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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final003.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  11.39  12.47  12.39  #1
| 28>   H  11.07  13.47  12.16  #2
| 29>   H  12.43  12.4  12.31  #3
| 30>   C  10.73  11.43  11.43  #4
| 31>   H  10.86  10.37  11.89  #5
| 32>   H  9.64  11.58  11.44  #6
| 33>   C  11.27  11.28  9.98  #7
| 34>   H  12.29  10.9  9.96  #8
| 35>   H  11.34  12.26  9.54  #9
| 36>   C  10.49  10.34  9.02  #10
| 37>   H  10.71  10.57  7.99  #11
| 38>   H  9.41  10.38  9.14  #12
| 39>   O  10.9  8.99  9.28  #13
| 40>   H  10.25  8.37  8.84  #14
| 41>   O  11.12  12.3  13.83  #15
| 42>   H  10.21  12.08  13.85  #16
| 43>   O  14.01  9.45  12.72  #17
| 44>   H  13.34  8.87  12.36  #18
| 45>   H  14.27  10.03  11.96  #19
| 46>   O  14.94  12.35  12.86  #20
| 47>   H  14.7  13.03  12.22  #21
| 48>   H  14.64  12.66  13.74  #22
| 49>   O  12.2  13.73  7.43  #23
| 50>   H  13.11  13.6  7.8  #24
| 51>   H  11.97  14.69  7.4  #25
| 52>   O  8.2  13  7.93  #26
| 53>   H  7.99  13.2  7.01  #27
| 54>   H  8.01  12.08  8.1  #28
| 55>   O  9.08  6.59  7.92  #29
| 56>   H  10.06  6.35  7.75  #30
| 57>   H  8.75  6.86  7.05  #31
| 58>   O  13.72  15.56  14.28  #32
| 59>   H  12.85  16.03  14.36  #33
| 60>   H  13.54  14.71  14.71  #34
| 61>   O  6.05  15.58  6.99  #35
| 62>   H  6.2  16.49  6.63  #36
| 63>   H  6.53  14.94  6.43  #37
| 64>   O  10.88  4  9.25  #38
| 65>   H  10.27  4.53  9.84  #39
| 66>   H  11.29  4.59  8.6  #40
| 67>   O  13.48  10.86  6.64  #41
| 68>   H  14.04  10.83  5.84  #42
| 69>   H  12.53  11.07  6.32  #43
| 70>   O  13.5  15.04  4.75  #44
| 71>   H  13.53  14.45  3.95  #45
| 72>   H  12.97  14.55  5.4  #46
| 73>   O  14.5  15.2  11.8  #47
| 74>   H  14.07  15.41  12.63  #48
| 75>   H  13.75  15.28  11.16  #49
| 76>   O  8.92  10.26  5.76  #50
| 77>   H  8.64  9.5  5.22  #51
| 78>   H  8.35  10.32  6.5  #52
| 79>   O  12.05  14.84  10.37  #53
| 80>   H  11.15  14.99  10.1  #54
| 81>   H  12.29  14.07  9.83  #55
| 82>   O  6.84  5.93  9.53  #56
| 83>   H  7.51  5.66  8.88  #57
| 84>   H  6.28  5.16  9.72  #58
| 85>   O  16.3  9.75  14.63  #59
| 86>   H  16.83  10.15  13.96  #60
| 87>   H  15.51  9.36  14.22  #61
| 88>   O  14.39  12.77  8.39  #62
| 89>   H  14.35  12.15  7.71  #63
| 90>   H  15.24  13.21  8.38  #64
| 91>   O  10.09  7.83  11.73  #65
| 92>   H  9.85  6.92  11.54  #66
| 93>   H  10.42  8.28  10.94  #67
| 94>   O  7.02  13.43  10.76  #68
| 95>   H  7.37  13.36  9.86  #69
| 96>   H  6.11  13.34  10.58  #70
| 97>   O  7.18  10.55  8.35  #71
| 98>   H  6.69  9.78  8.14  #72
| 99>   H  6.99  10.56  9.31  #73
|100>   O  13.45  8.22  10.33  #74
|101>   H  12.61  8.56  9.96  #75
|102>   H  14.02  8.99  10.13  #76
|103>   O  8.25  6.73  5.06  #77
|104>   H  8.78  6.18  4.53  #78
|105>   H  7.83  7.51  4.53  #79
|106>   O  13.19  9.36  15.27  #80
|107>   H  13.56  10.04  15.85  #81
|108>   H  13.44  9.6  14.33  #82
|109>   O  15.18  10.29  10.38  #83
|110>   H  15.14  11.17  10.01  #84
|111>   H  16.07  9.97  10.09  #85
|112>   O  17.63  11.37  12.74  #86
|113>   H  17.93  11.8  13.52  #87
|114>   H  16.71  11.64  12.63  #88
|115>   O  11.15  12.01  5.59  #89
|116>   H  10.28  11.62  5.58  #90
|117>   H  11.14  12.73  6.23  #91
|118>   O  13.23  13.02  15.33  #92
|119>   H  12.51  12.72  14.72  #93
|120>   H  13.69  12.27  15.73  #94
|121>   O  6.97  10.64  11.1  #95
|122>   H  7.49  9.98  11.6  #96
|123>   H  7.15  11.53  11.46  #97
|124>   O  8.71  11.04  14.61  #98
|125>   H  8.35  11.59  15.31  #99
|126>   H  9.4  10.53  14.95  #100
|127>   O  12.42  6.85  13.18  #101
|128>   H  13.01  6.41  12.53  #102
|129>   H  11.57  7.06  12.69  #103
|130>   O  7.96  8.85  13.01  #104
|131>   H  8.79  8.57  12.54  #105
|132>   H  8.04  9.52  13.71  #106
|133>   O  9.72  15.32  9.38  #107
|134>   H  9.13  14.59  9.2  #108
|135>   H  9.09  16  9.63  #109
|136>   O  11.73  5.84  7.31  #110
|137>   H  12.33  6.61  7.44  #111
|138>   H  11.95  5.46  6.46  #112
|139>   O  11.65  16.37  7.14  #113
|140>   H  12.46  16.65  7.55  #114
|141>   H  10.86  16.72  7.58  #115
|142>   O  7.4  13.8  5.36  #116
|143>   H  7.63  14.47  4.68  #117
|144>   H  6.75  13.29  4.87  #118
|145>   Q  0.6645  19.03$  13.36$  17.87$
|146>   Q  0.6645  19.15$  11.8$  17.82$
|147>   Q  -1.3290  18.79$  12.56$  17.65$
|148>   Q  0.6645  16.22$  20.74$  8.27$
|149>   Q  0.6645  16.15$  20.51$  9.91$
|150>   Q  -1.3290  16.14$  20.96$  9.14$
|151>   Q  0.6645  9.67$  5.1$  1.72$
|152>   Q  0.6645  9.37$  3.58$  2.3$
|153>   Q  -1.3290  9.73$  4.38$  2.25$
|154>   Q  0.6645  11.48$  0.69$  5.51$
|155>   Q  0.6645  10.79$  -0.7$  5.52$
|156>   Q  -1.3290  10.87$  0.15$  5.37$
|157>   Q  0.6645  7.08$  9.34$  17.74$
|158>   Q  0.6645  6.14$  10.1$  18.6$
|159>   Q  -1.3290  6.47$  9.86$  17.84$
|160>   Q  0.6645  10.36$  10.99$  20.36$
|161>   Q  0.6645  10.89$  11.67$  21.66$
|162>   Q  -1.3290  10.66$  11.02$  21.19$
|163>   Q  0.6645  10.19$  7.04$  0.71$
|164>   Q  0.6645  9.62$  6.03$  -0.3$
|165>   Q  -1.3290  9.63$  6.47$  0.38$
|166>   Q  0.6645  5.63$  14.57$  18.67$
|167>   Q  0.6645  5.64$  15.08$  20.06$
|168>   Q  -1.3290  5.28$  14.78$  19.4$
|169>   Q  0.6645  10.72$  9.22$  2.68$
|170>   Q  0.6645  9.91$  10.34$  3.4$
|171>   Q  -1.3290  10.12$  9.53$  3.17$
|172>   Q  0.6645  15.78$  10.11$  -0.5$
|173>   Q  0.6645  15.91$  9.51$  0.88$
|174>   Q  -1.3290  15.77$  10.12$  0.31$
|175>   Q  0.6645  8.86$  15.05$  20.91$
|176>   Q  0.6645  9.93$  15.2$  19.92$
|177>   Q  -1.3290  9.13$  15.08$  20.15$
|178>   Q  0.6645  5.71$  18.51$  5.21$
|179>   Q  0.6645  7.16$  18.57$  5.57$
|180>   Q  -1.3290  6.4$  18.22$  5.56$
|181>   Q  0.6645  13.2$  8.47$  4.09$
|182>   Q  0.6645  11.78$  8.23$  4.45$
|183>   Q  -1.3290  12.58$  8.06$  4.49$
|184>   Q  0.6645  13.56$  6.08$  4.42$
|185>   Q  0.6645  14.9$  5.53$  3.72$
|186>   Q  -1.3290  14.24$  5.55$  4.28$
|187>   Q  0.6645  13.67$  0.77$  5.1$
|188>   Q  0.6645  13.75$  2.25$  5.37$
|189>   Q  -1.3290  13.37$  1.53$  5.16$
|190>   Q  0.6645  14.23$  10.36$  18.52$
|191>   Q  0.6645  13.67$  9$  18.51$
|192>   Q  -1.3290  13.62$  9.82$  18.61$
|193>   Q  0.6645  7.27$  9.13$  0.5$
|194>   Q  0.6645  8.12$  7.79$  0.44$
|195>   Q  -1.3290  7.44$  8.3$  0.63$
|196>   Q  0.6645  17.37$  16.44$  15.84$
|197>   Q  0.6645  17.45$  17.92$  16.51$
|198>   Q  -1.3290  17.52$  17.32$  15.89$
|199>   Q  0.6645  12.91$  3.56$  1.77$
|200>   Q  0.6645  11.67$  4.42$  2.11$
|201>   Q  -1.3290  12.42$  4.29$  1.76$
|202>   Q  0.6645  14.95$  12.25$  4.03$
|203>   Q  0.6645  16.17$  11.52$  4.61$
|204>   Q  -1.3290  15.35$  11.61$  4.46$
|205>   Q  0.6645  15.2$  3.89$  6.99$
|206>   Q  0.6645  15.02$  4.38$  5.56$
|207>   Q  -1.3290  15.26$  3.81$  6.17$
|208>   Q  0.6645  11.71$  10.4$  18.71$
|209>   Q  0.6645  10.87$  11.71$  18.34$
|210>   Q  -1.3290  10.99$  10.87$  18.47$
|211>   Q  0.6645  6.49$  20.36$  17.17$
|212>   Q  0.6645  5.86$  19.17$  17.98$
|213>   Q  -1.3290  6.2$  19.56$  17.32$
|214>   Q  0.6645  10.1$  5$  15.6$
|215>   Q  0.6645  8.64$  5.25$  15.08$
|216>   Q  -1.3290  9.24$  5.02$  15.64$
|217>   Q  0.6645  5.2$  11.12$  20.5$
|218>   Q  0.6645  5.53$  9.65$  20.51$
|219>   Q  -1.3290  5.73$  10.45$  20.43$
|220>   Q  0.6645  11.34$  9.27$  15.57$
|221>   Q  0.6645  10.49$  9.69$  16.78$
|222>   Q  -1.3290  10.63$  9.33$  16.02$
|223>   Q  0.6645  14.13$  12.89$  2.11$
|224>   Q  0.6645  15.2$  13.97$  1.92$
|225>   Q  -1.3290  14.63$  13.52$  2.37$
|226>   Q  0.6645  13.78$  11.38$  0.5$
|227>   Q  0.6645  12.54$  11.77$  1.38$
|228>   Q  -1.3290  13.25$  11.35$  1.19$
|229>   Q  0.6645  14.91$  4.06$  16.94$
|230>   Q  0.6645  14.96$  5.24$  15.97$
|231>   Q  -1.3290  15.16$  4.5$  16.24$
|232>   Q  0.6645  16.01$  3.12$  9.39$
|233>   Q  0.6645  14.49$  2.74$  9$
|234>   Q  -1.3290  15.2$  3.26$  9.1$
|235>   Q  0.6645  13.39$  6.05$  1.59$
|236>   Q  0.6645  14.52$  7.14$  1.55$
|237>   Q  -1.3290  13.91$  6.65$  1.24$
|238>   Q  0.6645  20.6$  14.69$  13.74$
|239>   Q  0.6645  19.94$  16.05$  13.51$
|240>   Q  -1.3290  19.96$  15.19$  13.48$
|241>   Q  0.6645  1.13$  9.08$  11.52$
|242>   Q  0.6645  -0.06$  9.63$  12.27$
|243>   Q  -1.3290  0.75$  9.5$  12.12$
|244>   Q  0.6645  1.93$  10.9$  9.37$
|245>   Q  0.6645  1.41$  10.68$  10.88$
|246>   Q  -1.3290  1.85$  11.05$  10.22$
|247>   Q  0.6645  5.01$  12.79$  1.05$
|248>   Q  0.6645  3.94$  12.44$  2.18$
|249>   Q  -1.3290  4.73$  12.61$  1.85$
|250>   Q  0.6645  19.57$  11.02$  6.58$
|251>   Q  0.6645  20.93$  11.7$  6.56$
|252>   Q  -1.3290  20.37$  11.05$  6.43$
|253>   Q  0.6645  5.19$  1.94$  13.01$
|254>   Q  0.6645  6.49$  2.33$  12.29$
|255>   Q  -1.3290  5.96$  2.28$  12.94$
|256>   Q  0.6645  2.4$  13.59$  17.91$
|257>   Q  0.6645  2.17$  12.03$  17.58$
|258>   Q  -1.3290  2.63$  12.79$  17.64$
|259>   Q  0.6645  2.1$  6.15$  8.6$
|260>   Q  0.6645  2.71$  4.95$  7.75$
|261>   Q  -1.3290  2.14$  5.36$  8.21$
|262>   Q  0.6645  7.01$  19.71$  10.38$
|263>   Q  0.6645  7$  18.34$  11.24$
|264>   Q  -1.3290  6.68$  19.1$  10.94$
|265>   Q  0.6645  8.15$  13.72$  1.35$
|266>   Q  0.6645  8.76$  15.02$  1.73$
|267>   Q  -1.3290  8.26$  14.53$  1.26$
|268>   Q  0.6645  4.31$  12.4$  11.71$
|269>   Q  0.6645  3.65$  12.3$  10.42$
|270>   Q  -1.3290  4.16$  12.64$  10.93$
|271>   Q  0.6645  13.54$  20.25$  16.27$
|272>   Q  0.6645  12.47$  19.58$  17.09$
|273>   Q  -1.3290  13.13$  20.1$  16.98$
|274>   Q  0.6645  6.83$  11.69$  16.78$
|275>   Q  0.6645  6.13$  12.96$  16.28$
|276>   Q  -1.3290  6.8$  12.47$  16.46$
|277>   Q  0.6645  3.61$  9.68$  4.04$
|278>   Q  0.6645  2.13$  9.52$  4.19$
|279>   Q  -1.3290  2.93$  9.3$  4.32$
|280>   Q  0.6645  3.19$  12.41$  20.91$
|281>   Q  0.6645  4.22$  13.21$  20.23$
|282>   Q  -1.3290  3.97$  12.6$  20.74$
|283>   Q  0.6645  15.09$  15.82$  15.92$
|284>   Q  0.6645  16.23$  14.88$  16.17$
|285>   Q  -1.3290  15.69$  15.51$  16.35$
|286>   Q  0.6645  5.02$  8.53$  14.35$
|287>   Q  0.6645  5.79$  8.86$  13.09$
|288>   Q  -1.3290  5.13$  8.89$  13.59$
|289>   Q  0.6645  16.07$  15.36$  7.44$
|290>   Q  0.6645  17.13$  14.92$  8.48$
|291>   Q  -1.3290  16.5$  14.81$  7.9$
|292>   Q  0.6645  1.8$  15.26$  15.9$
|293>   Q  0.6645  1.46$  15.1$  14.39$
|294>   Q  -1.3290  1.88$  15.41$  15.07$
|295>   Q  0.6645  19.18$  6.81$  12.39$
|296>   Q  0.6645  20.08$  7.1$  11.2$
|297>   Q  -1.3290  19.77$  6.61$  11.83$
|298>   Q  0.6645  13.35$  0.93$  7.59$
|299>   Q  0.6645  14.59$  0.57$  8.4$
|300>   Q  -1.3290  13.82$  0.82$  8.27$
|301>   Q  0.6645  17.23$  8.03$  5.96$
|302>   Q  0.6645  16.98$  6.81$  5.19$
|303>   Q  -1.3290  17.46$  7.38$  5.49$
|304>   Q  0.6645  13.55$  18.22$  8.85$
|305>   Q  0.6645  14.42$  17.02$  9.09$
|306>   Q  -1.3290  13.98$  17.52$  8.63$
|307>   Q  0.6645  2.73$  16.83$  13.68$
|308>   Q  0.6645  1.87$  17.75$  12.9$
|309>   Q  -1.3290  2.56$  17.3$  13.02$
|310>   Q  0.6645  1.95$  5.5$  12.64$
|311>   Q  0.6645  2.39$  4.7$  11.36$
|312>   Q  -1.3290  2.48$  5.27$  12$
|313>   Q  0.6645  9.22$  7.99$  16.42$
|314>   Q  0.6645  8.62$  6.75$  16.92$
|315>   Q  -1.3290  8.66$  7.56$  16.85$
|316>   Q  0.6645  3.86$  13.6$  16.34$
|317>   Q  0.6645  3.99$  14.39$  15.14$
|318>   Q  -1.3290  4.21$  13.77$  15.61$
|319>   Q  0.6645  9.88$  1.62$  6.29$
|320>   Q  0.6645  10.23$  2.86$  7.23$
|321>   Q  -1.3290  9.81$  2.15$  6.96$
|322>   Q  0.6645  13.83$  9.92$  2.13$
|323>   Q  0.6645  14.65$  10.05$  3.39$
|324>   Q  -1.3290  14.18$  9.62$  2.86$
|325>   Q  0.6645  17.79$  11.64$  8.38$
|326>   Q  0.6645  17.15$  10.7$  7.28$
|327>   Q  -1.3290  17.57$  11.43$  7.58$
|328>   Q  0.6645  17.7$  8.29$  20.25$
|329>   Q  0.6645  16.29$  8.21$  19.59$
|330>   Q  -1.3290  16.86$  8.15$  20.25$
|331>   Q  0.6645  8.64$  1.35$  14.76$
|332>   Q  0.6645  9.55$  0.25$  14.25$
|333>   Q  -1.3290  9.2$  1.01$  14.24$
|334>   Q  0.6645  2.68$  13.79$  5.72$
|335>   Q  0.6645  2.89$  12.24$  6.15$
|336>   Q  -1.3290  2.52$  12.93$  5.76$
|337>   Q  0.6645  13.33$  9.15$  7.24$
|338>   Q  0.6645  13.14$  8.03$  6.27$
|339>   Q  -1.3290  13.31$  8.31$  7.04$
|340>   Q  0.6645  17$  12.26$  18.59$
|341>   Q  0.6645  15.75$  12.38$  19.56$
|342>   Q  -1.3290  16.17$  12.06$  18.89$
|343>   Q  0.6645  18.67$  13.02$  10.22$
|344>   Q  0.6645  18.45$  11.74$  11.05$
|345>   Q  -1.3290  18.49$  12.21$  10.34$
|346>   Q  0.6645  19.59$  15.13$  9.77$
|347>   Q  0.6645  18.15$  15.81$  9.97$
|348>   Q  -1.3290  18.73$  15.24$  9.64$
|349>   Q  0.6645  16.51$  8.78$  7.95$
|350>   Q  0.6645  15.48$  8.74$  6.89$
|351>   Q  -1.3290  16.2$  8.97$  7.2$
|352>   Q  0.6645  5$  10.95$  13.61$
|353>   Q  0.6645  4.45$  12.5$  13.95$
|354>   Q  -1.3290  4.62$  11.75$  13.5$
|355>   Q  0.6645  16.71$  7.14$  13.28$
|356>   Q  0.6645  17.56$  8.19$  12.56$
|357>   Q  -1.3290  17.44$  7.53$  13.09$
|358>   Q  0.6645  10.18$  12.79$  1.9$
|359>   Q  0.6645  11.27$  13.81$  1.4$
|360>   Q  -1.3290  10.85$  13.02$  1.47$
|361>   Q  0.6645  1.78$  17.2$  8.81$
|362>   Q  0.6645  2.65$  16.01$  9.26$
|363>   Q  -1.3290  2$  16.39$  8.89$
|364>   Q  0.6645  7.13$  16.69$  12.92$
|365>   Q  0.6645  7.09$  16.11$  11.48$
|366>   Q  -1.3290  7.24$  16.67$  12.08$
|367>   Q  0.6645  5.06$  8.51$  16.7$
|368>   Q  0.6645  5.39$  7.12$  16.15$
|369>   Q  -1.3290  4.99$  7.87$  16.18$
|370>   Q  0.6645  3.4$  19.26$  12.31$
|371>   Q  0.6645  4.76$  19.81$  11.88$
|372>   Q  -1.3290  3.94$  19.83$  12.03$
|373>   Q  0.6645  14.07$  16.09$  19.7$
|374>   Q  0.6645  14.54$  15.71$  18.29$
|375>   Q  -1.3290  14.03$  15.67$  18.99$
|376>   Q  0.6645  8.59$  19.66$  4.4$
|377>   Q  0.6645  8.14$  20.35$  5.72$
|378>   Q  -1.3290  8.48$  19.75$  5.22$
|379>   Q  0.6645  13.28$  22.11$  13.84$
|380>   Q  0.6645  12.91$  21.95$  15.36$
|381>   Q  -1.3290  13.07$  21.72$  14.55$
|382>   Q  0.6645  4.99$  11.42$  6.12$
|383>   Q  0.6645  5.3$  11.42$  7.51$
|384>   Q  -1.3290  4.8$  11.43$  6.89$
|385>   Q  0.6645  6.36$  2.26$  6.95$
|386>   Q  0.6645  7.78$  2.06$  7.56$
|387>   Q  -1.3290  6.95$  2.21$  7.59$
|388>   Q  0.6645  16.61$  17.52$  10.6$
|389>   Q  0.6645  15.77$  16.23$  10.81$
|390>   Q  -1.3290  16.29$  16.77$  10.42$
|391>   Q  0.6645  7.52$  13.8$  12.48$
|392>   Q  0.6645  6.95$  13.03$  13.61$
|393>   Q  -1.3290  7.37$  13.67$  13.28$
|394>   Q  0.6645  2.76$  15.73$  7.2$
|395>   Q  0.6645  4.29$  15.44$  6.81$
|396>   Q  -1.3290  3.41$  15.42$  6.73$
|397>   Q  0.6645  20.26$  12.25$  14.53$
|398>   Q  0.6645  19.5$  11.58$  15.73$
|399>   Q  -1.3290  19.68$  11.75$  14.92$
|400>   Q  0.6645  12.48$  4.59$  4.25$
|401>   Q  0.6645  10.99$  4.41$  4.21$
|402>   Q  -1.3290  11.69$  4.67$  4.53$
|403>   Q  0.6645  17.63$  15.45$  4.57$
|404>   Q  0.6645  16.88$  16.69$  4.75$
|405>   Q  -1.3290  17.46$  16.23$  4.41$
|406>   Q  0.6645  11.42$  17.29$  3.82$
|407>   Q  0.6645  11.36$  16.7$  5.21$
|408>   Q  -1.3290  11.08$  17.18$  4.59$
|409>   Q  0.6645  7.85$  13.97$  17.14$
|410>   Q  0.6645  8.38$  14.68$  18.42$
|411>   Q  -1.3290  7.95$  14.63$  17.69$
|412>   Q  0.6645  9.31$  16.15$  4.07$
|413>   Q  0.6645  7.78$  16.64$  3.84$
|414>   Q  -1.3290  8.45$  16.08$  3.86$
|415>   Q  0.6645  13.21$  4.13$  12.07$
|416>   Q  0.6645  11.82$  4.12$  11.36$
|417>   Q  -1.3290  12.39$  4.05$  12$
|418>   Q  0.6645  13.77$  17.99$  2.59$
|419>   Q  0.6645  13.8$  17.06$  3.83$
|420>   Q  -1.3290  13.53$  17.34$  3.08$
|421>   Q  0.6645  3.74$  16.29$  11.48$
|422>   Q  0.6645  4.25$  14.95$  10.99$
|423>   Q  -1.3290  4.1$  15.75$  10.94$
|424>   Q  0.6645  8.3$  0.55$  12.52$
|425>   Q  0.6645  8.7$  1.04$  11.19$
|426>   Q  -1.3290  8.16$  0.73$  11.69$
|427>   Q  0.6645  8.99$  14.74$  14.6$
|428>   Q  0.6645  9.68$  14.58$  16.05$
|429>   Q  -1.3290  9.45$  14.96$  15.3$
|430>   Q  0.6645  6.61$  19.4$  13.96$
|431>   Q  0.6645  7.47$  19.97$  12.89$
|432>   Q  -1.3290  7.2$  19.89$  13.66$
|433>   Q  0.6645  1.31$  10.78$  13.86$
|434>   Q  0.6645  2.75$  10.96$  13.99$
|435>   Q  -1.3290  1.98$  11.05$  14.25$
|436>   Q  0.6645  13.26$  0.08$  10.91$
|437>   Q  0.6645  12.86$  1.31$  11.7$
|438>   Q  -1.3290  13.2$  0.54$  11.59$
|439>   Q  0.6645  8.44$  3.86$  17.24$
|440>   Q  0.6645  8.29$  2.63$  18.23$
|441>   Q  -1.3290  8.23$  3.48$  17.97$
|442>   Q  0.6645  5.44$  18.8$  15.73$
|443>   Q  0.6645  5.69$  17.47$  15.2$
|444>   Q  -1.3290  5.29$  18.21$  15.2$
|445>   Q  0.6645  21.12$  8.51$  9.46$
|446>   Q  0.6645  20.13$  9.21$  10.61$
|447>   Q  -1.3290  20.49$  8.54$  10.05$
|448>   Q  0.6645  5.31$  9.59$  10.77$
|449>   Q  0.6645  4.07$  8.84$  11.49$
|450>   Q  -1.3290  4.53$  9.21$  10.81$
|451>   Q  0.6645  7.8$  20.98$  8.44$
|452>   Q  0.6645  8.59$  19.69$  8.71$
|453>   Q  -1.3290  8.23$  20.42$  8.91$
|454>   Q  0.6645  5$  3.18$  10.53$
|455>   Q  0.6645  6.35$  2.93$  9.61$
|456>   Q  -1.3290  5.72$  3.38$  10.06$
|457>   Q  0.6645  20.24$  7.84$  15.6$
|458>   Q  0.6645  18.91$  8.46$  14.92$
|459>   Q  -1.3290  19.55$  8.34$  15.5$
|460>   Q  0.6645  8.71$  17.84$  19.51$
|461>   Q  0.6645  8.61$  19.15$  20.45$
|462>   Q  -1.3290  8.76$  18.32$  20.24$
|463>   Q  0.6645  11.29$  5.86$  18.72$
|464>   Q  0.6645  11.91$  6$  17.47$
|465>   Q  -1.3290  11.89$  6.14$  18.27$
|466>   Q  0.6645  16.69$  19.59$  12.55$
|467>   Q  0.6645  15.21$  19.92$  12.18$
|468>   Q  -1.3290  16.06$  19.87$  12.05$
|469>   Q  0.6645  5.7$  7.66$  8.61$
|470>   Q  0.6645  4.8$  8.84$  8.29$
|471>   Q  -1.3290  5.43$  8.32$  8.17$
|472>   Q  0.6645  15.54$  11.36$  17.23$
|473>   Q  0.6645  15.53$  10.82$  15.7$
|474>   Q  -1.3290  15.21$  11.14$  16.44$
|475>   Q  0.6645  17$  7.71$  9.83$
|476>   Q  0.6645  18.39$  8.44$  9.48$
|477>   Q  -1.3290  17.56$  8.37$  9.68$
|478>   Q  0.6645  8.34$  5.66$  10.67$
|479>   Q  0.6645  8.49$  5.25$  12.1$
|480>   Q  -1.3290  8.73$  5.35$  11.32$
|481>   Q  0.6645  7.27$  16.46$  20.84$
|482>   Q  0.6645  6.37$  15.85$  22.02$
|483>   Q  -1.3290  6.55$  16.26$  21.29$
|484>   Q  0.6645  14.79$  17.23$  6.67$
|485>   Q  0.6645  14.7$  15.93$  5.64$
|486>   Q  -1.3290  15.02$  16.68$  5.99$
|487>   Q  0.6645  7.8$  16.51$  15.47$
|488>   Q  0.6645  6.7$  15.59$  15.19$
|489>   Q  -1.3290  7.04$  16.32$  15.18$
|490>   Q  0.6645  9.92$  18.31$  17.16$
|491>   Q  0.6645  11.03$  17.9$  16.17$
|492>   Q  -1.3290  10.7$  18.36$  16.82$
|493>   Q  0.6645  17.74$  15.33$  20.86$
|494>   Q  0.6645  17.33$  15.36$  19.38$
|495>   Q  -1.3290  17.23$  15.44$  20.19$
|496>   Q  0.6645  18.2$  18.51$  14.24$
|497>   Q  0.6645  19.01$  18.6$  12.86$
|498>   Q  -1.3290  18.5$  18.88$  13.51$
|499>   Q  0.6645  14.06$  7.55$  15.22$
|500>   Q  0.6645  14.17$  6.47$  14.07$
|501>   Q  -1.3290  14.38$  6.85$  14.83$
|502>   Q  0.6645  6.42$  0.39$  10.55$
|503>   Q  0.6645  6.1$  0.68$  9.19$
|504>   Q  -1.3290  5.96$  0.31$  9.9$
|505>   Q  0.6645  10.74$  16.42$  14.61$
|506>   Q  0.6645  11.29$  17.63$  13.89$
|507>   Q  -1.3290  11.16$  17.14$  14.55$
|508>   Q  0.6645  7.7$  1.67$  2.05$
|509>   Q  0.6645  6.83$  2.8$  2.72$
|510>   Q  -1.3290  7.4$  2.17$  2.68$
|511>   Q  0.6645  4.98$  3.77$  7.86$
|512>   Q  0.6645  4.83$  4.85$  6.86$
|513>   Q  -1.3290  4.57$  4.2$  7.32$
|514>   Q  0.6645  15.78$  2.4$  13.18$
|515>   Q  0.6645  15.49$  3.13$  14.47$
|516>   Q  -1.3290  15.53$  3.05$  13.65$
|517>   Q  0.6645  11.68$  16.12$  0.89$
|518>   Q  0.6645  12.66$  15.74$  1.85$
|519>   Q  -1.3290  12.03$  15.56$  1.36$
|520>   Q  0.6645  5.7$  7.05$  19.63$
|521>   Q  0.6645  5.97$  7.52$  20.99$
|522>   Q  -1.3290  5.54$  7.53$  20.3$
|523>   Q  0.6645  11.68$  13.54$  16.66$
|524>   Q  0.6645  10.75$  14.44$  17.54$
|525>   Q  -1.3290  11$  13.74$  17.12$
|526>   Q  0.6645  8.07$  11.66$  2.46$
|527>   Q  0.6645  8.4$  12.62$  3.72$
|528>   Q  -1.3290  8.54$  12.2$  2.98$
|529>   Q  0.6645  11.81$  19.44$  7.18$
|530>   Q  0.6645  11.46$  18.8$  5.77$
|531>   Q  -1.3290  11.62$  19.43$  6.33$
|532>   Q  0.6645  6.75$  17.14$  9.68$
|533>   Q  0.6645  6.58$  16.27$  8.47$
|534>   Q  -1.3290  7.05$  16.63$  9.09$
|535>   Q  0.6645  6.7$  6.43$  17.62$
|536>   Q  0.6645  5.91$  5.13$  17.61$
|537>   Q  -1.3290  6.09$  5.89$  17.89$
|538>   Q  0.6645  15.68$  19.08$  17.1$
|539>   Q  0.6645  16.6$  20.04$  17.95$
|540>   Q  -1.3290  16.26$  19.28$  17.68$
|541>   Q  0.6645  7.52$  17.89$  16.95$
|542>   Q  0.6645  8.38$  16.59$  17.47$
|543>   Q  -1.3290  8.19$  17.38$  17.17$
|544>   Q  0.6645  15.62$  13.9$  21.06$
|545>   Q  0.6645  14.33$  13.65$  20.2$
|546>   Q  -1.3290  14.98$  13.43$  20.71$
|547>   Q  0.6645  6.54$  6.2$  5.6$
|548>   Q  0.6645  5.49$  7.07$  6.45$
|549>   Q  -1.3290  5.75$  6.46$  5.9$
|550>   Q  0.6645  19.07$  15.52$  7.31$
|551>   Q  0.6645  19.04$  15.16$  5.81$
|552>   Q  -1.3290  19.33$  15.54$  6.51$
|553>   Q  0.6645  4.64$  17.04$  9.61$
|554>   Q  0.6645  4.92$  18.42$  9.91$
|555>   Q  -1.3290  4.8$  17.81$  9.38$
|556>   Q  0.6645  12.26$  8.09$  0.62$
|557>   Q  0.6645  11.24$  9.16$  0.23$
|558>   Q  -1.3290  11.54$  8.54$  0.68$
|559>   Q  0.6645  11.25$  17.03$  11.32$
|560>   Q  0.6645  11.12$  18.49$  11.78$
|561>   Q  -1.3290  11.38$  17.67$  11.82$
|562>   Q  0.6645  4.47$  9.17$  1.72$
|563>   Q  0.6645  4.65$  10.7$  1.6$
|564>   Q  -1.3290  4.67$  9.94$  1.99$
|565>   Q  0.6645  18.49$  14.62$  14.92$
|566>   Q  0.6645  18.12$  13.5$  15.95$
|567>   Q  -1.3290  17.98$  14.22$  15.48$
|568>   Q  0.6645  19.4$  8.41$  2.9$
|569>   Q  0.6645  18.18$  8.42$  3.97$
|570>   Q  -1.3290  18.67$  8.68$  3.3$
|571>   Q  0.6645  17.57$  13.24$  6.13$
|572>   Q  0.6645  18.23$  13.1$  4.68$
|573>   Q  -1.3290  17.87$  13.51$  5.36$
|574>   Q  0.6645  14.75$  6.96$  9.54$
|575>   Q  0.6645  15.27$  5.52$  9.35$
|576>   Q  -1.3290  15.3$  6.33$  9.59$
|577>   Q  0.6645  5.37$  4.04$  13.39$
|578>   Q  0.6645  4.29$  5.16$  13.06$
|579>   Q  -1.3290  4.94$  4.79$  13.49$
|580>   Q  0.6645  15.21$  4.83$  12.57$
|581>   Q  0.6645  15.08$  5.89$  11.41$
|582>   Q  -1.3290  14.83$  5.4$  12.09$
|583>   Q  0.6645  8.84$  11.18$  0.23$
|584>   Q  0.6645  7.38$  11.23$  -0.31$
|585>   Q  -1.3290  8$  11.36$  0.24$
|586>   Q  0.6645  19.32$  10.48$  12.67$
|587>   Q  0.6645  20.42$  11.09$  11.71$
|588>   Q  -1.3290  19.99$  10.47$  12.11$
|589>   Q  0.6645  10.03$  1.28$  8.72$
|590>   Q  0.6645  9.16$  0.25$  9.3$
|591>   Q  -1.3290  9.81$  0.75$  9.31$
|592>   Q  0.6645  12.96$  18.33$  12.78$
|593>   Q  0.6645  13.08$  19.65$  13.58$
|594>   Q  -1.3290  13.36$  18.98$  13.14$
|595>   Q  0.6645  1.8$  9.18$  7.56$
|596>   Q  0.6645  3.12$  10.01$  7.12$
|597>   Q  -1.3290  2.54$  9.65$  7.65$
|598>   Q  0.6645  5.39$  11.94$  3.65$
|599>   Q  0.6645  6.26$  10.66$  4.21$
|600>   Q  -1.3290  5.84$  11.46$  4.22$
|601>   Q  0.6645  15.27$  7.63$  17.63$
|602>   Q  0.6645  13.89$  7.05$  18.18$
|603>   Q  -1.3290  14.73$  7.31$  18.2$
|604>   Q  0.6645  6.45$  9$  2.74$
|605>   Q  0.6645  7.89$  9.07$  2.92$
|606>   Q  -1.3290  7.11$  9.04$  3.19$
|607>   Q  0.6645  11.94$  3.29$  13.84$
|608>   Q  0.6645  10.73$  2.72$  14.37$
|609>   Q  -1.3290  11.49$  2.99$  14.47$
|610>   Q  0.6645  14.45$  18.35$  14.85$
|611>   Q  0.6645  15.88$  17.97$  15.43$
|612>   Q  -1.3290  15.1$  18.32$  15.42$
|613>   Q  0.6645  11.25$  20.74$  12.25$
|614>   Q  0.6645  10.33$  20.68$  10.93$
|615>   Q  -1.3290  10.95$  20.41$  11.48$
|616>   Q  0.6645  8.36$  17.76$  8.19$
|617>   Q  0.6645  9.16$  18.51$  6.96$
|618>   Q  -1.3290  9.03$  18.12$  7.74$
|619>   Q  0.6645  17.52$  7.49$  17.27$
|620>   Q  0.6645  16.88$  8.45$  16.25$
|621>   Q  -1.3290  17.02$  8.14$  17.03$
|622>   Q  0.6645  16.9$  6.2$  2.55$
|623>   Q  0.6645  17.33$  4.95$  3.42$
|624>   Q  -1.3290  16.9$  5.7$  3.24$
|625>   Q  0.6645  7.51$  7.06$  13.55$
|626>   Q  0.6645  6.56$  5.86$  13.61$
|627>   Q  -1.3290  7.31$  6.25$  13.61$
|628>   Q  0.6645  12.27$  4.6$  15.49$
|629>   Q  0.6645  12.03$  5.99$  15.19$
|630>   Q  -1.3290  11.96$  5.35$  15.68$
|631>   Q  0.6645  9.54$  19.68$  14.17$
|632>   Q  0.6645  10.8$  20.48$  14.85$
|633>   Q  -1.3290  10.21$  20.23$  14.24$
|634>   Q  0.6645  2.07$  6.76$  10.72$
|635>   Q  0.6645  2.81$  7.89$  9.79$
|636>   Q  -1.3290  2.16$  7.41$  10.15$
|637>   Q  0.6645  3.7$  6.07$  5.17$
|638>   Q  0.6645  3.13$  7.36$  4.58$
|639>   Q  -1.3290  3.09$  6.55$  4.78$
|640>   Q  0.6645  11.96$  20$  9.94$
|641>   Q  0.6645  12.77$  20.71$  8.8$
|642>   Q  -1.3290  12.47$  20.04$  9.24$
|643>   Q  0.6645  12.19$  15.87$  18.85$
|644>   Q  0.6645  11.33$  16.98$  18.13$
|645>   Q  -1.3290  11.49$  16.24$  18.55$
|646> *
|647> 
|648>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.390000   12.470000   12.390000
  H     11.070000   13.470000   12.160000
  H     12.430000   12.400000   12.310000
  C     10.730000   11.430000   11.430000
  H     10.860000   10.370000   11.890000
  H      9.640000   11.580000   11.440000
  C     11.270000   11.280000    9.980000
  H     12.290000   10.900000    9.960000
  H     11.340000   12.260000    9.540000
  C     10.490000   10.340000    9.020000
  H     10.710000   10.570000    7.990000
  H      9.410000   10.380000    9.140000
  O     10.900000    8.990000    9.280000
  H     10.250000    8.370000    8.840000
  O     11.120000   12.300000   13.830000
  H     10.210000   12.080000   13.850000
  O     14.010000    9.450000   12.720000
  H     13.340000    8.870000   12.360000
  H     14.270000   10.030000   11.960000
  O     14.940000   12.350000   12.860000
  H     14.700000   13.030000   12.220000
  H     14.640000   12.660000   13.740000
  O     12.200000   13.730000    7.430000
  H     13.110000   13.600000    7.800000
  H     11.970000   14.690000    7.400000
  O      8.200000   13.000000    7.930000
  H      7.990000   13.200000    7.010000
  H      8.010000   12.080000    8.100000
  O      9.080000    6.590000    7.920000
  H     10.060000    6.350000    7.750000
  H      8.750000    6.860000    7.050000
  O     13.720000   15.560000   14.280000
  H     12.850000   16.030000   14.360000
  H     13.540000   14.710000   14.710000
  O      6.050000   15.580000    6.990000
  H      6.200000   16.490000    6.630000
  H      6.530000   14.940000    6.430000
  O     10.880000    4.000000    9.250000
  H     10.270000    4.530000    9.840000
  H     11.290000    4.590000    8.600000
  O     13.480000   10.860000    6.640000
  H     14.040000   10.830000    5.840000
  H     12.530000   11.070000    6.320000
  O     13.500000   15.040000    4.750000
  H     13.530000   14.450000    3.950000
  H     12.970000   14.550000    5.400000
  O     14.500000   15.200000   11.800000
  H     14.070000   15.410000   12.630000
  H     13.750000   15.280000   11.160000
  O      8.920000   10.260000    5.760000
  H      8.640000    9.500000    5.220000
  H      8.350000   10.320000    6.500000
  O     12.050000   14.840000   10.370000
  H     11.150000   14.990000   10.100000
  H     12.290000   14.070000    9.830000
  O      6.840000    5.930000    9.530000
  H      7.510000    5.660000    8.880000
  H      6.280000    5.160000    9.720000
  O     16.300000    9.750000   14.630000
  H     16.830000   10.150000   13.960000
  H     15.510000    9.360000   14.220000
  O     14.390000   12.770000    8.390000
  H     14.350000   12.150000    7.710000
  H     15.240000   13.210000    8.380000
  O     10.090000    7.830000   11.730000
  H      9.850000    6.920000   11.540000
  H     10.420000    8.280000   10.940000
  O      7.020000   13.430000   10.760000
  H      7.370000   13.360000    9.860000
  H      6.110000   13.340000   10.580000
  O      7.180000   10.550000    8.350000
  H      6.690000    9.780000    8.140000
  H      6.990000   10.560000    9.310000
  O     13.450000    8.220000   10.330000
  H     12.610000    8.560000    9.960000
  H     14.020000    8.990000   10.130000
  O      8.250000    6.730000    5.060000
  H      8.780000    6.180000    4.530000
  H      7.830000    7.510000    4.530000
  O     13.190000    9.360000   15.270000
  H     13.560000   10.040000   15.850000
  H     13.440000    9.600000   14.330000
  O     15.180000   10.290000   10.380000
  H     15.140000   11.170000   10.010000
  H     16.070000    9.970000   10.090000
  O     17.630000   11.370000   12.740000
  H     17.930000   11.800000   13.520000
  H     16.710000   11.640000   12.630000
  O     11.150000   12.010000    5.590000
  H     10.280000   11.620000    5.580000
  H     11.140000   12.730000    6.230000
  O     13.230000   13.020000   15.330000
  H     12.510000   12.720000   14.720000
  H     13.690000   12.270000   15.730000
  O      6.970000   10.640000   11.100000
  H      7.490000    9.980000   11.600000
  H      7.150000   11.530000   11.460000
  O      8.710000   11.040000   14.610000
  H      8.350000   11.590000   15.310000
  H      9.400000   10.530000   14.950000
  O     12.420000    6.850000   13.180000
  H     13.010000    6.410000   12.530000
  H     11.570000    7.060000   12.690000
  O      7.960000    8.850000   13.010000
  H      8.790000    8.570000   12.540000
  H      8.040000    9.520000   13.710000
  O      9.720000   15.320000    9.380000
  H      9.130000   14.590000    9.200000
  H      9.090000   16.000000    9.630000
  O     11.730000    5.840000    7.310000
  H     12.330000    6.610000    7.440000
  H     11.950000    5.460000    6.460000
  O     11.650000   16.370000    7.140000
  H     12.460000   16.650000    7.550000
  H     10.860000   16.720000    7.580000
  O      7.400000   13.800000    5.360000
  H      7.630000   14.470000    4.680000
  H      6.750000   13.290000    4.870000
  Q     19.030000   13.360000   17.870000
  Q     19.150000   11.800000   17.820000
  Q     18.790000   12.560000   17.650000
  Q     16.220000   20.740000    8.270000
  Q     16.150000   20.510000    9.910000
  Q     16.140000   20.960000    9.140000
  Q      9.670000    5.100000    1.720000
  Q      9.370000    3.580000    2.300000
  Q      9.730000    4.380000    2.250000
  Q     11.480000    0.690000    5.510000
  Q     10.790000   -0.700000    5.520000
  Q     10.870000    0.150000    5.370000
  Q      7.080000    9.340000   17.740000
  Q      6.140000   10.100000   18.600000
  Q      6.470000    9.860000   17.840000
  Q     10.360000   10.990000   20.360000
  Q     10.890000   11.670000   21.660000
  Q     10.660000   11.020000   21.190000
  Q     10.190000    7.040000    0.710000
  Q      9.620000    6.030000   -0.300000
  Q      9.630000    6.470000    0.380000
  Q      5.630000   14.570000   18.670000
  Q      5.640000   15.080000   20.060000
  Q      5.280000   14.780000   19.400000
  Q     10.720000    9.220000    2.680000
  Q      9.910000   10.340000    3.400000
  Q     10.120000    9.530000    3.170000
  Q     15.780000   10.110000   -0.500000
  Q     15.910000    9.510000    0.880000
  Q     15.770000   10.120000    0.310000
  Q      8.860000   15.050000   20.910000
  Q      9.930000   15.200000   19.920000
  Q      9.130000   15.080000   20.150000
  Q      5.710000   18.510000    5.210000
  Q      7.160000   18.570000    5.570000
  Q      6.400000   18.220000    5.560000
  Q     13.200000    8.470000    4.090000
  Q     11.780000    8.230000    4.450000
  Q     12.580000    8.060000    4.490000
  Q     13.560000    6.080000    4.420000
  Q     14.900000    5.530000    3.720000
  Q     14.240000    5.550000    4.280000
  Q     13.670000    0.770000    5.100000
  Q     13.750000    2.250000    5.370000
  Q     13.370000    1.530000    5.160000
  Q     14.230000   10.360000   18.520000
  Q     13.670000    9.000000   18.510000
  Q     13.620000    9.820000   18.610000
  Q      7.270000    9.130000    0.500000
  Q      8.120000    7.790000    0.440000
  Q      7.440000    8.300000    0.630000
  Q     17.370000   16.440000   15.840000
  Q     17.450000   17.920000   16.510000
  Q     17.520000   17.320000   15.890000
  Q     12.910000    3.560000    1.770000
  Q     11.670000    4.420000    2.110000
  Q     12.420000    4.290000    1.760000
  Q     14.950000   12.250000    4.030000
  Q     16.170000   11.520000    4.610000
  Q     15.350000   11.610000    4.460000
  Q     15.200000    3.890000    6.990000
  Q     15.020000    4.380000    5.560000
  Q     15.260000    3.810000    6.170000
  Q     11.710000   10.400000   18.710000
  Q     10.870000   11.710000   18.340000
  Q     10.990000   10.870000   18.470000
  Q      6.490000   20.360000   17.170000
  Q      5.860000   19.170000   17.980000
  Q      6.200000   19.560000   17.320000
  Q     10.100000    5.000000   15.600000
  Q      8.640000    5.250000   15.080000
  Q      9.240000    5.020000   15.640000
  Q      5.200000   11.120000   20.500000
  Q      5.530000    9.650000   20.510000
  Q      5.730000   10.450000   20.430000
  Q     11.340000    9.270000   15.570000
  Q     10.490000    9.690000   16.780000
  Q     10.630000    9.330000   16.020000
  Q     14.130000   12.890000    2.110000
  Q     15.200000   13.970000    1.920000
  Q     14.630000   13.520000    2.370000
  Q     13.780000   11.380000    0.500000
  Q     12.540000   11.770000    1.380000
  Q     13.250000   11.350000    1.190000
  Q     14.910000    4.060000   16.940000
  Q     14.960000    5.240000   15.970000
  Q     15.160000    4.500000   16.240000
  Q     16.010000    3.120000    9.390000
  Q     14.490000    2.740000    9.000000
  Q     15.200000    3.260000    9.100000
  Q     13.390000    6.050000    1.590000
  Q     14.520000    7.140000    1.550000
  Q     13.910000    6.650000    1.240000
  Q     20.600000   14.690000   13.740000
  Q     19.940000   16.050000   13.510000
  Q     19.960000   15.190000   13.480000
  Q      1.130000    9.080000   11.520000
  Q     -0.060000    9.630000   12.270000
  Q      0.750000    9.500000   12.120000
  Q      1.930000   10.900000    9.370000
  Q      1.410000   10.680000   10.880000
  Q      1.850000   11.050000   10.220000
  Q      5.010000   12.790000    1.050000
  Q      3.940000   12.440000    2.180000
  Q      4.730000   12.610000    1.850000
  Q     19.570000   11.020000    6.580000
  Q     20.930000   11.700000    6.560000
  Q     20.370000   11.050000    6.430000
  Q      5.190000    1.940000   13.010000
  Q      6.490000    2.330000   12.290000
  Q      5.960000    2.280000   12.940000
  Q      2.400000   13.590000   17.910000
  Q      2.170000   12.030000   17.580000
  Q      2.630000   12.790000   17.640000
  Q      2.100000    6.150000    8.600000
  Q      2.710000    4.950000    7.750000
  Q      2.140000    5.360000    8.210000
  Q      7.010000   19.710000   10.380000
  Q      7.000000   18.340000   11.240000
  Q      6.680000   19.100000   10.940000
  Q      8.150000   13.720000    1.350000
  Q      8.760000   15.020000    1.730000
  Q      8.260000   14.530000    1.260000
  Q      4.310000   12.400000   11.710000
  Q      3.650000   12.300000   10.420000
  Q      4.160000   12.640000   10.930000
  Q     13.540000   20.250000   16.270000
  Q     12.470000   19.580000   17.090000
  Q     13.130000   20.100000   16.980000
  Q      6.830000   11.690000   16.780000
  Q      6.130000   12.960000   16.280000
  Q      6.800000   12.470000   16.460000
  Q      3.610000    9.680000    4.040000
  Q      2.130000    9.520000    4.190000
  Q      2.930000    9.300000    4.320000
  Q      3.190000   12.410000   20.910000
  Q      4.220000   13.210000   20.230000
  Q      3.970000   12.600000   20.740000
  Q     15.090000   15.820000   15.920000
  Q     16.230000   14.880000   16.170000
  Q     15.690000   15.510000   16.350000
  Q      5.020000    8.530000   14.350000
  Q      5.790000    8.860000   13.090000
  Q      5.130000    8.890000   13.590000
  Q     16.070000   15.360000    7.440000
  Q     17.130000   14.920000    8.480000
  Q     16.500000   14.810000    7.900000
  Q      1.800000   15.260000   15.900000
  Q      1.460000   15.100000   14.390000
  Q      1.880000   15.410000   15.070000
  Q     19.180000    6.810000   12.390000
  Q     20.080000    7.100000   11.200000
  Q     19.770000    6.610000   11.830000
  Q     13.350000    0.930000    7.590000
  Q     14.590000    0.570000    8.400000
  Q     13.820000    0.820000    8.270000
  Q     17.230000    8.030000    5.960000
  Q     16.980000    6.810000    5.190000
  Q     17.460000    7.380000    5.490000
  Q     13.550000   18.220000    8.850000
  Q     14.420000   17.020000    9.090000
  Q     13.980000   17.520000    8.630000
  Q      2.730000   16.830000   13.680000
  Q      1.870000   17.750000   12.900000
  Q      2.560000   17.300000   13.020000
  Q      1.950000    5.500000   12.640000
  Q      2.390000    4.700000   11.360000
  Q      2.480000    5.270000   12.000000
  Q      9.220000    7.990000   16.420000
  Q      8.620000    6.750000   16.920000
  Q      8.660000    7.560000   16.850000
  Q      3.860000   13.600000   16.340000
  Q      3.990000   14.390000   15.140000
  Q      4.210000   13.770000   15.610000
  Q      9.880000    1.620000    6.290000
  Q     10.230000    2.860000    7.230000
  Q      9.810000    2.150000    6.960000
  Q     13.830000    9.920000    2.130000
  Q     14.650000   10.050000    3.390000
  Q     14.180000    9.620000    2.860000
  Q     17.790000   11.640000    8.380000
  Q     17.150000   10.700000    7.280000
  Q     17.570000   11.430000    7.580000
  Q     17.700000    8.290000   20.250000
  Q     16.290000    8.210000   19.590000
  Q     16.860000    8.150000   20.250000
  Q      8.640000    1.350000   14.760000
  Q      9.550000    0.250000   14.250000
  Q      9.200000    1.010000   14.240000
  Q      2.680000   13.790000    5.720000
  Q      2.890000   12.240000    6.150000
  Q      2.520000   12.930000    5.760000
  Q     13.330000    9.150000    7.240000
  Q     13.140000    8.030000    6.270000
  Q     13.310000    8.310000    7.040000
  Q     17.000000   12.260000   18.590000
  Q     15.750000   12.380000   19.560000
  Q     16.170000   12.060000   18.890000
  Q     18.670000   13.020000   10.220000
  Q     18.450000   11.740000   11.050000
  Q     18.490000   12.210000   10.340000
  Q     19.590000   15.130000    9.770000
  Q     18.150000   15.810000    9.970000
  Q     18.730000   15.240000    9.640000
  Q     16.510000    8.780000    7.950000
  Q     15.480000    8.740000    6.890000
  Q     16.200000    8.970000    7.200000
  Q      5.000000   10.950000   13.610000
  Q      4.450000   12.500000   13.950000
  Q      4.620000   11.750000   13.500000
  Q     16.710000    7.140000   13.280000
  Q     17.560000    8.190000   12.560000
  Q     17.440000    7.530000   13.090000
  Q     10.180000   12.790000    1.900000
  Q     11.270000   13.810000    1.400000
  Q     10.850000   13.020000    1.470000
  Q      1.780000   17.200000    8.810000
  Q      2.650000   16.010000    9.260000
  Q      2.000000   16.390000    8.890000
  Q      7.130000   16.690000   12.920000
  Q      7.090000   16.110000   11.480000
  Q      7.240000   16.670000   12.080000
  Q      5.060000    8.510000   16.700000
  Q      5.390000    7.120000   16.150000
  Q      4.990000    7.870000   16.180000
  Q      3.400000   19.260000   12.310000
  Q      4.760000   19.810000   11.880000
  Q      3.940000   19.830000   12.030000
  Q     14.070000   16.090000   19.700000
  Q     14.540000   15.710000   18.290000
  Q     14.030000   15.670000   18.990000
  Q      8.590000   19.660000    4.400000
  Q      8.140000   20.350000    5.720000
  Q      8.480000   19.750000    5.220000
  Q     13.280000   22.110000   13.840000
  Q     12.910000   21.950000   15.360000
  Q     13.070000   21.720000   14.550000
  Q      4.990000   11.420000    6.120000
  Q      5.300000   11.420000    7.510000
  Q      4.800000   11.430000    6.890000
  Q      6.360000    2.260000    6.950000
  Q      7.780000    2.060000    7.560000
  Q      6.950000    2.210000    7.590000
  Q     16.610000   17.520000   10.600000
  Q     15.770000   16.230000   10.810000
  Q     16.290000   16.770000   10.420000
  Q      7.520000   13.800000   12.480000
  Q      6.950000   13.030000   13.610000
  Q      7.370000   13.670000   13.280000
  Q      2.760000   15.730000    7.200000
  Q      4.290000   15.440000    6.810000
  Q      3.410000   15.420000    6.730000
  Q     20.260000   12.250000   14.530000
  Q     19.500000   11.580000   15.730000
  Q     19.680000   11.750000   14.920000
  Q     12.480000    4.590000    4.250000
  Q     10.990000    4.410000    4.210000
  Q     11.690000    4.670000    4.530000
  Q     17.630000   15.450000    4.570000
  Q     16.880000   16.690000    4.750000
  Q     17.460000   16.230000    4.410000
  Q     11.420000   17.290000    3.820000
  Q     11.360000   16.700000    5.210000
  Q     11.080000   17.180000    4.590000
  Q      7.850000   13.970000   17.140000
  Q      8.380000   14.680000   18.420000
  Q      7.950000   14.630000   17.690000
  Q      9.310000   16.150000    4.070000
  Q      7.780000   16.640000    3.840000
  Q      8.450000   16.080000    3.860000
  Q     13.210000    4.130000   12.070000
  Q     11.820000    4.120000   11.360000
  Q     12.390000    4.050000   12.000000
  Q     13.770000   17.990000    2.590000
  Q     13.800000   17.060000    3.830000
  Q     13.530000   17.340000    3.080000
  Q      3.740000   16.290000   11.480000
  Q      4.250000   14.950000   10.990000
  Q      4.100000   15.750000   10.940000
  Q      8.300000    0.550000   12.520000
  Q      8.700000    1.040000   11.190000
  Q      8.160000    0.730000   11.690000
  Q      8.990000   14.740000   14.600000
  Q      9.680000   14.580000   16.050000
  Q      9.450000   14.960000   15.300000
  Q      6.610000   19.400000   13.960000
  Q      7.470000   19.970000   12.890000
  Q      7.200000   19.890000   13.660000
  Q      1.310000   10.780000   13.860000
  Q      2.750000   10.960000   13.990000
  Q      1.980000   11.050000   14.250000
  Q     13.260000    0.080000   10.910000
  Q     12.860000    1.310000   11.700000
  Q     13.200000    0.540000   11.590000
  Q      8.440000    3.860000   17.240000
  Q      8.290000    2.630000   18.230000
  Q      8.230000    3.480000   17.970000
  Q      5.440000   18.800000   15.730000
  Q      5.690000   17.470000   15.200000
  Q      5.290000   18.210000   15.200000
  Q     21.120000    8.510000    9.460000
  Q     20.130000    9.210000   10.610000
  Q     20.490000    8.540000   10.050000
  Q      5.310000    9.590000   10.770000
  Q      4.070000    8.840000   11.490000
  Q      4.530000    9.210000   10.810000
  Q      7.800000   20.980000    8.440000
  Q      8.590000   19.690000    8.710000
  Q      8.230000   20.420000    8.910000
  Q      5.000000    3.180000   10.530000
  Q      6.350000    2.930000    9.610000
  Q      5.720000    3.380000   10.060000
  Q     20.240000    7.840000   15.600000
  Q     18.910000    8.460000   14.920000
  Q     19.550000    8.340000   15.500000
  Q      8.710000   17.840000   19.510000
  Q      8.610000   19.150000   20.450000
  Q      8.760000   18.320000   20.240000
  Q     11.290000    5.860000   18.720000
  Q     11.910000    6.000000   17.470000
  Q     11.890000    6.140000   18.270000
  Q     16.690000   19.590000   12.550000
  Q     15.210000   19.920000   12.180000
  Q     16.060000   19.870000   12.050000
  Q      5.700000    7.660000    8.610000
  Q      4.800000    8.840000    8.290000
  Q      5.430000    8.320000    8.170000
  Q     15.540000   11.360000   17.230000
  Q     15.530000   10.820000   15.700000
  Q     15.210000   11.140000   16.440000
  Q     17.000000    7.710000    9.830000
  Q     18.390000    8.440000    9.480000
  Q     17.560000    8.370000    9.680000
  Q      8.340000    5.660000   10.670000
  Q      8.490000    5.250000   12.100000
  Q      8.730000    5.350000   11.320000
  Q      7.270000   16.460000   20.840000
  Q      6.370000   15.850000   22.020000
  Q      6.550000   16.260000   21.290000
  Q     14.790000   17.230000    6.670000
  Q     14.700000   15.930000    5.640000
  Q     15.020000   16.680000    5.990000
  Q      7.800000   16.510000   15.470000
  Q      6.700000   15.590000   15.190000
  Q      7.040000   16.320000   15.180000
  Q      9.920000   18.310000   17.160000
  Q     11.030000   17.900000   16.170000
  Q     10.700000   18.360000   16.820000
  Q     17.740000   15.330000   20.860000
  Q     17.330000   15.360000   19.380000
  Q     17.230000   15.440000   20.190000
  Q     18.200000   18.510000   14.240000
  Q     19.010000   18.600000   12.860000
  Q     18.500000   18.880000   13.510000
  Q     14.060000    7.550000   15.220000
  Q     14.170000    6.470000   14.070000
  Q     14.380000    6.850000   14.830000
  Q      6.420000    0.390000   10.550000
  Q      6.100000    0.680000    9.190000
  Q      5.960000    0.310000    9.900000
  Q     10.740000   16.420000   14.610000
  Q     11.290000   17.630000   13.890000
  Q     11.160000   17.140000   14.550000
  Q      7.700000    1.670000    2.050000
  Q      6.830000    2.800000    2.720000
  Q      7.400000    2.170000    2.680000
  Q      4.980000    3.770000    7.860000
  Q      4.830000    4.850000    6.860000
  Q      4.570000    4.200000    7.320000
  Q     15.780000    2.400000   13.180000
  Q     15.490000    3.130000   14.470000
  Q     15.530000    3.050000   13.650000
  Q     11.680000   16.120000    0.890000
  Q     12.660000   15.740000    1.850000
  Q     12.030000   15.560000    1.360000
  Q      5.700000    7.050000   19.630000
  Q      5.970000    7.520000   20.990000
  Q      5.540000    7.530000   20.300000
  Q     11.680000   13.540000   16.660000
  Q     10.750000   14.440000   17.540000
  Q     11.000000   13.740000   17.120000
  Q      8.070000   11.660000    2.460000
  Q      8.400000   12.620000    3.720000
  Q      8.540000   12.200000    2.980000
  Q     11.810000   19.440000    7.180000
  Q     11.460000   18.800000    5.770000
  Q     11.620000   19.430000    6.330000
  Q      6.750000   17.140000    9.680000
  Q      6.580000   16.270000    8.470000
  Q      7.050000   16.630000    9.090000
  Q      6.700000    6.430000   17.620000
  Q      5.910000    5.130000   17.610000
  Q      6.090000    5.890000   17.890000
  Q     15.680000   19.080000   17.100000
  Q     16.600000   20.040000   17.950000
  Q     16.260000   19.280000   17.680000
  Q      7.520000   17.890000   16.950000
  Q      8.380000   16.590000   17.470000
  Q      8.190000   17.380000   17.170000
  Q     15.620000   13.900000   21.060000
  Q     14.330000   13.650000   20.200000
  Q     14.980000   13.430000   20.710000
  Q      6.540000    6.200000    5.600000
  Q      5.490000    7.070000    6.450000
  Q      5.750000    6.460000    5.900000
  Q     19.070000   15.520000    7.310000
  Q     19.040000   15.160000    5.810000
  Q     19.330000   15.540000    6.510000
  Q      4.640000   17.040000    9.610000
  Q      4.920000   18.420000    9.910000
  Q      4.800000   17.810000    9.380000
  Q     12.260000    8.090000    0.620000
  Q     11.240000    9.160000    0.230000
  Q     11.540000    8.540000    0.680000
  Q     11.250000   17.030000   11.320000
  Q     11.120000   18.490000   11.780000
  Q     11.380000   17.670000   11.820000
  Q      4.470000    9.170000    1.720000
  Q      4.650000   10.700000    1.600000
  Q      4.670000    9.940000    1.990000
  Q     18.490000   14.620000   14.920000
  Q     18.120000   13.500000   15.950000
  Q     17.980000   14.220000   15.480000
  Q     19.400000    8.410000    2.900000
  Q     18.180000    8.420000    3.970000
  Q     18.670000    8.680000    3.300000
  Q     17.570000   13.240000    6.130000
  Q     18.230000   13.100000    4.680000
  Q     17.870000   13.510000    5.360000
  Q     14.750000    6.960000    9.540000
  Q     15.270000    5.520000    9.350000
  Q     15.300000    6.330000    9.590000
  Q      5.370000    4.040000   13.390000
  Q      4.290000    5.160000   13.060000
  Q      4.940000    4.790000   13.490000
  Q     15.210000    4.830000   12.570000
  Q     15.080000    5.890000   11.410000
  Q     14.830000    5.400000   12.090000
  Q      8.840000   11.180000    0.230000
  Q      7.380000   11.230000   -0.310000
  Q      8.000000   11.360000    0.240000
  Q     19.320000   10.480000   12.670000
  Q     20.420000   11.090000   11.710000
  Q     19.990000   10.470000   12.110000
  Q     10.030000    1.280000    8.720000
  Q      9.160000    0.250000    9.300000
  Q      9.810000    0.750000    9.310000
  Q     12.960000   18.330000   12.780000
  Q     13.080000   19.650000   13.580000
  Q     13.360000   18.980000   13.140000
  Q      1.800000    9.180000    7.560000
  Q      3.120000   10.010000    7.120000
  Q      2.540000    9.650000    7.650000
  Q      5.390000   11.940000    3.650000
  Q      6.260000   10.660000    4.210000
  Q      5.840000   11.460000    4.220000
  Q     15.270000    7.630000   17.630000
  Q     13.890000    7.050000   18.180000
  Q     14.730000    7.310000   18.200000
  Q      6.450000    9.000000    2.740000
  Q      7.890000    9.070000    2.920000
  Q      7.110000    9.040000    3.190000
  Q     11.940000    3.290000   13.840000
  Q     10.730000    2.720000   14.370000
  Q     11.490000    2.990000   14.470000
  Q     14.450000   18.350000   14.850000
  Q     15.880000   17.970000   15.430000
  Q     15.100000   18.320000   15.420000
  Q     11.250000   20.740000   12.250000
  Q     10.330000   20.680000   10.930000
  Q     10.950000   20.410000   11.480000
  Q      8.360000   17.760000    8.190000
  Q      9.160000   18.510000    6.960000
  Q      9.030000   18.120000    7.740000
  Q     17.520000    7.490000   17.270000
  Q     16.880000    8.450000   16.250000
  Q     17.020000    8.140000   17.030000
  Q     16.900000    6.200000    2.550000
  Q     17.330000    4.950000    3.420000
  Q     16.900000    5.700000    3.240000
  Q      7.510000    7.060000   13.550000
  Q      6.560000    5.860000   13.610000
  Q      7.310000    6.250000   13.610000
  Q     12.270000    4.600000   15.490000
  Q     12.030000    5.990000   15.190000
  Q     11.960000    5.350000   15.680000
  Q      9.540000   19.680000   14.170000
  Q     10.800000   20.480000   14.850000
  Q     10.210000   20.230000   14.240000
  Q      2.070000    6.760000   10.720000
  Q      2.810000    7.890000    9.790000
  Q      2.160000    7.410000   10.150000
  Q      3.700000    6.070000    5.170000
  Q      3.130000    7.360000    4.580000
  Q      3.090000    6.550000    4.780000
  Q     11.960000   20.000000    9.940000
  Q     12.770000   20.710000    8.800000
  Q     12.470000   20.040000    9.240000
  Q     12.190000   15.870000   18.850000
  Q     11.330000   16.980000   18.130000
  Q     11.490000   16.240000   18.550000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   21.523981   23.564885   23.413707
   1 H     1.0000    0     1.008   20.919268   25.454611   22.979070
   2 H     1.0000    0     1.008   23.489296   23.432604   23.262529
   3 C     6.0000    0    12.011   20.276761   21.599570   21.599570
   4 H     1.0000    0     1.008   20.522426   19.596460   22.468844
   5 H     1.0000    0     1.008   18.216960   21.883029   21.618467
   6 C     6.0000    0    12.011   21.297214   21.316111   18.859467
   7 H     1.0000    0     1.008   23.224734   20.598015   18.821672
   8 H     1.0000    0     1.008   21.429494   23.168042   18.027987
   9 C     6.0000    0    12.011   19.823227   19.539768   17.045330
  10 H     1.0000    0     1.008   20.238967   19.974405   15.098912
  11 H     1.0000    0     1.008   17.782323   19.615357   17.272097
  12 O     8.0000    0    15.999   20.598015   16.988638   17.536659
  13 H     1.0000    0     1.008   19.369693   15.817008   16.705179
  14 O     8.0000    0    15.999   21.013755   23.243631   26.134912
  15 H     1.0000    0     1.008   19.294104   22.827892   26.172707
  16 O     8.0000    0    15.999   26.475063   17.857912   24.037316
  17 H     1.0000    0     1.008   25.208947   16.761871   23.357015
  18 H     1.0000    0     1.008   26.966392   18.953953   22.601125
  19 O     8.0000    0    15.999   28.232508   23.338118   24.301878
  20 H     1.0000    0     1.008   27.778974   24.623132   23.092453
  21 H     1.0000    0     1.008   27.665591   23.923933   25.964837
  22 O     8.0000    0    15.999   23.054659   25.945940   14.040665
  23 H     1.0000    0     1.008   24.774310   25.700275   14.739864
  24 H     1.0000    0     1.008   22.620022   27.760077   13.983973
  25 O     8.0000    0    15.999   15.495754   24.566440   14.985528
  26 H     1.0000    0     1.008   15.098912   24.944385   13.246980
  27 H     1.0000    0     1.008   15.136706   22.827892   15.306782
  28 O     8.0000    0    15.999   17.158713   12.453295   14.966631
  29 H     1.0000    0     1.008   19.010645   11.999761   14.645378
  30 H     1.0000    0     1.008   16.535104   12.963521   13.322569
  31 O     8.0000    0    15.999   25.927043   29.404139   26.985289
  32 H     1.0000    0     1.008   24.282981   30.292310   27.136467
  33 H     1.0000    0     1.008   25.586892   27.797871   27.797871
  34 O     8.0000    0    15.999   11.432843   29.441933   13.209186
  35 H     1.0000    0     1.008   11.716302   31.161584   12.528884
  36 H     1.0000    0     1.008   12.339912   28.232508   12.150939
  37 O     8.0000    0    15.999   20.560220    7.558905   17.479967
  38 H     1.0000    0     1.008   19.407487    8.560459   18.594905
  39 H     1.0000    0     1.008   21.335008    8.673843   16.251645
  40 O     8.0000    0    15.999   25.473508   20.522426   12.547782
  41 H     1.0000    0     1.008   26.531755   20.465734   11.036001
  42 H     1.0000    0     1.008   23.678268   20.919268   11.943069
  43 O     8.0000    0    15.999   25.511303   28.421481    8.976199
  44 H     1.0000    0     1.008   25.567995   27.306543    7.464418
  45 H     1.0000    0     1.008   24.509748   27.495515   10.204521
  46 O     8.0000    0    15.999   27.401029   28.723837   22.298768
  47 H     1.0000    0     1.008   26.588447   29.120680   23.867241
  48 H     1.0000    0     1.008   25.983734   28.875015   21.089344
  49 O     8.0000    0    15.999   16.856357   19.388590   10.884823
  50 H     1.0000    0     1.008   16.327234   17.952398    9.864370
  51 H     1.0000    0     1.008   15.779213   19.501974   12.283220
  52 O     8.0000    0    15.999   22.771200   28.043536   19.596460
  53 H     1.0000    0     1.008   21.070446   28.326995   19.086234
  54 H     1.0000    0     1.008   23.224734   26.588447   18.576008
  55 O     8.0000    0    15.999   12.925727   11.206076   18.009090
  56 H     1.0000    0     1.008   14.191843   10.695850   16.780768
  57 H     1.0000    0     1.008   11.867480    9.750987   18.368138
  58 O     8.0000    0    15.999   30.802536   18.424830   27.646693
  59 H     1.0000    0     1.008   31.804091   19.180720   26.380577
  60 H     1.0000    0     1.008   29.309652   17.687837   26.871906
  61 O     8.0000    0    15.999   27.193159   24.131803   15.854802
  62 H     1.0000    0     1.008   27.117570   22.960173   14.569788
  63 H     1.0000    0     1.008   28.799426   24.963282   15.835905
  64 O     8.0000    0    15.999   19.067337   14.796556   22.166488
  65 H     1.0000    0     1.008   18.613802   13.076905   21.807440
  66 H     1.0000    0     1.008   19.690946   15.646932   20.673604
  67 O     8.0000    0    15.999   13.265877   25.379022   20.333453
  68 H     1.0000    0     1.008   13.927282   25.246741   18.632700
  69 H     1.0000    0     1.008   11.546227   25.208947   19.993302
  70 O     8.0000    0    15.999   13.568234   19.936611   15.779213
  71 H     1.0000    0     1.008   12.642268   18.481522   15.382371
  72 H     1.0000    0     1.008   13.209186   19.955508   17.593350
  73 O     8.0000    0    15.999   25.416817   15.533549   19.520871
  74 H     1.0000    0     1.008   23.829447   16.176056   18.821672
  75 H     1.0000    0     1.008   26.493960   16.988638   19.142926
  76 O     8.0000    0    15.999   15.590241   12.717857    9.562014
  77 H     1.0000    0     1.008   16.591795   11.678508    8.560459
  78 H     1.0000    0     1.008   14.796556   14.191843    8.560459
  79 O     8.0000    0    15.999   24.925488   17.687837   28.856118
  80 H     1.0000    0     1.008   25.624686   18.972850   29.952159
  81 H     1.0000    0     1.008   25.397919   18.141371   27.079775
  82 O     8.0000    0    15.999   28.686043   19.445282   19.615357
  83 H     1.0000    0     1.008   28.610454   21.108241   18.916159
  84 H     1.0000    0     1.008   30.367899   18.840570   19.067337
  85 O     8.0000    0    15.999   33.315872   21.486186   24.075111
  86 H     1.0000    0     1.008   33.882790   22.298768   25.549097
  87 H     1.0000    0     1.008   31.577324   21.996412   23.867241
  88 O     8.0000    0    15.999   21.070446   22.695611   10.563569
  89 H     1.0000    0     1.008   19.426385   21.958618   10.544672
  90 H     1.0000    0     1.008   21.051549   24.056214   11.772994
  91 O     8.0000    0    15.999   25.001077   24.604234   28.969502
  92 H     1.0000    0     1.008   23.640474   24.037316   27.816769
  93 H     1.0000    0     1.008   25.870351   23.186940   29.725392
  94 O     8.0000    0    15.999   13.171391   20.106686   20.975960
  95 H     1.0000    0     1.008   14.154049   18.859467   21.920823
  96 H     1.0000    0     1.008   13.511542   21.788542   21.656261
  97 O     8.0000    0    15.999   16.459515   20.862577   27.608899
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  99 H     1.0000    0     1.008   17.763426   19.898816   28.251406
 100 O     8.0000    0    15.999   23.470399   12.944624   24.906590
 101 H     1.0000    0     1.008   24.585337   12.113145   23.678268
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 257 Q     0.6645    0     0.000   30.670255   28.119125   30.556872
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 260 Q     0.6645    0     0.000   10.941514   16.742974   24.736515
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 262 Q     0.6645    0     0.000   30.367899   29.026193   14.059562
 263 Q     0.6645    0     0.000   32.371009   28.194714   16.024878
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 332 Q     0.6645    0     0.000   21.297214   26.097118    2.645617
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 491 Q     0.6645    0     0.000   23.923933   29.744289    3.495993
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 497 Q     0.6645    0     0.000   20.314556   27.287645   33.145796
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 503 Q     0.6645    0     0.000   21.656261   35.526851   10.903720
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 505 Q     0.6645    0     0.000   12.755651   32.389906   18.292549
 506 Q     0.6645    0     0.000   12.434398   30.745844   16.005980
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 508 Q     0.6645    0     0.000   12.661165   12.150939   33.296974
 509 Q     0.6645    0     0.000   11.168281    9.694295   33.278077
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 511 Q     0.6645    0     0.000   29.630906   36.055975   32.314317
 512 Q     0.6645    0     0.000   31.369454   37.870112   33.920584
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 514 Q     0.6645    0     0.000   14.210741   33.807201   32.030858
 515 Q     0.6645    0     0.000   15.835905   31.350557   33.013516
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 517 Q     0.6645    0     0.000   29.517522   26.267193   39.797632
 518 Q     0.6645    0     0.000   27.079775   25.794762   38.172468
 519 Q    -1.3290    0     0.000   28.308097   25.379022   39.136228
 520 Q     0.6645    0     0.000   12.358809   11.716302   10.582466
 521 Q     0.6645    0     0.000   10.374596   13.360364   12.188734
 522 Q    -1.3290    0     0.000   10.865925   12.207631   11.149384
 523 Q     0.6645    0     0.000   36.037077   29.328550   13.813898
 524 Q     0.6645    0     0.000   35.980386   28.648248   10.979309
 525 Q    -1.3290    0     0.000   36.528406   29.366344   12.302117
 526 Q     0.6645    0     0.000    8.768329   32.200933   18.160268
 527 Q     0.6645    0     0.000    9.297453   34.808755   18.727186
 528 Q    -1.3290    0     0.000    9.070685   33.656022   17.725631
 529 Q     0.6645    0     0.000   23.168042   15.287884    1.171630
 530 Q     0.6645    0     0.000   21.240522   17.309891    0.434637
 531 Q    -1.3290    0     0.000   21.807440   16.138261    1.285014
 532 Q     0.6645    0     0.000   21.259419   32.182036   21.391700
 533 Q     0.6645    0     0.000   21.013755   34.941036   22.260974
 534 Q    -1.3290    0     0.000   21.505083   33.391461   22.336563
 535 Q     0.6645    0     0.000    8.447076   17.328789    3.250329
 536 Q     0.6645    0     0.000    8.787227   20.220070    3.023562
 537 Q    -1.3290    0     0.000    8.825021   18.783878    3.760555
 538 Q     0.6645    0     0.000   34.941036   27.627796   28.194714
 539 Q     0.6645    0     0.000   34.241838   25.511303   30.141132
 540 Q    -1.3290    0     0.000   33.977276   26.871906   29.252961
 541 Q     0.6645    0     0.000   36.660687   15.892597    5.480206
 542 Q     0.6645    0     0.000   34.355221   15.911494    7.502213
 543 Q    -1.3290    0     0.000   35.281187   16.402823    6.236096
 544 Q     0.6645    0     0.000   33.202488   25.019974   11.584021
 545 Q     0.6645    0     0.000   34.449707   24.755412    8.843918
 546 Q    -1.3290    0     0.000   33.769406   25.530200   10.128932
 547 Q     0.6645    0     0.000   27.873460   13.152494   18.027987
 548 Q     0.6645    0     0.000   28.856118   10.431288   17.668939
 549 Q    -1.3290    0     0.000   28.912810   11.961966   18.122474
 550 Q     0.6645    0     0.000   10.147829    7.634494   25.303433
 551 Q     0.6645    0     0.000    8.106925    9.750987   24.679823
 552 Q    -1.3290    0     0.000    9.335247    9.051788   25.492406
 553 Q     0.6645    0     0.000   28.742734    9.127377   23.753858
 554 Q     0.6645    0     0.000   28.497070   11.130487   21.561775
 555 Q    -1.3290    0     0.000   28.024639   10.204521   22.846789
 556 Q     0.6645    0     0.000   16.705179   21.127138    0.434637
 557 Q     0.6645    0     0.000   13.946179   21.221624   -0.585815
 558 Q    -1.3290    0     0.000   15.117809   21.467289    0.453534
 559 Q     0.6645    0     0.000   36.509509   19.804330   23.942830
 560 Q     0.6645    0     0.000   38.588208   20.957063   22.128693
 561 Q    -1.3290    0     0.000   37.775625   19.785433   22.884583
 562 Q     0.6645    0     0.000   18.953953    2.418849   16.478412
 563 Q     0.6645    0     0.000   17.309891    0.472432   17.574453
 564 Q    -1.3290    0     0.000   18.538213    1.417295   17.593350
 565 Q     0.6645    0     0.000   24.490851   34.638680   24.150700
 566 Q     0.6645    0     0.000   24.717618   37.133119   25.662481
 567 Q    -1.3290    0     0.000   25.246741   35.867002   24.831001
 568 Q     0.6645    0     0.000    3.401507   17.347686   14.286330
 569 Q     0.6645    0     0.000    5.895946   18.916159   13.454850
 570 Q    -1.3290    0     0.000    4.799904   18.235857   14.456405
 571 Q     0.6645    0     0.000   10.185624   22.563330    6.897500
 572 Q     0.6645    0     0.000   11.829686   20.144481    7.955747
 573 Q    -1.3290    0     0.000   11.036001   21.656261    7.974644
 574 Q     0.6645    0     0.000   28.856118   14.418610   33.315872
 575 Q     0.6645    0     0.000   26.248296   13.322569   34.355221
 576 Q    -1.3290    0     0.000   27.835666   13.813898   34.393016
 577 Q     0.6645    0     0.000   12.188734   17.007535    5.177850
 578 Q     0.6645    0     0.000   14.909939   17.139816    5.518000
 579 Q    -1.3290    0     0.000   13.435953   17.083124    6.028226
 580 Q     0.6645    0     0.000   22.563330    6.217199   26.153810
 581 Q     0.6645    0     0.000   20.276761    5.140055   27.155365
 582 Q    -1.3290    0     0.000   21.712953    5.650281   27.344337
 583 Q     0.6645    0     0.000   27.306543   34.676475   28.062433
 584 Q     0.6645    0     0.000   30.008851   33.958379   29.158474
 585 Q    -1.3290    0     0.000   28.534865   34.619783   29.139577
 586 Q     0.6645    0     0.000   21.259419   39.192920   23.149145
 587 Q     0.6645    0     0.000   19.520871   39.079536   20.654707
 588 Q    -1.3290    0     0.000   20.692501   38.569310   21.694056
 589 Q     0.6645    0     0.000   15.798110   33.561536   15.476857
 590 Q     0.6645    0     0.000   17.309891   34.978831   13.152494
 591 Q    -1.3290    0     0.000   17.064227   34.241838   14.626480
 592 Q     0.6645    0     0.000   33.108002   14.154049   32.635570
 593 Q     0.6645    0     0.000   31.898577   15.968186   30.708050
 594 Q    -1.3290    0     0.000   32.163139   15.382371   32.182036
 595 Q     0.6645    0     0.000   31.936372   11.716302    4.818802
 596 Q     0.6645    0     0.000   32.748954    9.354144    6.462863
 597 Q    -1.3290    0     0.000   31.936372   10.771439    6.122713
 598 Q     0.6645    0     0.000   14.191843   13.341467   25.605789
 599 Q     0.6645    0     0.000   12.396603   11.073795   25.719173
 600 Q    -1.3290    0     0.000   13.813898   11.810788   25.719173
 601 Q     0.6645    0     0.000   23.186940    8.692740   29.271858
 602 Q     0.6645    0     0.000   22.733405   11.319460   28.704940
 603 Q    -1.3290    0     0.000   22.601125   10.110035   29.630906
 604 Q     0.6645    0     0.000   18.027987   37.189810   26.777419
 605 Q     0.6645    0     0.000   20.409042   38.701591   28.062433
 606 Q    -1.3290    0     0.000   19.294104   38.229160   26.909700
 607 Q     0.6645    0     0.000    3.911733   12.774549   20.257864
 608 Q     0.6645    0     0.000    5.310130   14.909939   18.500419
 609 Q    -1.3290    0     0.000    4.081808   14.002871   19.180720
 610 Q     0.6645    0     0.000    6.991987   11.470638    9.769884
 611 Q     0.6645    0     0.000    5.914843   13.908384    8.654946
 612 Q    -1.3290    0     0.000    5.839254   12.377706    9.032891
 613 Q     0.6645    0     0.000   22.601125   37.794523   18.783878
 614 Q     0.6645    0     0.000   24.131803   39.136228   16.629590
 615 Q    -1.3290    0     0.000   23.564885   37.870112   17.461069
 616 Q     0.6645    0     0.000   23.035762   29.989954   35.621338
 617 Q     0.6645    0     0.000   21.410597   32.087550   34.260735
 618 Q    -1.3290    0     0.000   21.712953   30.689152   35.054420

