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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final080.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  11.08  12.37  12.02  #1
| 28>   H  10.95  11.63  12.81  #2
| 29>   H  10.57  13.29  12.28  #3
| 30>   C  10.43  11.94  10.73  #4
| 31>   H  9.35  11.91  11.04  #5
| 32>   H  10.49  12.81  10.05  #6
| 33>   C  11.02  10.62  10.08  #7
| 34>   H  12.07  10.82  10.14  #8
| 35>   H  10.83  10.65  8.96  #9
| 36>   C  10.65  9.27  10.66  #10
| 37>   H  11.15  9.07  11.62  #11
| 38>   H  10.89  8.49  9.91  #12
| 39>   O  9.29  9.12  10.92  #13
| 40>   H  8.78  9.15  10.13  #14
| 41>   O  12.54  12.6  11.88  #15
| 42>   H  12.99  11.92  12.4  #16
| 43>   O  9.23  6.91  12.62  #17
| 44>   H  9.03  7.62  12  #18
| 45>   H  10.15  7.2  12.96  #19
| 46>   O  12.93  14.74  10.21  #20
| 47>   H  13.15  14.25  9.41  #21
| 48>   H  12.6  14.01  10.75  #22
| 49>   O  15.56  12.64  12.64  #23
| 50>   H  15.7  12.42  13.56  #24
| 51>   H  14.73  13.17  12.73  #25
| 52>   O  9.33  11.96  14.6  #26
| 53>   H  9.77  11.91  15.48  #27
| 54>   H  8.39  12.3  14.62  #28
| 55>   O  14.02  10.99  8.54  #29
| 56>   H  14.87  10.56  8.79  #30
| 57>   H  13.96  10.91  7.55  #31
| 58>   O  10.98  5.8  8.99  #32
| 59>   H  11.8  5.97  9.44  #33
| 60>   H  11.22  5.21  8.26  #34
| 61>   O  11.13  15.82  13.04  #35
| 62>   H  11.67  15.17  13.48  #36
| 63>   H  10.68  16.31  13.83  #37
| 64>   O  13.09  13.4  7.59  #38
| 65>   H  13.67  12.74  8.03  #39
| 66>   H  13.37  13.65  6.67  #40
| 67>   O  8.33  8.91  15.12  #41
| 68>   H  8.63  9.72  14.65  #42
| 69>   H  8.28  8.32  14.38  #43
| 70>   O  10.19  8.01  7.09  #44
| 71>   H  10.62  7.49  7.8  #45
| 72>   H  10.59  7.54  6.31  #46
| 73>   O  17.87  13.13  11.2  #47
| 74>   H  17.94  13.95  10.64  #48
| 75>   H  17  13.2  11.6  #49
| 76>   O  14.16  15.15  12.93  #50
| 77>   H  15.05  15.39  13.14  #51
| 78>   H  13.93  15.13  11.98  #52
| 79>   O  9.28  14.44  16.41  #53
| 80>   H  8.58  14.17  15.83  #54
| 81>   H  10.06  14.71  15.89  #55
| 82>   O  11.83  14.17  15.09  #56
| 83>   H  12.68  14.45  15.41  #57
| 84>   H  11.82  13.2  15.15  #58
| 85>   O  11.28  16.8  10.64  #59
| 86>   H  11.22  16.56  11.57  #60
| 87>   H  11.58  15.97  10.3  #61
| 88>   O  7.02  8.88  8.95  #62
| 89>   H  6.15  9.16  9.28  #63
| 90>   H  7.35  9.56  8.36  #64
| 91>   O  10.27  12.56  7.16  #65
| 92>   H  11.15  12.38  7.52  #66
| 93>   H  9.65  11.91  7.46  #67
| 94>   O  11.28  11.8  16.7  #68
| 95>   H  11.2  12.47  17.39  #69
