :     0.005414
      f+2     :     0.004684
      f-2     :     0.000424
      f+3     :     0.001517
      f-3     :     0.001234
 44 H s       :     0.641745  s :     0.641745
      pz      :     0.114209  p :     0.433043
      px      :     0.132689
      py      :     0.186145
      dz2     :     0.025846  d :     0.113115
      dxz     :     0.016392
      dyz     :     0.024432
      dx2y2   :     0.019862
      dxy     :     0.026582
 45 H s       :     0.628648  s :     0.628648
      pz      :     0.151917  p :     0.384278
      px      :     0.122592
      py      :     0.109769
      dz2     :     0.029451  d :     0.102669
      dxz     :     0.033763
      dyz     :     0.033036
      dx2y2   :     0.002852
      dxy     :     0.003568
 46 O s       :     3.156550  s :     3.156550
      pz      :     1.408206  p :     4.470737
      px      :     1.531294
      py      :     1.531236
      dz2     :     0.033347  d :     0.084305
      dxz     :     0.010243
      dyz     :     0.011652
      dx2y2   :     0.002997
      dxy     :     0.026067
      f0      :     0.006009  f :     0.015587
      f+1     :     0.002036
      f-1     :     0.002322
      f+2     :     0.000552
      f-2     :     0.000380
      f+3     :     0.001727
      f-3     :     0.002561
 47 H s       :     0.609576  s :     0.609576
      pz      :     0.196106  p :     0.387362
      px      :     0.095546
      py      :     0.095710
      dz2     :     0.033636  d :     0.092582
      dxz     :     0.027064
      dyz     :     0.027232
      dx2y2   :     0.002271
      dxy     :     0.002378
 48 H s       :     0.652360  s :     0.652360
      pz      :     0.111356  p :     0.484068
      px      :     0.194958
      py      :     0.177754
      dz2     :     0.011743  d :     0.120256
      dxz     :     0.019381
      dyz     :     0.016421
      dx2y2   :     0.045376
      dxy     :     0.027334
 49 O s       :     3.159963  s :     3.159963
      pz      :     1.487806  p :     4.401081
      px      :     1.553359
      py      :     1.359915
      dz2     :     0.016134  d :     0.108435
      dxz     :     0.029195
      dyz     :     0.027718
      dx2y2   :     0.015028
      dxy     :     0.020359
      f0      :     0.002644  f :     0.021368
      f+1     :     0.002356
      f-1     :     0.002442
      f+2     :     0.003813
      f-2     :     0.005486
      f+3     :     0.000516
      f-3     :     0.004111
 50 H s       :     0.612593  s :     0.612593
      pz      :     0.147272  p :     0.377459
      px      :     0.134152
      py      :     0.096034
      dz2     :     0.028914  d :     0.103662
      dxz     :     0.024014
      dyz     :     0.019165
      dx2y2   :     0.018670
      dxy     :     0.012900
 51 H s       :     0.610646  s :     0.610646
      pz      :     0.117541  p :     0.386069
      px      :     0.109217
      py      :     0.159311
      dz2     :     0.012353  d :     0.104657
      dxz     :     0.005645
      dyz     :     0.032147
      dx2y2   :     0.024441
      dxy     :     0.030071
 52 O s       :     3.197479  s :     3.197479
      pz      :     1.480977  p :     4.488504
      px      :     1.468431
      py      :     1.539096
      dz2     :     0.020691  d :     0.088843
      dxz     :     0.021493
      dyz     :     0.015597
      dx2y2   :     0.006381
      dxy     :     0.024682
      f0      :     0.001444  f :     0.018177
      f+1     :     0.002918
      f-1     :     0.003565
      f+2     :     0.000954
      f-2     :     0.004212
      f+3     :     0.003645
      f-3     :     0.001440
 53 H s       :     0.620673  s :     0.620673
      pz      :     0.105064  p :     0.443304
      px      :     0.146515
      py      :     0.191725
      dz2     :     0.013213  d :     0.103106
      dxz     :     0.013600
      dyz     :     0.018905
      dx2y2   :     0.032364
      dxy     :     0.025024
 54 H s       :     0.606158  s :     0.606158
      pz      :     0.207311  p :     0.452920
      px      :     0.118961
      py      :     0.126648
      dz2     :     0.031386  d :     0.098663
      dxz     :     0.020772
      dyz     :     0.022970
      dx2y2   :     0.010658
      dxy     :     0.012877
 55 O s       :     3.225082  s :     3.225082
      pz      :     1.497602  p :     4.531770
      px      :     1.476275
      py      :     1.557892
      dz2     :     0.020478  d :     0.075848
      dxz     :     0.007611
      dyz     :     0.015668
      dx2y2   :     0.008863
      dxy     :     0.023228
      f0      :     0.001854  f :     0.015751
      f+1     :     0.003067
      f-1     :     0.004277
      f+2     :     0.001206
      f-2     :     0.000663
      f+3     :     0.001161
      f-3     :     0.003523
 56 H s       :     0.607571  s :     0.607571
      pz      :     0.085542  p :     0.400789
      px      :     0.168873
      py      :     0.146374
      dz2     :     0.007656  d :     0.092952
      dxz     :     0.019307
      dyz     :     0.008183
      dx2y2   :     0.033210
      dxy     :     0.024595
 57 H s       :     0.625950  s :     0.625950
      pz      :     0.163453  p :     0.360402
      px      :     0.085902
      py      :     0.111047
      dz2     :     0.031970  d :     0.093551
      dxz     :     0.020185
      dyz     :     0.025931
      dx2y2   :     0.008515
      dxy     :     0.006950
 58 O s       :     3.164960  s :     3.164960
      pz      :     1.356851  p :     4.410863
      px      :     1.511643
      py      :     1.542370
      dz2     :     0.031191  d :     0.078579
      dxz     :     0.015510
      dyz     :     0.006865
      dx2y2   :     0.007983
      dxy     :     0.017031
      f0      :     0.007794  f :     0.018413
      f+1     :     0.001987
      f-1     :     0.001059
      f+2     :     0.001021
      f-2     :     0.002517
      f+3     :     0.002200
      f-3     :     0.001835
 59 H s       :     0.650844  s :     0.650844
      pz      :     0.184925  p :     0.426661
      px      :     0.120364
      py      :     0.121372
      dz2     :     0.035272  d :     0.115888
      dxz     :     0.040334
      dyz     :     0.039721
      dx2y2   :     0.000244
      dxy     :     0.000316
 60 H s       :     0.608200  s :     0.608200
      pz      :     0.076352  p :     0.345823
      px      :     0.133795
      py      :     0.135676
      dz2     :     0.014315  d :     0.091631
      dxz     :     0.012799
      dyz     :     0.012948
      dx2y2   :     0.028376
      dxy     :     0.023194
 61 O s       :     3.186941  s :     3.186941
      pz      :     1.527603  p :     4.385011
      px      :     1.491268
      py      :     1.366139
      dz2     :     0.018457  d :     0.127121
      dxz     :     0.045548
      dyz     :     0.022803
      dx2y2   :     0.022405
      dxy     :     0.017908
      f0      :     0.001618  f :     0.023655
      f+1     :     0.004492
      f-1     :     0.002398
      f+2     :     0.004589
      f-2     :     0.005033
      f+3     :     0.002398
      f-3     :     0.003127
 62 H s       :     0.591506  s :     0.591506
      pz      :     0.093569  p :     0.344774
      px      :     0.088164
      py      :     0.163042
      dz2     :     0.009246  d :     0.093917
      dxz     :     0.003338
      dyz     :     0.028099
      dx2y2   :     0.027185
      dxy     :     0.026049
 63 H s       :     0.605774  s :     0.605774
      pz      :     0.142127  p :     0.353076
      px      :     0.130314
      py      :     0.080635
      dz2     :     0.025557  d :     0.096161
      dxz     :     0.024822
      dyz     :     0.014041
      dx2y2   :     0.018237
      dxy     :     0.013506
 64 O s       :     3.214379  s :     3.214379
      pz      :     1.546994  p :     4.510549
      px      :     1.462275
      py      :     1.501281
      dz2     :     0.007259  d :     0.064009
      dxz     :     0.011449
      dyz     :     0.018477
      dx2y2   :     0.022931
      dxy     :     0.003893
      f0      :     0.000869  f :     0.016836
      f+1     :     0.002126
      f-1     :     0.002432
      f+2     :     0.004685
      f-2     :     0.000359
      f+3     :     0.004107
      f-3     :     0.002257
 65 H s       :     0.627520  s :     0.627520
      pz      :     0.110038  p :     0.399828
      px      :     0.185784
      py      :     0.104006
      dz2     :     0.011744  d :     0.106629
      dxz     :     0.032431
      dyz     :     0.002758
      dx2y2   :     0.028208
      dxy     :     0.031488