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.074848826580     0.00000000     0.00000000
 H      1   2   0     1.045418576456   110.00451879     0.00000000
 C      1   2   3     1.561665777303   111.23637474   238.87671417
 H      4   1   2     1.162798348812   108.46026891   195.64999381
 H      4   1   2     1.100318135813   108.80146011   307.45120473
 C      4   1   2     1.554541733116   119.39581238    76.89032425
 H      7   4   1     1.088668912021   112.10310988    65.33101227
 H      7   4   1     1.076522178127   108.42027056   310.56653498
 C      7   4   1     1.553576518875   117.40993330   186.12446403
 H     10   7   4     1.078053801997   111.02900092   159.52863317
 H     10   7   4     1.087382177525   114.09236580    37.90694496
 O     10   7   4     1.434642812689   108.29363765   278.42341164
 H     13  10   7     1.000249968758   108.53231146   165.96660115
 O      1   2   3     1.474923726841   105.16802776   111.92325425
 H     15   1   2     0.936429388689   103.05135790    82.34441040
 O      3   1   2     3.371498183301   121.03002536   183.98715869
 H     17   3   1     0.956504051220    99.00579329    33.20709224
 H     17   3   1     0.990757286120    61.14947407   134.84817474
 O      3   1   2     2.570038910211   163.03888262    95.74518041
 H     20   3   1     0.964157663456    66.49166342   239.07638562
 H     20   3   1     0.980051019080    83.51448697   351.10904175
 O      9   7   4     2.711567812171   146.32383660   171.80911676
 H     23   9   7     0.990908673895    85.96215900   286.13695893
 H     23   9   7     0.987623410010   118.47237419   174.79199765
 O     12  10   7     3.129313023652   111.84942039    74.56996043
 H     26  12  10     0.964624279189   128.79577798    80.88627940
 H     26  12  10     0.954672718789    36.99042083   149.08831000
 O     14  13  10     2.320280155498   167.85319774   168.07253970
 H     29  14  13     1.023181313356    76.28185802   327.34112420
 H     29  14  13     0.968865315717   108.30087847   226.85029947
 O     22  20   3     3.089983818728   123.01910643   284.60611728
 H     32  22  20     0.992068546019   136.03987017    99.73897366
 H     32  22  20     0.969432823872    46.36240958   155.87265000
 O     27  26  12     3.070569979662   107.72579723   161.74138843
 H     35  27  26     0.990050503762   128.24861792   114.97974484
 H     35  27  26     0.976524449259    35.43131883   181.00046603
 O     30  29  14     2.906011011679   111.97410027   113.70289094
 H     38  30  29     1.000549848833    72.78150303   321.72553102
 H     38  30  29     0.968865315717    44.00073661   176.66101450
 O     24  23   9     2.998349546000    95.09200378    81.37678798
 H     41  24  23     0.976985158536   114.55635537   101.96251186
 H     41  24  23     1.024207010326    79.57461398   358.58812703
 O     25  23   9     3.079918830099    91.19806602   178.99790223
 H     44  25  23     0.994484791236   129.77047802    41.82390656
 H     44  25  23     0.971339281611    25.29081471    31.36566865
 O     21  20   3     2.219301691974   146.89439772   111.87317794
 H     47  21  20     0.958070978581    95.21062338   315.03097065
 H     47  21  20     0.989191589127   105.65518841   211.33811099
 O     11  10   7     2.876299706220   126.21022459   211.11644437
 H     50  11  10     0.973447481891   133.88653171   280.38152967
 H     50  11  10     0.936002136750    76.06157246    22.46800747
 O     49  47  21     1.925538885611   156.39844368    35.59185328
 H     53  49  47     0.951525091629   156.27078829   117.57972890
 H     53  49  47     0.970618359604   101.02451589   279.80359364
 O     29  14  13     2.836423804723   110.58907515   108.94343076
 H     56  29  14     0.971750996912    30.73698270   205.18632528
 H     56  29  14     0.970875893202   138.68919433   205.55305506
 O     17   3   1     2.997031865029   110.36466202   229.16670226
 H     59  17   3     0.943292107462    91.09447348   282.36688107
 H     59  17   3     0.971750996912    21.52784229   134.84271380
 O     24  23   9     1.635665002377   156.91426272    51.62715094
 H     62  24  23     0.921086315174    92.36614730    47.39371172
 H     62  24  23     0.957183368013   117.25157458   161.24507447
 O      5   4   1     2.658965964431   144.55058191   167.73696337
 H     65   5   4     0.960104161016   171.77106773    54.29015161
 H     65   5   4     0.967212489580    60.39006640    52.55306559
 O     26  12  10     3.096158910650    84.84884134   235.92547817
 H     68  26  12     0.968194195397     4.07623615   169.29184955
 H     68  26  12     0.931987124375   100.49686527   246.67616672
 O     28  26  12     1.758493673574   163.27876147   161.36799214
 H     71  28  26     0.936536171218   158.50017878    70.86839191
 H     71  28  26     0.978672570373   102.83815030   271.90741889
 O     18  17   3     2.134361731291   120.43316576    96.45027775
 H     74  18  17     0.978825827203   102.09359174   239.59918303
 H     74  18  17     0.978672570373    89.12770961   338.19253755
 O     31  29  14     2.055966925804   159.12474180   140.62671897
 H     77  31  29     0.929677363390   116.77981890   327.43828067
 H     77  31  29     1.032327467425   123.23661712   179.44328249
 O     61  59  17     2.546546681292   124.51870948   251.92601569
 H     80  61  59     0.967315873952    84.18909334    15.80972304
 H     80  61  59     1.001848291909    52.10561314   133.17829633
 O     76  74  18     1.760142039723   159.37555632    27.71164923
 H     83  76  74     0.955458005357   126.70207400   218.81467312
 H     83  76  74     0.989242134161   108.20209071    96.35594495
 O     60  59  17     1.901788631789   164.58420000    80.99306397
 H     86  60  59     0.939840411985    83.99458029    64.15121521
 H     86  60  59     0.965090669316    81.46493628   317.22039061
 O     43  41  24     1.822333668679   158.95906605    46.96930478
 H     89  43  41     0.953467356547   118.95951525   182.46581573
 H     89  43  41     0.963379468330    97.31071064   297.32307955
 O     34  32  22     1.826636252788   173.35353745   330.64673393
 H     92  34  32     0.990201999594   101.22198469   305.48215060
 H     92  34  32     0.966488489326   141.04688657    92.49769082
 O     73  71  28     1.791898434622   169.26657796   307.23342662
 H     95  73  71     0.977752524926   118.34389978   297.22351726
 H     95  73  71     0.976780425684   114.00331050    67.68036481
 O     16  15   1     1.977169694285   150.34664597   141.75864726
 H     98  16  15     0.960260381355   105.26906673    91.97664008
 H     98  16  15     0.922930116531    82.24602490   344.14537301
 O     18  17   3     2.366262876352   131.26603662   227.28124070
 H    101  18  17     0.981936861514    85.38376785   258.21203746
 H    101  18  17     1.003344407469    88.93809138   151.83327984
 O     96  95  73     1.867056506911   158.21955517   209.68871164
 H    104  96  95     0.994082491547    91.35225058   182.85880514
 H    104  96  95     0.972265395867    98.47400255   301.19134101
 O     54  53  49     1.634686514290   169.80783064    94.74200356
 H    107  54  53     0.955719624158   117.95613246   110.81483256
 H    107  54  53     0.960104161016   127.03519570   242.32314728
 O     30  29  14     1.800722077390   174.44099405   208.70437375
 H    110  30  29     0.984784240329   108.13978959   137.94169321
 H    110  30  29     0.956713123146   122.87754125    13.03063761
 O     25  23   9     1.729855485293   172.59572936   188.54696101
 H    113  25  23     0.950052630121    93.64913960   264.77996632
 H    113  25  23     0.969639108122   115.66240828   146.94740770
 O     37  35  27     1.789245651106   178.22103845   196.47105705
 H    116  37  35     0.981936861514    95.35278734    24.31166367
 H    116  37  35     0.960572745814   108.31899602   282.29197056
 Q     87  86  60     4.750378932254   169.78277850   359.37723395
 Q    119  87  86     1.565407295243    70.19876581    41.70594191
 Q    120 119  87     0.857962703152    24.68794732   318.75965416
 Q    114 113  25     5.602151372464   147.44364541   162.40569086
 Q    122 114 113     1.657528280302    89.85746574   130.87924898
 Q    123 122 114     0.891908067011    22.52319821   229.73629537
 Q     78  77  31     3.139203720691   151.10014195   190.09735184
 Q    125  78  77     1.654327657993    87.18332192   234.05682831
 Q    126 125  78     0.878692210049    21.44580594   301.69679207
 Q    126 125  78     4.807109318499   134.98277655   289.14755931
 Q    128 126 125     1.551869839903   110.34223879   185.53066078
 Q    128 126 125     0.826619622317    87.46288180   177.50060625
 Q     99  98  16     3.546871861232   105.68351164   210.83677012
 Q    131  99  98     1.483509352852   107.40116283   198.20575906
 Q    131  99  98     0.807774721070    86.95286621   218.11274194
 Q    131  99  98     4.510576459833    84.57872481   113.74020914
 Q    134 131  99     1.559903843190   152.95017247   124.57432974
 Q    135 134 131     0.834445923952    25.49539988    87.46261810
 Q    125  78  77     2.248132558369    99.83685147    55.14994879
 Q    137 125  78     1.537888162384    69.05879606   213.22351891
 Q    138 137 125     0.810000000000    24.12340414    52.61851212
 Q    132 131  99     4.499544421383   126.14086590   348.57143375
 Q    140 132 131     1.480641752755   110.85614386   227.85044971
 Q    141 140 132     0.809444253794    26.34703243   271.57871945
 Q    137 125  78     2.985665754903   112.00622340    20.52649312
 Q    143 137 125     1.558492861710   137.50084283   268.52620108
 Q    143 137 125     0.834386001800   122.08048332   293.12813256
 Q    143 137 125     6.042193310380    84.77579052   129.82976494
 Q    146 143 137     1.510397298726    62.14105378   251.07611539
 Q    146 143 137     0.810123447383    57.67386964   222.75876187
 Q    141 140 132     3.330435406970   104.06514212    77.18303539
 Q    149 141 140     1.465435088975   122.18165650    28.21219713
 Q    149 141 140     0.807093550959    94.74815582    23.11880866
 Q     36  35  27     2.517320003496   155.94886906   124.93859679
 Q    152  36  35     1.495225735466    72.99961615   201.24507732
 Q    152  36  35     0.826256618733    46.91044441   203.12023352
 Q    143 137 125     2.949745751756   106.20025689    67.25460031
 Q    155 143 137     1.484452761121    49.66801333   265.86934493
 Q    156 155 143     0.818840643837    27.23220884   157.40935325
 Q    157 156 155     2.210361961309   128.14046620   223.24391139
 Q    158 157 156     1.608757284366   133.57680017   140.20371377
 Q    159 158 157     0.865794432877    22.43848531   158.90176695
 Q    128 126 125     2.229484245291   106.66567529   314.89975025
 Q    161 128 126     1.506552355546    93.12149441    61.03590471
 Q    161 128 126     0.819267965931    70.13064101    50.58489455
 Q     81  80  61     2.771317376267   138.70507540   247.32854869
 Q    164  81  80     1.470816099993    78.14895972   357.87604639
 Q    164  81  80     0.819634064690    81.36082503   330.72474264
 Q    139 138 137     3.558033164545   115.22859194   109.22029602
 Q    167 139 138     1.587986146035     9.18895022    64.26270825
 Q    167 139 138     0.857146428564    31.74879706    85.93031168
 Q    119  87  86     4.045108156774    72.27038104   233.46657465
 Q    170 119  87     1.626560788904   117.76905183   190.28306002
 Q    171 170 119     0.865621164251    22.81783464   131.62594602
 Q    127 126 125     3.318915485516   100.12748268   242.49644334
 Q    173 127 126     1.546867803014    20.41069218   195.98350279
 Q    174 173 127     0.837794724261    26.40045130   221.00528730
 Q     42  41  24     2.473984640211   142.39997156   341.19818851
 Q    176  42  41     1.535480380858    75.10912168   128.15948179
 Q    177 176  42     0.838450952650    26.40617520    22.38732054
 Q    162 161 128     2.723325173386   136.59159069   125.21329342
 Q    179 162 161     1.522300890100    64.66492999   136.75718529
 Q    179 162 161     0.826075057123    52.40083192   108.64505081
 Q    166 164  81     1.998624527019   121.70425399   274.80023409
 Q    182 166 164     1.599562440169   136.71477412    17.37561497
 Q    183 182 166     0.858428797280    24.51783818   152.48040523
 Q    140 132 131     6.042656700492   158.73343296     1.46727832
 Q    185 140 132     1.571337010320    24.40127075   181.67790247
 Q    186 185 140     0.838629834909    23.01265674   329.76932325
 Q    101  18  17     3.829007704354   150.11694088    75.72367386
 Q    188 101  18     1.569872606296   106.09351743    74.30549535
 Q    189 188 101     0.852349693494    23.75641890   195.59256169
 Q    132 131  99     2.352445536033   160.65299943   243.87639483
 Q    191 132 131     1.506618730801    59.65442046   303.57282785
 Q    192 191 132     0.828492607088    27.13863061    58.55437629
 Q     80  61  59     1.876326197653   164.61831529   161.26859006
 Q    194  80  61     1.537205256301   131.14307671   193.84984406
 Q    194  80  61     0.842733647127   155.87225286   186.30197719
 Q    176  42  41     2.183666641225   132.32790513   274.80358895
 Q    197 176  42     1.532122710490    93.06006522   165.98080843
 Q    197 176  42     0.845281018360    74.08958120   148.30210341
 Q    197 176  42     2.234882547249   119.61682422   293.00092343
 Q    200 197 176     1.569745202254    63.38404802    97.23946723
 Q    201 200 197     0.846522297403    24.26800561   276.69770560
 Q    188 101  18     5.080875908739    71.48655554   250.64638352
 Q    203 188 101     1.528332424573    73.78417539    14.21203651
 Q    204 203 188     0.812711510931    25.06746491   234.52711744
 Q    179 162 161     2.647451604846   121.80389336   327.01278075
 Q    206 179 162     1.614589731170    63.98864429   316.66600148
 Q    206 179 162     0.871665073294    50.75604185   293.51021792
 Q    175 174 173     2.016779611162   109.29091891   206.06066085
 Q    209 175 174     1.570541307957   162.52786694   144.92591621
 Q    210 209 175     0.841605608346    23.62452351   113.65359685
 Q     87  86  60     3.940735971871   126.73662823   168.95457229
 Q    212  87  86     1.529084693534   110.57461791    84.96229341
 Q    212  87  86     0.852760224213    84.51866868    77.90093694
 Q     95  73  71     6.059339898042    93.92808038   184.73353293
 Q    215  95  73     1.510331089530   134.43115433   228.38293942
 Q    215  95  73     0.825106053789   111.29864529   218.30659179
 Q    215  95  73     2.928293018125    61.69191262   320.34676865
 Q    218 215  95     1.612110418055    30.61030233   269.64095646
 Q    218 215  95     0.866833317311    50.38535256   286.26883832
 Q    118 116  37     4.227292277570   143.34943030   106.76450357
 Q    221 118 116     1.595086204567    70.23859821   211.24361118
 Q    221 118 116     0.866487160897    47.41116079   204.17890573
 Q    177 176  42     3.961174068379   158.41064175   250.55683264
 Q    224 177 176     1.520657752422   134.80231082   308.40770990
 Q    224 177 176     0.814493707772   138.31556293   270.25759790
 Q     58  56  29     4.730813883467   143.98001543   109.18084654
 Q    227  58  56     1.536391877094    46.08151684   301.29921587
 Q    228 227  58     0.840178552452    24.29773466   108.01813221
 Q    142 141 140     3.454070062984   148.23908300   174.83998345
 Q    230 142 141     1.611024518746   122.75242433   253.00318154
 Q    230 142 141     0.875099994286   103.23258914   237.02684013
 Q    215  95  73     4.248788062495    84.82887702    44.08632757
 Q    233 215  95     1.592042712995   166.95546471    56.38891314
 Q    234 233 215     0.839404550857    22.93771929   109.02996179
 Q    109 107  54     4.318911900004   165.84472460    70.30424652
 Q    236 109 107     1.617590801161    50.78521865   214.75212280
 Q    237 236 109     0.877496438739    24.07075883   206.42142414
 Q    221 118 116     3.288540709798    59.40910566    32.26503757
 Q    239 221 118     1.485429230896   131.52460721   284.95758046
 Q    239 221 118     0.822374610503   113.34572356   260.60568995
 Q     70  68  26     2.323897588105   134.54232864   142.45960200
 Q    242  70  68     1.452480636704    87.01624354   202.33539205
 Q    243 242  70     0.797370679170    27.37172760   331.39705415
 Q    171 170 119     4.557916190541   113.65669746   224.22967234
 Q    245 171 170     1.505390314835   110.70403979    65.34580399
 Q    245 171 170     0.833486652563   106.56664900    93.16871240
 Q     99  98  16     2.116908122711   143.36438377   178.60212731
 Q    248  99  98     1.533916555749    98.07275175   240.04595971
 Q    248  99  98     0.843623138611    78.80254515   223.83922403
 Q    222 221 118     3.344562751691   129.88393377   281.78735498
 Q    251 222 221     1.496161755961   103.98136976   215.90517844
 Q    251 222 221     0.827768083463   130.39091306   215.48306042
 Q    191 132 131     2.423282897228   134.33912623   179.38145627
 Q    254 191 132     1.470816099993    68.31302198   283.85329027
 Q    254 191 132     0.820609529557    45.55678798   265.21033617
 Q     32  22  20     2.152695984109    93.26804152   233.63186928
 Q    257  32  22     1.498565981197   122.37572443    14.43393059
 Q    257  32  22     0.800624756050   147.07025135     5.18186917
 Q    106 104  96     3.241928438445    81.66533236    97.08862733
 Q    260 106 104     1.513076336475    45.16594422   316.57273192
 Q    261 260 106     0.828552955459    25.84166890   225.78383683
 Q     64  62  24     2.488975692931   134.19897956   353.16885536
 Q    263  64  62     1.548805991724    74.28994297   162.70047508
 Q    263  64  62     0.836062198643    52.80461694   176.51379560
 Q    230 142 141     2.681231060539   107.18057504   117.06070617
 Q    266 230 142     1.556052698336   135.42406018   129.42230262
 Q    266 230 142     0.847230783199   145.44202989    94.19145351
 Q     60  59  17     4.375271420152   103.47050342   264.04635371
 Q    269  60  59     1.519934209102   116.95752489   175.45778226
 Q    269  60  59     0.837675354777   143.17322853   180.70027840
 Q    163 161 128     2.503058129569    81.46918097    74.70126178
 Q    272 163 161     1.524237514300   124.47295717    61.09164875
 Q    273 272 163     0.819939022123    23.03871499   159.08345726
 Q    224 177 176     3.847089809193    59.72652784   157.74748124
 Q    275 224 177     1.464172121029   146.74194875   104.50603699
 Q    276 275 224     0.803305670340    27.16926627    22.60560352
 Q    114 113  25     2.311493024000   147.66443186   215.58651880
 Q    278 114 113     1.501499250749    79.64747382   155.62833018
 Q    279 278 114     0.809444253794    25.91127382    42.28373672
 Q    268 266 230     2.161249638519   141.58472663   243.35199316
 Q    281 268 266     1.481350734971   121.22303655   251.92982705
 Q    281 268 266     0.827888881433   143.60669264   231.12054654
 Q    215  95  73     3.839687487283    93.12023301   104.15697696
 Q    284 215  95     1.572259520563   107.25976810   282.80278907
 Q    285 284 215     0.861742420912    24.22225156    74.12168317
 Q    196 194  80     1.985875121955   131.12456488   237.73398209
 Q    287 196 194     1.465469208138   158.49262327    58.32399497
 Q    288 287 196     0.814002456999    26.94469037   129.51995292
 Q    232 230 142     1.964433760655    89.53005012   292.77228227
 Q    290 232 230     1.442567156149   146.37972008   292.67785211
 Q    291 290 232     0.808517161228    28.47938390   220.27178696
 Q    130 128 126     1.996847515460    78.86756728   291.61493510
 Q    293 130 128     1.594898115868   137.31505083   340.67522155
 Q    293 130 128     0.857146428564   148.84956529   307.76176965
 Q    202 201 200     1.806903428521   123.03255821   190.86155556
 Q    296 202 201     1.508940025316   122.72822188   275.62238485
 Q    297 296 202     0.828673639016    27.50347706   165.10387218
 Q    224 177 176     2.606300059471    74.17129516    66.48648411
 Q    299 224 177     1.582150435325    69.80381112    37.93485223
 Q    299 224 177     0.855862138431    58.10460699    12.10811394
 Q    164  81  80     4.395304312559   121.04409127    71.37824786
 Q    302 164  81     1.558877801497    31.06795374   295.56202133
 Q    302 164  81     0.851586754242    45.46761429   260.17587572
 Q    229 228 227     3.370415404665    86.13452346   134.60093123
 Q    305 229 228     1.515981530230   119.72659873   310.46698378
 Q    305 229 228     0.836420946653   107.98834304   334.75278857
 Q    222 221 118     3.992705849421   139.96061853    41.64287511
 Q    308 222 221     1.622189877912    82.59375279   230.09028506
 Q    309 308 222     0.874699948554    22.07623788   287.90058386
 Q     41  24  23     1.818405895283   136.18037180   261.09277496
 Q    311  41  24     1.493787133430   120.08636473   158.91471399
 Q    312 311  41     0.836779540859    29.04240881   167.73970201
 Q    121 120 119     2.043942269243    98.41403572   241.46156095
 Q    314 121 120     1.586757700470   163.72645697   119.36821603
 Q    315 314 121     0.853053339481    26.31663069   172.31648402
 Q    299 224 177     2.462600251766   113.90868857   215.26525107
 Q    317 299 224     1.541330594000    83.45264682   249.50161136
 Q    317 299 224     0.838391316749    59.25733935   253.52536220
 Q    317 299 224     2.345421070938   120.06282211    60.51606890
 Q    320 317 299     1.604992211819    90.30441140    90.48039417
 Q    320 317 299     0.876698351772    75.90941503    71.30511877
 Q    300 299 224     2.131877107152   115.97724543   115.18691395
 Q    323 300 299     1.478546583642    90.46897534   151.86616612
 Q    324 323 300     0.816945530620    26.66790726    29.25361482
 Q    262 261 260     2.064194758253    95.28718421   126.87848149
 Q    326 262 261     1.679464200273   160.66933842   178.49040408
 Q    327 326 262     0.891010662114    19.68134469   253.55624767
 Q    269  60  59     2.646110352952    44.17158004    36.68802038
 Q    329 269  60     1.530816775450    53.77497181    31.26796801
 Q    329 269  60     0.849176071260    34.87291273     4.75999047
 Q    239 221 118     2.299630405087   138.61877957    74.73793200
 Q    332 239 221     1.574325252291   105.85503699   163.69688426
 Q    332 239 221     0.828673639016   118.51388095   139.99852463
 Q    282 281 268     4.127796022092   116.84843585   246.27132299
 Q    335 282 281     1.541265713626    78.53753912     4.91053492
 Q    336 335 282     0.838927887247    23.67370567   122.51730205
 Q    237 236 109     2.358346878642   166.15460598   126.39672876
 Q    338 237 238     1.552932709424    66.37985102   139.79316728
 Q    339 338 237     0.834326075345    22.75591892    26.60234088
 Q    133 131  99     2.260575148054    91.38386664   104.97501576
 Q    341 133 131     1.530849437404   126.08416140     3.94395660
 Q    341 133 131     0.827586853448   146.24824316   343.23304545
 Q    282 281 268     2.229147819235    99.29929638   161.74904249
 Q    344 282 281     1.528724958912   158.24299619    36.24702399
 Q    344 282 281     0.833606621855   175.34390569   143.49545569
 Q    259 257  32     3.766072224480    95.49436587   230.77964482
 Q    347 259 257     1.534079528577     9.06470168    62.01992671
 Q    347 259 257     0.825893455598    34.69598030    66.89098471
 Q    153 152  36     2.145203953008   122.37887125   156.78006810
 Q    350 153 152     1.555956297587    64.52241479   103.03394695
 Q    350 153 152     0.832225930863    55.21140025   127.15783126
 Q    245 171 170     3.071172414567   115.08008843   266.48278173
 Q    353 245 171     1.572545706808    36.24542118   214.59962332
 Q    353 245 171     0.836839291621    21.20275274   179.35795785
 Q    309 308 222     2.254617484187   117.68192753    65.16571733
 Q    356 309 308     1.424148868623   100.93873370   103.21365702
 Q    356 309 308     0.793158243984    76.07663785   112.29358213
 Q    295 293 130     3.451767663097    95.68531842   212.75958984
 Q    359 295 293     1.558364527317    23.65628778   127.47764053
 Q    360 359 295     0.843978672716    25.17466009   159.17135565
 Q    321 320 317     2.385917014483   156.29931518   146.72678715
 Q    362 321 320     1.553640885147    77.85298782   209.26087550
 Q    362 321 320     0.835044908972    63.04540281   191.18854477
 Q     68  26  12     1.829016128961   141.57887931    68.22380887
 Q    365  68  26     1.481451990447   120.46256366   225.64896765
 Q    365  68  26     0.824257241400   146.20851403   214.89661329
 Q    337 336 335     1.967053634246    85.84730531   113.54611782
 Q    368 337 336     1.605334856035   129.61072534   330.22752421
 Q    368 337 336     0.859941858500   151.95302756   341.21091693
 Q     87  86  60     2.579050212772   133.88577566   115.91640382
 Q    371  87  86     1.570509471477    77.73710629   232.19370741
 Q    372 371  87     0.846994687114    23.19408861    27.06063446
 Q    158 157 156     1.848080084845   117.77693355     0.00000000
 Q    374 158 157     1.501366044641   132.77163202   356.46240874
 Q    375 374 158     0.812403840464    25.31357552   305.87279369
 Q    263  64  62     3.267812724132   120.97563191   261.86724065
 Q    377 263  64     1.460308186651    70.72822928   147.89056505
 Q    377 263  64     0.814186710773    95.69889434   156.27068314
 Q     44  25  23     3.202155524018    90.40434659   147.47428750
 Q    380  44  25     1.511224668936    58.95800096     6.14622957
 Q    381 380  44     0.832586331860    26.27754921   185.71052207
 Q    250 248  99     1.953176899310   123.97871928   269.96014131
 Q    383 250 248     1.556727336434   145.03996569   319.31950118
 Q    384 383 250     0.848704895709    24.96054281   238.61347924
 Q    382 381 380     2.112865353022   100.60010946   111.87800438
 Q    386 382 381     1.622929450099   132.64475773   130.75704119
 Q    387 386 382     0.873441469132    23.07713274   175.81522795
 Q    102 101  18     2.334523505986   128.28237799   181.88090416
 Q    389 102 101     1.560865144719    91.12275502    71.94489097
 Q    389 102 101     0.826861536172    91.50207583    49.20225348
 Q    380  44  25     2.743246252162    75.70413089   150.34407148
 Q    392 380  44     1.550290295396    60.32171957   339.50881930
 Q    393 392 380     0.844866853415    23.78959168    45.82302089
 Q    283 281 268     2.187258558104   100.85761904   248.87817891
 Q    395 283 281     1.515189757093   144.85073293    34.24283359
 Q    396 395 283     0.815475321515    24.53888579   169.04037714
 Q    307 305 229     1.994993734326   109.12857653   343.55671291
 Q    398 307 305     1.472752525036   125.40467518   122.89124910
 Q    399 398 307     0.798561206170    28.56750564   201.12798499
 Q    367 365  68     2.347701003109   110.38025453   176.11101978
 Q    401 367 365     1.613753388842   139.02996212   207.13679210
 Q    401 367 365     0.866025403784   159.51508617   191.42975157
 Q    345 344 282     2.813716403620   108.93945648   294.34566620
 Q    404 345 344     1.486405059195    78.01755822   175.62059327
 Q    405 404 345     0.819878039711    25.30869667   136.68656765
 Q    217 215  95     2.231501736499   138.02338498   346.34317521
 Q    407 217 215     1.457017501611   112.85843453     1.11316557
 Q    408 407 217     0.817679643870    27.28689729   186.18682458
 Q    274 273 272     2.798356660614    87.57707935   157.82948490
 Q    410 274 273     1.515585695367   109.26620984   116.89239706
 Q    410 274 273     0.823164625090   130.25156781   100.21097879
 Q    190 189 188     2.132041275398   112.06966433   196.67084744
 Q    413 190 189     1.586032786546   157.79911729   125.81688955
 Q    413 190 189     0.849352694703   168.87066483   217.08712920
 Q    187 186 185     1.919192538543   107.89670594   212.30141358
 Q    416 187 186     1.453375381655   126.61140395   289.27137921
 Q    416 187 186     0.807155499269   155.10088550   296.25705643
 Q    270 269  60     2.469271147525   155.51094825     1.33714611
 Q    419 270 269     1.671107417254    60.31389381     4.59201132
 Q    419 270 269     0.863655023722    39.75549895   349.36623198
 Q     95  73  71     1.991732913822    79.64520491   201.47026593
 Q    422  95  73     1.618177987738   144.02588935   179.20348895
 Q    422  95  73     0.868562030024   166.28250749   205.17699864
 Q    236 109 107     2.449612214209    98.77239178    34.77681775
 Q    425 236 109     1.536587127370    65.88287732   346.18366784
 Q    426 425 236     0.838152730712    24.48221726   310.93300899
 Q    228 227  58     2.457681834575    84.85980383   336.09400837
 Q    428 228 227     1.652694769157    81.43683904   203.91834901
 Q    428 228 227     0.882779700718    88.00310902   183.00394953
 Q    269  60  59     3.533921334722    67.21130974   287.04605683
 Q    431 269  60     1.617312585742    58.87919627     6.82818669
 Q    431 269  60     0.857962703152    79.79070864     5.15757903
 Q    151 149 141     2.864192730945   101.37171244    76.75744808
 Q    434 151 149     1.615456591803   131.33604353    24.70747145
 Q    435 434 151     0.869195029898    22.23865774     9.65616368
 Q    288 287 196     3.340808285430    94.70518095    13.37033243
 Q    437 288 287     1.402319507102    81.16931191   304.44501153
 Q    437 288 287     0.800562302385   101.70963219   326.22943084
 Q    362 321 320     2.844960456667   133.18152310   331.73005405
 Q    440 362 321     1.560833110874    87.97639250   185.70334630
 Q    440 362 321     0.851645466142    79.39748109   162.61350609
 Q     56  29  14     2.266914202170    89.38157885    79.71323573
 Q    443  56  29     1.518156777148   167.64286319   213.61338261
 Q    444 443  56     0.825651258099    24.32385843   164.03784783
 Q    316 315 314     1.908533468399   131.16260704   209.46841801
 Q    446 316 315     1.622528890344   160.78291852   166.46268858
 Q    447 446 316     0.867409937688    22.33623639   199.55084512
 Q    323 300 299     2.217972046713   129.38608323   344.64445086
 Q    449 323 300     1.608570794215    77.73356741   322.81557712
 Q    450 449 323     0.856621269874    22.30873610    62.14848919
 Q     56  29  14     1.903286631067    75.55791053   298.91772634
 Q    452  56  29     1.495158854437   133.69568259   178.01474110
 Q    452  56  29     0.818962758616   154.74197764   200.09067290
 Q    149 141 140     2.126287845048    42.49285166   124.55479107
 Q    455 149 141     1.604524851786    98.22876902    68.44134560
 Q    456 455 149     0.856387762640    22.05993067   210.27518973
 Q    280 279 278     2.140513956974   103.35470323   156.17654319
 Q    458 280 279     1.661023780685   130.79359796    69.95241963
 Q    459 458 280     0.887355622059    22.23680823   202.05679786
 Q    403 401 367     2.270220253632    81.25250579   270.95727602
 Q    461 403 401     1.461095479426    95.90757613    44.67579772
 Q    462 461 403     0.805357063668    27.59988555   209.18929679
 Q    434 151 149     2.684678751732   107.34959931   170.43228231
 Q    464 434 151     1.542822089549   147.07988415   334.57866531
 Q    464 434 151     0.852349693494   140.52374082   291.12536475
 Q    315 314 121     3.788482545822    81.65456697     1.43871970
 Q    467 315 314     1.536033853794    62.89473503    59.77309582
 Q    468 467 315     0.820060973343    23.47339029    79.09540261
 Q    172 171 170     2.144994172486   101.07278087   179.28381347
 Q    470 172 171     1.602685246703   148.61936863   152.84820961
 Q    470 172 171     0.871665073294   171.42172455   168.69728073
 Q     80  61  59     2.008855395493    66.12033607   250.66642397
 Q    473  80  61     1.581455026234   131.57017865   277.94767561
 Q    473  80  61     0.862844134244   154.53247230   293.81432335
 Q    400 399 398     2.107795056451   106.39155195   182.28642374
 Q    476 400 399     1.426919759482   131.89975599   356.17448144
 Q    476 400 399     0.800312438989   158.41523489    13.29794674
 Q    403 401 367     2.066833326613   103.95305015   183.36737601
 Q    479 403 401     1.511621645783   162.09177719    43.11740722
 Q    480 479 403     0.832225930863    25.05866079   130.06046719
 Q    126 125  78     2.549411696843   140.60316830   108.18013531
 Q    482 126 125     1.575658592462    77.44942323   292.97291128
 Q    483 482 126     0.850529246999    22.89130024   282.10698028
 Q    359 295 293     2.238883650394   129.52229440   199.83762687
 Q    485 359 295     1.479493156456   106.26604892    85.99701284
 Q    485 359 295     0.802869852467   113.74128952   112.76376143
 Q    389 102 101     3.290881340918   120.92127480   255.97781220
 Q    488 389 102     1.510331089530    83.34167778    45.50201100
 Q    489 488 389     0.824863625092    25.14042710   326.38672938
 Q    333 332 239     2.400895666205   144.00477405    25.51987874
 Q    491 333 332     1.423516771942    73.58886268   124.34836914
 Q    491 333 332     0.810555365166    44.42549021   126.54886523
 Q    192 191 132     2.750145450699   159.04185144   315.79292273
 Q    494 192 191     1.464035518695    53.88921280   190.96559367
 Q    495 494 192     0.813080561814    28.12708246    39.81988317
 Q     92  34  32     2.107557828388    96.35766992   218.40469866
 Q    497  92  34     1.565023961478   159.02902453   345.11082412
 Q    497  92  34     0.844985206971   173.61249411    86.01640882
 Q    239 221 118     2.341388476951    76.22029158    58.92860854
 Q    500 239 221     1.618054387219    80.80473260   245.63670920
 Q    501 500 239     0.862322445492    22.46508933   290.40674988
 Q    278 114 113     2.702757850789    69.84902925   321.21693583
 Q    503 278 114     1.587513779468   120.58097615   330.30049345
 Q    504 503 278     0.857962703152    23.52753456   216.97418102
 Q    237 236 109     1.983960685094    95.45172383   313.95799679
 Q    506 237 236     1.499966666296   178.02103460    21.91539486
 Q    506 237 236     0.835583628370   151.53824568    96.75332402
 Q    288 287 196     2.068526045280   128.78393449   150.53091106
 Q    509 288 287     1.521249486442   127.73408559   153.16817527
 Q    510 509 288     0.829698740508    26.14859363   156.85982924
 Q    171 170 119     2.196952434624   123.46474474   242.48893033
 Q    512 171 170     1.578131806916    89.78020824   165.09495569
 Q    512 171 170     0.844274836768    75.88295462   145.50733440
 Q    461 403 401     2.042841158779   127.95842085   176.62990722
 Q    515 461 403     1.643167672515    67.85731755   335.58939118
 Q    516 515 461     0.866140866141    18.91025861    97.40848464
 Q    315 314 121     2.139462549333   122.01842043     0.72880463
 Q    518 315 314     1.570413958165    63.44003845   135.11712596
 Q    519 518 315     0.854985379992    24.46784255    53.99750788
 Q     77  31  29     1.869919784376    87.75349150    91.57720893
 Q    521  77  31     1.606829175737   126.64651942    63.00257482
 Q    522 521  77     0.861510301738    23.32146510   155.24682088
 Q    264 263  64     2.343608329052    99.12427882   140.05368404
 Q    524 264 263     1.542886904475   114.17481364   317.56352667
 Q    524 264 263     0.841427358719   137.43581554   325.51447375
 Q    397 396 395     1.929922278228   130.27993827   172.37433341
 Q    527 397 396     1.439722195425   123.47068734   212.75125873
 Q    528 527 397     0.816945530620    28.42255704   189.20844328
 Q    211 210 209     2.276071176391   104.91696770   114.45142907
 Q    530 211 210     1.528855781295   174.82491752     7.95311722
 Q    531 530 211     0.822739326883    24.46643072   243.95805461
 Q     54  53  49     2.379075450674    87.12863085   351.58388598
 Q    533  54  53     1.536261696457   164.77479549   137.45162087
 Q    533  54  53     0.822496200599   170.26437909   332.60997277
 Q    251 222 221     2.526281852842    67.80800681   326.49433088
 Q    536 251 222     1.545218431161    84.89871606    10.98441789
 Q    536 251 222     0.840119039184    66.47633138    27.67355072
 Q    214 212  87     2.135275157913    98.89016833    51.68029755
 Q    539 214 212     1.565950190779   142.85999508   341.52393297
 Q    539 214 212     0.856562899033   167.27861227   324.45910422
 Q    277 276 275     3.395968197731   105.76768358   228.25666333
 Q    542 277 276     1.622775400356    21.48956587    98.85041385
 Q    543 542 277     0.869827569119    21.63435990   181.80214697
 Q    301 299 224     2.319180889883   113.13610684   272.82923684
 Q    545 301 299     1.599281088489   119.90352722   135.33892362
 Q    545 301 299     0.869367586237   142.76334899   128.99827723
 Q     74  18  17     1.975272133150   127.48621399    70.18364398
 Q    548  74  18     1.542757271900   150.05284156    74.09452005
 Q    548  74  18     0.837794724261   152.60591922    23.72159364
 Q    229 228 227     1.910026177831   108.80150587   246.41245310
 Q    551 229 228     1.590503065071   144.07017771    86.38241960
 Q    552 551 229     0.862728230673    23.50670726   172.51195697
 Q    490 489 488     2.106466235191   114.85748452   189.46929501
 Q    554 490 489     1.576737137255   163.29654509   174.37266103
 Q    554 490 489     0.836480723030   159.89041235   253.69290121
 Q    500 239 221     2.407529854436    74.05981280    96.09069554
 Q    557 500 239     1.557465890477    90.85572965   279.36717364
 Q    558 557 500     0.838927887247    23.77692410    15.68694993
 Q     86  60  59     1.911308452344    95.55083158   151.31832175
 Q    560  86  60     1.582308440223   117.21934517   178.30034057
 Q    561 560  86     0.853990632267    23.92196474   215.43469306
 Q    295 293 130     1.975575865412   114.51769928   313.51964295
 Q    563 295 293     1.467719319216   126.51861731   296.26482741
 Q    564 563 295     0.820121942153    26.76972988   179.26146946
 Q    535 533 534     1.963058837631   133.32301409   222.30842408
 Q    566 535 533     1.548160198429   126.99542465   173.20393694
 Q    566 535 533     0.843860177992   148.11560362   155.99501530
 Q    218 215  95     2.500279984322    95.14915163   104.50369529
 Q    569 218 215     1.620154313638    78.56938241   219.04528289
 Q    570 569 218     0.864233764672    22.06931179    33.76402035
 Q    223 221 118     2.030886505938   141.42763918   322.99433658
 Q    572 223 221     1.645873628199   136.87924019   308.58134913
 Q    572 223 221     0.870517087713   158.47303393   319.99340677
 Q    165 164  81     2.282827194511   106.89880141    76.94372436
 Q    575 165 164     1.594772711078    58.58861776   176.31294930
 Q    575 165 164     0.847879708449    61.37768405   149.83277681
 Q    538 536 251     2.148138729226    84.74465215    90.83036970
 Q    578 538 536     1.452893664382   147.50549565   137.94007199
 Q    578 538 536     0.799812478022   149.12934384   190.90229776
 Q    391 389 102     2.041004654576   100.27406359   260.49275873
 Q    581 391 389     1.438714704172   131.68698734   190.47180971
 Q    582 581 391     0.812711510931    29.21735865   187.40266208
 Q    568 566 535     2.123464150863   110.99787727   144.79709390
 Q    584 568 566     1.589245103815   145.76217228   101.17429472
 Q    585 584 568     0.854985379992    22.62640794   139.22464862
 Q    534 533  54     2.302238041559   170.11186156   276.98668864
 Q    587 534 535     1.610093165006    76.34638500   159.30456813
 Q    588 587 534     0.871665073294    24.19261938   331.22971726
 Q    508 506 237     1.950128200914   102.32044215   303.92168316
 Q    590 508 506     1.647847080284   159.12108754   229.91864920
 Q    591 590 508     0.881702897806    21.05602539   212.22104123
 Q    575 165 164     2.282914803491   142.03361953    21.77336144
 Q    593 575 165     1.540000000000    69.91736252   283.95658455
 Q    594 593 575     0.850940655980    25.49915009    48.10729687
 Q    159 158 157     2.412011608596   143.78046931     9.69292619
 Q    596 159 158     1.582498025275    74.88362242   145.04853080
 Q    596 159 158     0.852115015711    56.23557478   127.15020711
 Q    104  96  95     1.923070461528   135.76672710    86.03414786
 Q    599 104  96     1.531698403734   152.29650397   332.15511425
 Q    599 104  96     0.836480723030   167.80298012    35.30203663
 Q    583 582 581     2.059344555921   132.44413847   113.42233791
 Q    602 583 582     1.442116500148   125.97822297   295.54192323
 Q    603 602 583     0.809073544247    29.06954014   114.37120561
 Q    406 405 404     2.404121461158    83.52437900   130.34434883
 Q    605 406 405     1.640121946686   142.47533138   107.12774176
 Q    605 406 405     0.869655104050   135.37373633    76.78538687
 Q    286 285 284     2.006638980983    89.77468716   258.65244320
 Q    608 286 285     1.639939023257   141.36929326   262.19307714
 Q    608 286 285     0.869195029898   162.25740876   265.82810913
 Q    523 522 521     2.210769096943    93.20248095   191.70470090
 Q    611 523 522     1.528757665557   108.92412981    59.33246707
 Q    612 611 523     0.835284382710    26.76864983   178.93180576
 Q    589 588 587     1.886743225773    86.16140367   220.62985031
 Q    614 589 588     1.568374955169   140.47777248    73.54364774
 Q    615 614 589     0.855862138431    24.61836988   175.06742134
 Q    349 347 259     1.856124995791    93.32832460   221.79555085
 Q    617 349 347     1.578005069700   130.57678601    91.75026560
 Q    617 349 347     0.846699474430   153.29962200    99.04822455