| 96>   H  10.78  11.15  17.19  #70
| 97>   O  15.2  10.14  11.51  #71
| 98>   H  15.71  10.01  10.67  #72
| 99>   H  15.49  10.91  11.98  #73
|100>   O  16.21  11.54  15.12  #74
|101>   H  16.5  12.23  15.83  #75
|102>   H  15.48  11.13  15.57  #76
|103>   O  9.02  4.4  10.85  #77
|104>   H  8.87  4.98  11.58  #78
|105>   H  9.63  4.93  10.25  #79
|106>   O  6.96  13.35  14.93  #80
|107>   H  6.89  14.12  14.27  #81
|108>   H  6.4  13.69  15.64  #82
|109>   O  8.74  10.25  7.41  #83
|110>   H  8.55  10.45  6.5  #84
|111>   H  9.47  9.64  7.41  #85
|112>   O  14.27  10.44  5.82  #86
|113>   H  14.9  11.12  5.54  #87
|114>   H  13.38  10.63  5.41  #88
|115>   O  17.01  12.71  7.98  #89
|116>   H  16.73  11.95  8.62  #90
|117>   H  16.84  13.6  8.4  #91
|118>   O  16.72  10.14  8.87  #92
|119>   H  16.68  9.72  8  #93
|120>   H  17.6  9.83  9.24  #94
|121>   O  6.32  8.34  12.71  #95
|122>   H  6.8  7.54  12.83  #96
|123>   H  6.15  8.33  11.75  #97
|124>   O  11.79  7.13  14.21  #98
|125>   H  11.22  7.46  14.93  #99
|126>   H  12.54  7.68  13.96  #100
|127>   Q  0.6645  2.95$  12.08$  13.16$
|128>   Q  0.6645  4.42$  11.74$  13.42$
|129>   Q  -1.3290  3.68$  12.08$  13.61$
|130>   Q  0.6645  7.81$  8.55$  0.98$
|131>   Q  0.6645  7.19$  9.57$  0.04$
|132>   Q  -1.3290  7.14$  8.92$  0.58$
|133>   Q  0.6645  14.32$  21.01$  9.24$
|134>   Q  0.6645  14.23$  19.58$  9.87$
|135>   Q  -1.3290  14.29$  20.16$  9.22$
|136>   Q  0.6645  13.97$  9.97$  16.98$
|137>   Q  0.6645  13.36$  11.21$  16.62$
|138>   Q  -1.3290  14.02$  10.72$  16.73$
|139>   Q  0.6645  14.53$  18.56$  4.96$
|140>   Q  0.6645  15.86$  19.1$  4.4$
|141>   Q  -1.3290  15.07$  18.81$  4.36$
|142>   Q  0.6645  7.8$  19.35$  7.58$
|143>   Q  0.6645  8.96$  18.61$  6.76$
|144>   Q  -1.3290  8.38$  18.74$  7.39$
|145>   Q  0.6645  16.32$  0.86$  14.35$
|146>   Q  0.6645  15.04$  1.24$  13.54$
|147>   Q  -1.3290  15.86$  1.31$  13.77$
|148>   Q  0.6645  18.59$  10.46$  13.43$
|149>   Q  0.6645  17.42$  10.47$  14.32$
|150>   Q  -1.3290  18.09$  10.15$  14.01$
|151>   Q  0.6645  15.92$  9.33$  20.14$
|152>   Q  0.6645  15.73$  7.93$  19.6$
|153>   Q  -1.3290  15.94$  8.74$  19.56$
|154>   Q  0.6645  21.63$  9.67$  16.3$
|155>   Q  0.6645  20.57$  9.94$  15.48$
|156>   Q  -1.3290  21.28$  9.61$  15.6$
|157>   Q  0.6645  9.08$  -0.64$  16.26$
|158>   Q  0.6645  9.93$  0.55$  15.69$
|159>   Q  -1.3290  9.59$  0.03$  16.28$
|160>   Q  0.6645  9.4$  7.02$  2.45$
|161>   Q  0.6645  8.7$  7.01$  3.73$
|162>   Q  -1.3290  9.27$  6.78$  3.23$