 66 H s       :     0.605741  s :     0.605741
      pz      :     0.124764  p :     0.345729
      px      :     0.080765
      py      :     0.140199
      dz2     :     0.022938  d :     0.090422
      dxz     :     0.010957
      dyz     :     0.024276
      dx2y2   :     0.016410
      dxy     :     0.015840
 67 O s       :     3.254581  s :     3.254581
      pz      :     1.315202  p :     4.512705
      px      :     1.670051
      py      :     1.527451
      dz2     :     0.017763  d :     0.087546
      dxz     :     0.004843
      dyz     :     0.042274
      dx2y2   :     0.006653
      dxy     :     0.016014
      f0      :     0.001109  f :     0.019682
      f+1     :     0.001554
      f-1     :     0.008274
      f+2     :     0.004870
      f-2     :     0.001493
      f+3     :     0.000505
      f-3     :     0.001877
 68 H s       :     0.600716  s :     0.600716
      pz      :     0.112161  p :     0.331130
      px      :     0.097238
      py      :     0.121731
      dz2     :     0.020990  d :     0.084211
      dxz     :     0.018596
      dyz     :     0.025512
      dx2y2   :     0.009127
      dxy     :     0.009986
 69 H s       :     0.584965  s :     0.584965
      pz      :     0.180364  p :     0.466445
      px      :     0.105252
      py      :     0.180830
      dz2     :     0.021606  d :     0.091341
      dxz     :     0.016945
      dyz     :     0.025338
      dx2y2   :     0.013091
      dxy     :     0.014360
 70 O s       :     3.174712  s :     3.174712
      pz      :     1.334117  p :     4.371053
      px      :     1.629100
      py      :     1.407836
      dz2     :     0.036409  d :     0.109485
      dxz     :     0.015089
      dyz     :     0.023521
      dx2y2   :     0.020174
      dxy     :     0.014293
      f0      :     0.007364  f :     0.020796
      f+1     :     0.002108
      f-1     :     0.001971
      f+2     :     0.002320
      f-2     :     0.002930
      f+3     :     0.001193
      f-3     :     0.002910
 71 H s       :     0.592464  s :     0.592464
      pz      :     0.071524  p :     0.328885
      px      :     0.095890
      py      :     0.161471
      dz2     :     0.013753  d :     0.088108
      dxz     :     0.004302
      dyz     :     0.021148
      dx2y2   :     0.022499
      dxy     :     0.026406
 72 H s       :     0.633119  s :     0.633119
      pz      :     0.179490  p :     0.391027
      px      :     0.120601
      py      :     0.090936
      dz2     :     0.035360  d :     0.106403
      dxz     :     0.039187
      dyz     :     0.031205
      dx2y2   :     0.000412
      dxy     :     0.000239
 73 O s       :     3.197843  s :     3.197843
      pz      :     1.545855  p :     4.520111
      px      :     1.643903
      py      :     1.330353
      dz2     :     0.006004  d :     0.071333
      dxz     :     0.007782
      dyz     :     0.034337
      dx2y2   :     0.013326
      dxy     :     0.009885
      f0      :     0.002331  f :     0.016118
      f+1     :     0.000868
      f-1     :     0.003908
      f+2     :     0.003133
      f-2     :     0.002297
      f+3     :     0.001500
      f-3     :     0.002081
 74 H s       :     0.597391  s :     0.597391
      pz      :     0.180417  p :     0.461859
      px      :     0.131477
      py      :     0.149965
      dz2     :     0.023179  d :     0.092993
      dxz     :     0.017871
      dyz     :     0.022365
      dx2y2   :     0.014585
      dxy     :     0.014993
 75 H s       :     0.637901  s :     0.637901
      pz      :     0.129299  p :     0.405308
      px      :     0.124723
      py      :     0.151287
      dz2     :     0.013708  d :     0.107800
      dxz     :     0.008215
      dyz     :     0.031754
      dx2y2   :     0.023627
      dxy     :     0.030496
 76 O s       :     3.237023  s :     3.237023
      pz      :     1.681655  p :     4.538560
      px      :     1.358121
      py      :     1.498784
      dz2     :     0.008317  d :     0.061814
      dxz     :     0.005040
      dyz     :     0.005506
      dx2y2   :     0.019216
      dxy     :     0.023735
      f0      :     0.001491  f :     0.016170
      f+1     :     0.001888
      f-1     :     0.001022
      f+2     :     0.000826
      f-2     :     0.000957
      f+3     :     0.006198
      f-3     :     0.003787
 77 H s       :     0.620359  s :     0.620359
      pz      :     0.113727  p :     0.374810
      px      :     0.159330
      py      :     0.101754
      dz2     :     0.010668  d :     0.097822
      dxz     :     0.031256
      dyz     :     0.003292
      dx2y2   :     0.022623
      dxy     :     0.029984
 78 H s       :     0.610692  s :     0.610692
      pz      :     0.110211  p :     0.383255
      px      :     0.094362
      py      :     0.178682
      dz2     :     0.010013  d :     0.086256
      dxz     :     0.007637
      dyz     :     0.022393
      dx2y2   :     0.026067
      dxy     :     0.020146
 79 O s       :     3.215071  s :     3.215071
      pz      :     1.509798  p :     4.471358
      px      :     1.665811
      py      :     1.295749
      dz2     :     0.003793  d :     0.068527
      dxz     :     0.002719
      dyz     :     0.043591
      dx2y2   :     0.014555
      dxy     :     0.003869
      f0      :     0.002331  f :     0.017929
      f+1     :     0.000204
      f-1     :     0.006108
      f+2     :     0.006059
      f-2     :     0.001360
      f+3     :     0.001249
      f-3     :     0.000618
 80 H s       :     0.641573  s :     0.641573
      pz      :     0.172611  p :     0.431751
      px      :     0.130890
      py      :     0.128250
      dz2     :     0.029044  d :     0.109418
      dxz     :     0.020161
      dyz     :     0.026051
      dx2y2   :     0.013721
      dxy     :     0.020442
 81 H s       :     0.603806  s :     0.603806
      pz      :     0.122928  p :     0.343995
      px      :     0.106484
      py      :     0.114583
      dz2     :     0.015739  d :     0.088553
      dxz     :     0.010272
      dyz     :     0.026008
      dx2y2   :     0.016332
      dxy     :     0.020202
 82 O s       :     3.188452  s :     3.188452
      pz      :     1.433593  p :     4.517786
      px      :     1.569930
      py      :     1.514263
      dz2     :     0.006221  d :     0.064647
      dxz     :     0.017817
      dyz     :     0.020420
      dx2y2   :     0.016422
      dxy     :     0.003768
      f0      :     0.002508  f :     0.015454
      f+1     :     0.001873
      f-1     :     0.000608
      f+2     :     0.005845
      f-2     :     0.001197
      f+3     :     0.001291
      f-3     :     0.002132
 83 H s       :     0.633115  s :     0.633115
      pz      :     0.141913  p :     0.407766
      px      :     0.159021
      py      :     0.106832
      dz2     :     0.030844  d :     0.110538
      dxz     :     0.025890
      dyz     :     0.019663
      dx2y2   :     0.017563
      dxy     :     0.016578
 84 H s       :     0.614979  s :     0.614979
      pz      :     0.106120  p :     0.360797
      px      :     0.092733
      py      :     0.161944
      dz2     :     0.020044  d :     0.093702
      dxz     :     0.010275
      dyz     :     0.024487
      dx2y2   :     0.019231
      dxy     :     0.019666
 85 O s       :     3.247570  s :     3.247570
      pz      :     1.519109  p :     4.578424
      px      :     1.485840
      py      :     1.573476
      dz2     :     0.001860  d :     0.077487
      dxz     :     0.023340
      dyz     :     0.023733
      dx2y2   :     0.003665
      dxy     :     0.024888
      f0      :     0.002821  f :     0.015825
      f+1     :     0.000893
      f-1     :     0.000678
      f+2     :     0.000603
      f-2     :     0.006427
      f+3     :     0.002462
      f-3     :     0.001941
 86 H s       :     0.629143  s :     0.629143
      pz      :     0.109458  p :     0.358892
      px      :     0.120118
      py      :     0.129316
      dz2     :     0.018182  d :     0.088771
      dxz     :     0.015610
      dyz     :     0.016903
      dx2y2   :     0.018363
      dxy     :     0.019714
 87 H s       :     0.584917  s :     0.584917
      pz      :     0.167640  p :     0.482165
      px      :     0.149990
      py      :     0.164535
      dz2     :     0.019348  d :     0.089453
      dxz     :     0.015766
      dyz     :     0.019243
      dx2y2   :     0.016574
      dxy     :     0.018523
 88 O s       :     3.194639  s :     3.194639
      pz      :     1.519452  p :     4.467501
      px      :     1.577244
      py      :     1.370805