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.031169917602     0.00000000     0.00000000
 H      1   2   0     1.975554804816   110.00451879     0.00000000
 C      1   2   3     2.951120631820   111.23637474   238.87671417
 H      4   1   2     2.197370428231   108.46026891   195.64999381
 H      4   1   2     2.079299936874   108.80146011   307.45120473
 C      4   1   2     2.937658139341   119.39581238    76.89032425
 H      7   4   1     2.057286094233   112.10310988    65.33101227
 H      7   4   1     2.034332093753   108.42027056   310.56653498
 C      7   4   1     2.935834148765   117.40993330   186.12446403
 H     10   7   4     2.037226443407   111.02900092   159.52863317
 H     10   7   4     2.054854518430   114.09236580    37.90694496
 O     10   7   4     2.711082015981   108.29363765   278.42341164
 H     13  10   7     1.890198506416   108.53231146   165.96660115
 O      1   2   3     2.787201912153   105.16802776   111.92325425
 H     15   1   2     1.769595088377   103.05135790    82.34441040
 O      3   1   2     6.371208227451   121.03002536   183.98715869
 H     17   3   1     1.807530702792    99.00579329    33.20709224
 H     17   3   1     1.872259935954    61.14947407   134.84817474
 O      3   1   2     4.856669693821   163.03888262    95.74518041
 H     20   3   1     1.821993933852    66.49166342   239.07638562
 H     20   3   1     1.852028023332    83.51448697   351.10904175
 O      9   7   4     5.124120558559   146.32383660   171.80911676
 H     23   9   7     1.872546017388    85.96215900   286.13695893
 H     23   9   7     1.866337768369   118.47237419   174.79199765
 O     12  10   7     5.913544602016   111.84942039    74.56996043
 H     26  12  10     1.822875709798   128.79577798    80.88627940
 H     26  12  10     1.804069986037    36.99042083   149.08831000
 O     14  13  10     4.384694047864   167.85319774   168.07253970
 H     29  14  13     1.933532467588    76.28185802   327.34112420
 H     29  14  13     1.830890107361   108.30087847   226.85029947
 O     22  20   3     5.839223175644   123.01910643   284.60611728
 H     32  22  20     1.874737858053   136.03987017    99.73897366
 H     32  22  20     1.831962542352    46.36240958   155.87265000
 O     27  26  12     5.802536336601   107.72579723   161.74138843
 H     35  27  26     1.870924310862   128.24861792   114.97974484
 H     35  27  26     1.845363772177    35.43131883   181.00046603
 O     30  29  14     5.491564954233   111.97410027   113.70289094
 H     38  30  29     1.890765197631    72.78150303   321.72553102
 H     38  30  29     1.830890107361    44.00073661   176.66101450
 O     24  23   9     5.666059495708    95.09200378    81.37678798
 H     41  24  23     1.846234386539   114.55635537   101.96251186
 H     41  24  23     1.935470753958    79.57461398   358.58812703
 O     25  23   9     5.820203103595    91.19806602   178.99790223
 H     44  25  23     1.879303899786   129.77047802    41.82390656
 H     44  25  23     1.835565225364    25.29081471    31.36566865
 O     21  20   3     4.193872406379   146.89439772   111.87317794
 H     47  21  20     1.810491766377    95.21062338   315.03097065
 H     47  21  20     1.869301197429   105.65518841   211.33811099
 O     11  10   7     5.435418723834   126.21022459   211.11644437
 H     50  11  10     1.839549146529   133.88653171   280.38152967
 H     50  11  10     1.768787699222    76.06157246    22.46800747
 O     49  47  21     3.638741154021   156.39844368    35.59185328
 H     53  49  47     1.798121832734   156.27078829   117.57972890
 H     53  49  47     1.834202880207   101.02451589   279.80359364
 O     29  14  13     5.360064190662   110.58907515   108.94343076
 H     56  29  14     1.836343254529    30.73698270   205.18632528
 H     56  29  14     1.834689548177   138.68919433   205.55305506
 O     17   3   1     5.663569439540   110.36466202   229.16670226
 H     59  17   3     1.782563747392    91.09447348   282.36688107
 H     59  17   3     1.836343254529    21.52784229   134.84271380
 O     24  23   9     3.090958901332   156.91426272    51.62715094
 H     62  24  23     1.740600881381    92.36614730    47.39371172
 H     62  24  23     1.808814425488   117.25157458   161.24507447
 O      5   4   1     5.024717472192   144.55058191   167.73696337
 H     65   5   4     1.814333924358   171.77106773    54.29015161
 H     65   5   4     1.827766718615    60.39006640    52.55306559
 O     26  12  10     5.850892408229    84.84884134   235.92547817
 H     68  26  12     1.829621873752     4.07623615   169.29184955
 H     68  26  12     1.761200425409   100.49686527   246.67616672
 O     28  26  12     3.323071451288   163.27876147   161.36799214
 H     71  28  26     1.769796878114   158.50017878    70.86839191
 H     71  28  26     1.849423132785   102.83815030   271.90741889
 O     18  17   3     4.033359142862   120.43316576    96.45027775
 H     74  18  17     1.849712746223   102.09359174   239.59918303
 H     74  18  17     1.849423132785    89.12770961   338.19253755
 O     31  29  14     3.885214430170   159.12474180   140.62671897
 H     77  31  29     1.756835609713   116.77981890   327.43828067
 H     77  31  29     1.950816193958   123.23661712   179.44328249
 O     61  59  17     4.812275814888   124.51870948   251.92601569
 H     80  61  59     1.827962086764    84.18909334    15.80972304
 H     80  61  59     1.893218899444    52.10561314   133.17829633
 O     76  74  18     3.326186411878   159.37555632    27.71164923
 H     83  76  74     1.805553962587   126.70207400   218.81467312
 H     83  76  74     1.869396713701   108.20209071    96.35594495
 O     60  59  17     3.593859678685   164.58420000    80.99306397
 H     86  60  59     1.776040988243    83.99458029    64.15121521
 H     86  60  59     1.823757059409    81.46493628   317.22039061
 O     43  41  24     3.443711558427   158.95906605    46.96930478
 H     89  43  41     1.801792181507   118.95951525   182.46581573
 H     89  43  41     1.820523358187    97.31071064   297.32307955
 O     34  32  22     3.451842264062   173.35353745   330.64673393
 H     92  34  32     1.871210596494   101.22198469   305.48215060
 H     92  34  32     1.826398556414   141.04688657    92.49769082
 O     73  71  28     3.386197301237   169.26657796   307.23342662
 H     95  73  71     1.847684498861   118.34389978   297.22351726
 H     95  73  71     1.845847497518   114.00331050    67.68036481
 O     16  15   1     3.736309242488   150.34664597   141.75864726
 H     98  16  15     1.814629138016   105.26906673    91.97664008
 H     98  16  15     1.744085160992    82.24602490   344.14537301
 O     18  17   3     4.471588797169   131.26603662   227.28124070
 H    101  18  17     1.855591749064    85.38376785   258.21203746
 H    101  18  17     1.896046148119    88.93809138   151.83327984
 O     96  95  73     3.528225474618   158.21955517   209.68871164
 H    104  96  95     1.878543663550    91.35225058   182.85880514
 H    104  96  95     1.837315327677    98.47400255   301.19134101
 O     54  53  49     3.089109826822   169.80783064    94.74200356
 H    107  54  53     1.806048350472   117.95613246   110.81483256
 H    107  54  53     1.814333924358   127.03519570   242.32314728
 O     30  29  14     3.402871569573   174.44099405   208.70437375
 H    110  30  29     1.860972515223   108.13978959   137.94169321
 H    110  30  29     1.807925791475   122.87754125    13.03063761
 O     25  23   9     3.268953118466   172.59572936   188.54696101
 H    113  25  23     1.795339283740    93.64913960   264.77996632
 H    113  25  23     1.832352363091   115.66240828   146.94740770
 O     37  35  27     3.381184266899   178.22103845   196.47105705
 H    116  37  35     1.855591749064    95.35278734    24.31166367
 H    116  37  35     1.815219421297   108.31899602   282.29197056
 Q     87  86  60     8.976915214309   169.78277850   359.37723395
 Q    119  87  86     2.958191076052    70.19876581    41.70594191
 Q    120 119  87     1.621314542076    24.68794732   318.75965416
 Q    114 113  25    10.586531854728   147.44364541   162.40569086
 Q    122 114 113     3.132274509000    89.85746574   130.87924898
 Q    123 122 114     1.685461983287    22.52319821   229.73629537
 Q     78  77  31     5.932235310693   151.10014195   190.09735184
 Q    125  78  77     3.126226209378    87.18332192   234.05682831
 Q    126 125  78     1.660487633002    21.44580594   301.69679207
 Q    126 125  78     9.084120107784   134.98277655   289.14755931
 Q    128 126 125     2.932608992909   110.34223879   185.53066078
 Q    128 126 125     1.562084703105    87.46288180   177.50060625
 Q     99  98  16     6.702616449840   105.68351164   210.83677012
 Q    131  99  98     2.803426394001   107.40116283   198.20575906
 Q    131  99  98     1.526473000727    86.95286621   218.11274194
 Q    131  99  98     8.523754215197    84.57872481   113.74020914
 Q    134 131  99     2.947791058881   152.95017247   124.57432974
 Q    135 134 131     1.576874269836    25.49539988    87.46261810
 Q    125  78  77     4.248354848070    99.83685147    55.14994879
 Q    137 125  78     2.906187451505    69.05879606   213.22351891
 Q    138 137 125     1.530678168476    24.12340414    52.61851212
 Q    132 131  99     8.502906683827   126.14086590   348.57143375
 Q    140 132 131     2.798007415155   110.85614386   227.85044971
 Q    141 140 132     1.529627960347    26.34703243   271.57871945
 Q    137 125  78     5.642090604194   112.00622340    20.52649312
 Q    143 137 125     2.945124690302   137.50084283   268.52620108
 Q    143 137 125     1.576761033380   122.08048332   293.12813256
 Q    143 137 125    11.418090604829    84.77579052   129.82976494
 Q    146 143 137     2.854237248007    62.14105378   251.07611539
 Q    146 143 137     1.530911450222    57.67386964   222.75876187
 Q    141 140 132     6.293610825888   104.06514212    77.18303539
 Q    149 141 140     2.769270985202   122.18165650    28.21219713
 Q    149 141 140     1.525185775767    94.74815582    23.11880866
 Q     36  35  27     4.757045398049   155.94886906   124.93859679
 Q    152  36  35     2.825567148422    72.99961615   201.24507732
 Q    152  36  35     1.561398725745    46.91044441   203.12023352
 Q    143 137 125     5.574211635516   106.20025689    67.25460031
 Q    155 143 137     2.805209177262    49.66801333   265.86934493
 Q    156 155 143     1.547384564176    27.23220884   157.40935325
 Q    157 156 155     4.176978763710   128.14046620   223.24391139
 Q    158 157 156     3.040110683402   133.57680017   140.20371377
 Q    159 158 157     1.636114366410    22.43848531   158.90176695
 Q    128 126 125     4.213114643492   106.66567529   314.89975025
 Q    161 128 126     2.846971358395    93.12149441    61.03590471
 Q    161 128 126     1.548192085903    70.13064101    50.58489455
 Q     81  80  61     5.237030871322   138.70507540   247.32854869
 Q    164  81  80     2.779439622350    78.14895972   357.87604639
 Q    164  81  80     1.548883912297    81.36082503   330.72474264
 Q    139 138 137     6.723708256399   115.22859194   109.22029602
 Q    167 139 138     3.000858920468     9.18895022    64.26270825
 Q    167 139 138     1.619772006655    31.74879706    85.93031168
 Q    119  87  86     7.644146598394    72.27038104   233.46657465
 Q    170 119  87     3.073754431203   117.76905183   190.28306002
 Q    171 170 119     1.635786936161    22.81783464   131.62594602
 Q    127 126 125     6.271841329256   100.12748268   242.49644334
 Q    173 127 126     2.923156513076    20.41069218   195.98350279
 Q    174 173 127     1.583202585298    26.40045130   221.00528730
 Q     42  41  24     4.675153429527   142.39997156   341.19818851
 Q    176  42  41     2.901637403831    75.10912168   128.15948179
 Q    177 176  42     1.584442677234    26.40617520    22.38732054
 Q    162 161 128     5.146338751314   136.59159069   125.21329342
 Q    179 162 161     2.876731775714    64.66492999   136.75718529
 Q    179 162 161     1.561055624025    52.40083192   108.64505081
 Q    166 164  81     3.776853000603   121.70425399   274.80023409
 Q    182 166 164     3.022734946027   136.71477412    17.37561497
 Q    183 182 166     1.622195332331    24.51783818   152.48040523
 Q    140 132 131    11.418966285234   158.73343296     1.46727832
 Q    185 140 132     2.969396613599    24.40127075   181.67790247
 Q    186 185 140     1.584780715714    23.01265674   329.76932325
 Q    101  18  17     7.235775925903   150.11694088    75.72367386
 Q    188 101  18     2.966629291045   106.09351743    74.30549535
 Q    189 188 101     1.610707491036    23.75641890   195.59256169
 Q    132 131  99     4.445477808067   160.65299943   243.87639483
 Q    191 132 131     2.847096789450    59.65442046   303.57282785
 Q    192 191 132     1.565624131375    27.13863061    58.55437629
 Q     80  61  59     3.545742651466   164.61831529   161.26859006
 Q    194  80  61     2.904896946033   131.14307671   193.84984406
 Q    194  80  61     1.592535796911   155.87225286   186.30197719
 Q    176  42  41     4.126531919695   132.32790513   274.80358895
 Q    197 176  42     2.895292326388    93.06006522   165.98080843
 Q    197 176  42     1.597349630903    74.08958120   148.30210341
 Q    197 176  42     4.223315955782   119.61682422   293.00092343
 Q    200 197 176     2.966388532297    63.38404802    97.23946723
 Q    201 200 197     1.599695308349    24.26800561   276.69770560
 Q    188 101  18     9.601463987954    71.48655554   250.64638352
 Q    203 188 101     2.888129724034    73.78417539    14.21203651
 Q    204 203 188     1.535802181545    25.06746491   234.52711744
 Q    179 162 161     5.002958485969   121.80389336   327.01278075
 Q    206 179 162     3.051132410553    63.98864429   316.66600148
 Q    206 179 162     1.647208269029    50.75604185   293.51021792
 Q    175 174 173     3.811161137573   109.29091891   206.06066085
 Q    209 175 174     2.967892954050   162.52786694   144.92591621
 Q    210 209 175     1.590404112547    23.62452351   113.65359685
 Q     87  86  60     7.446911752929   126.73662823   168.95457229
 Q    212  87  86     2.889551306350   110.57461791    84.96229341
 Q    212  87  86     1.611483281664    84.51866868    77.90093694
 Q     95  73  71    11.450492959641    93.92808038   184.73353293
 Q    215  95  73     2.854112130758   134.43115433   228.38293942
 Q    215  95  73     1.559224473103   111.29864529   218.30659179
 Q    215  95  73     5.533671844130    61.69191262   320.34676865
 Q    218 215  95     3.046447187764    30.61030233   269.64095646
 Q    218 215  95     1.638077573476    50.38535256   286.26883832
 Q    118 116  37     7.988424692647   143.34943030   106.76450357
 Q    221 118 116     3.014276086628    70.23859821   211.24361118
 Q    221 118 116     1.637423432655    47.41116079   204.17890573
 Q    177 176  42     7.485534158027   158.41064175   250.55683264
 Q    224 177 176     2.873626695501   134.80231082   308.40770990
 Q    224 177 176     1.539170045491   138.31556293   270.25759790
 Q     58  56  29     8.939942630304   143.98001543   109.18084654
 Q    227  58  56     2.903359882089    46.08151684   301.29921587
 Q    228 227  58     1.587707367728    24.29773466   108.01813221
 Q    142 141 140     6.527246466415   148.23908300   174.83998345
 Q    230 142 141     3.044395135462   122.75242433   253.00318154
 Q    230 142 141     1.653699328997   103.23258914   237.02684013
 Q    215  95  73     8.029045839189    84.82887702    44.08632757
 Q    233 215  95     3.008524721065   166.95546471    56.38891314
 Q    234 233 215     1.586244716688    22.93771929   109.02996179
 Q    109 107  54     8.161560687542   165.84472460    70.30424652
 Q    236 109 107     3.056803610944    50.78521865   214.75212280
 Q    237 236 109     1.658227952708    24.07075883   206.42142414
 Q    221 118 116     6.214441321770    59.40910566    32.26503757
 Q    239 221 118     2.807054437715   131.52460721   284.95758046
 Q    239 221 118     1.554062793341   113.34572356   260.60568995
 Q     70  68  26     4.391530004798   134.54232864   142.45960200
 Q    242  70  68     2.744790618194    87.01624354   202.33539205
 Q    243 242  70     1.506812210850    27.37172760   331.39705415
 Q    171 170 119     8.613213341489   113.65669746   224.22967234
 Q    245 171 170     2.844775419696   110.70403979    65.34580399
 Q    245 171 170     1.575061509622   106.56664900    93.16871240
 Q     99  98  16     4.000376602597   143.36438377   178.60212731
 Q    248  99  98     2.898682202653    98.07275175   240.04595971
 Q    248  99  98     1.594216692214    78.80254515   223.83922403
 Q    222 221 118     6.320307638410   129.88393377   281.78735498
 Q    251 222 221     2.827335970813   103.98136976   215.90517844
 Q    251 222 221     1.564254980146   130.39091306   215.48306042
 Q    191 132 131     4.579341020777   134.33912623   179.38145627
 Q    254 191 132     2.779439622350    68.31302198   283.85329027
 Q    254 191 132     1.550727273749    45.55678798   265.21033617
 Q     32  22  20     4.068005859559    93.26804152   233.63186928
 Q    257  32  22     2.831879298073   122.37572443    14.43393059
 Q    257  32  22     1.512961524972   147.07025135     5.18186917
 Q    106 104  96     6.126356894432    81.66533236    97.08862733
 Q    260 106 104     2.859299895654    45.16594422   316.57273192
 Q    261 260 106     1.565738173269    25.84166890   225.78383683
 Q     64  62  24     4.703482413626   134.19897956   353.16885536
 Q    263  64  62     2.926819158935    74.28994297   162.70047508
 Q    263  64  62     1.579928586360    52.80461694   176.51379560
 Q    230 142 141     5.066792406182   107.18057504   117.06070617
 Q    266 230 142     2.940513449805   135.42406018   129.42230262
 Q    266 230 142     1.601034152474   145.44202989    94.19145351
 Q     60  59  17     8.268064745660   103.47050342   264.04635371
 Q    269  60  59     2.872259396782   116.95752489   175.45778226
 Q    269  60  59     1.582977009663   143.17322853   180.70027840
 Q    163 161 128     4.730094362170    81.46918097    74.70126178
 Q    272 163 161     2.880391465076   124.47295717    61.09164875
 Q    273 272 163     1.549460198328    23.03871499   159.08345726
 Q    224 177 176     7.269946151975    59.72652784   157.74748124
 Q    275 224 177     2.766884321668   146.74194875   104.50603699
 Q    276 275 224     1.518027718768    27.16926627    22.60560352
 Q    114 113  25     4.368088775829   147.66443186   215.58651880
 Q    278 114 113     2.837422374204    79.64747382   155.62833018
 Q    279 278 114     1.529627960347    25.91127382    42.28373672
 Q    268 266 230     4.084169923838   141.58472663   243.35199316
 Q    281 268 266     2.799347197379   121.22303655   251.92982705
 Q    281 268 266     1.564483255226   143.60669264   231.12054654
 Q    215  95  73     7.255957790810    93.12023301   104.15697696
 Q    284 215  95     2.971139905314   107.25976810   282.80278907
 Q    285 284 215     1.628457173507    24.22225156    74.12168317
 Q    196 194  80     3.752760116663   131.12456488   237.73398209
 Q    287 196 194     2.769335461075   158.49262327    58.32399497
 Q    288 287 196     1.538241716067    26.94469037   129.51995292
 Q    232 230 142     3.712241815866    89.53005012   292.77228227
 Q    290 232 230     2.726056854911   146.37972008   292.67785211
 Q    291 290 232     1.527876009296    28.47938390   220.27178696
 Q    130 128 126     3.773494935421    78.86756728   291.61493510
 Q    293 130 128     3.013920650498   137.31505083   340.67522155
 Q    293 130 128     1.619772006655   148.84956529   307.76176965
 Q    202 201 200     3.414552630348   123.03255821   190.86155556
 Q    296 202 201     2.851483400359   122.72822188   275.62238485
 Q    297 296 202     1.565966232140    27.50347706   165.10387218
 Q    224 177 176     4.925193335223    74.17129516    66.48648411
 Q    299 224 177     2.989831025429    69.80381112    37.93485223
 Q    299 224 177     1.617345050027    58.10460699    12.10811394
 Q    164  81  80     8.305921425980   121.04409127    71.37824786
 Q    302 164  81     2.945852121079    31.06795374   295.56202133
 Q    302 164  81     1.609265744792    45.46761429   260.17587572
 Q    229 228 227     6.369162072365    86.13452346   134.60093123
 Q    305 229 228     2.864789916219   119.72659873   310.46698378
 Q    305 229 228     1.580606521849   107.98834304   334.75278857
 Q    222 221 118     7.545120588711   139.96061853    41.64287511
 Q    308 222 221     3.065494606473    82.59375279   230.09028506
 Q    309 308 222     1.652943352122    22.07623788   287.90058386
 Q     41  24  23     3.436289142393   136.18037180   261.09277496
 Q    311  41  24     2.822848584557   120.08636473   158.91471399
 Q    312 311  41     1.581284166692    29.04240881   167.73970201
 Q    121 120 119     3.862491122416    98.41403572   241.46156095
 Q    314 121 120     2.998537494778   163.72645697   119.36821603
 Q    315 314 121     1.612037189246    26.31663069   172.31648402
 Q    299 224 177     4.653640053164   113.90868857   215.26525107
 Q    317 299 224     2.912692704494    83.45264682   249.50161136
 Q    317 299 224     1.584329981713    59.25733935   253.52536220
 Q    317 299 224     4.432203492801   120.06282211    60.51606890
 Q    320 317 299     3.032995727415    90.30441140    90.48039417
 Q    320 317 299     1.656719786910    75.90941503    71.30511877
 Q    300 299 224     4.028663883694   115.97724543   115.18691395
 Q    323 300 299     2.794048119329    90.46897534   151.86616612
 Q    324 323 300     1.543803319203    26.66790726    29.25361482
 Q    262 261 260     3.900762780174    95.28718421   126.87848149
 Q    326 262 261     3.173727390242   160.66933842   178.49040408
 Q    327 326 262     1.683766133798    19.68134469   253.55624767
 Q    269  60  59     5.000423887213    44.17158004    36.68802038
 Q    329 269  60     2.892824466813    53.77497181    31.26796801
 Q    329 269  60     1.604710214160    34.87291273     4.75999047
 Q    239 221 118     4.345671674853   138.61877957    74.73793200
 Q    332 239 221     2.975043572546   105.85503699   163.69688426
 Q    332 239 221     1.565966232140   118.51388095   139.99852463
 Q    282 281 268     7.800404018444   116.84843585   246.27132299
 Q    335 282 281     2.912570098356    78.53753912     4.91053492
 Q    336 335 282     1.585343953005    23.67370567   122.51730205
 Q    237 236 109     4.456629729421   166.15460598   126.39672876
 Q    338 237 238     2.934617525220    66.37985102   139.79316728
 Q    339 338 237     1.576647788791    22.75591892    26.60234088
 Q    133 131  99     4.271867934971    91.38386664   104.97501576
 Q    341 133 131     2.892886188961   126.08416140     3.94395660
 Q    341 133 131     1.563912505050   146.24824316   343.23304545
 Q    282 281 268     4.212478890382    99.29929638   161.74904249
 Q    344 282 281     2.888871506433   158.24299619    36.24702399
 Q    344 282 281     1.575288218729   175.34390569   143.49545569
 Q    259 257  32     7.116845104835    95.49436587   230.77964482
 Q    347 259 257     2.898990176666     9.06470168    62.01992671
 Q    347 259 257     1.560712446879    34.69598030    66.89098471
 Q    153 152  36     4.053847972590   122.37887125   156.78006810
 Q    350 153 152     2.940331278789    64.52241479   103.03394695
 Q    350 153 152     1.572679090878    55.21140025   127.15783126
 Q    245 171 170     5.803674773586   115.08008843   266.48278173
 Q    353 245 171     2.971680718941    36.24542118   214.59962332
 Q    353 245 171     1.581397079268    21.20275274   179.35795785
 Q    309 308 222     4.260609581863   117.68192753    65.16571733
 Q    356 309 308     2.691251335631   100.93873370   103.21365702
 Q    356 309 308     1.498851861992    76.07663785   112.29358213
 Q    295 293 130     6.522895561178    95.68531842   212.75958984
 Q    359 295 293     2.944882173447    23.65628778   127.47764053
 Q    360 359 295     1.594888554304    25.17466009   159.17135565
 Q    321 320 317     4.508729735636   156.29931518   146.72678715
 Q    362 321 320     2.935955783391    77.85298782   209.26087550
 Q    362 321 320     1.578006187482    63.04540281   191.18854477
 Q     68  26  12     3.456339578261   141.57887931    68.22380887
 Q    365  68  26     2.799538542498   120.46256366   225.64896765
 Q    365  68  26     1.557620450147   146.20851403   214.89661329
 Q    337 336 335     3.717192659459    85.84730531   113.54611782
 Q    368 337 336     3.033643231144   129.61072534   330.22752421
 Q    368 337 336     1.625054603660   151.95302756   341.21091693
 Q     87  86  60     4.873698587771   133.88577566   115.91640382
 Q    371  87  86     2.967832791822    77.73710629   232.19370741
 Q    372 371  87     1.600587995533    23.19408861    27.06063446
 Q    158 157 156     3.492365233911   117.77693355     0.00000000
 Q    374 158 157     2.837170651139   132.77163202   356.46240874
 Q    375 374 158     1.535220768622    25.31357552   305.87279369
 Q    263  64  62     6.175271105553   120.97563191   261.86724065
 Q    377 263  64     2.759582543894    70.72822928   147.89056505
 Q    377 263  64     1.538589905240    95.69889434   156.27068314
 Q     44  25  23     6.051196978617    90.40434659   147.47428750
 Q    380  44  25     2.855800751114    58.95800096     6.14622957
 Q    381 380  44     1.573360150061    26.27754921   185.71052207
 Q    250 248  99     3.690969430798   123.97871928   269.96014131
 Q    383 250 248     2.941788331048   145.03996569   319.31950118
 Q    384 383 250     1.603819821408    24.96054281   238.61347924
 Q    382 381 380     3.992736875062   100.60010946   111.87800438
 Q    386 382 381     3.066892195363   132.64475773   130.75704119
 Q    387 386 382     1.650565170670    23.07713274   175.81522795
 Q    102 101  18     4.411610079515   128.28237799   181.88090416
 Q    389 102 101     2.949607655503    91.12275502    71.94489097
 Q    389 102 101     1.562541854038    91.50207583    49.20225348
 Q    380  44  25     5.183984134492    75.70413089   150.34407148
 Q    392 380  44     2.929624086375    60.32171957   339.50881930
 Q    393 392 380     1.596566972583    23.78959168    45.82302089
 Q    283 281 268     4.133319658892   100.85761904   248.87817891
 Q    395 283 281     2.863293681829   144.85073293    34.24283359
 Q    396 395 283     1.541025026635    24.53888579   169.04037714
 Q    307 305 229     3.769991796765   109.12857653   343.55671291
 Q    398 307 305     2.783098935359   125.40467518   122.89124910
 Q    399 398 307     1.509061980835    28.56750564   201.12798499
 Q    367 365  68     4.436511940209   110.38025453   176.11101978
 Q    401 367 365     3.049551952599   139.02996212   207.13679210
 Q    401 367 365     1.636550838171   159.51508617   191.42975157
 Q    345 344 282     5.317153421364   108.93945648   294.34566620
 Q    404 345 344     2.808898485953    78.01755822   175.62059327
 Q    405 404 345     1.549344958270    25.30869667   136.68656765
 Q    217 215  95     4.216927149354   138.02338498   346.34317521
 Q    407 217 215     2.753364050374   112.85843453     1.11316557
 Q    408 407 217     1.545190592197    27.28689729   186.18682458
 Q    274 273 272     5.288127713594    87.57707935   157.82948490
 Q    410 274 273     2.864041896732   109.26620984   116.89239706
 Q    410 274 273     1.555555704553   130.25156781   100.21097879
 Q    190 189 188     4.028974116718   112.06966433   196.67084744
 Q    413 190 189     2.997167605993   157.79911729   125.81688955
 Q    413 190 189     1.605043984098   168.87066483   217.08712920
 Q    187 186 185     3.626748296112   107.89670594   212.30141358
 Q    416 187 186     2.746481441111   126.61140395   289.27137921
 Q    416 187 186     1.525302841107   155.10088550   296.25705643
 Q    270 269  60     4.666246219216   155.51094825     1.33714611
 Q    419 270 269     3.157935358974    60.31389381     4.59201132
 Q    419 270 269     1.632071469020    39.75549895   349.36623198
 Q     95  73  71     3.763829739040    79.64520491   201.47026593
 Q    422  95  73     3.057913232765   144.02588935   179.20348895
 Q    422  95  73     1.641344367069   166.28250749   205.17699864
 Q    236 109 107     4.629096219163    98.77239178    34.77681775
 Q    425 236 109     2.903728851639    65.88287732   346.18366784
 Q    426 425 236     1.583879119444    24.48221726   310.93300899
 Q    228 227  58     4.644345591660    84.85980383   336.09400837
 Q    428 228 227     3.123140496672    81.43683904   203.91834901
 Q    428 228 227     1.668211870942    88.00310902   183.00394953
 Q    269  60  59     6.678143501445    67.21130974   287.04605683
 Q    431 269  60     3.056277859997    58.87919627     6.82818669
 Q    431 269  60     1.621314542076    79.79070864     5.15757903
 Q    151 149 141     5.412539856255   101.37171244    76.75744808
 Q    434 151 149     3.052770539746   131.33604353    24.70747145
 Q    435 434 151     1.642540563473    22.23865774     9.65616368
 Q    288 287 196     6.313212725398    94.70518095    13.37033243
 Q    437 288 287     2.649999820679    81.16931191   304.44501153
 Q    437 288 287     1.512843504649   101.70963219   326.22943084
 Q    362 321 320     5.376196124937   133.18152310   331.73005405
 Q    440 362 321     2.949547120308    87.97639250   185.70334630
 Q    440 362 321     1.609376694204    79.39748109   162.61350609
 Q     56  29  14     4.283847011198    89.38157885    79.71323573
 Q    443  56  29     2.868900537166   167.64286319   213.61338261
 Q    444 443  56     1.560254759934    24.32385843   164.03784783
 Q    316 315 314     3.606605572697   131.16260704   209.46841801
 Q    446 316 315     3.066135247125   160.78291852   166.46268858
 Q    447 446 316     1.639167228072    22.33623639   199.55084512
 Q    323 300 299     4.191359740980   129.38608323   344.64445086
 Q    449 323 300     3.039758268090    77.73356741   322.81557712
 Q    450 449 323     1.618779600553    22.30873610    62.14848919
 Q     56  29  14     3.596690487071    75.55791053   298.91772634
 Q    452  56  29     2.825440761592   133.69568259   178.01474110
 Q    452  56  29     1.547615327665   154.74197764   200.09067290
 Q    149 141 140     4.018101709027    42.49285166   124.55479107
 Q    455 149 141     3.032112544947    98.22876902    68.44134560
 Q    456 455 149     1.618338335832    22.05993067   210.27518973
 Q    280 279 278     4.044985164517   103.35470323   156.17654319
 Q    458 280 279     3.138880047425   130.79359796    69.95241963
 Q    459 458 280     1.676859109087    22.23680823   202.05679786
 Q    403 401 367     4.290094543045    81.25250579   270.95727602
 Q    461 403 401     2.761070311626    95.90757613    44.67579772
 Q    462 461 403     1.521904290352    27.59988555   209.18929679
 Q    434 151 149     5.073307598331   107.34959931   170.43228231
 Q    464 434 151     2.915511222612   147.07988415   334.57866531
 Q    464 434 151     1.610707491036   140.52374082   291.12536475
 Q    315 314 121     7.159194474745    81.65456697     1.43871970
 Q    467 315 314     2.902683316102    62.89473503    59.77309582
 Q    468 467 315     1.549690652735    23.47339029    79.09540261
 Q    172 171 170     4.053451544856   101.07278087   179.28381347
 Q    470 172 171     3.028636195145   148.61936863   152.84820961
 Q    470 172 171     1.647208269029   171.42172455   168.69728073
 Q     80  61  59     3.796186540131    66.12033607   250.66642397
 Q    473  80  61     2.988516892695   131.57017865   277.94767561
 Q    473  80  61     1.630539109982   154.53247230   293.81432335
 Q    400 399 398     3.983155403126   106.39155195   182.28642374
 Q    476 400 399     2.696487560502   131.89975599   356.17448144
 Q    476 400 399     1.512371331259   158.41523489    13.29794674
 Q    403 401 367     3.905748951761   103.95305015   183.36737601
 Q    479 403 401     2.856550928637   162.09177719    43.11740722
 Q    480 479 403     1.572679090878    25.05866079   130.06046719
 Q    126 125  78     4.817689909649   140.60316830   108.18013531
 Q    482 126 125     2.977563220313    77.44942323   292.97291128
 Q    483 482 126     1.607267345718    22.89130024   282.10698028
 Q    359 295 293     4.230876944958   129.52229440   199.83762687
 Q    485 359 295     2.795836882712   106.26604892    85.99701284
 Q    485 359 295     1.517204142344   113.74128952   112.76376143
 Q    389 102 101     6.218864473566   120.92127480   255.97781220
 Q    488 389 102     2.854112130758    83.34167778    45.50201100
 Q    489 488 389     1.558766349257    25.14042710   326.38672938
 Q    333 332 239     4.537035285245   144.00477405    25.51987874
 Q    491 333 332     2.690056846014    73.58886268   124.34836914
 Q    491 333 332     1.531727656545    44.42549021   126.54886523
 Q    192 191 132     5.197021730270   159.04185144   315.79292273
 Q    494 192 191     2.766626180667    53.88921280   190.96559367
 Q    495 494 192     1.536499586644    28.12708246    39.81988317
 Q     92  34  32     3.982707107055    96.35766992   218.40469866
 Q    497  92  34     2.957466680218   159.02902453   345.11082412
 Q    497  92  34     1.596790628390   173.61249411    86.01640882
 Q    239 221 118     4.424582994557    76.22029158    58.92860854
 Q    500 239 221     3.057679661634    80.80473260   245.63670920
 Q    501 500 239     1.629553261114    22.46508933   290.40674988
 Q    278 114 113     5.107472144296    69.84902925   321.21693583
 Q    503 278 114     2.999966277020   120.58097615   330.30049345
 Q    504 503 278     1.621314542076    23.52753456   216.97418102
 Q    237 236 109     3.749142355295    95.45172383   313.95799679
 Q    506 237 236     2.834526209311   178.02103460    21.91539486
 Q    506 237 236     1.579024219608   151.53824568    96.75332402
 Q    288 287 196     3.908947726462   128.78393449   150.53091106
 Q    509 288 287     2.874744910744   127.73408559   153.16817527
 Q    510 509 288     1.567903393219    26.14859363   156.85982924
 Q    171 170 119     4.151638430691   123.46474474   242.48893033
 Q    512 171 170     2.982236918302    89.78020824   165.09495569
 Q    512 171 170     1.595448223253    75.88295462   145.50733440
 Q    461 403 401     3.860410325194   127.95842085   176.62990722
 Q    515 461 403     3.105136893167    67.85731755   335.58939118
 Q    516 515 461     1.636769030404    18.91025861    97.40848464
 Q    315 314 121     4.042998292021   122.01842043     0.72880463
 Q    518 315 314     2.967652297819    63.44003845   135.11712596
 Q    519 518 315     1.615688216691    24.46784255    53.99750788
 Q     77  31  29     3.533636284871    87.75349150    91.57720893
 Q    521  77  31     3.036467086138   126.64651942    63.00257482
 Q    522 521  77     1.628018531836    23.32146510   155.24682088
 Q    264 263  64     4.428777907084    99.12427882   140.05368404
 Q    524 264 263     2.915633705071   114.17481364   317.56352667
 Q    524 264 263     1.590067269567   137.43581554   325.51447375
 Q    397 396 395     3.647024565604   130.27993827   172.37433341
 Q    527 397 396     2.720680658282   123.47068734   212.75125873
 Q    528 527 397     1.543803319203    28.42255704   189.20844328
 Q    211 210 209     4.301151184692   104.91696770   114.45142907
 Q    530 211 210     2.889118724910   174.82491752     7.95311722
 Q    531 530 211     1.554752007416    24.46643072   243.95805461
 Q     54  53  49     4.495801053709    87.12863085   351.58388598
 Q    533  54  53     2.903113876336   164.77479549   137.45162087
 Q    533  54  53     1.554292565323   170.26437909   332.60997277
 Q    251 222 221     4.773980838967    67.80800681   326.49433088
 Q    536 251 222     2.920039651982    84.89871606    10.98441789
 Q    536 251 222     1.587594903951    66.47633138    27.67355072
 Q    214 212  87     4.035085269021    98.89016833    51.68029755
 Q    539 214 212     2.959216999934   142.85999508   341.52393297
 Q    539 214 212     1.618669295650   167.27861227   324.45910422
 Q    277 276 275     6.417449853218   105.76768358   228.25666333
 Q    542 277 276     3.066601083537    21.48956587    98.85041385
 Q    543 542 277     1.643735889370    21.63435990   181.80214697
 Q    301 299 224     4.382616736903   113.13610684   272.82923684
 Q    545 301 299     3.022203268405   119.90352722   135.33892362
 Q    545 301 299     1.642866647697   142.76334899   128.99827723
 Q     74  18  17     3.732723371620   127.48621399    70.18364398
 Q    548  74  18     2.915388735006   150.05284156    74.09452005
 Q    548  74  18     1.583202585298   152.60591922    23.72159364
 Q    229 228 227     3.609426384721   108.80150587   246.41245310
 Q    551 229 228     3.005615208146   144.07017771    86.38241960
 Q    552 551 229     1.630320083974    23.50670726   172.51195697
 Q    490 489 488     3.980644294863   114.85748452   189.46929501
 Q    554 490 489     2.979601374595   163.29654509   174.37266103
 Q    554 490 489     1.580719482830   159.89041235   253.69290121
 Q    500 239 221     4.549572084123    74.05981280    96.09069554
 Q    557 500 239     2.943183995926    90.85572965   279.36717364
 Q    558 557 500     1.585343953005    23.77692410    15.68694993
 Q     86  60  59     3.611849532378    95.55083158   151.31832175
 Q    560  86  60     2.990129611413   117.21934517   178.30034057
 Q    561 560  86     1.613808415919    23.92196474   215.43469306
 Q    295 293 130     3.733297342414   114.51769928   313.51964295
 Q    563 295 293     2.773587554784   126.51861731   296.26482741
 Q    564 563 295     1.549805867088    26.76972988   179.26146946
 Q    535 533 534     3.709643587896   133.32301409   222.30842408
 Q    566 535 533     2.925598786468   126.99542465   173.20393694
 Q    566 535 533     1.594664631726   148.11560362   155.99501530
 Q    218 215  95     4.724844428493    95.14915163   104.50369529
 Q    569 218 215     3.061647947467    78.56938241   219.04528289
 Q    570 569 218     1.633165130919    22.06931179    33.76402035
 Q    223 221 118     3.837819305299   141.42763918   322.99433658
 Q    572 223 221     3.110250408339   136.87924019   308.58134913
 Q    572 223 221     1.645038890676   158.47303393   319.99340677
 Q    165 164  81     4.313918208694   106.89880141    76.94372436
 Q    575 165 164     3.013683669789    58.58861776   176.31294930
 Q    575 165 164     1.602260443478    61.37768405   149.83277681
 Q    538 536 251     4.059393895906    84.74465215    90.83036970
 Q    578 538 536     2.745571127390   147.50549565   137.94007199
 Q    578 538 536     1.511426541955   149.12934384   190.90229776
 Q    391 389 102     3.856939835207   100.27406359   260.49275873
 Q    581 391 389     2.718776775730   131.68698734   190.47180971
 Q    582 581 391     1.535802181545    29.21735865   187.40266208
 Q    568 566 535     4.012765700331   110.99787727   144.79709390
 Q    584 568 566     3.003238005886   145.76217228   101.17429472
 Q    585 584 568     1.615688216691    22.62640794   139.22464862
 Q    534 533  54     4.350599393641   170.11186156   276.98668864
 Q    587 534 535     3.042635131960    76.34638500   159.30456813
 Q    588 587 534     1.647208269029    24.19261938   331.22971726
 Q    508 506 237     3.685208225764   102.32044215   303.92168316
 Q    590 508 506     3.113979692318   159.12108754   229.91864920
 Q    591 590 508     1.666177008339    21.05602539   212.22104123
 Q    575 165 164     4.314083765673   142.03361953    21.77336144
 Q    593 575 165     2.910178246239    69.91736252   283.95658455
 Q    594 593 575     1.608044796022    25.49915009    48.10729687
 Q    159 158 157     4.558041372085   143.78046931     9.69292619
 Q    596 159 158     2.990487875241    74.88362242   145.04853080
 Q    596 159 158     1.610264014296    56.23557478   127.15020711
 Q    104  96  95     3.634076508521   135.76672710    86.03414786
 Q    599 104  96     2.894490502821   152.29650397   332.15511425
 Q    599 104  96     1.580719482830   167.80298012    35.30203663
 Q    583 582 581     3.891597226072   132.44413847   113.42233791
 Q    602 583 582     2.725205238489   125.97822297   295.54192323
 Q    603 602 583     1.528927420827    29.06954014   114.37120561
 Q    406 405 404     4.543131154271    83.52437900   130.34434883
 Q    605 406 405     3.099381305470   142.47533138   107.12774176
 Q    605 406 405     1.643409977621   135.37373633    76.78538687
 Q    286 285 284     3.791998123708    89.77468716   258.65244320
 Q    608 286 285     3.099035630285   141.36929326   262.19307714
 Q    608 286 285     1.642540563473   162.25740876   265.82810913
 Q    523 522 521     4.177748138559    93.20248095   191.70470090
 Q    611 523 522     2.888933313036   108.92412981    59.33246707
 Q    612 611 523     1.578458727264    26.76864983   178.93180576
 Q    589 588 587     3.565427981742    86.16140367   220.62985031
 Q    614 589 588     2.963799140570   140.47777248    73.54364774
 Q    615 614 589     1.617345050027    24.61836988   175.06742134
 Q    349 347 259     3.507567912371    93.32832460   221.79555085
 Q    617 349 347     2.981997419673   130.57678601    91.75026560
 Q    617 349 347     1.600030124408   153.29962200    99.04822455