|163>   Q  0.6645  3.99$  15.24$  10.93$
|164>   Q  0.6645  4.89$  14.42$  10.01$
|165>   Q  -1.3290  4.41$  14.56$  10.69$
|166>   Q  0.6645  7.61$  17.6$  18.16$
|167>   Q  0.6645  8.97$  17.23$  17.6$
|168>   Q  -1.3290  8.47$  17.59$  18.15$
|169>   Q  0.6645  6.07$  9.43$  15.29$
|170>   Q  0.6645  4.64$  8.96$  15.87$
|171>   Q  -1.3290  5.35$  9.42$  15.79$
|172>   Q  0.6645  2.35$  11.58$  15.41$
|173>   Q  0.6645  1.56$  11.12$  16.61$
|174>   Q  -1.3290  1.75$  11.63$  15.96$
|175>   Q  0.6645  6.31$  2.57$  10.42$
|176>   Q  0.6645  7.19$  3.71$  10.55$
|177>   Q  -1.3290  6.47$  3.39$  10.44$
|178>   Q  0.6645  14.7$  17.65$  10.99$
|179>   Q  0.6645  13.19$  17.42$  10.75$
|180>   Q  -1.3290  13.9$  17.86$  10.96$
|181>   Q  0.6645  3.27$  15.86$  6$
|182>   Q  0.6645  2.43$  15.2$  4.81$
|183>   Q  -1.3290  2.93$  15.8$  5.2$
|184>   Q  0.6645  2.79$  13.04$  10.72$
|185>   Q  0.6645  1.42$  13.23$  11.61$
|186>   Q  -1.3290  2.03$  12.78$  11.17$
|187>   Q  0.6645  12.6$  2.73$  11.99$
|188>   Q  0.6645  12.88$  4$  12.75$
|189>   Q  -1.3290  13.06$  3.37$  12.24$
|190>   Q  0.6645  9.49$  18.72$  9.26$
|191>   Q  0.6645  10.35$  18.64$  10.55$
|192>   Q  -1.3290  9.72$  18.89$  10.05$
|193>   Q  0.6645  6.22$  7.05$  4.35$
|194>   Q  0.6645  7.05$  7.04$  5.61$
|195>   Q  -1.3290  6.89$  7.24$  4.8$
|196>   Q  0.6645  16.54$  17.63$  18.21$
|197>   Q  0.6645  15.42$  18.54$  17.61$
|198>   Q  -1.3290  15.89$  17.85$  17.69$
|199>   Q  0.6645  17.18$  16.81$  11.75$
|200>   Q  0.6645  17.13$  18.24$  11.24$
|201>   Q  -1.3290  17.03$  17.43$  11.16$
|202>   Q  0.6645  14.85$  5.59$  7.66$
|203>   Q  0.6645  15.17$  7.12$  7.65$
|204>   Q  -1.3290  15.01$  6.37$  8$
|205>   Q  0.6645  18.53$  6.63$  6.77$
|206>   Q  0.6645  17.87$  6.17$  5.47$
|207>   Q  -1.3290  18.35$  6.66$  5.94$
|208>   Q  0.6645  5.89$  10.57$  17.21$
|209>   Q  0.6645  6.72$  11.62$  18$
|210>   Q  -1.3290  6.13$  11.02$  17.9$
|211>   Q  0.6645  14.15$  7.76$  1.84$
|212>   Q  0.6645  14.89$  8.29$  3.02$
|213>   Q  -1.3290  14.45$  7.71$  2.58$
|214>   Q  0.6645  6.51$  1.17$  13.41$
|215>   Q  0.6645  7.9$  1.64$  12.96$
|216>   Q  -1.3290  7.16$  1.72$  13.36$
|217>   Q  0.6645  3.29$  19.83$  9.47$
|218>   Q  0.6645  4.54$  18.91$  9.27$
|219>   Q  -1.3290  4.14$  19.62$  9.47$
|220>   Q  0.6645  8.87$  6.46$  15.38$
|221>   Q  0.6645  9.6$  5.4$  16.16$
|222>   Q  -1.3290  9.45$  6.19$  15.9$
|223>   Q  0.6645  7.55$  7.16$  21.05$
|224>   Q  0.6645  7.45$  7.56$  19.48$
|225>   Q  -1.3290  7.7$  7.1$  20.17$