      dz2     :     0.019970  d :     0.090723
      dxz     :     0.010037
      dyz     :     0.024837
      dx2y2   :     0.012062
      dxy     :     0.023817
      f0      :     0.001526  f :     0.020204
      f+1     :     0.002534
      f-1     :     0.004953
      f+2     :     0.001619
      f-2     :     0.004438
      f+3     :     0.002787
      f-3     :     0.002347
 89 H s       :     0.615915  s :     0.615915
      pz      :     0.173436  p :     0.432784
      px      :     0.123546
      py      :     0.135802
      dz2     :     0.031729  d :     0.102919
      dxz     :     0.018885
      dyz     :     0.022362
      dx2y2   :     0.012894
      dxy     :     0.017048
 90 H s       :     0.612657  s :     0.612657
      pz      :     0.100624  p :     0.366617
      px      :     0.145061
      py      :     0.120932
      dz2     :     0.008439  d :     0.096362
      dxz     :     0.013297
      dyz     :     0.019472
      dx2y2   :     0.030852
      dxy     :     0.024302
 91 O s       :     3.153401  s :     3.153401
      pz      :     1.392735  p :     4.456108
      px      :     1.435724
      py      :     1.627650
      dz2     :     0.022271  d :     0.072134
      dxz     :     0.017867
      dyz     :     0.011212
      dx2y2   :     0.016518
      dxy     :     0.004267
      f0      :     0.003952  f :     0.015166
      f+1     :     0.001048
      f-1     :     0.003675
      f+2     :     0.002091
      f-2     :     0.001064
      f+3     :     0.002384
      f-3     :     0.000952
 92 H s       :     0.637258  s :     0.637258
      pz      :     0.094868  p :     0.395767
      px      :     0.179111
      py      :     0.121788
      dz2     :     0.016359  d :     0.105558
      dxz     :     0.025635
      dyz     :     0.005815
      dx2y2   :     0.025322
      dxy     :     0.032428
 93 H s       :     0.639049  s :     0.639049
      pz      :     0.182929  p :     0.425255
      px      :     0.098553
      py      :     0.143773
      dz2     :     0.037419  d :     0.112606
      dxz     :     0.029597
      dyz     :     0.035550
      dx2y2   :     0.005760
      dxy     :     0.004279
 94 O s       :     3.137528  s :     3.137528
      pz      :     1.328605  p :     4.354182
      px      :     1.453363
      py      :     1.572213
      dz2     :     0.031357  d :     0.105419
      dxz     :     0.023484
      dyz     :     0.016438
      dx2y2   :     0.014170
      dxy     :     0.019970
      f0      :     0.004142  f :     0.018293
      f+1     :     0.001971
      f-1     :     0.003808
      f+2     :     0.002903
      f-2     :     0.002073
      f+3     :     0.001874
      f-3     :     0.001522
 95 H s       :     0.627076  s :     0.627076
      pz      :     0.201518  p :     0.447457
      px      :     0.108287
      py      :     0.137652
      dz2     :     0.032131  d :     0.109391
      dxz     :     0.033570
      dyz     :     0.034602
      dx2y2   :     0.005086
      dxy     :     0.004002
 96 H s       :     0.638882  s :     0.638882
      pz      :     0.104697  p :     0.409553
      px      :     0.175536
      py      :     0.129320
      dz2     :     0.023452  d :     0.113262
      dxz     :     0.023835
      dyz     :     0.012534
      dx2y2   :     0.024735
      dxy     :     0.028706
 97 O s       :     3.162720  s :     3.162720
      pz      :     1.579624  p :     4.345584
      px      :     1.436157
      py      :     1.329803
      dz2     :     0.030249  d :     0.134742
      dxz     :     0.015031
      dyz     :     0.019685
      dx2y2   :     0.028577
      dxy     :     0.041200
      f0      :     0.003854  f :     0.025314
      f+1     :     0.002399
      f-1     :     0.001568
      f+2     :     0.002688
      f-2     :     0.003778
      f+3     :     0.003278
      f-3     :     0.007749
 98 H s       :     0.593257  s :     0.593257
      pz      :     0.101392  p :     0.400388
      px      :     0.199371
      py      :     0.099624
      dz2     :     0.009195  d :     0.091546
      dxz     :     0.025804
      dyz     :     0.006837
      dx2y2   :     0.028560
      dxy     :     0.021151
 99 H s       :     0.612610  s :     0.612610
      pz      :     0.115826  p :     0.372166
      px      :     0.093045
      py      :     0.163296
      dz2     :     0.013317  d :     0.102473
      dxz     :     0.002694
      dyz     :     0.033500
      dx2y2   :     0.022892
      dxy     :     0.030070
100 O s       :     3.173572  s :     3.173572
      pz      :     1.603989  p :     4.483856
      px      :     1.543941
      py      :     1.335927
      dz2     :     0.008050  d :     0.071065
      dxz     :     0.006947
      dyz     :     0.017435
      dx2y2   :     0.018438
      dxy     :     0.020196
      f0      :     0.002308  f :     0.015573
      f+1     :     0.000321
      f-1     :     0.000206
      f+2     :     0.004424
      f-2     :     0.003757
      f+3     :     0.000236
      f-3     :     0.004321
101 H s       :     0.638023  s :     0.638023
      pz      :     0.131209  p :     0.387506
      px      :     0.104337
      py      :     0.151960
      dz2     :     0.016550  d :     0.103504
      dxz     :     0.005583
      dyz     :     0.031362
      dx2y2   :     0.021506
      dxy     :     0.028503
102 H s       :     0.625168  s :     0.625168
      pz      :     0.137495  p :     0.451777
      px      :     0.183772
      py      :     0.130510
      dz2     :     0.016308  d :     0.104117
      dxz     :     0.020926
      dyz     :     0.016047
      dx2y2   :     0.030753
      dxy     :     0.020083
103 O s       :     3.203375  s :     3.203375
      pz      :     1.553045  p :     4.409355
      px      :     1.340919
      py      :     1.515392
      dz2     :     0.023864  d :     0.110869
      dxz     :     0.019718
      dyz     :     0.019878
      dx2y2   :     0.020327
      dxy     :     0.027083
      f0      :     0.001918  f :     0.022564
      f+1     :     0.003452
      f-1     :     0.002410
      f+2     :     0.001707
      f-2     :     0.005063
      f+3     :     0.001806
      f-3     :     0.006208
104 H s       :     0.595553  s :     0.595553
      pz      :     0.159227  p :     0.414099
      px      :     0.125970
      py      :     0.128902
      dz2     :     0.026346  d :     0.097317
      dxz     :     0.019016
      dyz     :     0.018292
      dx2y2   :     0.015697
      dxy     :     0.017966
105 H s       :     0.607178  s :     0.607178
      pz      :     0.094768  p :     0.346034
      px      :     0.123493
      py      :     0.127772
      dz2     :     0.008280  d :     0.092139
      dxz     :     0.021149
      dyz     :     0.009619
      dx2y2   :     0.026693
      dxy     :     0.026399
106 O s       :     3.154570  s :     3.154570
      pz      :     1.453843  p :     4.376519
      px      :     1.411299
      py      :     1.511377
      dz2     :     0.022589  d :     0.129047
      dxz     :     0.034701
      dyz     :     0.036428
      dx2y2   :     0.014187
      dxy     :     0.021142
      f0      :     0.002707  f :     0.023896
      f+1     :     0.005087
      f-1     :     0.005563
      f+2     :     0.002398
      f-2     :     0.005426
      f+3     :     0.001342
      f-3     :     0.001373
107 H s       :     0.606556  s :     0.606556
      pz      :     0.189582  p :     0.421511
      px      :     0.118656
      py      :     0.113273
      dz2     :     0.029986  d :     0.103507
      dxz     :     0.023855
      dyz     :     0.021927
      dx2y2   :     0.015083
      dxy     :     0.012655
108 H s       :     0.595447  s :     0.595447
      pz      :     0.156886  p :     0.445558
      px      :     0.154775
      py      :     0.133897
      dz2     :     0.016775  d :     0.101104
      dxz     :     0.023133
      dyz     :     0.016803
      dx2y2   :     0.026234
      dxy     :     0.018158
109 O s       :     3.209392  s :     3.209392
      pz      :     1.297777  p :     4.468783
      px      :     1.514554
      py      :     1.656452
      dz2     :     0.022045  d :     0.084510
      dxz     :     0.033726
      dyz     :     0.007333
      dx2y2   :     0.013524
      dxy     :     0.007883
      f0      :     0.000941  f :     0.018855
      f+1     :     0.008686
      f-1     :     0.001585
      f+2     :     0.002787
      f-2     :     0.002996
      f+3     :     0.001066
      f-3     :     0.000794
110 H s       :     0.600008  s :     0.600008
      pz      :     0.163579  p :     0.382793