---------------------
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 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
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

-------------------------
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 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
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
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Atom 431Q    basis set group =>   4
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Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
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Atom 436Q    basis set group =>   4
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Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
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
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Atom 448Q    basis set group =>   4
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Atom 450Q    basis set group =>   4
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Atom 454Q    basis set group =>   4
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Atom 456Q    basis set group =>   4
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Atom 463Q    basis set group =>   4
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Atom 466Q    basis set group =>   4
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Atom 468Q    basis set group =>   4
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Atom 470Q    basis set group =>   4
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Atom 475Q    basis set group =>   4
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Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
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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

-------------------------------------
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 final003.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    619
Number of basis functions                   ...   3172
Number of shells                            ...   1268
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            ...   2818
   # of shells in Aux-J                     ...    990
   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 = 1268
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1028
Organizing shell pair data                  ... done (  3.3 sec)
Shell pair information
Total number of shell pairs                 ...    804546
Shell pairs after pre-screening             ...    314779
Total number of primitive shell pairs       ...   1132114
Primitive shell pairs kept                  ...    372916
          la=0 lb=0:  83358 shell pairs
          la=1 lb=0:  90871 shell pairs
          la=1 lb=1:  24766 shell pairs
          la=2 lb=0:  46738 shell pairs
          la=2 lb=1:  26614 shell pairs
          la=2 lb=2:   6968 shell pairs
          la=3 lb=0:  18171 shell pairs
          la=3 lb=1:  10685 shell pairs
          la=3 lb=2:   5493 shell pairs
          la=3 lb=3:   1115 shell pairs

Calculating one electron integrals          ... done (  1.7 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.9 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6803.575897413897 Eh

SHARK setup successfully completed in  10.6 seconds

Maximum memory used throughout the entire GTOINT-calculation: 443.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2818
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final003.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  390
 Basis Dimension        Dim             .... 2932
 Nuclear Repulsion      ENuc            ....   6803.5758974139 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                        ... 9.172e-07
Time for diagonalization                   ...    1.368 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.646 sec
Total time needed                          ...    3.070 sec

Time for model grid setup =    2.330 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 (   3.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   1.0 sec)
  promolecular density results
     # of electrons  =    389.974847530
     EX              =   -338.708099068
     EC              =    -13.354311036
     EX+EC           =   -352.062410105
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.6 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.7 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   500515
Total number of batches                      ...     8010
Average number of points per batch           ...       62
Average number of grid points per atom       ...      809
Time for grid setup =    8.097 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                  ...    63496
Total number of batches                      ...     1231
Average number of points per batch           ...       51
Average number of grid points per atom       ...      103
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                  ...   138019
Total number of batches                      ...     2344
Average number of points per batch           ...       58
Average number of grid points per atom       ...      223
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                  ...   294913
Total number of batches                      ...     4790
Average number of points per batch           ...       61
Average number of grid points per atom       ...      476
UseSFitting                                  ... on

Time for X-Grid setup             =   16.186 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.260 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3065.8691699753   0.000000000000 1.74548319  0.00134896  0.3944505 0.7000
  1  -3067.5920789878  -1.722909012532 1.19550752  0.00098144  0.1514137 0.7000
                               ***Turning on DIIS***
  2  -3068.1439718022  -0.551892814356 0.47782629  0.00071529  0.0358328 0.0000
  3  -3069.1336359047  -0.989664102464 1.09704537  0.00088697  0.0900717 0.0000
  4  -3069.3214134313  -0.187777526674 0.26095498  0.00022563  0.0159031 0.0000
  5  -3069.3278013232  -0.006387891886 0.07928282  0.00006305  0.0052690 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  -3069.32821341  -0.0004120881  0.000176  0.000176  0.020616  0.000021
               *** Restarting incremental Fock matrix formation ***
  7  -3069.32828548  -0.0000720684  0.000067  0.000204  0.022346  0.000068
  8  -3069.32828826  -0.0000027771  0.000088  0.000083  0.008081  0.000014
  9  -3069.32829512  -0.0000068652  0.000019  0.000041  0.014013  0.000018
 10  -3069.32829540  -0.0000002757  0.000017  0.000015  0.007551  0.000005
 11  -3069.32829571  -0.0000003117  0.000003  0.000010  0.015096  0.000011
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -68.838395158 Eh
New exchange energy                            =    -68.838614844 Eh
Exchange energy change after final integration =     -0.000219686 Eh
Total energy after final integration           =  -3069.328515256 Eh
Final COS-X integration done in                =   120.075 sec

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

Total Energy       :        -3069.32851526 Eh          -83520.67501 eV

Components:
Nuclear Repulsion  :         6803.57589741 Eh          185134.71224 eV
Electronic Energy  :        -9872.90441267 Eh         -268655.38724 eV
One Electron Energy:       -17903.32919086 Eh         -487174.35475 eV
Two Electron Energy:         8030.42477819 Eh          218518.96750 eV
Max COSX asymmetry :            0.00001971 Eh               0.00054 eV

Virial components:
Potential Energy   :        -5960.96282146 Eh         -162206.04477 eV
Kinetic Energy     :         2891.63430620 Eh           78685.36976 eV
Virial Ratio       :            2.06145113