|226>   Q  0.6645  16.19$  13.07$  5.96$
|227>   Q  0.6645  15.78$  13.23$  4.57$
|228>   Q  -1.3290  15.97$  12.77$  5.23$
|229>   Q  0.6645  14.31$  11.82$  18.2$
|230>   Q  0.6645  13.21$  11.85$  19.2$
|231>   Q  -1.3290  13.94$  12.08$  18.87$
|232>   Q  0.6645  11.86$  6.61$  19.3$
|233>   Q  0.6645  13.51$  6.79$  19.2$
|234>   Q  -1.3290  12.64$  6.95$  19.46$
|235>   Q  0.6645  13.03$  11.69$  3.43$
|236>   Q  0.6645  13.88$  12.19$  2.21$
|237>   Q  -1.3290  13.62$  11.62$  2.81$
|238>   Q  0.6645  14.86$  17.23$  7.05$
|239>   Q  0.6645  14.14$  18.52$  7.38$
|240>   Q  -1.3290  14.34$  17.88$  6.88$
|241>   Q  0.6645  17.03$  16.15$  7.61$
|242>   Q  0.6645  16.87$  15.8$  6.15$
|243>   Q  -1.3290  16.6$  15.94$  6.94$
|244>   Q  0.6645  18.63$  11.07$  3.83$
|245>   Q  0.6645  18.84$  9.64$  3.81$
|246>   Q  -1.3290  18.68$  10.32$  4.2$
|247>   Q  0.6645  9.56$  3.14$  17.35$
|248>   Q  0.6645  8.26$  3.76$  16.63$
|249>   Q  -1.3290  9.1$  3.6$  16.76$
|250>   Q  0.6645  6.78$  0.43$  9.23$
|251>   Q  0.6645  7.43$  0.42$  10.64$
|252>   Q  -1.3290  7.2$  0.77$  9.9$
|253>   Q  0.6645  12.36$  4.45$  5.65$
|254>   Q  0.6645  12.03$  3.13$  6.42$
|255>   Q  -1.3290  11.88$  3.94$  6.15$
|256>   Q  0.6645  3.81$  7.53$  17.86$
|257>   Q  0.6645  3.43$  6.84$  16.63$
|258>   Q  -1.3290  3.37$  7.44$  17.17$
|259>   Q  0.6645  13.3$  9.68$  1.66$
|260>   Q  0.6645  12.63$  9.14$  0.33$
|261>   Q  -1.3290  13.29$  9.29$  0.87$
|262>   Q  0.6645  5.24$  14.19$  3.58$
|263>   Q  0.6645  4.73$  15.66$  3.81$
|264>   Q  -1.3290  5.03$  14.99$  3.35$
|265>   Q  0.6645  5.82$  4.43$  12.1$
|266>   Q  0.6645  5.9$  3.39$  13.03$
|267>   Q  -1.3290  5.69$  4.17$  12.83$
|268>   Q  0.6645  14.21$  15.62$  20.06$
|269>   Q  0.6645  14.66$  14.08$  19.63$
|270>   Q  -1.3290  14.46$  14.78$  20.15$
|271>   Q  0.6645  13.82$  0.59$  14.8$
|272>   Q  0.6645  12.71$  1.57$  14.31$
|273>   Q  -1.3290  13.28$  0.89$  14.26$
|274>   Q  0.6645  10.02$  2.72$  11.38$
|275>   Q  0.6645  10.36$  1.22$  11.31$
|276>   Q  -1.3290  10.17$  1.92$  11.66$
|277>   Q  0.6645  5.47$  4.22$  8.55$
|278>   Q  0.6645  5.63$  5.36$  7.64$
|279>   Q  -1.3290  5.18$  4.85$  8.07$
|280>   Q  0.6645  11.9$  19.19$  16.87$
|281>   Q  0.6645  11.01$  17.88$  16.93$
|282>   Q  -1.3290  11.72$  18.33$  17.05$
|283>   Q  0.6645  11.41$  18.34$  7.43$
|284>   Q  0.6645  11.4$  19.61$  8.44$
|285>   Q  -1.3290  11.59$  19.15$  7.75$
|286>   Q  0.6645  0.78$  7.33$  6.49$
|287>   Q  0.6645  0.42$  8.23$  5.26$