      px      :     0.120269
      py      :     0.098944
      dz2     :     0.022808  d :     0.085776
      dxz     :     0.026476
      dyz     :     0.021977
      dx2y2   :     0.007027
      dxy     :     0.007489
111 H s       :     0.630116  s :     0.630116
      pz      :     0.114377  p :     0.379275
      px      :     0.138309
      py      :     0.126589
      dz2     :     0.024285  d :     0.101114
      dxz     :     0.025203
      dyz     :     0.021062
      dx2y2   :     0.015540
      dxy     :     0.015024
112 O s       :     3.168457  s :     3.168457
      pz      :     1.367610  p :     4.429220
      px      :     1.556087
      py      :     1.505524
      dz2     :     0.010597  d :     0.095130
      dxz     :     0.035563
      dyz     :     0.025640
      dx2y2   :     0.011630
      dxy     :     0.011701
      f0      :     0.002518  f :     0.017908
      f+1     :     0.004499
      f-1     :     0.000441
      f+2     :     0.003053
      f-2     :     0.004569
      f+3     :     0.001814
      f-3     :     0.001015
113 H s       :     0.620622  s :     0.620622
      pz      :     0.125883  p :     0.415634
      px      :     0.115732
      py      :     0.174020
      dz2     :     0.021451  d :     0.100249
      dxz     :     0.015117
      dyz     :     0.021078
      dx2y2   :     0.021539
      dxy     :     0.021065
114 H s       :     0.624174  s :     0.624174
      pz      :     0.141984  p :     0.372446
      px      :     0.135609
      py      :     0.094853
      dz2     :     0.029924  d :     0.098932
      dxz     :     0.027879
      dyz     :     0.021814
      dx2y2   :     0.010094
      dxy     :     0.009220
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.5267     6.0000    -0.5267     3.5085     3.5085    -0.0000
  1 H      0.7982     1.0000     0.2018     0.9394     0.9394    -0.0000
  2 H      0.8156     1.0000     0.1844     0.9587     0.9587    -0.0000
  3 C      5.8158     6.0000     0.1842     2.9799     2.9799    -0.0000
  4 H      0.8540     1.0000     0.1460     1.0046     1.0046    -0.0000
  5 H      0.8575     1.0000     0.1425     0.9706     0.9706    -0.0000
  6 C      6.3489     6.0000    -0.3489     3.7001     3.7001    -0.0000
  7 H      0.8019     1.0000     0.1981     0.9648     0.9648    -0.0000
  8 H      0.8231     1.0000     0.1769     0.9639     0.9639    -0.0000
  9 C      6.3901     6.0000    -0.3901     3.6973     3.6973    -0.0000
 10 H      0.7699     1.0000     0.2301     0.9131     0.9131    -0.0000
 11 H      0.7874     1.0000     0.2126     0.9748     0.9748    -0.0000
 12 O      8.5278     8.0000    -0.5278     1.7587     1.7587     0.0000
 13 H      0.7806     1.0000     0.2194     1.0260     1.0260    -0.0000
 14 O      8.4827     8.0000    -0.4827     1.9598     1.9598    -0.0000
 15 H      0.7436     1.0000     0.2564     0.9800     0.9800    -0.0000
 16 O      8.5550     8.0000    -0.5550     2.2631     2.2631     0.0000
 17 H      0.6819     1.0000     0.3181     0.9071     0.9071    -0.0000
 18 H      0.7487     1.0000     0.2513     0.9799     0.9799     0.0000
 19 O      8.4436     8.0000    -0.4436     2.0842     2.0842     0.0000
 20 H      0.8279     1.0000     0.1721     1.0520     1.0520     0.0000
 21 H      0.7727     1.0000     0.2273     0.9950     0.9950     0.0000
 22 O      8.5084     8.0000    -0.5084     2.0239     2.0239    -0.0000
 23 H      0.7930     1.0000     0.2070     0.9984     0.9984    -0.0000
 24 H      0.6845     1.0000     0.3155     0.9198     0.9198    -0.0000
 25 O      8.5098     8.0000    -0.5098     2.0415     2.0415    -0.0000
 26 H      0.7002     1.0000     0.2998     0.9496     0.9496     0.0000
 27 H      0.8160     1.0000     0.1840     1.0265     1.0265    -0.0000
 28 O      8.4374     8.0000    -0.4374     1.9443     1.9443     0.0000
 29 H      0.8122     1.0000     0.1878     1.0188     1.0188    -0.0000
 30 H      0.7472     1.0000     0.2528     0.9682     0.9682     0.0000
 31 O      8.5637     8.0000    -0.5637     1.8404     1.8404     0.0000
 32 H      0.7552     1.0000     0.2448     0.9625     0.9625     0.0000
 33 H      0.6872     1.0000     0.3128     0.9375     0.9375     0.0000
 34 O      8.5426     8.0000    -0.5426     1.9258     1.9258    -0.0000
 35 H      0.7402     1.0000     0.2598     0.9903     0.9903     0.0000
 36 H      0.7065     1.0000     0.2935     0.9970     0.9970    -0.0000
 37 O      8.6400     8.0000    -0.6400     1.8074     1.8074     0.0000
 38 H      0.7153     1.0000     0.2847     0.9350     0.9350     0.0000
 39 H      0.6950     1.0000     0.3050     0.9344     0.9344     0.0000
 40 O      8.5871     8.0000    -0.5871     1.8452     1.8452    -0.0000
 41 H      0.7524     1.0000     0.2476     1.0044     1.0044    -0.0000
 42 H      0.7161     1.0000     0.2839     0.9493     0.9493     0.0000
 43 O      8.5393     8.0000    -0.5393     1.8512     1.8512    -0.0000
 44 H      0.7649     1.0000     0.2351     0.9691     0.9691    -0.0000
 45 H      0.6966     1.0000     0.3034     0.9282     0.9282     0.0000
 46 O      8.4826     8.0000    -0.4826     2.0152     2.0152    -0.0000
 47 H      0.6792     1.0000     0.3208     0.9279     0.9279    -0.0000
 48 H      0.8248     1.0000     0.1752     1.0655     1.0655    -0.0000
 49 O      8.5418     8.0000    -0.5418     2.0054     2.0054    -0.0000
 50 H      0.7091     1.0000     0.2909     0.9263     0.9263    -0.0000
 51 H      0.7006     1.0000     0.2994     0.9343     0.9343    -0.0000
 52 O      8.5817     8.0000    -0.5817     1.8478     1.8478    -0.0000
 53 H      0.7649     1.0000     0.2351     0.9677     0.9677    -0.0000
 54 H      0.7094     1.0000     0.2906     0.9689     0.9689    -0.0000
 55 O      8.5950     8.0000    -0.5950     1.8448     1.8448    -0.0000
 56 H      0.7135     1.0000     0.2865     0.9719     0.9719     0.0000
 57 H      0.7016     1.0000     0.2984     0.9640     0.9640    -0.0000
 58 O      8.5154     8.0000    -0.5154     1.8900     1.8900    -0.0000
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581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0488 B(  0-C ,  2-H ) :   1.0801 B(  0-C ,  3-C ) :   0.4619 
B(  0-C , 14-O ) :   0.8899 B(  0-C , 25-O ) :  -0.2427 B(  3-C ,  4-H ) :   1.0196 
B(  3-C ,  5-H ) :   0.9856 B(  3-C ,  6-C ) :   0.6866 B(  3-C ,  9-C ) :   0.1183 
B(  3-C , 14-O ) :  -0.1120 B(  3-C , 25-O ) :   0.1091 B(  6-C ,  7-H ) :   0.9969 
B(  6-C ,  8-H ) :   1.0039 B(  6-C ,  9-C ) :   0.7264 B(  9-C , 10-H ) :   0.9998 
B(  9-C , 11-H ) :   1.0057 B(  9-C , 12-O ) :   0.7988 B( 12-O , 13-H ) :   0.9477 
B( 14-O , 15-H ) :   0.9991 B( 14-O , 25-O ) :   0.1800 B( 16-O , 17-H ) :   0.9690 
B( 16-O , 18-H ) :   0.9677 B( 16-O , 58-O ) :   0.1176 B( 19-O , 20-H ) :   1.0078 
B( 19-O , 21-H ) :   0.9374 B( 22-O , 23-H ) :   0.9786 B( 22-O , 24-H ) :   0.9100 
B( 25-O , 26-H ) :   0.9320 B( 25-O , 27-H ) :   1.0025 B( 28-O , 29-H ) :   0.9678 
B( 28-O , 30-H ) :   0.9224 B( 31-O , 32-H ) :   0.9169 B( 31-O , 33-H ) :   0.9239 
B( 34-O , 35-H ) :   0.9689 B( 34-O , 36-H ) :   0.9316 B( 37-O , 38-H ) :   0.8556 
B( 37-O , 39-H ) :   0.9223 B( 40-O , 41-H ) :   0.9353 B( 40-O , 42-H ) :   0.8899 
B( 43-O , 44-H ) :   0.9319 B( 43-O , 45-H ) :   0.9177 B( 46-O , 47-H ) :   0.8925 
B( 46-O , 48-H ) :   1.0505 B( 49-O , 50-H ) :   0.9444 B( 49-O , 51-H ) :   0.9396 
B( 52-O , 53-H ) :   0.9205 B( 52-O , 54-H ) :   0.8784 B( 55-O , 56-H ) :   0.9249 
B( 55-O , 57-H ) :   0.9509 B( 58-O , 59-H ) :   0.9638 B( 58-O , 60-H ) :   0.9200 
B( 61-O , 62-H ) :   0.8155 B( 61-O , 63-H ) :   0.9171 B( 64-O , 65-H ) :   0.9695 
B( 64-O , 66-H ) :   0.9141 B( 67-O , 68-H ) :   0.9248 B( 67-O , 69-H ) :   0.8188 
B( 70-O , 71-H ) :   0.8792 B( 70-O , 72-H ) :   0.9294 B( 73-O , 74-H ) :   0.8558 
B( 73-O , 75-H ) :   0.9314 B( 76-O , 77-H ) :   0.9393 B( 76-O , 78-H ) :   0.8655 
B( 79-O , 80-H ) :   0.9746 B( 79-O , 81-H ) :   0.9310 B( 82-O , 83-H ) :   0.9184 
B( 82-O , 84-H ) :   0.8773 B( 85-O , 86-H ) :   0.9351 B( 85-O , 87-H ) :   0.8650 
B( 88-O , 89-H ) :   0.9452 B( 88-O , 90-H ) :   0.9706 B( 91-O , 92-H ) :   0.9843 
B( 91-O , 93-H ) :   0.9929 B( 94-O , 95-H ) :   0.9257 B( 94-O , 96-H ) :   0.9784 
B( 97-O , 98-H ) :   0.9089 B( 97-O , 99-H ) :   0.9371 B(100-O ,101-H ) :   1.0001 
B(100-O ,102-H ) :   0.9419 B(103-O ,104-H ) :   0.8589 B(103-O ,105-H ) :   0.9442 
B(106-O ,107-H ) :   0.9389 B(106-O ,108-H ) :   0.9113 B(109-O ,110-H ) :   0.8870 
B(109-O ,111-H ) :   0.9576 B(112-O ,113-H ) :   0.9179 B(112-O ,114-H ) :   0.9269 