DFT components:
N(Alpha)           :      195.000820117910 electrons
N(Beta)            :      195.000820117910 electrons
N(Total)           :      390.001640235819 electrons
E(X)               :     -274.202682058839 Eh       
E(C)               :      -15.833300465213 Eh       
E(XC)              :     -290.035982524052 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    1.3923e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7076e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7771e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.6198e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final003.orca.gbw) ****
             **** DENSITY final003.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final003.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final003.orca.gbw) ****
             **** DENSITY final003.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.181099      -521.9442 
   1   2.0000     -19.178630      -521.8771 
   2   2.0000     -19.167969      -521.5870 
   3   2.0000     -19.163295      -521.4598 
   4   2.0000     -19.160024      -521.3708 
   5   2.0000     -19.157609      -521.3051 
   6   2.0000     -19.155854      -521.2573 
   7   2.0000     -19.153498      -521.1932 
   8   2.0000     -19.146371      -520.9992 
   9   2.0000     -19.144972      -520.9612 
  10   2.0000     -19.144001      -520.9348 
  11   2.0000     -19.143261      -520.9146 
  12   2.0000     -19.142801      -520.9021 
  13   2.0000     -19.139210      -520.8044 
  14   2.0000     -19.135756      -520.7104 
  15   2.0000     -19.133295      -520.6434 
  16   2.0000     -19.131803      -520.6028 
  17   2.0000     -19.131359      -520.5908 
  18   2.0000     -19.130085      -520.5561 
  19   2.0000     -19.128594      -520.5155 
  20   2.0000     -19.125743      -520.4379 
  21   2.0000     -19.125373      -520.4279 
  22   2.0000     -19.124692      -520.4093 
  23   2.0000     -19.124662      -520.4085 
  24   2.0000     -19.123219      -520.3692 
  25   2.0000     -19.122504      -520.3498 
  26   2.0000     -19.121264      -520.3160 
  27   2.0000     -19.121239      -520.3154 
  28   2.0000     -19.119456      -520.2669 
  29   2.0000     -19.117131      -520.2036 
  30   2.0000     -19.111982      -520.0635 
  31   2.0000     -19.111644      -520.0543 
  32   2.0000     -19.107499      -519.9415 
  33   2.0000     -19.105037      -519.8745 
  34   2.0000     -19.099679      -519.7287 
  35   2.0000     -19.098153      -519.6872 
  36   2.0000     -10.226485      -278.2768 
  37   2.0000     -10.206579      -277.7351 
  38   2.0000     -10.182540      -277.0810 
  39   2.0000     -10.179643      -277.0022 
  40   2.0000      -1.061699       -28.8903 
  41   2.0000      -1.053221       -28.6596 
  42   2.0000      -1.050606       -28.5884 
  43   2.0000      -1.048308       -28.5259 
  44   2.0000      -1.047182       -28.4953 
  45   2.0000      -1.045952       -28.4618 
  46   2.0000      -1.044499       -28.4223 
  47   2.0000      -1.040229       -28.3061 
  48   2.0000      -1.036437       -28.2029 
  49   2.0000      -1.035103       -28.1666 
  50   2.0000      -1.032541       -28.0969 
  51   2.0000      -1.030618       -28.0446 
  52   2.0000      -1.029535       -28.0151 
  53   2.0000      -1.024248       -27.8712 
  54   2.0000      -1.023700       -27.8563 
  55   2.0000      -1.016714       -27.6662 
  56   2.0000      -1.015849       -27.6427 
  57   2.0000      -1.012339       -27.5471 
  58   2.0000      -1.010997       -27.5106 
  59   2.0000      -1.010153       -27.4877 
  60   2.0000      -1.007359       -27.4116 
  61   2.0000      -1.006751       -27.3951 
  62   2.0000      -1.006201       -27.3801 
  63   2.0000      -1.004393       -27.3309 
  64   2.0000      -1.004018       -27.3207 
  65   2.0000      -1.002873       -27.2896 
  66   2.0000      -1.002636       -27.2831 
  67   2.0000      -0.996683       -27.1211 
  68   2.0000      -0.996238       -27.1090 
  69   2.0000      -0.996038       -27.1036 
  70   2.0000      -0.992012       -26.9940 
  71   2.0000      -0.990657       -26.9571 
  72   2.0000      -0.985033       -26.8041 
  73   2.0000      -0.979170       -26.6446 
  74   2.0000      -0.968795       -26.3623 
  75   2.0000      -0.967223       -26.3195 
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 1404   0.0000       2.355840        64.1057 
 1405   0.0000       2.357907        64.1619 
 1406   0.0000       2.360933        64.2443 
 1407   0.0000       2.363294        64.3085 
 1408   0.0000       2.364278        64.3353 
 1409   0.0000       2.365684        64.3735 
 1410   0.0000       2.365972        64.3814 
 1411   0.0000       2.368658        64.4545 
 1412   0.0000       2.371048        64.5195 
 1413   0.0000       2.371949        64.5440 
 1414   0.0000       2.374415        64.6111 
 1415   0.0000       2.378334        64.7178 
 1416   0.0000       2.380166        64.7676 
 1417   0.0000       2.383093        64.8473 
 1418   0.0000       2.385129        64.9027 
 1419   0.0000       2.385927        64.9244 
 1420   0.0000       2.389401        65.0189 
 1421   0.0000       2.390564        65.0506 
 1422   0.0000       2.392058        65.0912 
 1423   0.0000       2.394081        65.1462 
 1424   0.0000       2.399960        65.3062 
 1425   0.0000       2.401210        65.3402 
 1426   0.0000       2.402909        65.3865 
 1427   0.0000       2.403103        65.3918 
 1428   0.0000       2.404469        65.4289 
 1429   0.0000       2.406103        65.4734 
 1430   0.0000       2.412635        65.6511 
 1431   0.0000       2.413723        65.6807 
 1432   0.0000       2.414859        65.7117 
 1433   0.0000       2.418731        65.8170 
 1434   0.0000       2.419481        65.8374 
 1435   0.0000       2.419906        65.8490 
 1436   0.0000       2.423600        65.9495 
 1437   0.0000       2.425272        65.9950 
 1438   0.0000       2.428824        66.0917 
 1439   0.0000       2.430149        66.1277 
 1440   0.0000       2.431943        66.1765 
 1441   0.0000       2.433925        66.2305 
 1442   0.0000       2.435941        66.2853 
 1443   0.0000       2.438777        66.3625 
 1444   0.0000       2.441786        66.4444 
 1445   0.0000       2.442254        66.4571 
 1446   0.0000       2.445578        66.5476 
 1447   0.0000       2.445897        66.5562 
 1448   0.0000       2.453288        66.7574 
 1449   0.0000       2.455807        66.8259 
 1450   0.0000       2.457638        66.8757 
 1451   0.0000       2.458960        66.9117 
 1452   0.0000       2.460493        66.9534 
 1453   0.0000       2.461305        66.9755 
 1454   0.0000       2.464476        67.0618 
 1455   0.0000       2.467281        67.1381 
 1456   0.0000       2.469507        67.1987 
 1457   0.0000       2.471854        67.2626 
 1458   0.0000       2.474927        67.3462 
 1459   0.0000       2.477567        67.4180 
 1460   0.0000       2.478028        67.4306 
 1461   0.0000       2.480994        67.5113 
 1462   0.0000       2.486252        67.6544 
 1463   0.0000       2.487228        67.6809 
 1464   0.0000       2.488690        67.7207 
 1465   0.0000       2.492369        67.8208 
 1466   0.0000       2.493147        67.8420 
 1467   0.0000       2.495020        67.8929 
 1468   0.0000       2.498723        67.9937 
 1469   0.0000       2.499909        68.0260 
 1470   0.0000       2.502356        68.0926 
 1471   0.0000       2.502957        68.1089 
 1472   0.0000       2.503544        68.1249 
 1473   0.0000       2.507071        68.2209 
 1474   0.0000       2.512253        68.3619 
 1475   0.0000       2.513316        68.3908 
 1476   0.0000       2.515518        68.4507 
 1477   0.0000       2.519112        68.5485 
 1478   0.0000       2.520967        68.5990 
 1479   0.0000       2.523620        68.6712 
 1480   0.0000       2.527808        68.7851 
 1481   0.0000       2.530330        68.8538 
 1482   0.0000       2.532050        68.9006 
 1483   0.0000       2.535663        68.9989 
 1484   0.0000       2.537621        69.0522 
 1485   0.0000       2.541900        69.1686 
 1486   0.0000       2.544438        69.2377 
 1487   0.0000       2.547329        69.3163 
 1488   0.0000       2.550011        69.3893 
 1489   0.0000       2.554000        69.4979 
 1490   0.0000       2.555100        69.5278 
 1491   0.0000       2.557864        69.6030 
 1492   0.0000       2.559081        69.6361 
 1493   0.0000       2.562737        69.7356 
 1494   0.0000       2.566528        69.8388 
 1495   0.0000       2.567845        69.8746 
 1496   0.0000       2.570851        69.9564 
 1497   0.0000       2.575864        70.0928 
 1498   0.0000       2.576886        70.1206 
 1499   0.0000       2.582058        70.2614 
 1500   0.0000       2.583731        70.3069 
 1501   0.0000       2.585656        70.3593 
 1502   0.0000       2.591638        70.5221 
 1503   0.0000       2.593905        70.5838 
 1504   0.0000       2.595520        70.6277 
 1505   0.0000       2.597116        70.6711 
 1506   0.0000       2.601725        70.7965 
 1507   0.0000       2.605701        70.9047 
 1508   0.0000       2.606833        70.9355 
 1509   0.0000       2.609439        71.0064 
 1510   0.0000       2.612779        71.0973 
 1511   0.0000       2.615672        71.1760 
 1512   0.0000       2.616033        71.1859 
 1513   0.0000       2.619246        71.2733 
 1514   0.0000       2.624111        71.4057 
 1515   0.0000       2.626058        71.4587 
 1516   0.0000       2.630612        71.5826 
 1517   0.0000       2.632263        71.6275 
 1518   0.0000       2.635881        71.7260 
 1519   0.0000       2.637646        71.7740 
 1520   0.0000       2.641494        71.8787 
 1521   0.0000       2.646979        72.0280 
 1522   0.0000       2.650099        72.1129 
 1523   0.0000       2.655914        72.2711 
 1524   0.0000       2.658112        72.3309 
 1525   0.0000       2.660690        72.4011 
 1526   0.0000       2.666030        72.5464 
 1527   0.0000       2.670279        72.6620 
 1528   0.0000       2.676997        72.8448 
 1529   0.0000       2.681969        72.9801 
 1530   0.0000       2.684428        73.0470 
 1531   0.0000       2.685680        73.0811 
 1532   0.0000       2.689950        73.1973 
 1533   0.0000       2.692083        73.2553 
 1534   0.0000       2.696013        73.3622 
 1535   0.0000       2.705354        73.6164 
 1536   0.0000       2.709016        73.7161 
 1537   0.0000       2.711828        73.7926 
 1538   0.0000       2.713812        73.8466 
 1539   0.0000       2.718517        73.9746 
 1540   0.0000       2.720823        74.0374 
 1541   0.0000       2.727825        74.2279 
 1542   0.0000       2.728007        74.2328 
 1543   0.0000       2.729993        74.2869 
 1544   0.0000       2.737268        74.4848 
 1545   0.0000       2.739020        74.5325 
 1546   0.0000       2.743214        74.6466 
 1547   0.0000       2.743473        74.6537 
 1548   0.0000       2.748196        74.7822 
 1549   0.0000       2.753516        74.9270 
 1550   0.0000       2.759382        75.0866 
 1551   0.0000       2.762434        75.1696 
 1552   0.0000       2.765055        75.2410 
 1553   0.0000       2.769237        75.3548 
 1554   0.0000       2.778660        75.6112 
 1555   0.0000       2.779158        75.6247 
 1556   0.0000       2.785169        75.7883 
 1557   0.0000       2.787098        75.8408 
 1558   0.0000       2.791079        75.9491 
 1559   0.0000       2.794564        76.0440 
 1560   0.0000       2.801400        76.2300 
 1561   0.0000       2.810483        76.4771 
 1562   0.0000       2.810931        76.4893 
 1563   0.0000       2.814783        76.5941 
 1564   0.0000       2.822265        76.7977 
 1565   0.0000       2.826840        76.9222 
 1566   0.0000       2.837578        77.2144 
 1567   0.0000       2.842342        77.3441 
 1568   0.0000       2.846600        77.4599 
 1569   0.0000       2.852217        77.6128 
 1570   0.0000       2.860192        77.8298 
 1571   0.0000       2.869139        78.0732 
 1572   0.0000       2.875353        78.2423 
 1573   0.0000       2.883708        78.4697 
 1574   0.0000       2.884056        78.4792 
 1575   0.0000       2.890875        78.6647 
 1576   0.0000       2.897576        78.8470 
 1577   0.0000       2.916321        79.3571 
 1578   0.0000       2.925494        79.6067 
 1579   0.0000       2.927003        79.6478 
 1580   0.0000       2.931245        79.7632 
 1581   0.0000       2.944811        80.1324 
 1582   0.0000       2.950830        80.2962 
 1583   0.0000       2.961949        80.5987 
 1584   0.0000       2.977662        81.0263 
 1585   0.0000       2.995561        81.5134 
 1586   0.0000       2.997797        81.5742 
 1587   0.0000       3.009822        81.9014 
 1588   0.0000       3.023500        82.2736 
 1589   0.0000       3.039409        82.7065 
 1590   0.0000       3.055041        83.1319 
 1591   0.0000       3.067700        83.4764 
 1592   0.0000       3.082366        83.8754 
 1593   0.0000       3.086702        83.9934 
 1594   0.0000       3.093318        84.1735 
 1595   0.0000       3.096533        84.2609 
 1596   0.0000       3.129939        85.1700 
 1597   0.0000       3.139445        85.4286 
 1598   0.0000       3.166033        86.1521 
 1599   0.0000       3.173692        86.3605 
 1600   0.0000       3.176443        86.4354 
 1601   0.0000       3.191104        86.8344 
 1602   0.0000       3.197200        87.0002 
 1603   0.0000       3.212200        87.4084 
 1604   0.0000       3.224984        87.7563 
 1605   0.0000       3.230599        87.9091 
 1606   0.0000       3.237831        88.1059 
 1607   0.0000       3.247473        88.3682 
 1608   0.0000       3.252706        88.5106 
 1609   0.0000       3.261133        88.7399 
 1610   0.0000       3.265755        88.8657 
 1611   0.0000       3.277042        89.1728 
 1612   0.0000       3.278874        89.2227 
 1613   0.0000       3.280877        89.2772 
 1614   0.0000       3.287111        89.4468 
 1615   0.0000       3.290524        89.5397 
 1616   0.0000       3.294789        89.6558 
 1617   0.0000       3.296948        89.7145 
 1618   0.0000       3.303321        89.8879 
 1619   0.0000       3.308096        90.0179 
 1620   0.0000       3.313020        90.1519 
 1621   0.0000       3.315065        90.2075 
 1622   0.0000       3.319966        90.3409 
 1623   0.0000       3.324923        90.4758 
 1624   0.0000       3.331068        90.6430 
 1625   0.0000       3.332028        90.6691 
 1626   0.0000       3.335085        90.7523 
 1627   0.0000       3.336994        90.8042 
 1628   0.0000       3.340305        90.8943 
 1629   0.0000       3.345543        91.0368 
 1630   0.0000       3.352610        91.2291 
 1631   0.0000       3.353726        91.2595 
 1632   0.0000       3.357601        91.3650 
 1633   0.0000       3.361194        91.4627 
 1634   0.0000       3.365729        91.5861 
 1635   0.0000       3.368527        91.6623 
 1636   0.0000       3.370151        91.7065 
 1637   0.0000       3.370744        91.7226 
 1638   0.0000       3.376895        91.8900 
 1639   0.0000       3.378897        91.9445 
 1640   0.0000       3.383568        92.0716 
 1641   0.0000       3.385247        92.1173 
 1642   0.0000       3.388735        92.2122 
 1643   0.0000       3.390140        92.2504 
 1644   0.0000       3.392532        92.3155 
 1645   0.0000       3.394240        92.3620 
 1646   0.0000       3.397973        92.4635 
 1647   0.0000       3.401212        92.5517 
 1648   0.0000       3.402781        92.5944 
 1649   0.0000       3.408077        92.7385 
 1650   0.0000       3.411225        92.8241 
 1651   0.0000       3.415351        92.9364 
 1652   0.0000       3.418830        93.0311 
 1653   0.0000       3.421397        93.1010 
 1654   0.0000       3.423567        93.1600 
 1655   0.0000       3.424739        93.1919 
 1656   0.0000       3.425003        93.1991 
 1657   0.0000       3.426322        93.2350 
 1658   0.0000       3.431826        93.3847 
 1659   0.0000       3.433529        93.4311 
 1660   0.0000       3.437446        93.5377 
 1661   0.0000       3.438422        93.5642 
 1662   0.0000       3.442041        93.6627 
 1663   0.0000       3.444595        93.7322 
 1664   0.0000       3.446660        93.7884 
 1665   0.0000       3.447216        93.8035 
 1666   0.0000       3.449240        93.8586 
 1667   0.0000       3.453542        93.9757 
 1668   0.0000       3.456465        94.0552 
 1669   0.0000       3.457606        94.0862 
 1670   0.0000       3.461181        94.1835 
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 1672   0.0000       3.466562        94.3300 
 1673   0.0000       3.468232        94.3754 
 1674   0.0000       3.471415        94.4620 
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 1676   0.0000       3.476485        94.6000 
 1677   0.0000       3.477891        94.6382 
 1678   0.0000       3.479635        94.6857 
 1679   0.0000       3.482476        94.7630 
 1680   0.0000       3.487305        94.8944 
 1681   0.0000       3.488260        94.9204 
 1682   0.0000       3.491673        95.0133 
 1683   0.0000       3.494679        95.0951 
 1684   0.0000       3.497599        95.1745 
 1685   0.0000       3.499064        95.2144 
 1686   0.0000       3.500055        95.2413 
 1687   0.0000       3.504999        95.3759 
 1688   0.0000       3.507165        95.4348 
 1689   0.0000       3.511763        95.5599 
 1690   0.0000       3.514369        95.6308 
 1691   0.0000       3.515565        95.6634 
 1692   0.0000       3.519675        95.7752 
 1693   0.0000       3.521096        95.8139 
 1694   0.0000       3.523809        95.8877 
 1695   0.0000       3.525444        95.9322 
 1696   0.0000       3.527578        95.9903 
 1697   0.0000       3.533101        96.1406 
 1698   0.0000       3.534307        96.1734 
 1699   0.0000       3.540141        96.3321 
 1700   0.0000       3.540373        96.3384 
 1701   0.0000       3.543208        96.4156 
 1702   0.0000       3.546315        96.5001 
 1703   0.0000       3.547859        96.5422 
 1704   0.0000       3.549641        96.5906 
 1705   0.0000       3.553849        96.7051 
 1706   0.0000       3.557093        96.7934 
 1707   0.0000       3.558078        96.8202 
 1708   0.0000       3.561315        96.9083 
 1709   0.0000       3.564614        96.9981 
 1710   0.0000       3.565199        97.0140 
 1711   0.0000       3.565872        97.0323 
 1712   0.0000       3.572182        97.2040 
 1713   0.0000       3.574155        97.2577 
 1714   0.0000       3.574863        97.2770 
 1715   0.0000       3.580267        97.4240 
 1716   0.0000       3.581172        97.4486 
 1717   0.0000       3.584353        97.5352 
 1718   0.0000       3.585435        97.5647 
 1719   0.0000       3.585773        97.5738 
 1720   0.0000       3.587508        97.6211 
 1721   0.0000       3.592179        97.7482 
 1722   0.0000       3.597524        97.8936 
 1723   0.0000       3.599356        97.9435 
 1724   0.0000       3.603830        98.0652 
 1725   0.0000       3.605067        98.0989 
 1726   0.0000       3.606499        98.1378 
 1727   0.0000       3.613100        98.3174 
 1728   0.0000       3.617319        98.4322 
 1729   0.0000       3.619124        98.4814 
 1730   0.0000       3.621992        98.5594 
 1731   0.0000       3.627057        98.6972 
 1732   0.0000       3.628952        98.7488 
 1733   0.0000       3.629831        98.7727 
 1734   0.0000       3.630796        98.7990 
 1735   0.0000       3.637705        98.9870 
 1736   0.0000       3.638634        99.0123 
 1737   0.0000       3.640178        99.0543 
 1738   0.0000       3.647601        99.2563 
 1739   0.0000       3.648968        99.2935 
 1740   0.0000       3.651395        99.3595 
 1741   0.0000       3.653279        99.4108 
 1742   0.0000       3.655226        99.4638 
 1743   0.0000       3.658594        99.5554 
 1744   0.0000       3.662012        99.6484 
 1745   0.0000       3.665164        99.7342 
 1746   0.0000       3.669196        99.8439 
 1747   0.0000       3.672017        99.9207 
 1748   0.0000       3.677205       100.0618 
 1749   0.0000       3.678704       100.1026 
 1750   0.0000       3.684197       100.2521 
 1751   0.0000       3.685310       100.2824 
 1752   0.0000       3.688272       100.3630 
 1753   0.0000       3.689622       100.3997 
 1754   0.0000       3.691313       100.4457 
 1755   0.0000       3.693853       100.5148 
 1756   0.0000       3.696077       100.5754 
 1757   0.0000       3.697352       100.6101 
 1758   0.0000       3.701953       100.7353 
 1759   0.0000       3.709662       100.9450 
 1760   0.0000       3.711434       100.9933 
 1761   0.0000       3.714060       101.0647 
 1762   0.0000       3.715729       101.1101 
 1763   0.0000       3.716646       101.1351 
 1764   0.0000       3.719614       101.2158 
 1765   0.0000       3.724159       101.3395 
 1766   0.0000       3.725992       101.3894 
 1767   0.0000       3.727017       101.4173 
 1768   0.0000       3.729515       101.4853 
 1769   0.0000       3.732907       101.5776 
 1770   0.0000       3.737064       101.6907 
 1771   0.0000       3.740849       101.7937 
 1772   0.0000       3.744753       101.8999 
 1773   0.0000       3.747076       101.9631 
 1774   0.0000       3.747535       101.9756 
 1775   0.0000       3.750704       102.0618 
 1776   0.0000       3.752388       102.1077 
 1777   0.0000       3.753690       102.1431 
 1778   0.0000       3.756550       102.2209 
 1779   0.0000       3.760187       102.3199 
 1780   0.0000       3.762304       102.3775 
 1781   0.0000       3.766456       102.4905 
 1782   0.0000       3.767947       102.5311 
 1783   0.0000       3.771622       102.6311 
 1784   0.0000       3.773732       102.6885 
 1785   0.0000       3.776437       102.7621 
 1786   0.0000       3.777351       102.7869 
 1787   0.0000       3.782496       102.9269 
 1788   0.0000       3.786537       103.0369 
 1789   0.0000       3.788288       103.0846 
 1790   0.0000       3.789522       103.1181 
 1791   0.0000       3.792605       103.2020 
 1792   0.0000       3.795401       103.2781 
 1793   0.0000       3.796762       103.3151 
 1794   0.0000       3.796846       103.3174 
 1795   0.0000       3.800495       103.4167 
 1796   0.0000       3.800836       103.4260 
 1797   0.0000       3.803813       103.5070 
 1798   0.0000       3.809653       103.6659 
 1799   0.0000       3.809802       103.6700 
 1800   0.0000       3.815192       103.8166 
 1801   0.0000       3.816868       103.8623 
 1802   0.0000       3.817883       103.8899 
 1803   0.0000       3.821691       103.9935 
 1804   0.0000       3.823597       104.0454 
 1805   0.0000       3.825883       104.1076 
 1806   0.0000       3.828952       104.1911 
 1807   0.0000       3.830865       104.2431 
 1808   0.0000       3.834311       104.3369 
 1809   0.0000       3.835842       104.3786 
 1810   0.0000       3.839306       104.4728 
 1811   0.0000       3.843919       104.5984 
 1812   0.0000       3.846401       104.6659 
 1813   0.0000       3.848765       104.7302 
 1814   0.0000       3.851728       104.8108 
 1815   0.0000       3.854618       104.8895 
 1816   0.0000       3.857379       104.9646 
 1817   0.0000       3.859307       105.0171 
 1818   0.0000       3.862095       105.0930 
 1819   0.0000       3.864020       105.1453 
 1820   0.0000       3.865504       105.1857 
 1821   0.0000       3.871371       105.3454 
 1822   0.0000       3.872150       105.3666 
 1823   0.0000       3.874131       105.4205 
 1824   0.0000       3.875328       105.4530 
 1825   0.0000       3.878006       105.5259 
 1826   0.0000       3.881044       105.6086 
 1827   0.0000       3.881774       105.6285 
 1828   0.0000       3.883725       105.6815 
 1829   0.0000       3.884258       105.6960 
 1830   0.0000       3.888556       105.8130 
 1831   0.0000       3.891307       105.8879 
 1832   0.0000       3.892992       105.9337 
 1833   0.0000       3.896311       106.0240 
 1834   0.0000       3.897339       106.0520 
 1835   0.0000       3.897583       106.0586 
 1836   0.0000       3.900149       106.1285 
 1837   0.0000       3.901860       106.1750 
 1838   0.0000       3.903614       106.2227 
 1839   0.0000       3.907641       106.3323 
 1840   0.0000       3.909442       106.3813 
 1841   0.0000       3.910326       106.4054 
 1842   0.0000       3.911748       106.4441 
 1843   0.0000       3.913562       106.4934 
 1844   0.0000       3.916372       106.5699 
 1845   0.0000       3.917076       106.5891 
 1846   0.0000       3.920181       106.6735 
 1847   0.0000       3.920801       106.6904 
 1848   0.0000       3.924457       106.7899 
 1849   0.0000       3.927077       106.8612 
 1850   0.0000       3.928210       106.8920 
 1851   0.0000       3.929678       106.9320 
 1852   0.0000       3.932691       107.0140 
 1853   0.0000       3.934249       107.0564 
 1854   0.0000       3.936734       107.1240 
 1855   0.0000       3.937949       107.1570 
 1856   0.0000       3.940171       107.2175 
 1857   0.0000       3.941209       107.2457 
 1858   0.0000       3.944865       107.3452 
 1859   0.0000       3.947300       107.4115 
 1860   0.0000       3.949316       107.4664 
 1861   0.0000       3.950070       107.4869 
 1862   0.0000       3.952606       107.5559 
 1863   0.0000       3.953986       107.5934 
 1864   0.0000       3.956531       107.6627 
 1865   0.0000       3.957142       107.6793 
 1866   0.0000       3.960800       107.7788 
 1867   0.0000       3.963025       107.8394 
 1868   0.0000       3.964666       107.8840 
 1869   0.0000       3.966460       107.9329 
 1870   0.0000       3.969558       108.0172 
 1871   0.0000       3.972390       108.0942 
 1872   0.0000       3.973816       108.1330 
 1873   0.0000       3.976462       108.2050 
 1874   0.0000       3.979283       108.2818 
 1875   0.0000       3.982150       108.3598 
 1876   0.0000       3.982592       108.3718 
 1877   0.0000       3.986179       108.4694 
 1878   0.0000       3.988590       108.5351 
 1879   0.0000       3.989318       108.5549 
 1880   0.0000       3.990725       108.5932 
 1881   0.0000       3.992402       108.6388 
 1882   0.0000       3.993761       108.6758 
 1883   0.0000       3.993976       108.6816 
 1884   0.0000       3.995986       108.7363 
 1885   0.0000       3.999983       108.8451 
 1886   0.0000       4.002097       108.9026 
 1887   0.0000       4.004313       108.9629 
 1888   0.0000       4.006255       109.0157 
 1889   0.0000       4.008317       109.0718 
 1890   0.0000       4.008485       109.0764 
 1891   0.0000       4.011554       109.1599 
 1892   0.0000       4.014403       109.2375 
 1893   0.0000       4.020642       109.4072 
 1894   0.0000       4.022119       109.4474 
 1895   0.0000       4.023203       109.4769 
 1896   0.0000       4.025317       109.5344 
 1897   0.0000       4.025821       109.5482 
 1898   0.0000       4.027531       109.5947 
 1899   0.0000       4.028445       109.6196 
 1900   0.0000       4.031594       109.7053 
 1901   0.0000       4.034083       109.7730 
 1902   0.0000       4.036955       109.8511 
 1903   0.0000       4.040949       109.9598 
 1904   0.0000       4.041872       109.9849 
 1905   0.0000       4.043721       110.0352 
 1906   0.0000       4.046935       110.1227 
 1907   0.0000       4.048549       110.1666 
 1908   0.0000       4.050201       110.2116 
 1909   0.0000       4.051322       110.2421 
 1910   0.0000       4.053090       110.2902 
 1911   0.0000       4.053297       110.2958 
 1912   0.0000       4.053871       110.3114 
 1913   0.0000       4.055619       110.3590 
 1914   0.0000       4.057000       110.3966 
 1915   0.0000       4.059084       110.4533 
 1916   0.0000       4.059769       110.4719 
 1917   0.0000       4.064132       110.5906 
 1918   0.0000       4.064435       110.5989 
 1919   0.0000       4.066910       110.6663 
 1920   0.0000       4.068967       110.7222 
 1921   0.0000       4.071892       110.8018 
 1922   0.0000       4.074475       110.8721 
 1923   0.0000       4.076797       110.9353 
 1924   0.0000       4.078642       110.9855 
 1925   0.0000       4.079546       111.0101 
 1926   0.0000       4.081288       111.0575 
 1927   0.0000       4.084216       111.1372 
 1928   0.0000       4.086413       111.1970 
 1929   0.0000       4.087030       111.2137 
 1930   0.0000       4.091533       111.3363 
 1931   0.0000       4.092452       111.3613 
 1932   0.0000       4.094766       111.4242 
 1933   0.0000       4.096336       111.4670 
 1934   0.0000       4.096711       111.4772 
 1935   0.0000       4.099688       111.5582 
 1936   0.0000       4.102737       111.6411 
 1937   0.0000       4.104828       111.6980 
 1938   0.0000       4.106991       111.7569 
 1939   0.0000       4.108931       111.8097 
 1940   0.0000       4.109863       111.8351 
 1941   0.0000       4.110948       111.8646 
 1942   0.0000       4.112885       111.9173 
 1943   0.0000       4.115001       111.9749 
 1944   0.0000       4.115438       111.9868 
 1945   0.0000       4.117661       112.0472 
 1946   0.0000       4.122589       112.1813 
 1947   0.0000       4.125936       112.2724 
 1948   0.0000       4.126736       112.2942 
 1949   0.0000       4.130842       112.4059 
 1950   0.0000       4.133821       112.4870 
 1951   0.0000       4.134180       112.4968 
 1952   0.0000       4.136739       112.5664 
 1953   0.0000       4.139324       112.6367 
 1954   0.0000       4.140842       112.6781 
 1955   0.0000       4.142361       112.7194 
 1956   0.0000       4.145950       112.8170 
 1957   0.0000       4.148079       112.8750 
 1958   0.0000       4.150621       112.9441 
 1959   0.0000       4.151706       112.9737 
 1960   0.0000       4.153762       113.0296 
 1961   0.0000       4.156790       113.1120 
 1962   0.0000       4.158024       113.1456 
 1963   0.0000       4.159758       113.1928 
 1964   0.0000       4.160960       113.2255 
 1965   0.0000       4.163330       113.2900 
 1966   0.0000       4.164373       113.3184 
 1967   0.0000       4.168550       113.4320 
 1968   0.0000       4.171377       113.5089 
 1969   0.0000       4.174118       113.5835 
 1970   0.0000       4.175278       113.6151 
 1971   0.0000       4.177445       113.6741 
 1972   0.0000       4.180209       113.7493 
 1973   0.0000       4.180477       113.7566 
 1974   0.0000       4.182863       113.8215 
 1975   0.0000       4.186041       113.9080 
 1976   0.0000       4.187865       113.9576 
 1977   0.0000       4.188971       113.9877 
 1978   0.0000       4.192363       114.0800 
 1979   0.0000       4.194554       114.1396 
 1980   0.0000       4.195787       114.1732 
 1981   0.0000       4.198494       114.2468 
 1982   0.0000       4.200817       114.3100 
 1983   0.0000       4.202392       114.3529 
 1984   0.0000       4.203719       114.3890 
 1985   0.0000       4.206808       114.4731 
 1986   0.0000       4.208196       114.5108 
 1987   0.0000       4.210201       114.5654 
 1988   0.0000       4.210944       114.5856 
 1989   0.0000       4.211654       114.6049 
 1990   0.0000       4.213537       114.6562 
 1991   0.0000       4.217988       114.7773 
 1992   0.0000       4.218096       114.7802 
 1993   0.0000       4.220703       114.8512 
 1994   0.0000       4.223256       114.9206 
 1995   0.0000       4.223553       114.9287 
 1996   0.0000       4.227247       115.0292 
 1997   0.0000       4.231581       115.1472 
 1998   0.0000       4.235496       115.2537 
 1999   0.0000       4.236044       115.2686 
 2000   0.0000       4.239525       115.3633 
 2001   0.0000       4.241667       115.4216 
 2002   0.0000       4.243304       115.4662 
 2003   0.0000       4.246919       115.5645 
 2004   0.0000       4.249249       115.6279 
 2005   0.0000       4.249806       115.6431 
 2006   0.0000       4.251306       115.6839 
 2007   0.0000       4.253498       115.7436 
 2008   0.0000       4.258073       115.8681 
 2009   0.0000       4.259811       115.9153 
 2010   0.0000       4.263344       116.0115 
 2011   0.0000       4.264500       116.0430 
 2012   0.0000       4.268625       116.1552 
 2013   0.0000       4.270087       116.1950 
 2014   0.0000       4.272846       116.2700 
 2015   0.0000       4.275816       116.3509 
 2016   0.0000       4.278728       116.4301 
 2017   0.0000       4.284130       116.5771 
 2018   0.0000       4.285085       116.6031 
 2019   0.0000       4.288008       116.6826 
 2020   0.0000       4.290135       116.7405 
 2021   0.0000       4.291579       116.7798 
 2022   0.0000       4.294576       116.8614 
 2023   0.0000       4.296188       116.9052 
 2024   0.0000       4.303439       117.1025 
 2025   0.0000       4.305040       117.1461 
 2026   0.0000       4.307943       117.2251 
 2027   0.0000       4.309611       117.2705 
 2028   0.0000       4.310885       117.3051 
 2029   0.0000       4.316147       117.4483 
 2030   0.0000       4.317362       117.4814 
 2031   0.0000       4.320056       117.5547 
 2032   0.0000       4.322934       117.6330 
 2033   0.0000       4.326198       117.7218 
 2034   0.0000       4.328312       117.7794 
 2035   0.0000       4.333562       117.9222 
 2036   0.0000       4.334838       117.9569 
 2037   0.0000       4.338361       118.0528 
 2038   0.0000       4.339353       118.0798 
 2039   0.0000       4.341540       118.1393 
 2040   0.0000       4.344320       118.2149 
 2041   0.0000       4.345819       118.2557 
 2042   0.0000       4.349816       118.3645 
 2043   0.0000       4.351213       118.4025 
 2044   0.0000       4.354382       118.4888 
 2045   0.0000       4.360071       118.6436 
 2046   0.0000       4.361757       118.6894 
 2047   0.0000       4.364199       118.7559 
 2048   0.0000       4.367836       118.8549 
 2049   0.0000       4.368874       118.8831 
 2050   0.0000       4.371845       118.9640 
 2051   0.0000       4.374683       119.0412 
 2052   0.0000       4.380839       119.2087 
 2053   0.0000       4.382873       119.2640 
 2054   0.0000       4.387631       119.3935 
 2055   0.0000       4.390831       119.4806 
 2056   0.0000       4.394744       119.5871 
 2057   0.0000       4.397705       119.6676 
 2058   0.0000       4.399971       119.7293 
 2059   0.0000       4.402510       119.7984 
 2060   0.0000       4.407506       119.9343 
 2061   0.0000       4.411500       120.0430 
 2062   0.0000       4.412165       120.0611 
 2063   0.0000       4.413594       120.1000 
 2064   0.0000       4.418571       120.2354 
 2065   0.0000       4.420086       120.2767 
 2066   0.0000       4.423839       120.3788 
 2067   0.0000       4.427928       120.4901 
 2068   0.0000       4.430326       120.5553 
 2069   0.0000       4.435708       120.7018 
 2070   0.0000       4.438381       120.7745 
 2071   0.0000       4.441940       120.8713 
 2072   0.0000       4.442860       120.8964 
 2073   0.0000       4.445605       120.9711 
 2074   0.0000       4.447343       121.0184 
 2075   0.0000       4.454087       121.2019 
 2076   0.0000       4.459253       121.3424 
 2077   0.0000       4.460243       121.3694 
 2078   0.0000       4.465451       121.5111 
 2079   0.0000       4.468159       121.5848 
 2080   0.0000       4.470870       121.6586 
 2081   0.0000       4.473534       121.7310 
 2082   0.0000       4.480684       121.9256 
 2083   0.0000       4.485248       122.0498 
 2084   0.0000       4.490469       122.1919 
 2085   0.0000       4.491804       122.2282 
 2086   0.0000       4.494016       122.2884 
 2087   0.0000       4.500849       122.4743 
 2088   0.0000       4.505778       122.6085 
 2089   0.0000       4.507974       122.6682 
 2090   0.0000       4.511925       122.7757 
 2091   0.0000       4.517611       122.9305 
 2092   0.0000       4.523716       123.0966 
 2093   0.0000       4.527974       123.2124 
 2094   0.0000       4.531498       123.3083 
 2095   0.0000       4.534061       123.3781 
 2096   0.0000       4.538655       123.5031 
 2097   0.0000       4.540728       123.5595 
 2098   0.0000       4.543050       123.6227 
 2099   0.0000       4.545930       123.7011 
 2100   0.0000       4.550067       123.8136 
 2101   0.0000       4.555840       123.9707 
 2102   0.0000       4.558974       124.0560 
 2103   0.0000       4.561048       124.1124 
 2104   0.0000       4.571785       124.4046 
 2105   0.0000       4.573285       124.4454 
 2106   0.0000       4.573806       124.4596 
 2107   0.0000       4.578139       124.5775 
 2108   0.0000       4.592087       124.9571 
 2109   0.0000       4.599197       125.1505 
 2110   0.0000       4.604430       125.2929 
 2111   0.0000       4.610606       125.4610 
 2112   0.0000       4.617177       125.6398 
 2113   0.0000       4.621719       125.7634 
 2114   0.0000       4.628236       125.9407 
 2115   0.0000       4.636997       126.1791 
 2116   0.0000       4.639668       126.2518 
 2117   0.0000       4.645376       126.4071 
 2118   0.0000       4.648524       126.4928 
 2119   0.0000       4.651863       126.5836 
 2120   0.0000       4.654247       126.6485 
 2121   0.0000       4.658350       126.7602 
 2122   0.0000       4.663285       126.8944 
 2123   0.0000       4.665043       126.9423 
 2124   0.0000       4.668020       127.0233 
 2125   0.0000       4.671720       127.1240 
 2126   0.0000       4.676777       127.2616 
 2127   0.0000       4.680662       127.3673 
 2128   0.0000       4.681931       127.4018 
 2129   0.0000       4.682961       127.4298 
 2130   0.0000       4.686967       127.5389 
 2131   0.0000       4.688481       127.5801 
 2132   0.0000       4.691404       127.6596 
 2133   0.0000       4.693119       127.7063 
 2134   0.0000       4.696244       127.7913 
 2135   0.0000       4.699239       127.8728 
 2136   0.0000       4.703497       127.9886 
 2137   0.0000       4.705380       128.0399 
 2138   0.0000       4.714595       128.2907 
 2139   0.0000       4.718081       128.3855 
 2140   0.0000       4.719635       128.4278 
 2141   0.0000       4.721664       128.4830 
 2142   0.0000       4.726884       128.6251 
 2143   0.0000       4.728379       128.6657 
 2144   0.0000       4.732340       128.7735 
 2145   0.0000       4.734385       128.8292 
 2146   0.0000       4.737938       128.9259 
 2147   0.0000       4.740365       128.9919 
 2148   0.0000       4.743474       129.0765 
 2149   0.0000       4.743995       129.0907 
 2150   0.0000       4.748550       129.2146 
 2151   0.0000       4.749500       129.2405 
 2152   0.0000       4.754458       129.3754 
 2153   0.0000       4.759805       129.5209 
 2154   0.0000       4.760311       129.5346 
 2155   0.0000       4.762964       129.6068 
 2156   0.0000       4.763448       129.6200 
 2157   0.0000       4.765073       129.6642 
 2158   0.0000       4.768898       129.7683 
 2159   0.0000       4.771703       129.8446 
 2160   0.0000       4.777890       130.0130 
 2161   0.0000       4.781330       130.1066 
 2162   0.0000       4.784783       130.2006 
 2163   0.0000       4.788942       130.3137 
 2164   0.0000       4.789154       130.3195 
 2165   0.0000       4.792181       130.4019 
 2166   0.0000       4.793678       130.4426 
 2167   0.0000       4.798896       130.5846 
 2168   0.0000       4.802720       130.6887 
 2169   0.0000       4.804980       130.7501 
 2170   0.0000       4.805014       130.7511 
 2171   0.0000       4.806267       130.7852 
 2172   0.0000       4.808251       130.8392 
 2173   0.0000       4.810447       130.8989 
 2174   0.0000       4.813174       130.9731 
 2175   0.0000       4.817418       131.0886 
 2176   0.0000       4.817771       131.0982 
 2177   0.0000       4.817998       131.1044 
 2178   0.0000       4.821435       131.1979 
 2179   0.0000       4.826107       131.3251 
 2180   0.0000       4.827954       131.3753 
 2181   0.0000       4.831713       131.4776 
 2182   0.0000       4.833937       131.5381 
 2183   0.0000       4.834558       131.5550 
 2184   0.0000       4.834977       131.5664 
 2185   0.0000       4.838343       131.6580 
 2186   0.0000       4.842091       131.7600 
 2187   0.0000       4.845916       131.8641 
 2188   0.0000       4.847557       131.9087 
 2189   0.0000       4.848570       131.9363 
 2190   0.0000       4.850955       132.0012 
 2191   0.0000       4.852097       132.0323 
 2192   0.0000       4.853447       132.0690 
 2193   0.0000       4.854992       132.1110 
 2194   0.0000       4.858534       132.2074 
 2195   0.0000       4.861151       132.2786 
 2196   0.0000       4.863104       132.3318 
 2197   0.0000       4.864309       132.3646 
 2198   0.0000       4.868413       132.4762 
 2199   0.0000       4.874513       132.6422 
 2200   0.0000       4.877679       132.7284 
 2201   0.0000       4.880483       132.8047 
 2202   0.0000       4.881286       132.8266 
 2203   0.0000       4.884788       132.9218 
 2204   0.0000       4.886335       132.9639 
 2205   0.0000       4.889052       133.0379 
 2206   0.0000       4.890484       133.0768 
 2207   0.0000       4.893648       133.1629 
 2208   0.0000       4.896436       133.2388 
 2209   0.0000       4.899282       133.3162 
 2210   0.0000       4.900034       133.3367 
 2211   0.0000       4.902721       133.4098 
 2212   0.0000       4.903431       133.4292 
 2213   0.0000       4.908059       133.5551 
 2214   0.0000       4.909994       133.6077 
 2215   0.0000       4.912262       133.6694 
 2216   0.0000       4.915576       133.7596 
 2217   0.0000       4.917931       133.8237 
 2218   0.0000       4.919608       133.8693 
 2219   0.0000       4.922169       133.9390 
 2220   0.0000       4.925019       134.0166 
 2221   0.0000       4.926076       134.0453 
 2222   0.0000       4.928458       134.1102 
 2223   0.0000       4.930890       134.1763 
 2224   0.0000       4.931577       134.1950 
 2225   0.0000       4.933797       134.2554 
 2226   0.0000       4.935655       134.3060 
 2227   0.0000       4.940679       134.4427 
 2228   0.0000       4.941502       134.4651 
 2229   0.0000       4.947147       134.6187 
 2230   0.0000       4.952061       134.7524 
 2231   0.0000       4.955765       134.8532 
 2232   0.0000       4.959263       134.9484 
 2233   0.0000       4.962521       135.0371 
 2234   0.0000       4.964638       135.0947 
 2235   0.0000       4.968070       135.1881 
 2236   0.0000       4.975606       135.3931 
 2237   0.0000       4.977985       135.4579 
 2238   0.0000       4.980691       135.5315 
 2239   0.0000       4.987064       135.7049 
 2240   0.0000       4.988179       135.7353 
 2241   0.0000       4.988684       135.7490 
 2242   0.0000       4.991928       135.8373 
 2243   0.0000       4.996474       135.9610 
 2244   0.0000       4.999296       136.0378 
 2245   0.0000       5.002712       136.1307 
 2246   0.0000       5.005119       136.1962 
 2247   0.0000       5.007572       136.2630 
 2248   0.0000       5.010190       136.3342 
 2249   0.0000       5.014654       136.4557 
 2250   0.0000       5.019683       136.5925 
 2251   0.0000       5.020617       136.6179 
 2252   0.0000       5.022034       136.6565 
 2253   0.0000       5.025219       136.7432 
 2254   0.0000       5.028353       136.8284 
 2255   0.0000       5.031565       136.9159 
 2256   0.0000       5.034425       136.9937 
 2257   0.0000       5.037215       137.0696 
 2258   0.0000       5.040883       137.1694 
 2259   0.0000       5.046016       137.3091 
 2260   0.0000       5.047587       137.3518 
 2261   0.0000       5.050726       137.4372 
 2262   0.0000       5.055299       137.5617 
 2263   0.0000       5.060684       137.7082 
 2264   0.0000       5.063066       137.7730 
 2265   0.0000       5.065800       137.8474 
 2266   0.0000       5.066593       137.8690 
 2267   0.0000       5.070135       137.9654 
 2268   0.0000       5.071814       138.0111 
 2269   0.0000       5.074938       138.0961 
 2270   0.0000       5.077700       138.1713 
 2271   0.0000       5.079058       138.2082 
 2272   0.0000       5.083652       138.3332 
 2273   0.0000       5.085646       138.3875 
 2274   0.0000       5.090085       138.5083 
 2275   0.0000       5.093136       138.5913 
 2276   0.0000       5.095130       138.6455 
 2277   0.0000       5.103160       138.8641 
 2278   0.0000       5.108140       138.9995 
 2279   0.0000       5.111443       139.0894 
 2280   0.0000       5.115074       139.1882 
 2281   0.0000       5.117763       139.2614 
 2282   0.0000       5.122447       139.3889 
 2283   0.0000       5.127590       139.5288 
 2284   0.0000       5.133373       139.6862 
 2285   0.0000       5.137313       139.7934 
 2286   0.0000       5.138024       139.8127 
 2287   0.0000       5.142483       139.9341 
 2288   0.0000       5.146531       140.0442 
 2289   0.0000       5.153551       140.2352 
 2290   0.0000       5.157890       140.3533 
 2291   0.0000       5.162152       140.4693 
 2292   0.0000       5.167138       140.6050 
 2293   0.0000       5.168944       140.6541 
 2294   0.0000       5.172212       140.7431 
 2295   0.0000       5.180998       140.9821 
 2296   0.0000       5.184651       141.0815 
 2297   0.0000       5.187776       141.1666 
 2298   0.0000       5.188789       141.1941 
 2299   0.0000       5.195417       141.3745 
 2300   0.0000       5.198608       141.4613 
 2301   0.0000       5.204188       141.6132 
 2302   0.0000       5.213072       141.8549 
 2303   0.0000       5.224311       142.1607 
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 2307   0.0000       5.237546       142.5209 
 2308   0.0000       5.241765       142.6357 
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 2311   0.0000       5.257817       143.0725 
 2312   0.0000       5.258791       143.0990 
 2313   0.0000       5.272298       143.4665 
 2314   0.0000       5.276977       143.5939 
 2315   0.0000       5.284076       143.7870 
 2316   0.0000       5.290664       143.9663 
 2317   0.0000       5.293573       144.0454 
 2318   0.0000       5.295434       144.0961 
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 2320   0.0000       5.305176       144.3612 
 2321   0.0000       5.310969       144.5188 
 2322   0.0000       5.312214       144.5527 
 2323   0.0000       5.322176       144.8238 
 2324   0.0000       5.327300       144.9632 
 2325   0.0000       5.331258       145.0709 
 2326   0.0000       5.335604       145.1892 
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 2330   0.0000       5.357765       145.7922 
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 2340   0.0000       5.407924       147.1571 
 2341   0.0000       5.408909       147.1839 
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 2344   0.0000       5.432476       147.8252 
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 2348   0.0000       5.455051       148.4395 
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 2386   0.0000       5.776111       157.1760 
 2387   0.0000       5.793859       157.6589 
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 2391   0.0000       5.830901       158.6669 
 2392   0.0000       5.833966       158.7503 
 2393   0.0000       5.837258       158.8399 
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 2400   0.0000       5.891256       160.3092 
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 2405   0.0000       5.931058       161.3923 
 2406   0.0000       5.934417       161.4837 
 2407   0.0000       5.947582       161.8419 
 2408   0.0000       5.956030       162.0718 
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 2417   0.0000       6.001785       163.3169 
 2418   0.0000       6.004906       163.4018 
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 2422   0.0000       6.022820       163.8893 
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 2456   0.0000       6.153919       167.4567 
 2457   0.0000       6.162586       167.6925 
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 2459   0.0000       6.167905       167.8372 
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 2719   0.0000       6.981125       189.9661 
 2720   0.0000       6.982180       189.9948 
 2721   0.0000       6.991406       190.2458 
 2722   0.0000       6.993830       190.3118 
 2723   0.0000       7.001946       190.5326 
 2724   0.0000       7.002712       190.5535 
 2725   0.0000       7.006005       190.6431 
 2726   0.0000       7.007985       190.6970 
 2727   0.0000       7.012001       190.8063 
 2728   0.0000       7.015172       190.8925 
 2729   0.0000       7.021616       191.0679 
 2730   0.0000       7.024474       191.1457 
 2731   0.0000       7.027101       191.2171 
 2732   0.0000       7.030794       191.3176 
 2733   0.0000       7.036812       191.4814 
 2734   0.0000       7.040953       191.5941 
 2735   0.0000       7.047306       191.7670 
 2736   0.0000       7.051254       191.8744 
 2737   0.0000       7.054803       191.9710 
 2738   0.0000       7.065822       192.2708 
 2739   0.0000       7.070639       192.4019 
 2740   0.0000       7.074072       192.4953 
 2741   0.0000       7.080984       192.6834 
 2742   0.0000       7.088139       192.8781 
 2743   0.0000       7.089393       192.9122 
 2744   0.0000       7.093575       193.0260 
 2745   0.0000       7.100657       193.2187 
 2746   0.0000       7.106273       193.3715 
 2747   0.0000       7.110116       193.4761 
 2748   0.0000       7.116900       193.6607 
 2749   0.0000       7.127185       193.9406 
 2750   0.0000       7.128462       193.9753 
 2751   0.0000       7.140233       194.2956 
 2752   0.0000       7.143880       194.3949 
 2753   0.0000       7.153214       194.6488 
 2754   0.0000       7.157388       194.7624 
 2755   0.0000       7.158429       194.7907 
 2756   0.0000       7.161019       194.8612 
 2757   0.0000       7.162097       194.8906 
 2758   0.0000       7.169210       195.0841 
 2759   0.0000       7.170524       195.1199 
 2760   0.0000       7.179453       195.3628 
 2761   0.0000       7.183287       195.4672 
 2762   0.0000       7.189081       195.6248 
 2763   0.0000       7.195559       195.8011 
 2764   0.0000       7.205709       196.0773 
 2765   0.0000       7.216733       196.3773 
 2766   0.0000       7.220591       196.4823 
 2767   0.0000       7.230159       196.7426 
 2768   0.0000       7.247773       197.2219 
 2769   0.0000       7.267157       197.7494 
 2770   0.0000       7.272004       197.8813 
 2771   0.0000       7.274078       197.9377 
 2772   0.0000       7.281926       198.1513 
 2773   0.0000       7.282078       198.1554 
 2774   0.0000       7.286916       198.2871 
 2775   0.0000       7.288415       198.3279 
 2776   0.0000       7.291761       198.4189 
 2777   0.0000       7.296697       198.5532 
 2778   0.0000       7.296844       198.5572 
 2779   0.0000       7.302603       198.7139 
 2780   0.0000       7.311059       198.9440 
 2781   0.0000       7.315905       199.0759 
 2782   0.0000       7.318066       199.1347 
 2783   0.0000       7.321639       199.2319 
 2784   0.0000       7.324012       199.2965 
 2785   0.0000       7.324914       199.3210 
 2786   0.0000       7.336762       199.6435 
 2787   0.0000       7.341608       199.7753 
 2788   0.0000       7.341900       199.7833 
 2789   0.0000       7.349349       199.9860 
 2790   0.0000       7.350203       200.0092 
 2791   0.0000       7.351599       200.0472 
 2792   0.0000       7.357020       200.1947 
 2793   0.0000       7.361637       200.3203 
 2794   0.0000       7.372854       200.6256 
 2795   0.0000       7.373095       200.6321 
 2796   0.0000       7.377711       200.7577 
 2797   0.0000       7.379415       200.8041 
 2798   0.0000       7.380059       200.8216 
 2799   0.0000       7.384447       200.9410 
 2800   0.0000       7.390973       201.1186 
 2801   0.0000       7.392738       201.1666 
 2802   0.0000       7.394859       201.2243 
 2803   0.0000       7.398224       201.3159 
 2804   0.0000       7.405354       201.5099 
 2805   0.0000       7.409969       201.6355 
 2806   0.0000       7.414311       201.7537 
 2807   0.0000       7.417749       201.8472 
 2808   0.0000       7.421220       201.9417 
 2809   0.0000       7.423334       201.9992 
 2810   0.0000       7.427911       202.1237 
 2811   0.0000       7.434425       202.3010 
 2812   0.0000       7.434652       202.3072 
 2813   0.0000       7.441038       202.4809 
 2814   0.0000       7.442123       202.5105 
 2815   0.0000       7.450013       202.7252 
 2816   0.0000       7.454820       202.8560 
 2817   0.0000       7.456598       202.9043 
 2818   0.0000       7.461247       203.0309 
 2819   0.0000       7.466494       203.1736 
 2820   0.0000       7.467850       203.2105 
 2821   0.0000       7.474164       203.3823 
 2822   0.0000       7.478561       203.5020 
 2823   0.0000       7.480292       203.5491 
 2824   0.0000       7.486208       203.7101 
 2825   0.0000       7.491463       203.8531 
 2826   0.0000       7.494564       203.9375 
 2827   0.0000       7.500463       204.0980 
 2828   0.0000       7.505476       204.2344 
 2829   0.0000       7.510392       204.3681 
 2830   0.0000       7.517830       204.5706 
 2831   0.0000       7.524486       204.7517 
 2832   0.0000       7.527007       204.8203 
 2833   0.0000       7.529904       204.8991 
 2834   0.0000       7.537921       205.1172 
 2835   0.0000       7.540492       205.1872 
 2836   0.0000       7.544656       205.3005 
 2837   0.0000       7.556872       205.6330 
 2838   0.0000       7.561593       205.7614 
 2839   0.0000       7.574002       206.0991 
 2840   0.0000       7.582131       206.3203 
 2841   0.0000       7.588659       206.4979 
 2842   0.0000       7.594675       206.6616 
 2843   0.0000       7.600699       206.8255 
 2844   0.0000       7.615160       207.2190 
 2845   0.0000       7.626374       207.5242 
 2846   0.0000       7.632296       207.6853 
 2847   0.0000       7.642111       207.9524 
 2848   0.0000       7.649191       208.1451 
 2849   0.0000       7.689208       209.2340 
 2850   0.0000       7.701132       209.5585 
 2851   0.0000       7.711600       209.8433 
 2852   0.0000       7.730340       210.3533 
 2853   0.0000       7.760913       211.1852 
 2854   0.0000       7.821741       212.8404 
 2855   0.0000       7.843485       213.4321 