|288>   Q  -1.3290  0.71$  7.55$  5.65$
|289>   Q  0.6645  12.56$  14.76$  1.98$
|290>   Q  0.6645  11.43$  13.8$  2.32$
|291>   Q  -1.3290  11.84$  14.32$  1.84$
|292>   Q  0.6645  3.26$  17.69$  11.61$
|293>   Q  0.6645  3.96$  16.66$  12.52$
|294>   Q  -1.3290  3.87$  17.15$  11.84$
|295>   Q  0.6645  18.97$  10.69$  6.48$
|296>   Q  0.6645  18.65$  11.76$  7.44$
|297>   Q  -1.3290  19.13$  11.18$  7.12$
|298>   Q  0.6645  14.14$  6.1$  10.06$
|299>   Q  0.6645  13.32$  5.09$  10.79$
|300>   Q  -1.3290  13.55$  5.85$  10.6$
|301>   Q  0.6645  12.74$  17.57$  18.83$
|302>   Q  0.6645  12.18$  16.59$  19.92$
|303>   Q  -1.3290  12.72$  17.16$  19.57$
|304>   Q  0.6645  4.08$  14.15$  13.89$
|305>   Q  0.6645  4.74$  15.18$  14.72$
|306>   Q  -1.3290  4.13$  14.92$  14.24$
|307>   Q  0.6645  5.49$  17.69$  7.3$
|308>   Q  0.6645  7.04$  17.37$  7.62$
|309>   Q  -1.3290  6.16$  17.27$  7.63$
|310>   Q  0.6645  7.52$  3.03$  5.1$
|311>   Q  0.6645  6.01$  2.68$  5.12$
|312>   Q  -1.3290  6.8$  2.53$  4.99$
|313>   Q  0.6645  7.31$  16.34$  13.5$
|314>   Q  0.6645  6.51$  16.83$  14.66$
|315>   Q  -1.3290  7.01$  16.3$  14.25$
|316>   Q  0.6645  7.58$  9.26$  4.71$
|317>   Q  0.6645  8.69$  9.94$  4.01$
|318>   Q  -1.3290  8.04$  9.92$  4.51$
|319>   Q  0.6645  10.05$  10.31$  2.05$
|320>   Q  0.6645  10.44$  9.26$  3.1$
|321>   Q  -1.3290  10.1$  9.98$  2.83$
|322>   Q  0.6645  6.5$  2.09$  16.82$
|323>   Q  0.6645  6.85$  2.57$  15.42$
|324>   Q  -1.3290  6.61$  2.65$  16.22$
|325>   Q  0.6645  13.04$  19.37$  12.1$
|326>   Q  0.6645  12.85$  20.71$  12.91$
|327>   Q  -1.3290  12.68$  20.11$  12.34$
|328>   Q  0.6645  11.73$  8.34$  20.47$
|329>   Q  0.6645  11.17$  9.68$  20.36$
|330>   Q  -1.3290  11.4$  9.01$  20.78$
|331>   Q  0.6645  17.13$  5.89$  12.93$
|332>   Q  0.6645  16.42$  4.58$  13.39$
|333>   Q  -1.3290  16.81$  5.13$  12.86$
|334>   Q  0.6645  9.49$  9.84$  18.71$
|335>   Q  0.6645  9.52$  11.39$  19.12$
|336>   Q  -1.3290  9.81$  10.58$  19.03$
|337>   Q  0.6645  19.15$  11.32$  17.65$
|338>   Q  0.6645  18.91$  10.18$  16.69$
|339>   Q  -1.3290  19.24$  10.9$  16.93$
|340>   Q  0.6645  3$  9.07$  3.89$
|341>   Q  0.6645  2.52$  7.71$  4.31$
|342>   Q  -1.3290  2.84$  8.24$  3.8$
|343>   Q  0.6645  10.11$  2.4$  3.56$
|344>   Q  0.6645  10.32$  1.09$  4.39$
|345>   Q  -1.3290  10.48$  1.66$  3.79$
|346>   Q  0.6645  17.44$  13.41$  17.64$
|347>   Q  0.6645  16.75$  12.2$  18.13$
|348>   Q  -1.3290  16.8$  12.88$  17.68$
|349>   Q  0.6645  17.32$  20.79$  8.26$
|350>   Q  0.6645  16.17$  19.9$  8.75$