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

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

Total SCF time: 0 days 0 hours 13 min 37 sec 

Total time                  ....     817.807 sec
Sum of individual times     ....     796.516 sec  ( 97.4%)

Fock matrix formation       ....     716.281 sec  ( 87.6%)
  Split-RI-J                ....      56.349 sec  (  7.9% of F)
  Chain of spheres X        ....     611.670 sec  ( 85.4% of F)
  XC integration            ....      38.616 sec  (  5.4% of F)
    Basis function eval.    ....       6.998 sec  ( 18.1% of XC)
    Density eval.           ....      16.771 sec  ( 43.4% of XC)
    XC-Functional eval.     ....       0.330 sec  (  0.9% of XC)
    XC-Potential eval.      ....       9.345 sec  ( 24.2% of XC)
Diagonalization             ....      12.640 sec  (  1.5%)
Density matrix formation    ....       2.560 sec  (  0.3%)
Population analysis         ....       4.313 sec  (  0.5%)
Initial guess               ....       6.767 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.483 sec  (  1.6%)
SOSCF solution              ....      15.230 sec  (  1.9%)
Grid generation             ....      25.241 sec  (  3.1%)

Maximum memory used throughout the entire SCF-calculation: 1272.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2995.241997959472
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  622
Basis set dimensions             ... 2858
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 ( 27.7 sec)
RI-J gradient            (SHARK) ... done ( 12.5 sec)
COSX-gradient                    ... done (166.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1521 FIXED CARTESIAN COORDINATES
   1   C   :   -0.013761195    0.021040917    0.021767856
   2   H   :   -0.006308169   -0.005968476    0.004239010
   3   H   :   -0.001150462   -0.012084581   -0.002008955
   4   C   :    0.010027745    0.043486817   -0.025397165
   5   H   :   -0.002783106    0.009142967    0.011904512
   6   H   :   -0.005818157   -0.026259431   -0.013634514
   7   C   :    0.008748662    0.012521384   -0.024924123
   8   H   :    0.004313791   -0.005859409    0.002214510
   9   H   :   -0.001610810    0.003150502    0.017465459
  10   C   :    0.019956164   -0.016585787    0.012550384
  11   H   :   -0.022028435   -0.006858231    0.004559915
  12   H   :   -0.006672216    0.002160437    0.001539689
  13   O   :    0.003571882    0.014807510   -0.022591353
  14   H   :    0.008831384   -0.000753730    0.025989723
  15   O   :    0.016188171   -0.002784134   -0.015214453
  16   H   :    0.004476159   -0.013019488    0.006805001
  17   O   :   -0.009610602   -0.038444826   -0.014812428
  18   H   :    0.010637879    0.006599803   -0.006541541
  19   H   :    0.000522557    0.027222533    0.017928255
  20   O   :    0.012366436   -0.031906546    0.011157488
  21   H   :   -0.029223613    0.023814905    0.005069634
  22   H   :    0.022122560    0.008672109   -0.018543875
  23   O   :   -0.003010194    0.001435980   -0.020288402
  24   H   :    0.003618163    0.002369252    0.011390280
  25   H   :    0.004987882   -0.000192906    0.000716707
  26   O   :    0.013186945    0.032919841    0.013871013
  27   H   :   -0.019617076   -0.020394959   -0.010489786
  28   H   :    0.015845711   -0.002838121    0.006686609
  29   O   :    0.012730302   -0.001557023   -0.010317486
  30   H   :   -0.003148590   -0.001107372    0.018519953
  31   H   :   -0.011070881   -0.000337753   -0.011236785
  32   O   :   -0.025666099    0.004655743    0.034558289
  33   H   :    0.023952362   -0.004355345   -0.013237384
  34   H   :   -0.000765812   -0.003426138   -0.013674158
  35   O   :    0.017658336   -0.015025851   -0.021112300
  36   H   :   -0.007311733    0.003504823    0.005319912
  37   H   :   -0.006657420    0.004926092   -0.001646650
  38   O   :   -0.021438615   -0.038183832   -0.020110134
  39   H   :    0.023956704    0.027684597   -0.000998626
  40   H   :   -0.007077491    0.005303178    0.016770771
  41   O   :    0.003423068    0.005356447    0.015840107
  42   H   :    0.010170359    0.000068678    0.002836785
  43   H   :    0.000466093   -0.011326473   -0.003531284
  44   O   :    0.005952372    0.047332442    0.020397000
  45   H   :    0.001097601   -0.047045074   -0.028570307
  46   H   :   -0.009810363   -0.007646411    0.016841926
  47   O   :   -0.068548787   -0.061157608   -0.014745790
  48   H   :    0.001640828    0.007319542    0.014535028
  49   H   :    0.061978933    0.052265872    0.010826676
  50   O   :   -0.004808447   -0.010984125    0.009998303
  51   H   :    0.009219774   -0.007273808   -0.016620896
  52   H   :   -0.013410232    0.036099831   -0.006617292
  53   O   :   -0.013121032   -0.016102085    0.001835182
  54   H   :    0.006829176    0.009270739   -0.009007045
  55   H   :   -0.001486832   -0.001131252    0.008580175
  56   O   :   -0.002539385    0.002583282    0.003556980
  57   H   :    0.022792602    0.008411367    0.006119628
  58   H   :   -0.000096353   -0.013311854   -0.011914694
  59   O   :    0.010487252   -0.010121447    0.066616125
  60   H   :   -0.000554040   -0.001239490   -0.062434889
  61   H   :   -0.003446345    0.012496963   -0.003450563
  62   O   :   -0.007238074   -0.016087926   -0.001371571
  63   H   :   -0.003975374    0.003170721   -0.006787642
  64   H   :   -0.004976541   -0.003646901   -0.003986472
  65   O   :   -0.032952355   -0.024586299    0.016414661
  66   H   :    0.033774314    0.005785557   -0.009203686
  67   H   :    0.004177012    0.007881270   -0.018953006
  68   O   :   -0.019073024    0.038236756    0.026332224
  69   H   :    0.005128875   -0.025491172   -0.018034158
  70   H   :    0.006115474   -0.018364775    0.002674537
  71   O   :   -0.004648889   -0.022646138    0.036908711
  72   H   :   -0.013900739    0.014710892   -0.017706770
  73   H   :    0.002006448   -0.006363290   -0.027701028
  74   O   :    0.000703656   -0.033550897   -0.011399685
  75   H   :    0.003332685    0.009681381   -0.011144041
  76   H   :    0.005076560    0.034807888    0.011393433
  77   O   :    0.023964337   -0.025687188    0.008254561
  78   H   :   -0.006199008    0.003996918    0.000877329
  79   H   :   -0.019084574    0.029674519   -0.004409645
  80   O   :   -0.003490521    0.051057957    0.004182888
  81   H   :   -0.000950856   -0.031582603    0.019863651
  82   H   :    0.002792316   -0.010732488   -0.018465969
  83   O   :    0.039686798    0.005528607    0.044717115
  84   H   :   -0.028846387   -0.009060430   -0.037897709
  85   H   :   -0.003549503    0.011314183   -0.014470393
  86   O   :    0.017147871   -0.007183519    0.005595593
  87   H   :   -0.027060646    0.013571096   -0.014409591
  88   H   :    0.014097983    0.013832573    0.016667984
  89   O   :    0.004790990   -0.025297671    0.004585209
  90   H   :    0.001701204    0.020055233   -0.005472520
  91   H   :    0.007566035   -0.000111085    0.009986464
  92   O   :   -0.029323490   -0.034170958    0.050656530
  93   H   :    0.021909526    0.007389574    0.000958549
  94   H   :    0.000166828    0.017678769   -0.041089050
  95   O   :   -0.044331951    0.023375517    0.008698853