 2856   0.0000       7.929939       215.7846 
 2857   0.0000       8.063159       219.4097 
 2858   0.0000       8.067441       219.5262 
 2859   0.0000       8.089887       220.1370 
 2860   0.0000       8.121514       220.9976 
 2861   0.0000       8.128037       221.1751 
 2862   0.0000       8.133501       221.3238 
 2863   0.0000       8.136814       221.4140 
 2864   0.0000       8.144627       221.6266 
 2865   0.0000       8.175003       222.4531 
 2866   0.0000       8.192115       222.9188 
 2867   0.0000       8.201414       223.1718 
 2868   0.0000       8.211127       223.4361 
 2869   0.0000       8.217617       223.6127 
 2870   0.0000       8.227858       223.8914 
 2871   0.0000       8.231630       223.9940 
 2872   0.0000       8.234061       224.0602 
 2873   0.0000       8.241850       224.2721 
 2874   0.0000       8.245402       224.3688 
 2875   0.0000       8.248642       224.4570 
 2876   0.0000       8.257226       224.6906 
 2877   0.0000       8.260239       224.7725 
 2878   0.0000       8.281453       225.3498 
 2879   0.0000       8.324622       226.5245 
 2880   0.0000       8.329340       226.6529 
 2881   0.0000       8.344031       227.0526 
 2882   0.0000       8.354903       227.3485 
 2883   0.0000       8.368441       227.7169 
 2884   0.0000       8.376440       227.9345 
 2885   0.0000       8.379686       228.0229 
 2886   0.0000       8.386965       228.2209 
 2887   0.0000       8.392394       228.3686 
 2888   0.0000       8.438252       229.6165 
 2889   0.0000       8.479038       230.7263 
 2890   0.0000       8.534603       232.2384 
 2891   0.0000       8.584799       233.6043 
 2892   0.0000      13.050389       355.1191 
 2893   0.0000      13.068826       355.6208 
 2894   0.0000      13.079093       355.9002 
 2895   0.0000      13.225876       359.8944 
 2896   0.0000      13.309906       362.1810 
 2897   0.0000      13.347748       363.2107 
 2898   0.0000      13.451705       366.0395 
 2899   0.0000      13.628312       370.8452 
 2900   0.0000      13.753943       374.2638 
 2901   0.0000      13.825167       376.2019 
 2902   0.0000      13.935996       379.2177 
 2903   0.0000      14.027635       381.7114 
 2904   0.0000      14.138589       384.7306 
 2905   0.0000      14.151053       385.0697 
 2906   0.0000      14.211553       386.7160 
 2907   0.0000      14.235551       387.3690 
 2908   0.0000      14.268961       388.2782 
 2909   0.0000      14.287384       388.7795 
 2910   0.0000      14.313582       389.4924 
 2911   0.0000      14.353472       390.5778 
 2912   0.0000      14.413745       392.2179 
 2913   0.0000      14.455787       393.3620 
 2914   0.0000      14.526926       395.2978 
 2915   0.0000      14.542371       395.7180 
 2916   0.0000      14.590823       397.0365 
 2917   0.0000      14.607600       397.4930 
 2918   0.0000      14.640091       398.3771 
 2919   0.0000      14.711738       400.3267 
 2920   0.0000      14.794308       402.5736 
 2921   0.0000      14.895256       405.3205 
 2922   0.0000      14.923950       406.1013 
 2923   0.0000      15.039949       409.2578 
 2924   0.0000      15.046852       409.4457 
 2925   0.0000      15.114160       411.2772 
 2926   0.0000      15.359767       417.9605 
 2927   0.0000      15.396533       418.9610 
 2928   0.0000      15.561409       423.4475 
 2929   0.0000      16.125218       438.7895 
 2930   0.0000      16.305375       443.6918 
 2931   0.0000      17.071769       464.5465 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.376045
   1 H :    0.170433
   2 H :    0.260117
   3 C :   -0.373543
   4 H :    0.150252
   5 H :    0.148958
   6 C :    0.211474
   7 H :    0.158939
   8 H :    0.200967
   9 C :   -0.598932
  10 H :    0.242394
  11 H :    0.272312
  12 O :   -0.523904
  13 H :    0.292257
  14 O :   -0.562669
  15 H :    0.243291
  16 O :   -0.456490
  17 H :    0.234427
  18 H :    0.274710
  19 O :   -0.476600
  20 H :    0.250213
  21 H :    0.205623
  22 O :   -0.721955
  23 H :    0.323171
  24 H :    0.346253
  25 O :   -0.568938
  26 H :    0.281054
  27 H :    0.266033
  28 O :   -0.673038
  29 H :    0.370469
  30 H :    0.258052
  31 O :   -0.574237
  32 H :    0.299059
  33 H :    0.299986
  34 O :   -0.681018
  35 H :    0.355241
  36 H :    0.307857
  37 O :   -0.628834
  38 H :    0.325347
  39 H :    0.285818
  40 O :   -0.654852
  41 H :    0.272231
  42 H :    0.346109
  43 O :   -0.576158
  44 H :    0.299756
  45 H :    0.275039
  46 O :   -0.573066
  47 H :    0.260128
  48 H :    0.282358
  49 O :   -0.448381
  50 H :    0.235570
  51 H :    0.222585
  52 O :   -0.542825
  53 H :    0.229194
  54 H :    0.240667
  55 O :   -0.617494
  56 H :    0.282894
  57 H :    0.332460
  58 O :   -0.516821
  59 H :    0.224494
  60 H :    0.270613
  61 O :   -0.406418
  62 H :    0.204721
  63 H :    0.279365
  64 O :   -0.657049
  65 H :    0.322807
  66 H :    0.355109
  67 O :   -0.556298
  68 H :    0.271531
  69 H :    0.271609
  70 O :   -0.590651
  71 H :    0.301050
  72 H :    0.306243
  73 O :   -0.646364
  74 H :    0.289169
  75 H :    0.287931
  76 O :   -0.533438
  77 H :    0.199167
  78 H :    0.346318
  79 O :   -0.668609
  80 H :    0.299409
  81 H :    0.336283
  82 O :   -0.424816
  83 H :    0.193977
  84 H :    0.267845
  85 O :   -0.555702
  86 H :    0.265440
  87 H :    0.285419
  88 O :   -0.504673
  89 H :    0.221165
  90 H :    0.279009
  91 O :   -0.698085
  92 H :    0.389759
  93 H :    0.330122
  94 O :   -0.537303
  95 H :    0.316107
  96 H :    0.235330
  97 O :   -0.479710
  98 H :    0.256452
  99 H :    0.276921
 100 O :   -0.610388
 101 H :    0.321935
 102 H :    0.298291
 103 O :   -0.667855
 104 H :    0.373791
 105 H :    0.279642
 106 O :   -0.399815
 107 H :    0.244477
 108 H :    0.230331
 109 O :   -0.545375
 110 H :    0.313732
 111 H :    0.285853
 112 O :   -0.531276
 113 H :    0.280319
 114 H :    0.296359
 115 O :   -0.612329
 116 H :    0.349089
 117 H :    0.301074
 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
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.569501
   1 H :    0.134312
   2 H :    0.121842
   3 C :   -0.378007
   4 H :    0.216169
   5 H :    0.165177
   6 C :   -0.405389
   7 H :    0.173792
   8 H :    0.155451
   9 C :   -0.622963
  10 H :    0.136286
  11 H :    0.145185
  12 O :    0.272256
  13 H :    0.015741
  14 O :    0.348206
  15 H :   -0.105000
  16 O :    0.242708
  17 H :   -0.126594
  18 H :   -0.099614
  19 O :    0.248849
  20 H :   -0.121682
  21 H :   -0.097002
  22 O :    0.204325
  23 H :   -0.171105
  24 H :   -0.160069
  25 O :    0.268830
  26 H :   -0.150972
  27 H :   -0.188303
  28 O :    0.166287
  29 H :   -0.087644
  30 H :   -0.139008
  31 O :    0.256399
  32 H :   -0.049277
  33 H :   -0.157320
  34 O :    0.143063
  35 H :   -0.063891
  36 H :   -0.161698
  37 O :    0.165877
  38 H :   -0.055734
  39 H :   -0.175381
  40 O :    0.159930
  41 H :   -0.088093
  42 H :   -0.073910
  43 O :    0.147861
  44 H :   -0.053827
  45 H :   -0.119802
  46 O :    0.181574
  47 H :   -0.213166
  48 H :   -0.114310
  49 O :    0.301668
  50 H :   -0.088703
  51 H :   -0.162864
  52 O :    0.267143
  53 H :   -0.235288
  54 H :   -0.093282
  55 O :    0.180502
  56 H :   -0.133077
  57 H :   -0.083265
  58 O :    0.217470
  59 H :   -0.195791
  60 H :   -0.108663
  61 O :    0.384274
  62 H :   -0.206075
  63 H :   -0.082793
  64 O :    0.344930
  65 H :   -0.083505
  66 H :   -0.123939
  67 O :    0.271720
  68 H :   -0.109146
  69 H :   -0.139107
  70 O :    0.279162
  71 H :   -0.133181
  72 H :   -0.135128
  73 O :    0.193099
  74 H :   -0.116219
  75 H :   -0.159687
  76 O :    0.214988
  77 H :   -0.179295
  78 H :    0.006941
  79 O :    0.151210
  80 H :   -0.104778
  81 H :   -0.138434
  82 O :    0.300123
  83 H :   -0.120786
  84 H :   -0.041485
  85 O :    0.248741
  86 H :   -0.137636
  87 H :   -0.135375
  88 O :    0.278574
  89 H :   -0.165399
  90 H :   -0.144503
  91 O :    0.257108
  92 H :   -0.127022
  93 H :   -0.090277
  94 O :    0.238545
  95 H :   -0.140791
  96 H :   -0.110133
  97 O :    0.374677
  98 H :   -0.087305
  99 H :   -0.144992
 100 O :    0.160404
 101 H :   -0.084637
 102 H :   -0.100306
 103 O :    0.199231
 104 H :   -0.156308
 105 H :   -0.145290
 106 O :    0.347517
 107 H :   -0.114860
 108 H :   -0.091556
 109 O :    0.306984
 110 H :   -0.044682
 111 H :   -0.101547
 112 O :    0.288730
 113 H :   -0.109434
 114 H :   -0.077573
 115 O :    0.295601
 116 H :   -0.050085
 117 H :   -0.095996
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.582091  s :     2.582091
      pz      :     0.739997  p :     2.538104
      px      :     0.898422
      py      :     0.899686
      dz2     :     0.302185  d :     0.994918
      dxz     :     0.163289
      dyz     :     0.249021
      dx2y2   :     0.203829
      dxy     :     0.076594
      f0      :     0.108870  f :     0.454387
      f+1     :     0.085479
      f-1     :     0.125889
      f+2     :     0.044065
      f-2     :     0.037619
      f+3     :     0.025341
      f-3     :     0.027124
  1 H s       :     0.677661  s :     0.677661
      pz      :     0.039117  p :     0.158590
      px      :     0.043227
      py      :     0.076245
      dz2     :     0.003918  d :     0.029437
      dxz     :     0.000842
      dyz     :     0.007198
      dx2y2   :     0.009204
      dxy     :     0.008276
  2 H s       :     0.678027  s :     0.678027
      pz      :     0.036959  p :     0.167688
      px      :     0.085133
      py      :     0.045596
      dz2     :     0.003643  d :     0.032443
      dxz     :     0.008537
      dyz     :     0.000218
      dx2y2   :     0.009292
      dxy     :     0.010752
  3 C s       :     2.591235  s :     2.591235
      pz      :     0.888656  p :     2.612170
      px      :     0.871161
      py      :     0.852354
      dz2     :     0.205154  d :     0.840151
      dxz     :     0.145663
      dyz     :     0.208000
      dx2y2   :     0.209203
      dxy     :     0.072131
      f0      :     0.066763  f :     0.334450
      f+1     :     0.046808
      f-1     :     0.070809
      f+2     :     0.054589
      f-2     :     0.039799
      f+3     :     0.018000
      f-3     :     0.037683
  4 H s       :     0.633301  s :     0.633301
      pz      :     0.036121  p :     0.127868
      px      :     0.032071
      py      :     0.059675
      dz2     :     0.003735  d :     0.022663
      dxz     :     0.000991
      dyz     :     0.006613
      dx2y2   :     0.005869
      dxy     :     0.005455
  5 H s       :     0.657266  s :     0.657266
      pz      :     0.036301  p :     0.149994
      px      :     0.073099
      py      :     0.040594
      dz2     :     0.002859  d :     0.027562
      dxz     :     0.008163
      dyz     :     0.000359
      dx2y2   :     0.008072
      dxy     :     0.008108
  6 C s       :     2.572613  s :     2.572613
      pz      :     0.892090  p :     2.625277
      px      :     0.860053
      py      :     0.873133
      dz2     :     0.233910  d :     0.861088
      dxz     :     0.152876
      dyz     :     0.214972
      dx2y2   :     0.165823
      dxy     :     0.093507
      f0      :     0.070916  f :     0.346411
      f+1     :     0.050646
      f-1     :     0.079689
      f+2     :     0.053910
      f-2     :     0.033577
      f+3     :     0.018740
      f-3     :     0.038932
  7 H s       :     0.646633  s :     0.646633
      pz      :     0.037732  p :     0.150513
      px      :     0.068807
      py      :     0.043974
      dz2     :     0.002934  d :     0.029062
      dxz     :     0.007713
      dyz     :     0.001207
      dx2y2   :     0.009081
      dxy     :     0.008127
  8 H s       :     0.652596  s :     0.652596
      pz      :     0.048492  p :     0.161957
      px      :     0.042279
      py      :     0.071186
      dz2     :     0.004956  d :     0.029996
      dxz     :     0.001531
      dyz     :     0.008609
      dx2y2   :     0.006597
      dxy     :     0.008303
  9 C s       :     2.584322  s :     2.584322
      pz      :     0.903722  p :     2.539574
      px      :     0.894016
      py      :     0.741836
      dz2     :     0.231850  d :     1.025696
      dxz     :     0.079263
      dyz     :     0.230525
      dx2y2   :     0.276999
      dxy     :     0.207059
      f0      :     0.058679  f :     0.473370
      f+1     :     0.030848
      f-1     :     0.072051
      f+2     :     0.080044
      f-2     :     0.044270
      f+3     :     0.109827
      f-3     :     0.077651
 10 H s       :     0.681141  s :     0.681141
      pz      :     0.076155  p :     0.153828
      px      :     0.042335
      py      :     0.035337
      dz2     :     0.010942  d :     0.028745
      dxz     :     0.008357
      dyz     :     0.007338
      dx2y2   :     0.001478
      dxy     :     0.000631
 11 H s       :     0.670630  s :     0.670630
      pz      :     0.040159  p :     0.156544
      px      :     0.084715
      py      :     0.031670
      dz2     :     0.003282  d :     0.027641
      dxz     :     0.008944
      dyz     :     0.000224
      dx2y2   :     0.008153
      dxy     :     0.007037
 12 O s       :     3.125602  s :     3.125602
      pz      :     1.482087  p :     4.184665
      px      :     1.439590
      py      :     1.262987
      dz2     :     0.042772  d :     0.341151
      dxz     :     0.022036
      dyz     :     0.096029
      dx2y2   :     0.078798
      dxy     :     0.101517
      f0      :     0.007136  f :     0.076326
      f+1     :     0.002733
      f-1     :     0.011255
      f+2     :     0.011536
      f-2     :     0.008681
      f+3     :     0.013360
      f-3     :     0.021624
 13 H s       :     0.566031  s :     0.566031
      pz      :     0.104977  p :     0.330637
      px      :     0.127568
      py      :     0.098092
      dz2     :     0.015484  d :     0.087591
      dxz     :     0.016395
      dyz     :     0.014996
      dx2y2   :     0.021217
      dxy     :     0.019499
 14 O s       :     3.114595  s :     3.114595
      pz      :     1.308936  p :     4.160003
      px      :     1.310768
      py      :     1.540299
      dz2     :     0.082239  d :     0.305762
      dxz     :     0.090752
      dyz     :     0.075887
      dx2y2   :     0.042436
      dxy     :     0.014448
      f0      :     0.018562  f :     0.071434
      f+1     :     0.020323
      f-1     :     0.017785
      f+2     :     0.007095
      f-2     :     0.002007
      f+3     :     0.002982
      f-3     :     0.002679
 15 H s       :     0.575419  s :     0.575419
      pz      :     0.092283  p :     0.420347
      px      :     0.206453
      py      :     0.121611
      dz2     :     0.009381  d :     0.109234
      dxz     :     0.030363
      dyz     :     0.002130
      dx2y2   :     0.029920
      dxy     :     0.037440
 16 O s       :     3.169602  s :     3.169602
      pz      :     1.458358  p :     4.419965
      px      :     1.500737
      py      :     1.460870
      dz2     :     0.042925  d :     0.143756
      dxz     :     0.035309
      dyz     :     0.033402
      dx2y2   :     0.009944
      dxy     :     0.022177
      f0      :     0.004840  f :     0.023969
      f+1     :     0.003718
      f-1     :     0.005296
      f+2     :     0.002217
      f-2     :     0.004389
      f+3     :     0.000993
      f-3     :     0.002516
 17 H s       :     0.616748  s :     0.616748
      pz      :     0.123159  p :     0.405033
      px      :     0.149182
      py      :     0.132692
      dz2     :     0.013365  d :     0.104814
      dxz     :     0.020125
      dyz     :     0.017735
      dx2y2   :     0.032303
      dxy     :     0.021286
 18 H s       :     0.592116  s :     0.592116
      pz      :     0.191847  p :     0.412958
      px      :     0.104885
      py      :     0.116226
      dz2     :     0.027143  d :     0.094540
      dxz     :     0.018859
      dyz     :     0.024237
      dx2y2   :     0.013445
      dxy     :     0.010856
 19 O s       :     3.186435  s :     3.186435
      pz      :     1.297151  p :     4.448675
      px      :     1.599862
      py      :     1.551662
      dz2     :     0.023024  d :     0.097302
      dxz     :     0.013038
      dyz     :     0.032607
      dx2y2   :     0.017760
      dxy     :     0.010873
      f0      :     0.002028  f :     0.018739
      f+1     :     0.003606
      f-1     :     0.004968
      f+2     :     0.002343
      f-2     :     0.003360
      f+3     :     0.000904
      f-3     :     0.001531
 20 H s       :     0.625081  s :     0.625081
      pz      :     0.109091  p :     0.396277
      px      :     0.117433
      py      :     0.169753
      dz2     :     0.023044  d :     0.100324
      dxz     :     0.017467
      dyz     :     0.023412
      dx2y2   :     0.018400
      dxy     :     0.018000
 21 H s       :     0.615309  s :     0.615309
      pz      :     0.155416  p :     0.386905
      px      :     0.121390
      py      :     0.110098
      dz2     :     0.026606  d :     0.094788
      dxz     :     0.028208
      dyz     :     0.028639
      dx2y2   :     0.006214
      dxy     :     0.005121
 22 O s       :     3.189186  s :     3.189186
      pz      :     1.607518  p :     4.460219
      px      :     1.431114
      py      :     1.421587
      dz2     :     0.020329  d :     0.126104
      dxz     :     0.024884
      dyz     :     0.016471
      dx2y2   :     0.044195
      dxy     :     0.020224
      f0      :     0.001901  f :     0.020166
      f+1     :     0.001272
      f-1     :     0.002592
      f+2     :     0.002932
      f-2     :     0.002079
      f+3     :     0.004765
      f-3     :     0.004625
 23 H s       :     0.584709  s :     0.584709
      pz      :     0.137415  p :     0.489683
      px      :     0.255688
      py      :     0.096580
      dz2     :     0.014949  d :     0.096714
      dxz     :     0.028991
      dyz     :     0.004881
      dx2y2   :     0.024242
      dxy     :     0.023651
 24 H s       :     0.600070  s :     0.600070
      pz      :     0.107242  p :     0.465648
      px      :     0.090239
      py      :     0.268167
      dz2     :     0.008402  d :     0.094351
      dxz     :     0.002096
      dyz     :     0.030760
      dx2y2   :     0.028340
      dxy     :     0.024754
 25 O s       :     3.164020  s :     3.164020
      pz      :     1.402234  p :     4.453433
      px      :     1.641541
      py      :     1.409658
      dz2     :     0.039201  d :     0.096205
      dxz     :     0.010094
      dyz     :     0.015068
      dx2y2   :     0.020306
      dxy     :     0.011536
      f0      :     0.005129  f :     0.017512
      f+1     :     0.002570
      f-1     :     0.003506
      f+2     :     0.000612
      f-2     :     0.001148
      f+3     :     0.001978
      f-3     :     0.002568
 26 H s       :     0.610577  s :     0.610577
      pz      :     0.225649  p :     0.440847
      px      :     0.124358
      py      :     0.090840
      dz2     :     0.034986  d :     0.099548
      dxz     :     0.032796
      dyz     :     0.025382
      dx2y2   :     0.003398
      dxy     :     0.002986
 27 H s       :     0.610597  s :     0.610597
      pz      :     0.091591  p :     0.472552
      px      :     0.136296
      py      :     0.244666
      dz2     :     0.011596  d :     0.105154
      dxz     :     0.002371
      dyz     :     0.027163
      dx2y2   :     0.027306
      dxy     :     0.036719
 28 O s       :     3.228030  s :     3.228030
      pz      :     1.496699  p :     4.493600
      px      :     1.364797
      py      :     1.632104
      dz2     :     0.026601  d :     0.093774
      dxz     :     0.021233
      dyz     :     0.009874
      dx2y2   :     0.023184
      dxy     :     0.012882
      f0      :     0.003575  f :     0.018309
      f+1     :     0.005501
      f-1     :     0.002113
      f+2     :     0.001211
      f-2     :     0.001344
      f+3     :     0.002582
      f-3     :     0.001984
 29 H s       :     0.588483  s :     0.588483
      pz      :     0.088712  p :     0.416071
      px      :     0.224444
      py      :     0.102915
      dz2     :     0.007279  d :     0.083090
      dxz     :     0.024176
      dyz     :     0.002398
      dx2y2   :     0.023747
      dxy     :     0.025490
 30 H s       :     0.627415  s :     0.627415
      pz      :     0.203937  p :     0.412841
      px      :     0.090718
      py      :     0.118187
      dz2     :     0.034521  d :     0.098752
      dxz     :     0.022492
      dyz     :     0.028790
      dx2y2   :     0.006900
      dxy     :     0.006049
 31 O s       :     3.202687  s :     3.202687
      pz      :     1.557542  p :     4.418657
      px      :     1.476605
      py      :     1.384510
      dz2     :     0.033947  d :     0.100350
      dxz     :     0.006738
      dyz     :     0.017708
      dx2y2   :     0.022113
      dxy     :     0.019844
      f0      :     0.004251  f :     0.021907
      f+1     :     0.003372
      f-1     :     0.001209
      f+2     :     0.003027
      f-2     :     0.001563
      f+3     :     0.002156
      f-3     :     0.006329
 32 H s       :     0.612155  s :     0.612155
      pz      :     0.096584  p :     0.346379
      px      :     0.160380
      py      :     0.089415
      dz2     :     0.008094  d :     0.090743
      dxz     :     0.022825
      dyz     :     0.007614
      dx2y2   :     0.030129
      dxy     :     0.022082
 33 H s       :     0.608113  s :     0.608113
      pz      :     0.135146  p :     0.450469
      px      :     0.103503
      py      :     0.211819
      dz2     :     0.017996  d :     0.098738
      dxz     :     0.006574
      dyz     :     0.028421
      dx2y2   :     0.019410
      dxy     :     0.026336
 34 O s       :     3.222848  s :     3.222848
      pz      :     1.605325  p :     4.547387
      px      :     1.643407
      py      :     1.298656
      dz2     :     0.006464  d :     0.070698
      dxz     :     0.007597
      dyz     :     0.024833
      dx2y2   :     0.018219
      dxy     :     0.013584
      f0      :     0.001942  f :     0.016005
      f+1     :     0.000745
      f-1     :     0.001370
      f+2     :     0.003520
      f-2     :     0.004401
      f+3     :     0.002270
      f-3     :     0.001756
 35 H s       :     0.614790  s :     0.614790
      pz      :     0.112952  p :     0.356592
      px      :     0.102999
      py      :     0.140641
      dz2     :     0.012113  d :     0.092509
      dxz     :     0.003920
      dyz     :     0.029053
      dx2y2   :     0.019721
      dxy     :     0.027702
 36 H s       :     0.608763  s :     0.608763
      pz      :     0.165971  p :     0.456816
      px      :     0.149988
      py      :     0.140857
      dz2     :     0.020619  d :     0.096119
      dxz     :     0.016104
      dyz     :     0.020766
      dx2y2   :     0.020177
      dxy     :     0.018453
 37 O s       :     3.226667  s :     3.226667
      pz      :     1.449252  p :     4.524403
      px      :     1.519705
      py      :     1.555446
      dz2     :     0.001969  d :     0.067354
      dxz     :     0.017586
      dyz     :     0.028327
      dx2y2   :     0.002196
      dxy     :     0.017277
      f0      :     0.001973  f :     0.015699
      f+1     :     0.000941
      f-1     :     0.002211
      f+2     :     0.001380
      f-2     :     0.006071
      f+3     :     0.001811
      f-3     :     0.001314
 38 H s       :     0.619750  s :     0.619750
      pz      :     0.105979  p :     0.347732
      px      :     0.119961
      py      :     0.121792
      dz2     :     0.019501  d :     0.088253
      dxz     :     0.016051
      dyz     :     0.017684
      dx2y2   :     0.016950
      dxy     :     0.018066
 39 H s       :     0.623083  s :     0.623083
      pz      :     0.161252  p :     0.453945
      px      :     0.120425
      py      :     0.172268
      dz2     :     0.025280  d :     0.098354
      dxz     :     0.016271
      dyz     :     0.023524
      dx2y2   :     0.016412
      dxy     :     0.016867
 40 O s       :     3.228002  s :     3.228002
      pz      :     1.504286  p :     4.501904
      px      :     1.321908
      py      :     1.675710
      dz2     :     0.012739  d :     0.091613
      dxz     :     0.033075
      dyz     :     0.012940
      dx2y2   :     0.021598
      dxy     :     0.011260
      f0      :     0.002744  f :     0.018552
      f+1     :     0.006293
      f-1     :     0.000565
      f+2     :     0.003264
      f-2     :     0.001554
      f+3     :     0.002151
      f-3     :     0.001980
 41 H s       :     0.623302  s :     0.623302
      pz      :     0.161603  p :     0.368508
      px      :     0.096828
      py      :     0.110077
      dz2     :     0.029899  d :     0.096283
      dxz     :     0.023464
      dyz     :     0.022662
      dx2y2   :     0.008875
      dxy     :     0.011383
 42 H s       :     0.582418  s :     0.582418
      pz      :     0.101678  p :     0.407873
      px      :     0.198562
      py      :     0.107633
      dz2     :     0.008063  d :     0.083618
      dxz     :     0.025593
      dyz     :     0.004033
      dx2y2   :     0.021309
      dxy     :     0.024620
 43 O s       :     3.231042  s :     3.231042
      pz      :     1.341604  p :     4.540352
      px      :     1.625874
      py      :     1.572874
      dz2     :     0.010322  d :     0.064091
      dxz     :     0.014737
      dyz     :     0.029701
      dx2y2   :     0.002963
      dxy     :     0.006368
      f0      :     0.001566  f :     0.016654
      f+1     :     0.000823
      f-1     :     0.005830
      f+2     :     0.002837
      f-2     :     0.004246
      f+3     :     0.000329
      f-3     :     0.001022
 44 H s       :     0.615143  s :     0.615143
      pz      :     0.122904  p :     0.348479
      px      :     0.095075
      py      :     0.130500
      dz2     :     0.024279  d :     0.090206
      dxz     :     0.019681
      dyz     :     0.026622
      dx2y2   :     0.009810
      dxy     :     0.009814
 45 H s       :     0.628304  s :     0.628304
      pz      :     0.123070  p :     0.393697
      px      :     0.137472
      py      :     0.133155
      dz2     :     0.022646  d :     0.097801
      dxz     :     0.019240
      dyz     :     0.021402
      dx2y2   :     0.018268
      dxy     :     0.016245
 46 O s       :     3.211174  s :     3.211174
      pz      :     1.321142  p :     4.497579
      px      :     1.532404
      py      :     1.644032
      dz2     :     0.025666  d :     0.091388
      dxz     :     0.041586
      dyz     :     0.007607
      dx2y2   :     0.013010
      dxy     :     0.003519
      f0      :     0.002374  f :     0.018285
      f+1     :     0.006827
      f-1     :     0.001462
      f+2     :     0.004750
      f-2     :     0.001312
      f+3     :     0.001009
      f-3     :     0.000552
 47 H s       :     0.604320  s :     0.604320
      pz      :     0.240346  p :     0.504219
      px      :     0.139460
      py      :     0.124413
      dz2     :     0.029574  d :     0.104627
      dxz     :     0.030722
      dyz     :     0.028584
      dx2y2   :     0.007506
      dxy     :     0.008240
 48 H s       :     0.611637  s :     0.611637
      pz      :     0.113122  p :     0.409949
      px      :     0.188405
      py      :     0.108423
      dz2     :     0.021272  d :     0.092724
      dxz     :     0.022762
      dyz     :     0.013912
      dx2y2   :     0.015999
      dxy     :     0.018779
 49 O s       :     3.170301  s :     3.170301
      pz      :     1.391999  p :     4.424328
      px      :     1.550101
      py      :     1.482229
      dz2     :     0.011506  d :     0.084856
      dxz     :     0.024461
      dyz     :     0.018676
      dx2y2   :     0.011706
      dxy     :     0.018507
      f0      :     0.002322  f :     0.018847
      f+1     :     0.004907
      f-1     :     0.000580
      f+2     :     0.003841
      f-2     :     0.003267
      f+3     :     0.002454
      f-3     :     0.001476
 50 H s       :     0.628856  s :     0.628856
      pz      :     0.102234  p :     0.363795
      px      :     0.110739
      py      :     0.150823
      dz2     :     0.020223  d :     0.096051
      dxz     :     0.013349
      dyz     :     0.021081
      dx2y2   :     0.020689
      dxy     :     0.020709
 51 H s       :     0.632894  s :     0.632894
      pz      :     0.158751  p :     0.421891
      px      :     0.158157
      py      :     0.104984
      dz2     :     0.031875  d :     0.108079
      dxz     :     0.028158
      dyz     :     0.022545
      dx2y2   :     0.013342
      dxy     :     0.012159
 52 O s       :     3.173269  s :     3.173269
      pz      :     1.574163  p :     4.428501
      px      :     1.395080
      py      :     1.459258
      dz2     :     0.012363  d :     0.111159
      dxz     :     0.025106
      dyz     :     0.020823
      dx2y2   :     0.039420
      dxy     :     0.013449
      f0      :     0.002240  f :     0.019928
      f+1     :     0.001196
      f-1     :     0.001113
      f+2     :     0.006451
      f-2     :     0.002649
      f+3     :     0.004025
      f-3     :     0.002256
 53 H s       :     0.600642  s :     0.600642
      pz      :     0.143054  p :     0.526397
      px      :     0.276759
      py      :     0.106583
      dz2     :     0.012333  d :     0.108249
      dxz     :     0.035586
      dyz     :     0.003902
      dx2y2   :     0.026825
      dxy     :     0.029603
 54 H s       :     0.617987  s :     0.617987
      pz      :     0.139947  p :     0.376408
      px      :     0.086029
      py      :     0.150431
      dz2     :     0.022406  d :     0.098888
      dxz     :     0.010218
      dyz     :     0.026025
      dx2y2   :     0.021982
      dxy     :     0.018256
 55 O s       :     3.212122  s :     3.212122
      pz      :     1.545508  p :     4.521212
      px      :     1.442982
      py      :     1.532722
      dz2     :     0.006326  d :     0.069773
      dxz     :     0.024134
      dyz     :     0.006321
      dx2y2   :     0.009371
      dxy     :     0.023620
      f0      :     0.000732  f :     0.016391
      f+1     :     0.002833
      f-1     :     0.001879
      f+2     :     0.002334
      f-2     :     0.003006
      f+3     :     0.003852
      f-3     :     0.001754
 56 H s       :     0.626480  s :     0.626480
      pz      :     0.152743  p :     0.408125
      px      :     0.146121
      py      :     0.109261
      dz2     :     0.027408  d :     0.098472
      dxz     :     0.021547
      dyz     :     0.016357
      dx2y2   :     0.013931
      dxy     :     0.019229
 57 H s       :     0.615792  s :     0.615792
      pz      :     0.098232  p :     0.370572
      px      :     0.111560
      py      :     0.160781
      dz2     :     0.011033  d :     0.096901
      dxz     :     0.011360
      dyz     :     0.019693
      dx2y2   :     0.030170
      dxy     :     0.024645
 58 O s       :     3.184885  s :     3.184885
      pz      :     1.546832  p :     4.499430
      px      :     1.384561
      py      :     1.568037
      dz2     :     0.006483  d :     0.081471
      dxz     :     0.031551
      dyz     :     0.017162
      dx2y2   :     0.009592
      dxy     :     0.016683
      f0      :     0.002552  f :     0.016745
      f+1     :     0.003373
      f-1     :     0.001547
      f+2     :     0.001491
      f-2     :     0.004354
      f+3     :     0.001820
      f-3     :     0.001608
 59 H s       :     0.631090  s :     0.631090
      pz      :     0.186917  p :     0.458895
      px      :     0.127833
      py      :     0.144146
      dz2     :     0.027160  d :     0.105805
      dxz     :     0.022874
      dyz     :     0.022318
      dx2y2   :     0.018952
      dxy     :     0.014501
 60 H s       :     0.615904  s :     0.615904
      pz      :     0.127548  p :     0.394903
      px      :     0.152931
      py      :     0.114424
      dz2     :     0.012445  d :     0.097856
      dxz     :     0.025670
      dyz     :     0.011337
      dx2y2   :     0.025970
      dxy     :     0.022435
 61 O s       :     3.131356  s :     3.131356
      pz      :     1.519399  p :     4.342725
      px      :     1.393522
      py      :     1.429804
      dz2     :     0.017202  d :     0.119785
      dxz     :     0.016015
      dyz     :     0.031853
      dx2y2   :     0.021365
      dxy     :     0.033350
      f0      :     0.001240  f :     0.021860
      f+1     :     0.002647
      f-1     :     0.003996
      f+2     :     0.004212
      f-2     :     0.002396
      f+3     :     0.000910
      f-3     :     0.006460
 62 H s       :     0.623864  s :     0.623864
      pz      :     0.193972  p :     0.468196
      px      :     0.104750
      py      :     0.169473
      dz2     :     0.035751  d :     0.114015
      dxz     :     0.018694
      dyz     :     0.026455
      dx2y2   :     0.015654
      dxy     :     0.017461
 63 H s       :     0.614268  s :     0.614268
      pz      :     0.098294  p :     0.367994
      px      :     0.164543
      py      :     0.105157
      dz2     :     0.008340  d :     0.100530
      dxz     :     0.025356
      dyz     :     0.008001
      dx2y2   :     0.033045
      dxy     :     0.025789
 64 O s       :     3.154394  s :     3.154394
      pz      :     1.477334  p :     4.359921
      px      :     1.545718
      py      :     1.336868
      dz2     :     0.019264  d :     0.120019
      dxz     :     0.030447
      dyz     :     0.025259
      dx2y2   :     0.022738
      dxy     :     0.022311
      f0      :     0.002943  f :     0.020736
      f+1     :     0.001842
      f-1     :     0.004890
      f+2     :     0.002162
      f-2     :     0.003847
      f+3     :     0.001388
      f-3     :     0.003665
 65 H s       :     0.613657  s :     0.613657
      pz      :     0.098607  p :     0.369349
      px      :     0.108432
      py      :     0.162310
      dz2     :     0.008323  d :     0.100499
      dxz     :     0.003799
      dyz     :     0.030171
      dx2y2   :     0.027280
      dxy     :     0.030926
 66 H s       :     0.595261  s :     0.595261
      pz      :     0.209353  p :     0.430418
      px      :     0.119181
      py      :     0.101884
      dz2     :     0.031574  d :     0.098260
      dxz     :     0.024555
      dyz     :     0.021178
      dx2y2   :     0.011261
      dxy     :     0.009692
 67 O s       :     3.183460  s :     3.183460
      pz      :     1.457557  p :     4.446990
      px      :     1.352706
      py      :     1.636727
      dz2     :     0.025884  d :     0.079780
      dxz     :     0.017968
      dyz     :     0.005640
      dx2y2   :     0.027380
      dxy     :     0.002909
      f0      :     0.005458  f :     0.018050
      f+1     :     0.006015
      f-1     :     0.000410
      f+2     :     0.001950
      f-2     :     0.000223
      f+3     :     0.002626
      f-3     :     0.001368
 68 H s       :     0.612344  s :     0.612344
      pz      :     0.195966  p :     0.398932
      px      :     0.090311
      py      :     0.112655
      dz2     :     0.034815  d :     0.097869
      dxz     :     0.023351
      dyz     :     0.030272
      dx2y2   :     0.004587
      dxy     :     0.004845
 69 H s       :     0.622719  s :     0.622719
      pz      :     0.110886  p :     0.405881
      px      :     0.170284
      py      :     0.124711
      dz2     :     0.008636  d :     0.110507
      dxz     :     0.036204
      dyz     :     0.001677
      dx2y2   :     0.024721
      dxy     :     0.039269
 70 O s       :     3.168308  s :     3.168308
      pz      :     1.375153  p :     4.413440
      px      :     1.580483
      py      :     1.457803
      dz2     :     0.049314  d :     0.117715
      dxz     :     0.013060
      dyz     :     0.008222
      dx2y2   :     0.018449
      dxy     :     0.028670
      f0      :     0.007156  f :     0.021375
      f+1     :     0.003201
      f-1     :     0.002704
      f+2     :     0.000625
      f-2     :     0.001780
      f+3     :     0.004919
      f-3     :     0.000990
 71 H s       :     0.618080  s :     0.618080
      pz      :     0.096482  p :     0.405183
      px      :     0.144017
      py      :     0.164684
      dz2     :     0.013826  d :     0.109918
      dxz     :     0.010146
      dyz     :     0.021925
      dx2y2   :     0.035581
      dxy     :     0.028441
 72 H s       :     0.588047  s :     0.588047
      pz      :     0.251018  p :     0.450447
      px      :     0.108520
      py      :     0.090908
      dz2     :     0.031750  d :     0.096635
      dxz     :     0.033246
      dyz     :     0.029537
      dx2y2   :     0.001290
      dxy     :     0.000811
 73 O s       :     3.212723  s :     3.212723
      pz      :     1.618869  p :     4.478705
      px      :     1.329601
      py      :     1.530235
      dz2     :     0.019692  d :     0.095959
      dxz     :     0.015895
      dyz     :     0.011926
      dx2y2   :     0.014612
      dxy     :     0.033834
      f0      :     0.001956  f :     0.019513
      f+1     :     0.000860
      f-1     :     0.001925
      f+2     :     0.001865
      f-2     :     0.003496
      f+3     :     0.005114
      f-3     :     0.004298
 74 H s       :     0.595190  s :     0.595190
      pz      :     0.131081  p :     0.425339
      px      :     0.176609
      py      :     0.117649
      dz2     :     0.014684  d :     0.095691
      dxz     :     0.026555
      dyz     :     0.007312
      dx2y2   :     0.019987
      dxy     :     0.027153
 75 H s       :     0.599706  s :     0.599706
      pz      :     0.113913  p :     0.461692
      px      :     0.136314
      py      :     0.211465
      dz2     :     0.009909  d :     0.098288
      dxz     :     0.013823
      dyz     :     0.021890
      dx2y2   :     0.030362
      dxy     :     0.022305
 76 O s       :     3.209182  s :     3.209182
      pz      :     1.530446  p :     4.486125
      px      :     1.551229
      py      :     1.404450
      dz2     :     0.011536  d :     0.073618
      dxz     :     0.016424
      dyz     :     0.024704
      dx2y2   :     0.004881
      dxy     :     0.016072
      f0      :     0.003608  f :     0.016088
      f+1     :     0.001299
      f-1     :     0.001568
      f+2     :     0.001339
      f-2     :     0.005078
      f+3     :     0.001472
      f-3     :     0.001724
 77 H s       :     0.653599  s :     0.653599
      pz      :     0.148819  p :     0.414799
      px      :     0.141613
      py      :     0.124367
      dz2     :     0.021038  d :     0.110897
      dxz     :     0.021243
      dyz     :     0.022179
      dx2y2   :     0.028078
      dxy     :     0.018360
 78 H s       :     0.600119  s :     0.600119
      pz      :     0.106912  p :     0.313386
      px      :     0.090920
      py      :     0.115554
      dz2     :     0.011754  d :     0.079554
      dxz     :     0.011222
      dyz     :     0.021301
      dx2y2   :     0.019207
      dxy     :     0.016070
 79 O s       :     3.220937  s :     3.220937
      pz      :     1.311436  p :     4.530352
      px      :     1.650447
      py      :     1.568469
      dz2     :     0.030541  d :     0.080890
      dxz     :     0.013583
      dyz     :     0.022953
      dx2y2   :     0.007626
      dxy     :     0.006188
      f0      :     0.003640  f :     0.016611
      f+1     :     0.003344
      f-1     :     0.003270
      f+2     :     0.001213
      f-2     :     0.003597
      f+3     :     0.001084
      f-3     :     0.000463
 80 H s       :     0.626919  s :     0.626919
      pz      :     0.100236  p :     0.378934
      px      :     0.125859
      py      :     0.152839
      dz2     :     0.021410  d :     0.098925
      dxz     :     0.015672
      dyz     :     0.021149
      dx2y2   :     0.021464
      dxy     :     0.019230
 81 H s       :     0.589972  s :     0.589972
      pz      :     0.239237  p :     0.457230
      px      :     0.117501
      py      :     0.100492
      dz2     :     0.027315  d :     0.091232
      dxz     :     0.029197
      dyz     :     0.028390
      dx2y2   :     0.003646
      dxy     :     0.002684
 82 O s       :     3.179848  s :     3.179848
      pz      :     1.594152  p :     4.375115
      px      :     1.411640
      py      :     1.369323
      dz2     :     0.021045  d :     0.120007
      dxz     :     0.019983
      dyz     :     0.019032
      dx2y2   :     0.029930
      dxy     :     0.030017
      f0      :     0.002400  f :     0.024908
      f+1     :     0.003412
      f-1     :     0.001487
      f+2     :     0.005283
      f-2     :     0.002216
      f+3     :     0.003585
      f-3     :     0.006524
 83 H s       :     0.626106  s :     0.626106
      pz      :     0.130445  p :     0.391694
      px      :     0.092264
      py      :     0.168985
      dz2     :     0.015992  d :     0.102986
      dxz     :     0.004332
      dyz     :     0.032628
      dx2y2   :     0.023317
      dxy     :     0.026716
 84 H s       :     0.606008  s :     0.606008
      pz      :     0.108430  p :     0.343584
      px      :     0.155770
      py      :     0.079383
      dz2     :     0.011029  d :     0.091893
      dxz     :     0.027129
      dyz     :     0.005668
      dx2y2   :     0.027294
      dxy     :     0.020772
 85 O s       :     3.184317  s :     3.184317
      pz      :     1.473870  p :     4.456752
      px      :     1.398558
      py      :     1.584323
      dz2     :     0.017204  d :     0.092184
      dxz     :     0.019957
      dyz     :     0.020304
      dx2y2   :     0.018064
      dxy     :     0.016655
      f0      :     0.001036  f :     0.018005
      f+1     :     0.003895
      f-1     :     0.004024
      f+2     :     0.000915
      f-2     :     0.002992
      f+3     :     0.002089
      f-3     :     0.003054
 86 H s       :     0.632487  s :     0.632487
      pz      :     0.165448  p :     0.397448
      px      :     0.095004
      py      :     0.136995
      dz2     :     0.035480  d :     0.107701
      dxz     :     0.021925
      dyz     :     0.028383
      dx2y2   :     0.011986
      dxy     :     0.009928
 87 H s       :     0.606611  s :     0.606611
      pz      :     0.090999  p :     0.429385
      px      :     0.217626
      py      :     0.120760
      dz2     :     0.009734  d :     0.099379
      dxz     :     0.028020
      dyz     :     0.002775
      dx2y2   :     0.026295
      dxy     :     0.032556
 88 O s       :     3.171184  s :     3.171184
      pz      :     1.558922  p :     4.423081
      px      :     1.429998
      py      :     1.434160
      dz2     :     0.013942  d :     0.107374
      dxz     :     0.011829
      dyz     :     0.028211
      dx2y2   :     0.021518
      dxy     :     0.031874
      f0      :     0.000745  f :     0.019787
      f+1     :     0.002596
      f-1     :     0.003014
      f+2     :     0.004336
      f-2     :     0.001721
      f+3     :     0.001731
      f-3     :     0.005644
 89 H s       :     0.625114  s :     0.625114
      pz      :     0.108785  p :     0.437349
      px      :     0.205592
      py      :     0.122972
      dz2     :     0.008495  d :     0.102936
      dxz     :     0.028199
      dyz     :     0.006586
      dx2y2   :     0.033038
      dxy     :     0.026617
 90 H s       :     0.608537  s :     0.608537
      pz      :     0.172815  p :     0.434282
      px      :     0.097427
      py      :     0.164040
      dz2     :     0.027715  d :     0.101684
      dxz     :     0.013737
      dyz     :     0.025244
      dx2y2   :     0.016455
      dxy     :     0.018533
 91 O s       :     3.185758  s :     3.185758
      pz      :     1.502844  p :     4.435709
      px      :     1.449714
      py      :     1.483151
      dz2     :     0.006868  d :     0.103361
      dxz     :     0.029676
      dyz     :     0.023151
      dx2y2   :     0.024566
      dxy     :     0.019101
      f0      :     0.002262  f :     0.018064
      f+1     :     0.001913
      f-1     :     0.000767
      f+2     :     0.003363
      f-2     :     0.003470
      f+3     :     0.003748
      f-3     :     0.002542
 92 H s       :     0.577855  s :     0.577855
      pz      :     0.152243  p :     0.455043
      px      :     0.196862
      py      :     0.105939
      dz2     :     0.022842  d :     0.094124
      dxz     :     0.021831
      dyz     :     0.013989
      dx2y2   :     0.016693
      dxy     :     0.018768
 93 H s       :     0.617743  s :     0.617743
      pz      :     0.108968  p :     0.373392
      px      :     0.105957
      py      :     0.158466
      dz2     :     0.017077  d :     0.099143
      dxz     :     0.010884
      dyz     :     0.022499
      dx2y2   :     0.026006
      dxy     :     0.022677
 94 O s       :     3.185906  s :     3.185906
      pz      :     1.530850  p :     4.449371
      px      :     1.612768
      py      :     1.305754
      dz2     :     0.029747  d :     0.106116
      dxz     :     0.007422
      dyz     :     0.027542
      dx2y2   :     0.023817
      dxy     :     0.017589
      f0      :     0.005588  f :     0.020062
      f+1     :     0.000494
      f-1     :     0.000766
      f+2     :     0.003786
      f-2     :     0.004806
      f+3     :     0.002446
      f-3     :     0.002175
 95 H s       :     0.609068  s :     0.609068
      pz      :     0.156916  p :     0.435413
      px      :     0.144135
      py      :     0.134362
      dz2     :     0.018705  d :     0.096310
      dxz     :     0.015167
      dyz     :     0.020533
      dx2y2   :     0.021979
      dxy     :     0.019926
 96 H s       :     0.615059  s :     0.615059
      pz      :     0.112912  p :     0.397942
      px      :     0.107870
      py      :     0.177161
      dz2     :     0.012596  d :     0.097132
      dxz     :     0.004409
      dyz     :     0.031654
      dx2y2   :     0.019940
      dxy     :     0.028533
 97 O s       :     3.148203  s :     3.148203
      pz      :     1.495499  p :     4.362305
      px      :     1.435111
      py      :     1.431695
      dz2     :     0.008741  d :     0.096420
      dxz     :     0.018096
      dyz     :     0.032488
      dx2y2   :     0.010859
      dxy     :     0.026235
      f0      :     0.002681  f :     0.018395
      f+1     :     0.002027
      f-1     :     0.003072
      f+2     :     0.001639
      f-2     :     0.005109
      f+3     :     0.001325
      f-3     :     0.002542
 98 H s       :     0.619087  s :     0.619087
      pz      :     0.153021  p :     0.368380
      px      :     0.098112
      py      :     0.117247
      dz2     :     0.027319  d :     0.099838
      dxz     :     0.019490
      dyz     :     0.023657
      dx2y2   :     0.016780
      dxy     :     0.012592
 99 H s       :     0.624994  s :     0.624994
      pz      :     0.125397  p :     0.406794
      px      :     0.153326
      py      :     0.128071
      dz2     :     0.012988  d :     0.113204
      dxz     :     0.024361
      dyz     :     0.017107
      dx2y2   :     0.035914
      dxy     :     0.022834
100 O s       :     3.236694  s :     3.236694
      pz      :     1.555380  p :     4.516245
      px      :     1.345880
      py      :     1.614985
      dz2     :     0.004210  d :     0.070014
      dxz     :     0.030642
      dyz     :     0.012121
      dx2y2   :     0.011026
      dxy     :     0.012015
      f0      :     0.002521  f :     0.016643
      f+1     :     0.002933
      f-1     :     0.001098
      f+2     :     0.003629
      f-2     :     0.003831
      f+3     :     0.001705
      f-3     :     0.000927
101 H s       :     0.623337  s :     0.623337
      pz      :     0.144662  p :     0.366502
      px      :     0.101272
      py      :     0.120568
      dz2     :     0.021960  d :     0.094798
      dxz     :     0.020968
      dyz     :     0.018878
      dx2y2   :     0.018320
      dxy     :     0.014671
102 H s       :     0.607630  s :     0.607630
      pz      :     0.131251  p :     0.404980
      px      :     0.165967
      py      :     0.107761
      dz2     :     0.012797  d :     0.087697
      dxz     :     0.026073
      dyz     :     0.008184
      dx2y2   :     0.019266
      dxy     :     0.021376
103 O s       :     3.192281  s :     3.192281
      pz      :     1.442904  p :     4.489252
      px      :     1.518539
      py      :     1.527810
      dz2     :     0.007775  d :     0.103284
      dxz     :     0.022925
      dyz     :     0.039442
      dx2y2   :     0.019692
      dxy     :     0.013451
      f0      :     0.002081  f :     0.015951
      f+1     :     0.000560
      f-1     :     0.003323
      f+2     :     0.005008
      f-2     :     0.001504
      f+3     :     0.001622
      f-3     :     0.001855
104 H s       :     0.592147  s :     0.592147
      pz      :     0.129606  p :     0.471768
      px      :     0.229534
      py      :     0.112628
      dz2     :     0.016558  d :     0.092393
      dxz     :     0.023724
      dyz     :     0.008483
      dx2y2   :     0.021748
      dxy     :     0.021881
105 H s       :     0.615884  s :     0.615884
      pz      :     0.158435  p :     0.431455
      px      :     0.094495
      py      :     0.178525
      dz2     :     0.028212  d :     0.097951
      dxz     :     0.016317
      dyz     :     0.024635
      dx2y2   :     0.014232
      dxy     :     0.014555
106 O s       :     3.158868  s :     3.158868
      pz      :     1.611418  p :     4.364767
      px      :     1.437364
      py      :     1.315986
      dz2     :     0.011266  d :     0.103990
      dxz     :     0.022032
      dyz     :     0.008015
      dx2y2   :     0.018829
      dxy     :     0.043849
      f0      :     0.002890  f :     0.024857
      f+1     :     0.000999
      f-1     :     0.001896
      f+2     :     0.002245
      f-2     :     0.003094
      f+3     :     0.008578
      f-3     :     0.005155
107 H s       :     0.618353  s :     0.618353
      pz      :     0.118400  p :     0.394241
      px      :     0.141862
      py      :     0.133979
      dz2     :     0.010935  d :     0.102266
      dxz     :     0.014551
      dyz     :     0.021504
      dx2y2   :     0.027729
      dxy     :     0.027547
108 H s       :     0.619122  s :     0.619122
      pz      :     0.116368  p :     0.371484
      px      :     0.141468
      py      :     0.113647
      dz2     :     0.012015  d :     0.100951
      dxz     :     0.017072
      dyz     :     0.018699
      dx2y2   :     0.027851
      dxy     :     0.025314
109 O s       :     3.180402  s :     3.180402
      pz      :     1.437641  p :     4.387783
      px      :     1.525508
      py      :     1.424634
      dz2     :     0.024700  d :     0.103195
      dxz     :     0.010670
      dyz     :     0.025070
      dx2y2   :     0.016524
      dxy     :     0.026232
      f0      :     0.002532  f :     0.021635
      f+1     :     0.003800
      f-1     :     0.005407
      f+2     :     0.001077
      f-2     :     0.002974
      f+3     :     0.003828
      f-3     :     0.002017
110 H s       :     0.603563  s :     0.603563
      pz      :     0.080815  p :     0.348093
      px      :     0.130549
      py      :     0.136728
      dz2     :     0.010019  d :     0.093027
      dxz     :     0.010107
      dyz     :     0.016875
      dx2y2   :     0.030008
      dxy     :     0.026018
111 H s       :     0.622697  s :     0.622697
      pz      :     0.166898  p :     0.376902
      px      :     0.109555
      py      :     0.100450
      dz2     :     0.035491  d :     0.101948
      dxz     :     0.027892
      dyz     :     0.024616
      dx2y2   :     0.006086
      dxy     :     0.007863
112 O s       :     3.170092  s :     3.170092
      pz      :     1.601806  p :     4.425732
      px      :     1.273330
      py      :     1.550597
      dz2     :     0.014680  d :     0.097057
      dxz     :     0.026045
      dyz     :     0.006198
      dx2y2   :     0.030859
      dxy     :     0.019275
      f0      :     0.002396  f :     0.018388
      f+1     :     0.000405
      f-1     :     0.001514
      f+2     :     0.003881
      f-2     :     0.004340
      f+3     :     0.001102
      f-3     :     0.004750
113 H s       :     0.623946  s :     0.623946
      pz      :     0.130476  p :     0.381951
      px      :     0.135483
      py      :     0.115993
      dz2     :     0.016468  d :     0.103537
      dxz     :     0.029071
      dyz     :     0.008187
      dx2y2   :     0.021307
      dxy     :     0.028504
114 H s       :     0.615853  s :     0.615853
      pz      :     0.125114  p :     0.363987
      px      :     0.124854
      py      :     0.114018
      dz2     :     0.015982  d :     0.097734
      dxz     :     0.026122
      dyz     :     0.009638
      dx2y2   :     0.020532
      dxy     :     0.025461
115 O s       :     3.195879  s :     3.195879
      pz      :     1.463887  p :     4.378489
      px      :     1.504012
      py      :     1.410590
      dz2     :     0.014634  d :     0.107704
      dxz     :     0.022830
      dyz     :     0.043914
      dx2y2   :     0.005967
      dxy     :     0.020360
      f0      :     0.003251  f :     0.022327
      f+1     :     0.002258
      f-1     :     0.004413
      f+2     :     0.002731
      f-2     :     0.006990
      f+3     :     0.000728
      f-3     :     0.001955
116 H s       :     0.601027  s :     0.601027
      pz      :     0.139834  p :     0.354359
      px      :     0.093943
      py      :     0.120582
      dz2     :     0.024213  d :     0.094698
      dxz     :     0.015307
      dyz     :     0.024730
      dx2y2   :     0.015608
      dxy     :     0.014840
117 H s       :     0.618614  s :     0.618614
      pz      :     0.128201  p :     0.375821
      px      :     0.138511
      py      :     0.109109
      dz2     :     0.016705  d :     0.101561
      dxz     :     0.021913
      dyz     :     0.017540
      dx2y2   :     0.027460
      dxy     :     0.017943
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 