  96   H   :    0.000139029   -0.012255652   -0.038129578
  97   H   :    0.044220682   -0.013705716    0.029811350
  98   O   :   -0.020868503    0.009562859   -0.004824343
  99   H   :    0.006375321   -0.003920594   -0.008136674
 100   H   :   -0.002770513   -0.020369076    0.016024444
 101   O   :   -0.027656921   -0.001982642    0.031754612
 102   H   :    0.000970032   -0.011508700   -0.009017103
 103   H   :    0.017125771    0.011596194   -0.008887119
 104   O   :    0.021042221   -0.028748384    0.003139745
 105   H   :   -0.010210860    0.008059165    0.001997717
 106   H   :   -0.009574865    0.016622709   -0.012192333
 107   O   :   -0.005255860   -0.001508465    0.000056667
 108   H   :    0.013479396   -0.011740026   -0.006658293
 109   H   :   -0.013978029    0.002764122    0.002285514
 110   O   :    0.007914315    0.004306775    0.029722576
 111   H   :   -0.015377580   -0.004073854   -0.025533248
 112   H   :    0.008912974    0.002278014   -0.000292186
 113   O   :    0.006398708   -0.008276604   -0.004428363
 114   H   :   -0.006040962    0.005338530   -0.000416357
 115   H   :   -0.006322938    0.003808395   -0.001612227
 116   Q   :    0.102575526    0.065949042   -0.253596167
 117   Q   :   -0.235827833   -0.153573147    0.029257239
 118   Q   :    0.127959453    0.082894058    0.224118643
 119   Q   :   -0.170114078    0.160417763   -0.113227902
 120   Q   :    0.036872746   -0.046645938    0.241087360
 121   Q   :    0.114180188   -0.112321535   -0.135576850
 122   Q   :   -0.258497356   -0.160565772   -0.036575536
 123   Q   :   -0.025980550    0.305286980    0.162812486
 124   Q   :    0.284069105   -0.138405739   -0.130020957
 125   Q   :   -0.232225045    0.014114794    0.052509295
 126   Q   :    0.147337940   -0.204096456    0.020693946
 127   Q   :    0.090807456    0.179365151   -0.073479038
 128   Q   :   -0.323164886   -0.093352707   -0.071235139
 129   Q   :    0.040275448    0.277176454    0.078728843
 130   Q   :    0.258803517   -0.180938682   -0.006987229
 131   Q   :   -0.157128307   -0.282550575   -0.039376924
 132   Q   :    0.290695849   -0.009062403   -0.060641849
 133   Q   :   -0.126674538    0.301792515    0.108230685
 134   Q   :   -0.271302346   -0.050599209   -0.131319220
 135   Q   :    0.152293457   -0.204685386    0.090734894
 136   Q   :    0.113883193    0.252110723    0.046903796
 137   Q   :    0.222085194   -0.040852152    0.056505198
 138   Q   :   -0.132451614    0.011111245   -0.194025509
 139   Q   :   -0.088331827    0.029402736    0.125398302
 140   Q   :   -0.159595002    0.147013340   -0.205055936
 141   Q   :   -0.081870110   -0.083382550    0.223623249
 142   Q   :    0.253123468   -0.060908144   -0.007288867
 143   Q   :   -0.251625893    0.095036612   -0.010903037
 144   Q   :    0.173775583   -0.048603930   -0.213679610
 145   Q   :    0.080316959   -0.041581842    0.218244280
 146   Q   :   -0.047662389    0.133475501   -0.235388558
 147   Q   :   -0.155964134    0.024456236    0.230275372
 148   Q   :    0.194408048   -0.152336522    0.001031436
 149   Q   :   -0.118109134    0.214579173    0.158335756
 150   Q   :    0.076539612   -0.260579798    0.120157348
 151   Q   :    0.050631419    0.038589763   -0.264125608
 152   Q   :    0.025630206    0.292450048   -0.102325786
 153   Q   :   -0.068044279   -0.224757616   -0.150199182
 154   Q   :    0.048308454   -0.059430315    0.256984087
 155   Q   :    0.232233421   -0.024156539   -0.172661939
 156   Q   :   -0.029642909    0.054349290    0.313624713
 157   Q   :   -0.195733901   -0.028417468   -0.142169058
 158   Q   :    0.058113861    0.157282122    0.240686022
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 438   Q   :    0.092951580   -0.113931493    0.248500413
 439   Q   :   -0.227683013    0.148861071   -0.004922629
 440   Q   :   -0.115271874   -0.024548392   -0.238943890
 441   Q   :    0.249004388   -0.000781818    0.047752477
 442   Q   :   -0.127950508    0.032086314    0.192028196
 443   Q   :    0.262103292    0.110350881    0.083767710
 444   Q   :   -0.050373100   -0.193309506   -0.149434224
 445   Q   :   -0.212464223    0.091976916    0.065980098
 446   Q   :   -0.085857407    0.151380328   -0.211211201
 447   Q   :    0.034117042   -0.292458167    0.003486169
 448   Q   :    0.055742659    0.129930904    0.209453347
 449   Q   :   -0.267355242   -0.027256756    0.036603716
 450   Q   :    0.136536939    0.247842296    0.002590014
 451   Q   :    0.133523918   -0.205798335   -0.043215971
 452   Q   :   -0.216488978   -0.146577407   -0.128095662
 453   Q   :    0.009935036    0.267039306    0.067130919
 454   Q   :    0.202358389   -0.113183059    0.065165194
 455   Q   :   -0.164716916    0.232446425   -0.006871377
 456   Q   :   -0.079891928   -0.267756654    0.090825117
 457   Q   :    0.238057153    0.031199658   -0.080925216
 458   Q   :    0.052959507   -0.095995688    0.267378094
 459   Q   :    0.169505067    0.030070506   -0.217723399
 460   Q   :   -0.215030305    0.064495292   -0.057680228
 461   Q   :    0.121364905    0.272060165    0.061184125
 462   Q   :    0.129474258   -0.172303447   -0.165445431
 463   Q   :   -0.253349508   -0.095492464    0.105003273
 464   Q   :    0.073729079   -0.185341570    0.194441174
 465   Q   :   -0.171163810   -0.059476131   -0.226798827
 466   Q   :    0.093289010    0.244824145    0.021189572
 467   Q   :   -0.054082131    0.249296308    0.052856105
 468   Q   :    0.160623283   -0.182068973    0.141604358
 469   Q   :   -0.105743466   -0.075720660   -0.192573676
 470   Q   :    0.119590996   -0.001924464    0.235079016
 471   Q   :   -0.163088518   -0.193868423   -0.162915974
 472   Q   :    0.039481102    0.202855867   -0.080410437
 473   Q   :   -0.198292216    0.145679537    0.066154669
 474   Q   :    0.226832475   -0.034626623    0.108407009
 475   Q   :   -0.024584270   -0.107741377   -0.172176882
 476   Q   :    0.033436675   -0.087010972    0.248565279
 477   Q   :   -0.162700279   -0.128249042   -0.173146175
 478   Q   :    0.140015222    0.216623265   -0.088847409
 479   Q   :   -0.152013495   -0.171137103   -0.157118455
 480   Q   :    0.242437217    0.092048167   -0.092982863
 481   Q   :   -0.078360576    0.070997693    0.253579111
 482   Q   :   -0.211269020   -0.105750886   -0.102990980
 483   Q   :    0.153847452    0.246031811   -0.106753323
 484   Q   :    0.068514250   -0.136595086    0.205010649
 485   Q   :   -0.203363479    0.006742928   -0.140089196
 486   Q   :   -0.022806004   -0.063134438    0.268729619
 487   Q   :    0.221622287    0.069227475   -0.116034661
 488   Q   :   -0.164815374    0.042613848    0.210581272
 489   Q   :    0.196627042    0.120358756   -0.054774212
 490   Q   :   -0.037326194   -0.175712505   -0.152870130
 491   Q   :   -0.219463643    0.032270528   -0.199945641
 492   Q   :   -0.058739383    0.145940922    0.250660317
 493   Q   :    0.272658999   -0.182907942   -0.047079328
 494   Q   :   -0.229885560    0.110442009   -0.096252580
 495   Q   :    0.024825221   -0.181912937    0.196601004
 496   Q   :    0.208969612    0.076490210   -0.096781536
 497   Q   :   -0.083413913   -0.071723669    0.267305374
 498   Q   :    0.103060558    0.260721998   -0.038633575
 499   Q   :   -0.031901116   -0.192571606   -0.236418834
 500   Q   :    0.025317243   -0.182823224    0.214230960
 501   Q   :    0.050139039    0.287152506   -0.001226013
 502   Q   :   -0.080800965   -0.104874173   -0.221499408
 503   Q   :   -0.070427311    0.270367500    0.123830687
 504   Q   :    0.084107715   -0.239457654    0.142613514
 505   Q   :   -0.018598218   -0.023642881   -0.260924267
 506   Q   :   -0.243531996   -0.108614272   -0.114186501
 507   Q   :    0.066067679    0.259147878    0.025728962
 508   Q   :    0.167098886   -0.143631779    0.074183961
 509   Q   :   -0.208434957    0.196177738    0.052669404
 510   Q   :   -0.015392734   -0.251096690   -0.086408290
 511   Q   :    0.221386756    0.057127301    0.034794697
 512   Q   :    0.294843863   -0.022609683    0.055839912
 513   Q   :   -0.101814996    0.058661329   -0.274193939
 514   Q   :   -0.186755786   -0.040286464    0.214763319
 515   Q   :    0.098508809    0.173345189   -0.262528220
 516   Q   :   -0.137737650    0.117306245    0.180932685
 517   Q   :    0.047340533   -0.282595240    0.083522390
 518   Q   :    0.072318172   -0.252115035   -0.002889275
 519   Q   :    0.135375559    0.203418119    0.034023058
 520   Q   :   -0.206679492    0.062703676   -0.022561854
 521   Q   :    0.227317644   -0.048064646   -0.166267731
 522   Q   :   -0.152005660   -0.202025225    0.123862009
 523   Q   :   -0.077767236    0.239465022    0.039572925
 524   Q   :    0.093649608   -0.250918908   -0.098412641
 525   Q   :    0.141365525    0.277201975   -0.059749240
 526   Q   :   -0.239331686   -0.018582697    0.151824684
 527   Q   :   -0.240575838   -0.070467841   -0.133444404
 528   Q   :    0.239175820   -0.134785710   -0.025407459
 529   Q   :    0.002384066    0.196028344    0.159051148
 530   Q   :    0.019627007    0.129378665   -0.200814253
 531   Q   :   -0.019827509   -0.309863992   -0.003572276
 532   Q   :   -0.004468466    0.167498642    0.213673605
 533   Q   :   -0.115104013   -0.160859582   -0.227192707
 534   Q   :   -0.099473874    0.266107709    0.084667354
 535   Q   :    0.216981698   -0.095507081    0.143212169
 536   Q   :    0.209248425   -0.060506139   -0.135702898
 537   Q   :   -0.258057540    0.085075011   -0.077412882
 538   Q   :    0.053148097   -0.020881946    0.225460073
 539   Q   :    0.100184671   -0.046632763    0.256582391
 540   Q   :   -0.306280152   -0.114095060   -0.092149823
 541   Q   :    0.200282524    0.168606231   -0.163786237
 542   Q   :   -0.215222207    0.056376480   -0.122127123
 543   Q   :    0.219709545   -0.084758042   -0.089427520
 544   Q   :   -0.004990489    0.046475883    0.213975283
 545   Q   :   -0.165748810   -0.241321133    0.008012022
 546   Q   :    0.273468485    0.014660014   -0.019487470
 547   Q   :   -0.105836785    0.235049646    0.022681181
 548   Q   :   -0.231215344   -0.074553708   -0.139483737
 549   Q   :    0.270808081   -0.051928643   -0.104840248
 550   Q   :   -0.035122881    0.123451468    0.249319787
 551   Q   :    0.140906775   -0.003358905    0.190759914
 552   Q   :   -0.233860609    0.113670413   -0.020867427
 553   Q   :    0.081490394   -0.113285585   -0.187905287
 554   Q   :   -0.147894675   -0.252482878    0.131925615
 555   Q   :   -0.138472501    0.283660235    0.040517256
 556   Q   :    0.282396015   -0.031838686   -0.167494321
 557   Q   :   -0.210748701   -0.142222119   -0.123443251
 558   Q   :    0.271685527    0.049548651   -0.116016386
 559   Q   :   -0.061715247    0.087555665    0.239078513
 560   Q   :   -0.092932361    0.010848049    0.247996950
 561   Q   :   -0.043652919   -0.239973590   -0.181259829
 562   Q   :    0.143348177    0.217534184   -0.068764330
 563   Q   :   -0.120087918    0.126146838   -0.215998960
 564   Q   :    0.249682189   -0.136673694   -0.018002213
 565   Q   :   -0.131878526   -0.004213358    0.232555877
 566   Q   :    0.120537461    0.186251308   -0.178814387
 567   Q   :   -0.055969091   -0.262292166   -0.061706018
 568   Q   :   -0.061109017    0.085526793    0.235646161
 569   Q   :   -0.127440826    0.265712431   -0.024948419
 570   Q   :    0.190441036   -0.084401386   -0.198696003
 571   Q   :   -0.050567162   -0.182991104    0.219451176
 572   Q   :    0.161907217   -0.101206090   -0.213606272
 573   Q   :    0.020429592   -0.082220546    0.297847007
 574   Q   :   -0.177311504    0.186564287   -0.084164033
 575   Q   :   -0.269595251   -0.028610566    0.104563682
 576   Q   :    0.049231690    0.022375022   -0.276446600
 577   Q   :    0.210078775   -0.003938024    0.171604868
 578   Q   :   -0.212753195    0.168337014    0.226468955
 579   Q   :    0.257440580    0.170301899   -0.087769990
 580   Q   :   -0.039320325   -0.335591632   -0.140079143
 581   Q   :    0.143212535    0.065950011    0.204636603
 582   Q   :   -0.164114045   -0.199399655   -0.032842583
 583   Q   :    0.005312091    0.128217338   -0.180172738
 584   Q   :    0.004617642   -0.283848838    0.032474550
 585   Q   :    0.260961976    0.163680414   -0.123583879
 586   Q   :   -0.263530376    0.125667737    0.096026734
 587   Q   :   -0.205400798   -0.044128103    0.183363707
 588   Q   :    0.185483956    0.225344653    0.012071673
 589   Q   :    0.011784636   -0.194638672   -0.203842561
 590   Q   :    0.134128624    0.010964172   -0.219745386
 591   Q   :    0.036475288    0.171153641    0.217892205
 592   Q   :   -0.173558187   -0.175794182    0.007408165
 593   Q   :    0.195319691    0.012717697    0.226411757
 594   Q   :   -0.108281859   -0.208306776   -0.131538041
 595   Q   :   -0.088933190    0.202120533   -0.094586804
 596   Q   :    0.106502988   -0.140268916    0.261489172
 597   Q   :    0.203336128    0.191415775   -0.132206649
 598   Q   :   -0.307316542   -0.057893197   -0.123704400
 599   Q   :    0.041127968    0.191684952    0.147974219
 600   Q   :   -0.020070950    0.001985567   -0.240590871
 601   Q   :   -0.028117363   -0.208309203    0.104093411
 602   Q   :    0.229029657    0.076484380   -0.015906412
 603   Q   :   -0.157858877   -0.060030792    0.247026980
 604   Q   :   -0.075300545   -0.027225585   -0.222555609
 605   Q   :   -0.171540484    0.126084422    0.160643771
 606   Q   :    0.258026862   -0.135058983    0.092078284
 607   Q   :   -0.079926221   -0.000345104   -0.255657036
 608   Q   :    0.168586238    0.089457117   -0.169349986
 609   Q   :    0.021777505   -0.140861300    0.239476847
 610   Q   :   -0.178785317    0.051530040   -0.065422045
 611   Q   :   -0.108725487   -0.154558530    0.236681385
 612   Q   :    0.182936077    0.241166550    0.057525895
 613   Q   :   -0.056436648   -0.088935325   -0.297542424
 614   Q   :   -0.089930544   -0.043613079    0.228255514
 615   Q   :    0.129906118   -0.116585597   -0.153902828
 616   Q   :   -0.047213994    0.152701575   -0.075454038
 617   Q   :    0.080272382   -0.140707818   -0.281283715
 618   Q   :   -0.144970361   -0.129425371    0.200239018
 619   Q   :    0.064763955    0.268443950    0.085861139
 620   Q   :   -0.002938660    0.088756324   -0.307073396
 621   Q   :    0.180295620    0.175441028    0.201310406
 622   Q   :   -0.182155211   -0.262746267    0.102752658