                      *****************************
                      * 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      6.3760     6.0000    -0.3760     3.6220     3.6220     0.0000
  1 H      0.8296     1.0000     0.1704     0.9938     0.9938     0.0000
  2 H      0.7399     1.0000     0.2601     0.9433     0.9433    -0.0000
  3 C      6.3735     6.0000    -0.3735     3.6222     3.6222     0.0000
  4 H      0.8497     1.0000     0.1503     1.0077     1.0077     0.0000
  5 H      0.8510     1.0000     0.1490     0.9753     0.9753     0.0000
  6 C      5.7885     6.0000     0.2115     2.8886     2.8886    -0.0000
  7 H      0.8411     1.0000     0.1589     0.9552     0.9552     0.0000
  8 H      0.7990     1.0000     0.2010     0.9713     0.9713    -0.0000
  9 C      6.5989     6.0000    -0.5989     3.9285     3.9285    -0.0000
 10 H      0.7576     1.0000     0.2424     0.8941     0.8941    -0.0000
 11 H      0.7277     1.0000     0.2723     0.9220     0.9220    -0.0000
 12 O      8.5239     8.0000    -0.5239     1.8746     1.8746     0.0000
 13 H      0.7077     1.0000     0.2923     0.9336     0.9336    -0.0000
 14 O      8.5627     8.0000    -0.5627     1.8318     1.8318    -0.0000
 15 H      0.7567     1.0000     0.2433     0.9525     0.9525    -0.0000
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536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0647 B(  0-C ,  2-H ) :   0.9513 B(  0-C ,  3-C ) :   0.6495 
B(  0-C , 14-O ) :   0.7690 B(  3-C ,  4-H ) :   1.0024 B(  3-C ,  5-H ) :   1.0309 
B(  3-C ,  6-C ) :   0.6389 B(  3-C ,  9-C ) :   0.1677 B(  6-C ,  7-H ) :   0.9460 
B(  6-C ,  8-H ) :   0.9795 B(  6-C ,  9-C ) :   0.5305 B(  9-C , 10-H ) :   1.0419 
B(  9-C , 11-H ) :   0.9747 B(  9-C , 12-O ) :   0.8920 B(  9-C , 70-O ) :   0.1264 
B( 12-O , 13-H ) :   0.9378 B( 14-O , 15-H ) :   0.9219 B( 16-O , 17-H ) :   0.9607 
B( 16-O , 18-H ) :   0.9257 B( 19-O , 20-H ) :   0.9449 B( 19-O , 21-H ) :   0.9438 
B( 22-O , 23-H ) :   0.8835 B( 22-O , 24-H ) :   0.9014 B( 25-O , 26-H ) :   0.9918 
B( 25-O , 27-H ) :   0.9350 B( 25-O ,115-O ) :   0.1063 B( 28-O , 29-H ) :   0.8680 
B( 28-O , 30-H ) :   0.9643 B( 31-O , 32-H ) :   0.9373 B( 31-O , 33-H ) :   0.8557 
B( 34-O , 35-H ) :   0.8820 B( 34-O , 36-H ) :   0.9327 B( 37-O , 38-H ) :   0.9021 
B( 37-O , 39-H ) :   0.8884 B( 40-O , 41-H ) :   0.9666 B( 40-O , 42-H ) :   0.8483 
B( 43-O , 44-H ) :   0.9518 B( 43-O , 45-H ) :   0.9195 B( 46-O , 47-H ) :   0.9205 
B( 46-O , 48-H ) :   0.8932 B( 49-O , 50-H ) :   0.9480 B( 49-O , 51-H ) :   0.9570 
B( 52-O , 53-H ) :   0.9259 B( 52-O , 54-H ) :   0.9223 B( 55-O , 56-H ) :   0.8906 
B( 55-O , 57-H ) :   0.9289 B( 58-O , 59-H ) :   0.9931 B( 58-O , 60-H ) :   0.9144 
B( 61-O , 62-H ) :   0.9690 B( 61-O , 63-H ) :   0.9428 B( 64-O , 65-H ) :   0.9267 
B( 64-O , 66-H ) :   0.8580 B( 67-O , 68-H ) :   0.9308 B( 67-O , 69-H ) :   0.9792 
B( 70-O , 71-H ) :   0.9148 B( 70-O , 72-H ) :   0.8848 B( 73-O , 74-H ) :   0.8956 
B( 73-O , 75-H ) :   0.8915 B( 76-O , 77-H ) :   1.0090 B( 76-O , 78-H ) :   0.8962 
B( 79-O , 80-H ) :   0.9654 B( 79-O , 81-H ) :   0.8360 B( 82-O , 83-H ) :   0.9611 
B( 82-O , 84-H ) :   0.9444 B( 85-O , 86-H ) :   0.9383 B( 85-O , 87-H ) :   0.8752 
B( 88-O , 89-H ) :   0.9454 B( 88-O , 90-H ) :   0.8948 B( 91-O , 92-H ) :   0.7705 
B( 91-O , 93-H ) :   0.9079 B( 94-O , 95-H ) :   0.8643 B( 94-O , 96-H ) :   0.9381 
B( 97-O , 98-H ) :   0.9508 B( 97-O , 99-H ) :   0.9359 B(100-O ,101-H ) :   0.9078 
B(100-O ,102-H ) :   0.8781 B(103-O ,104-H ) :   0.8041 B(103-O ,105-H ) :   0.9193 
B(106-O ,107-H ) :   0.9452 B(106-O ,108-H ) :   0.9649 B(109-O ,110-H ) :   0.9244 
B(109-O ,111-H ) :   0.9362 B(112-O ,113-H ) :   0.9583 B(112-O ,114-H ) :   0.9393 
B(115-O ,116-H ) :   0.8849 B(115-O ,117-H ) :   0.9202 

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

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

Total SCF time: 0 days 0 hours 14 min 2 sec 

Total time                  ....     842.105 sec
Sum of individual times     ....     819.426 sec  ( 97.3%)

Fock matrix formation       ....     733.776 sec  ( 87.1%)
  Split-RI-J                ....      59.942 sec  (  8.2% of F)
  Chain of spheres X        ....     622.396 sec  ( 84.8% of F)
  XC integration            ....      41.237 sec  (  5.6% of F)
    Basis function eval.    ....       7.444 sec  ( 18.1% of XC)
    Density eval.           ....      17.239 sec  ( 41.8% of XC)
    XC-Functional eval.     ....       0.323 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.776 sec  ( 23.7% of XC)
Diagonalization             ....      14.072 sec  (  1.7%)
Density matrix formation    ....       2.668 sec  (  0.3%)
Population analysis         ....       4.751 sec  (  0.6%)
Initial guess               ....       7.395 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      15.313 sec  (  1.8%)
SOSCF solution              ....      14.839 sec  (  1.8%)
Grid generation             ....      26.612 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1339.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3069.328515256078
-------------------------   --------------------



           ************************************************************
           *        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                  ...  619
Basis set dimensions             ... 2932
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 ( 31.9 sec)
RI-J gradient            (SHARK) ... done ( 14.3 sec)
COSX-gradient                    ... done (170.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1503 FIXED CARTESIAN COORDINATES
   1   C   :    0.022219165    0.008615372   -0.003821616
   2   H   :    0.000476248   -0.006437970    0.008352602
   3   H   :   -0.030124186   -0.000328076    0.004198202
   4   C   :    0.001828778    0.047690801   -0.024557860
   5   H   :    0.003340816   -0.034003828    0.005949126
   6   H   :   -0.005524489   -0.002327283    0.005099623
   7   C   :    0.006515354   -0.003652776   -0.000829478
   8   H   :   -0.002981747   -0.001409024   -0.006166709
   9   H   :    0.003334144   -0.006003144    0.009668638
  10   C   :    0.000835181   -0.010607453   -0.017619201
  11   H   :   -0.004307308   -0.004580661    0.005952400
  12   H   :   -0.000313247   -0.005632646   -0.003020221
  13   O   :    0.018712873    0.027085485    0.005285222
  14   H   :   -0.017580016   -0.014930588   -0.007877209
  15   O   :   -0.028870632    0.001229178    0.038188913
  16   H   :    0.035023965    0.007826407   -0.017110672
  17   O   :   -0.008055874   -0.021019856    0.006357864
  18   H   :    0.002408727    0.013742293    0.002626205
  19   H   :    0.000320537    0.010725107   -0.021050147
  20   O   :   -0.004120352    0.005618276   -0.007141055
  21   H   :   -0.001298495   -0.010797203   -0.003711695
  22   H   :   -0.001190438    0.000729793    0.012036160
  23   O   :    0.003313691   -0.012786590    0.005564834
  24   H   :    0.009311945   -0.001038919    0.003326634
  25   H   :   -0.001971615    0.010042275   -0.004298510
  26   O   :   -0.010870749   -0.018377068   -0.012754814
  27   H   :    0.001927201    0.000653356    0.000680363
  28   H   :    0.006058479    0.011096456    0.005873310
  29   O   :   -0.037687718    0.001826255    0.002347817
  30   H   :    0.036227357   -0.004607798   -0.000439637
  31   H   :   -0.000712769    0.002129066    0.000642396
  32   O   :    0.025674406   -0.018266702   -0.008931496
  33   H   :   -0.016533176    0.001761559   -0.001729806
  34   H   :   -0.002990975    0.009532951   -0.004138943
  35   O   :    0.008631402   -0.027175358   -0.004386319
  36   H   :    0.002423430    0.011676264    0.003843048
  37   H   :    0.000895269   -0.005596243   -0.003894314
  38   O   :    0.015785503   -0.005127310   -0.021111750
  39   H   :   -0.013647189    0.013776278    0.020600626
  40   H   :    0.001338341   -0.008256933   -0.005970638
  41   O   :    0.022032261    0.013607324    0.011958558
  42   H   :    0.002218633   -0.006891462   -0.001526793
  43   H   :   -0.030308916   -0.001068957   -0.004121093
  44   O   :   -0.000800463    0.011900525    0.013113179
  45   H   :   -0.009253250   -0.014878325   -0.016466821
  46   H   :   -0.001391900   -0.000229870   -0.000490114
  47   O   :    0.001519591   -0.001174608    0.046052791
  48   H   :   -0.001043997   -0.004709136   -0.023156384
  49   H   :   -0.009931553    0.005038789   -0.009014093
  50   O   :   -0.016377211    0.008205878    0.033144421
  51   H   :   -0.003444132   -0.009324040   -0.006506862
  52   H   :    0.020499061    0.000274624   -0.025020002
  53   O   :   -0.032962199    0.012186113   -0.004500516
  54   H   :    0.024684498   -0.008871563    0.007830449
  55   H   :   -0.002853186   -0.006640610   -0.002825755
  56   O   :   -0.005396818   -0.000002139   -0.001498826
  57   H   :    0.004262836   -0.002987344    0.000827871
  58   H   :   -0.000093992    0.011595816   -0.003063451
  59   O   :    0.022326000    0.007011820   -0.036189667
  60   H   :   -0.009670624   -0.006544314    0.019482647
  61   H   :   -0.005953899   -0.000436043    0.004871203
  62   O   :   -0.004110727   -0.032751444   -0.052691058
  63   H   :    0.001741198    0.040586525    0.041694355
  64   H   :   -0.014646433   -0.011859218    0.007803568
  65   O   :   -0.000649709   -0.002192585   -0.014485089
  66   H   :    0.009765997    0.013250787    0.008452336
  67   H   :   -0.001035247    0.002604330    0.009155135
  68   O   :   -0.034190510   -0.005174187   -0.005591090
  69   H   :   -0.009451564   -0.003085355    0.001665518
  70   H   :    0.051694871    0.006210862   -0.003775604
  71   O   :    0.000667856   -0.013431312   -0.008820862
  72   H   :    0.022570902    0.040502138    0.020562246
  73   H   :   -0.009070813   -0.009954187   -0.010922672
  74   O   :    0.003040934   -0.007638780    0.015393840
  75   H   :   -0.000726208    0.014847180    0.002333022
  76   H   :   -0.004522244    0.006846080   -0.005231309
  77   O   :    0.053852528   -0.059254465   -0.011462961
  78   H   :   -0.018049172    0.015249862    0.028703560
  79   H   :   -0.020893820    0.041843363   -0.013917826
  80   O   :    0.001793254    0.000320657    0.013752546
  81   H   :   -0.005351164    0.001013140   -0.005120380
  82   H   :    0.006250400    0.003683936   -0.018405568
  83   O   :   -0.029089096    0.007625680    0.010803169
  84   H   :    0.006511107   -0.013209020    0.007346889
  85   H   :    0.012046762    0.001347280   -0.009710078
  86   O   :   -0.012559285    0.018978062    0.024268221
  87   H   :   -0.013676250   -0.016397824   -0.025427267
  88   H   :    0.013902088   -0.008643383    0.002180047
  89   O   :   -0.011452093    0.002645043    0.007981851
  90   H   :    0.012611192    0.009326650   -0.001718261
  91   H   :   -0.005927811   -0.005721067   -0.008236006
  92   O   :    0.005465509   -0.007466636    0.006337067
  93   H   :   -0.002414350    0.006903374   -0.012896277
  94   H   :   -0.004776635    0.004964701   -0.005677120
  95   O   :    0.001743696    0.004333825    0.004168329
  96   H   :    0.003625695   -0.003438880   -0.006430063
  97   H   :    0.004313618    0.007869097    0.006237651
  98   O   :    0.035353597   -0.024404557    0.027983330
  99   H   :    0.005327582   -0.003523325   -0.008006036
 100   H   :   -0.041541031    0.032826569   -0.031305704
 101   O   :    0.010277799   -0.000405856    0.017344021
 102   H   :    0.009195620    0.001086382   -0.005087329
 103   H   :   -0.027012210    0.004895249   -0.014347115
 104   O   :    0.017428852    0.015119499    0.010740243
 105   H   :    0.002212016   -0.006762862   -0.015680190
 106   H   :   -0.013931807    0.000572314    0.002252555
 107   O   :    0.007379814   -0.008198082   -0.002442823
 108   H   :    0.002673053    0.013816373    0.010641886
 109   H   :    0.007157656   -0.009435717    0.001171967
 110   O   :   -0.010665679   -0.017253622   -0.009912185
 111   H   :    0.002627832    0.003046773    0.000270515
 112   H   :    0.002745254    0.005657327    0.018012410
 113   O   :    0.015639756    0.006683558    0.024787961
 114   H   :   -0.012915473   -0.016743942   -0.016482581
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 394   Q   :   -0.176906604   -0.137909577   -0.081723178
 395   Q   :   -0.117057495    0.168300963    0.181157278
 396   Q   :    0.055831553   -0.297289085    0.032792321
 397   Q   :    0.067481152    0.120513525   -0.205004388
 398   Q   :    0.053153115   -0.060397517    0.252384083
 399   Q   :    0.222420632    0.127882378   -0.191859025
 400   Q   :   -0.274437746   -0.077249096   -0.055517078
 401   Q   :   -0.141513903   -0.072580116   -0.215907249
 402   Q   :    0.059189315   -0.116002829    0.227376798
 403   Q   :    0.077563397    0.188616611   -0.003768979
 404   Q   :   -0.213300715   -0.185734400    0.092653955
 405   Q   :    0.099440825    0.018054440   -0.296593548
 406   Q   :    0.118589609    0.174429808    0.202892689
 407   Q   :   -0.249541397   -0.102639305   -0.155413462
 408   Q   :    0.277424976   -0.045902407   -0.111585406
 409   Q   :   -0.033356400    0.148045077    0.271979492
 410   Q   :    0.018698190   -0.164542640   -0.268468392
 411   Q   :   -0.117440903    0.262646623    0.017573573
 412   Q   :    0.099217809   -0.100339088    0.252142822
 413   Q   :    0.067316006    0.105826483   -0.248814175
 414   Q   :    0.022310829   -0.262136914    0.061363317
 415   Q   :   -0.094083417    0.150169545    0.195111170
 416   Q   :    0.070569634    0.218274077    0.206082850
 417   Q   :    0.129553830   -0.235302999    0.016335999
 418   Q   :   -0.224876435    0.019449202   -0.228569721
 419   Q   :    0.209863364    0.002163403   -0.193463101
 420   Q   :   -0.081264498    0.155631333    0.109948166
 421   Q   :   -0.116792573   -0.155629434    0.064567256
 422   Q   :    0.249574597    0.108265267   -0.006708301
 423   Q   :   -0.122889008   -0.108988707    0.190069300
 424   Q   :   -0.131243764   -0.000497877   -0.185630255
 425   Q   :   -0.148748871    0.182689283   -0.177532402
 426   Q   :    0.109922631   -0.242028479   -0.075757386
 427   Q   :    0.038096031    0.072260241    0.249270769
 428   Q   :   -0.217917673   -0.071291867    0.143208730
 429   Q   :    0.171390016   -0.133622579   -0.117875573
 430   Q   :    0.039675414    0.194489691   -0.010946140
 431   Q   :    0.233328479   -0.174685468    0.025591697
 432   Q   :   -0.194567920    0.033430452   -0.187745897
 433   Q   :   -0.037250709    0.143975677    0.162955293
 434   Q   :   -0.023267681   -0.139228533   -0.231478987
 435   Q   :   -0.054870393    0.273208992    0.053563389
 436   Q   :    0.080272493   -0.129772836    0.180539414
 437   Q   :   -0.257027688   -0.126686575    0.165763454
 438   Q   :   -0.010447578   -0.056623554   -0.285542381
 439   Q   :    0.258700948    0.185476398    0.135807003
 440   Q   :    0.194322821   -0.099934220    0.170509313
 441   Q   :   -0.268288751    0.016913158    0.048909653
 442   Q   :    0.070436013    0.089718047   -0.216561011
 443   Q   :    0.081778374   -0.221609205    0.151777200
 444   Q   :   -0.223046716    0.183797885    0.048213211
 445   Q   :    0.133427814    0.035473326   -0.200643212
 446   Q   :    0.098219276    0.057252136    0.213209419
 447   Q   :    0.090754317   -0.083978376   -0.220811478
 448   Q   :   -0.185653678    0.026825966    0.009105210
 449   Q   :   -0.160246559   -0.191353183    0.040707674
 450   Q   :    0.261615751    0.017216256   -0.069998740
 451   Q   :   -0.091008518    0.176606363    0.033826684
 452   Q   :   -0.135360863    0.118538977   -0.232757171
 453   Q   :   -0.090366502   -0.033332178    0.278599444
 454   Q   :    0.228616049   -0.100493649   -0.043862597
 455   Q   :    0.228585428    0.045520268   -0.129460067
 456   Q   :   -0.045630216   -0.145768640    0.245971950
 457   Q   :   -0.181763241    0.105929793   -0.110149679
 458   Q   :   -0.067774763    0.142157980    0.183166315
 459   Q   :   -0.090954441   -0.210724933   -0.082759881
 460   Q   :    0.163704434    0.075409114   -0.098329023
 461   Q   :    0.253438249    0.051521101    0.092386393
 462   Q   :   -0.129326365   -0.293020148    0.009793712
 463   Q   :   -0.115362303    0.230951020   -0.103534072
 464   Q   :   -0.245116528   -0.022022440    0.112670797
 465   Q   :    0.097090663   -0.143828514   -0.179964616
 466   Q   :    0.147841072    0.179975241    0.082138893
 467   Q   :    0.188943486   -0.047363180    0.219855905
 468   Q   :    0.062276480   -0.041605775   -0.308650553
 469   Q   :   -0.247659863    0.090967190    0.084856502
 470   Q   :   -0.082279626   -0.123843169    0.212016802
 471   Q   :    0.165538448   -0.109503479   -0.203028572
 472   Q   :   -0.073180939    0.237163173   -0.011977783
 473   Q   :   -0.102323803    0.217731546    0.115293457
 474   Q   :   -0.067874094   -0.109057671   -0.234414136
 475   Q   :    0.172181011   -0.109564717    0.115458783
 476   Q   :    0.190210772    0.051829652    0.244269966
 477   Q   :    0.073435820    0.155380071   -0.264018990
 478   Q   :   -0.273431876   -0.210550512    0.017430320
 479   Q   :   -0.133177706   -0.241819831    0.001440539
 480   Q   :    0.045884967    0.166247400   -0.232332689
 481   Q   :    0.091490174    0.082843663    0.219075218
 482   Q   :    0.095305048   -0.154511912   -0.224857710
 483   Q   :   -0.194908112    0.217236524   -0.005962810
 484   Q   :    0.097302882   -0.064696270    0.232996629
 485   Q   :    0.182101462   -0.165950329    0.209491911
 486   Q   :    0.100109037    0.218512306   -0.148629570
 487   Q   :   -0.282988120   -0.062858862   -0.061823365
 488   Q   :    0.094613255   -0.238355219   -0.156532262
 489   Q   :   -0.006402741    0.002995168    0.294074729
 490   Q   :   -0.084672224    0.220186797   -0.134506841
 491   Q   :   -0.124841757    0.234706393   -0.177197844
 492   Q   :    0.228038081    0.078885343    0.167253759
 493   Q   :   -0.099750628   -0.304788208    0.003959495
 494   Q   :    0.073777519   -0.163749008   -0.210215993
 495   Q   :    0.181389992   -0.013652298    0.265568801
 496   Q   :   -0.256019854    0.174664266   -0.050834704
 497   Q   :    0.228449305   -0.053486952   -0.151560777
 498   Q   :   -0.086085951    0.231426279    0.126841976
 499   Q   :   -0.143870838   -0.186859499    0.022854132
 500   Q   :   -0.140975541   -0.160203942   -0.143071255
 501   Q   :   -0.054488435    0.132647288    0.233113580
 502   Q   :    0.187242737    0.026891913   -0.078687762
 503   Q   :    0.059327216   -0.011312105    0.265341637
 504   Q   :   -0.047648545   -0.210781504   -0.166979781
 505   Q   :   -0.008880011    0.227537614   -0.099186981
 506   Q   :   -0.103469302    0.175442531    0.210940885
 507   Q   :   -0.152391557   -0.094938418   -0.178581696
 508   Q   :    0.248063045   -0.084892985   -0.021599195
 509   Q   :    0.199263960    0.164730930   -0.105020030
 510   Q   :   -0.056333369   -0.274455003   -0.121729295
 511   Q   :   -0.147759500    0.099168748    0.220544245
 512   Q   :   -0.182582972   -0.050104458   -0.194341926
 513   Q   :    0.105673244    0.247092497    0.073575412
 514   Q   :    0.078055632   -0.187126626    0.135514321
 515   Q   :   -0.207510411    0.147671147   -0.064609128
 516   Q   :    0.061469271   -0.233735590    0.099739311
 517   Q   :    0.144166083    0.088487706   -0.032899625
 518   Q   :    0.200095312    0.155640033    0.106149899
 519   Q   :   -0.207536170    0.081272090   -0.167407282
 520   Q   :   -0.002880972   -0.235794224    0.081386611
 521   Q   :    0.227166581   -0.073456456   -0.077944699
 522   Q   :   -0.073564799    0.189029173    0.173668599
 523   Q   :   -0.151689303   -0.114521104   -0.103609147
 524   Q   :   -0.100848888   -0.016943719    0.281943697
 525   Q   :   -0.104732660   -0.133942882   -0.232576186
 526   Q   :    0.207181691    0.157082251   -0.056600025
 527   Q   :   -0.051130298   -0.272430482    0.095503347
 528   Q   :    0.040967812    0.213552718    0.212930797
 529   Q   :    0.004223162    0.067409725   -0.323296354
 530   Q   :    0.229346403   -0.135513396   -0.036383669
 531   Q   :   -0.108542313    0.232347154   -0.181111024
 532   Q   :   -0.117624422   -0.085165709    0.210933973
 533   Q   :   -0.059025001   -0.230701052   -0.196514941
 534   Q   :   -0.084296864    0.238966998   -0.017109742
 535   Q   :    0.134107839   -0.027137063    0.199585798
 536   Q   :   -0.070406360   -0.262793524   -0.111099681
 537   Q   :   -0.017505063    0.236778787   -0.149755135
 538   Q   :    0.082416566    0.024557475    0.253271431
 539   Q   :    0.176647675    0.122912693   -0.168500399
 540   Q   :    0.057447544   -0.213233726    0.136960064
 541   Q   :   -0.228314305    0.087955531    0.027129163
 542   Q   :    0.232499670   -0.098543946   -0.125269576
 543   Q   :   -0.148651817   -0.081626579    0.198202206
 544   Q   :   -0.080474943    0.188216909   -0.080491821
 545   Q   :   -0.088148205   -0.094186542    0.223298650
 546   Q   :    0.110535233   -0.139606551   -0.212863984
 547   Q   :   -0.028604589    0.223617102   -0.010405140
 548   Q   :   -0.184190256    0.205766318   -0.024937270
 549   Q   :   -0.020378784   -0.265413618   -0.083823882
 550   Q   :    0.210353806    0.058160159    0.092235850
 551   Q   :    0.120824096   -0.222245556   -0.042543849
 552   Q   :   -0.199852382    0.106788441   -0.142937542
 553   Q   :    0.067686384    0.119420390    0.191128914
 554   Q   :    0.138928514   -0.186691309    0.153491640
 555   Q   :    0.083206288    0.141840474   -0.189853596
 556   Q   :   -0.213068180    0.050200694    0.036113546
 557   Q   :    0.269660319   -0.075376940   -0.016635454
 558   Q   :   -0.214811510   -0.063539801   -0.203736570
 559   Q   :   -0.054347963    0.138356289    0.215100095
 560   Q   :   -0.201014735    0.016016442    0.164877779
 561   Q   :    0.137552286    0.221466217   -0.133214808
 562   Q   :    0.067888923   -0.235707435   -0.016402433
 563   Q   :    0.064603148    0.183687565   -0.219788067
 564   Q   :   -0.257408591   -0.181816952   -0.020632331
 565   Q   :    0.200437598   -0.004520159    0.243426187
 566   Q   :   -0.143109344   -0.212356595   -0.104983233
 567   Q   :   -0.107892917    0.216136537    0.145944632
 568   Q   :    0.251510713   -0.007185046   -0.041408966
 569   Q   :   -0.227324983   -0.141405308   -0.037551481
 570   Q   :    0.175486409    0.106385699   -0.179289833
 571   Q   :    0.047582538    0.031098668    0.211645745
 572   Q   :   -0.138561156    0.143648369   -0.171972654
 573   Q   :    0.109171668   -0.212359830   -0.004225900
 574   Q   :    0.026656164    0.065057914    0.179497569
 575   Q   :    0.156450647    0.109999137   -0.199660658
 576   Q   :   -0.246897288   -0.059673726   -0.024188709
 577   Q   :    0.088071206   -0.056200002    0.223408590
 578   Q   :   -0.251052939   -0.013889764   -0.191196287
 579   Q   :    0.273029889    0.014331251   -0.107700364
 580   Q   :   -0.027736871   -0.003811025    0.290469337
 581   Q   :    0.144103049    0.102115613   -0.222206416
 582   Q   :   -0.292608300   -0.092982415   -0.058360240
 583   Q   :    0.145187877   -0.016654732    0.288745800
 584   Q   :   -0.200338044    0.004106649   -0.180283369
 585   Q   :    0.244484608   -0.109116857   -0.007706772
 586   Q   :   -0.058086597    0.105165750    0.184096354
 587   Q   :    0.089216812    0.105578666    0.209637526
 588   Q   :   -0.187984763    0.090646583   -0.169946582
 589   Q   :    0.102422492   -0.178988788   -0.031312096
 590   Q   :   -0.193825879   -0.083768753    0.123474321
 591   Q   :    0.023178645    0.115897871   -0.226160513
 592   Q   :    0.177941260   -0.031654300    0.098403981
 593   Q   :    0.169613541   -0.221463355    0.068058989
 594   Q   :   -0.039307074    0.086892638   -0.262351373
 595   Q   :   -0.116106036    0.133035884    0.194108137
 596   Q   :    0.001542091    0.158564122   -0.244123075
 597   Q   :    0.130782758   -0.225861888    0.036852274
 598   Q   :   -0.121789260    0.066483757    0.201648707
 599   Q   :    0.056599844    0.274475892   -0.020102948
 600   Q   :   -0.243127383   -0.114273905   -0.000907026
 601   Q   :    0.187396895   -0.153886223    0.022236085
 602   Q   :    0.117005335   -0.243668600   -0.078421493
 603   Q   :    0.027810283    0.234872000   -0.193755128
 604   Q   :   -0.129227862    0.010069579    0.268185542
 605   Q   :   -0.201110450   -0.182104799   -0.015879912
 606   Q   :    0.178908869    0.069791410    0.187602638
 607   Q   :    0.019017325    0.109364026   -0.167269528
 608   Q   :   -0.025262773   -0.200472306    0.174049168
 609   Q   :    0.194343244    0.126136576   -0.104878872
 610   Q   :   -0.175763327    0.074750611   -0.072231258
 611   Q   :    0.198887581   -0.142853859    0.124427818
 612   Q   :    0.034568370    0.277765304   -0.067054785
 613   Q   :   -0.236814404   -0.148969201   -0.055791035
 614   Q   :   -0.158203706   -0.001226797    0.201549836
 615   Q   :    0.088829991    0.229938330   -0.142356329
 616   Q   :    0.068614635   -0.221169346   -0.063367077
 617   Q   :    0.221049265   -0.116532675    0.103702325
 618   Q   :   -0.041072724    0.226599213   -0.127393640
 619   Q   :   -0.185187329   -0.103500754    0.030945912

Difference to translation invariance:
           :   -0.0002405162    0.0007053969    0.0008369024

Difference to rotation invariance:
           :    0.0066279038   -0.0233245341    0.0103773433

Norm of the cartesian gradient     ...    6.1397248480
RMS gradient                       ...    0.1424764078
MAX gradient                       ...    0.3263881229

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

Total SCF gradient time            ...      268.442 sec

One electron gradient       ....      31.886 sec  ( 11.9%)
RI-J Coulomb gradient       ....      14.263 sec  (  5.3%)
COSX gradient               ....     170.749 sec  ( 63.6%)
XC gradient                 ....      20.597 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 979.9 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                                         ... final003.orca.gbw
Electron density                                ... final003.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.154641, 20.935095 19.012820)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.42445      -0.83653       1.17341
Nuclear contribution   :      3.31272       2.64725     -19.44624
                        -----------------------------------------
Total Dipole Moment    :      2.88827       1.81072     -18.27283
                        -----------------------------------------
Magnitude (a.u.)       :     18.58809
Magnitude (Debye)      :     47.24717



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001603     0.001392     0.001115 
Rotational constants in MHz :    48.042474    41.720674    33.431018 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    11.561803     6.232796   -13.152717 
x,y,z [Debye]:    29.387769    15.842508   -33.431551 

 

Timings for individual modules:

Sum of individual times         ...     1135.835 sec (=  18.931 min)
GTO integral calculation        ...       15.643 sec (=   0.261 min)   1.4 %
SCF iterations                  ...      847.130 sec (=  14.119 min)  74.6 %
SCF Gradient evaluation         ...      273.063 sec (=   4.551 min)  24.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 19 minutes 4 seconds 485 msec