Difference to translation invariance:
           :    0.0002674351    0.0002084906    0.0000062222

Difference to rotation invariance:
           :   -0.0032905199    0.0063972293    0.0061457738

Norm of the cartesian gradient     ...    6.2118319458
RMS gradient                       ...    0.1438016530
MAX gradient                       ...    0.3355916324

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

Total SCF gradient time            ...      253.112 sec

One electron gradient       ....      27.661 sec  ( 10.9%)
RI-J Coulomb gradient       ....      12.516 sec  (  4.9%)
COSX gradient               ....     166.711 sec  ( 65.9%)
XC gradient                 ....      17.747 sec  (  7.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 931.9 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                                         ... final022.orca.gbw
Electron density                                ... final022.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.843561, 21.771037 19.812219)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.85644       0.52858       0.60853
Nuclear contribution   :     -8.39573       6.86136       4.32931
                        -----------------------------------------
Total Dipole Moment    :     -7.53929       7.38994       4.93783
                        -----------------------------------------
Magnitude (a.u.)       :     11.65480
Magnitude (Debye)      :     29.62414



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001811     0.001262     0.001136 
Rotational constants in MHz :    54.302759    37.830454    34.064941 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     9.805717     6.298614    -0.098395 
x,y,z [Debye]:    24.924151    16.009805    -0.250100 

 

Timings for individual modules:

Sum of individual times         ...     1094.189 sec (=  18.236 min)
GTO integral calculation        ...       14.363 sec (=   0.239 min)   1.3 %
SCF iterations                  ...      822.399 sec (=  13.707 min)  75.2 %
SCF Gradient evaluation         ...      257.428 sec (=   4.290 min)  23.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 18 minutes 22 seconds 933 msec