|351>   Q  -1.3290  16.98$  20.18$  8.72$
|352>   Q  0.6645  4.56$  10.22$  10.56$
|353>   Q  0.6645  3.91$  9.39$  9.39$
|354>   Q  -1.3290  4.46$  9.59$  9.98$
|355>   Q  0.6645  12.41$  8.42$  17.93$
|356>   Q  0.6645  12.76$  8.09$  16.53$
|357>   Q  -1.3290  12.47$  8.59$  17.11$
|358>   Q  0.6645  2.34$  16.02$  14.12$
|359>   Q  0.6645  1.26$  16.74$  14.89$
|360>   Q  -1.3290  1.66$  16.49$  14.2$
|361>   Q  0.6645  0.5$  9.95$  12.67$
|362>   Q  0.6645  0.9$  10.38$  14.04$
|363>   Q  -1.3290  1.03$  10.29$  13.22$
|364>   Q  0.6645  10.56$  19.71$  5.16$
|365>   Q  0.6645  9.8$  18.36$  4.73$
|366>   Q  -1.3290  9.93$  19.24$  4.78$
|367>   Q  0.6645  17.51$  20.32$  12.13$
|368>   Q  0.6645  16.55$  20.68$  11.13$
|369>   Q  -1.3290  16.79$  20.26$  11.78$
|370>   Q  0.6645  16.26$  5.48$  15.79$
|371>   Q  0.6645  16.51$  6.98$  15.38$
|372>   Q  -1.3290  16.53$  6.29$  15.89$
|373>   Q  0.6645  20.52$  8.39$  10.09$
|374>   Q  0.6645  22.03$  8.43$  10.1$
|375>   Q  -1.3290  21.25$  8.12$  10.28$
|376>   Q  0.6645  19.85$  13.43$  13.85$
|377>   Q  0.6645  19.18$  13.57$  12.49$
|378>   Q  -1.3290  19.5$  13.87$  13.2$
|379>   Q  0.6645  9.01$  16.58$  15.09$
|380>   Q  0.6645  9.73$  17.84$  14.41$
|381>   Q  -1.3290  9.66$  17.14$  14.95$
|382>   Q  0.6645  5.98$  11.58$  5.9$
|383>   Q  0.6645  5.93$  10.36$  6.85$
|384>   Q  -1.3290  5.85$  11.18$  6.65$
|385>   Q  0.6645  6.74$  13.07$  1.57$
|386>   Q  0.6645  5.67$  12.02$  1.77$
|387>   Q  -1.3290  6.06$  12.64$  1.35$
|388>   Q  0.6645  5.07$  18.02$  16.98$
|389>   Q  0.6645  4.85$  18.85$  15.64$
|390>   Q  -1.3290  5.29$  18.38$  16.24$
|391>   Q  0.6645  14.25$  1.32$  9.92$
|392>   Q  0.6645  13.35$  1.38$  8.71$
|393>   Q  -1.3290  13.51$  1.27$  9.5$
|394>   Q  0.6645  12.36$  16.62$  6.51$
|395>   Q  0.6645  11.78$  15.8$  7.5$
|396>   Q  -1.3290  11.73$  16.34$  6.94$
|397>   Q  0.6645  12.49$  5.46$  14.75$
|398>   Q  0.6645  12.19$  3.85$  15.06$
|399>   Q  -1.3290  12.66$  4.58$  14.87$
|400>   Q  0.6645  17.37$  16.33$  14.11$
|401>   Q  0.6645  17.78$  15.2$  13.39$
|402>   Q  -1.3290  17.29$  15.83$  13.48$
|403>   Q  0.6645  2.2$  5.87$  14.92$
|404>   Q  0.6645  2.67$  4.4$  14.86$
|405>   Q  -1.3290  2.66$  5.19$  15.19$
|406>   Q  0.6645  0.14$  6.63$  11.46$
|407>   Q  0.6645  1.22$  5.68$  11.99$
|408>   Q  -1.3290  0.41$  5.91$  11.85$
|409>   Q  0.6645  15.15$  18.35$  14.66$
|410>   Q  0.6645  15.84$  19.17$  13.56$
|411>   Q  -1.3290  15.73$  18.86$  14.36$
|412>   Q  0.6645  16.29$  14.19$  2.09$
|413>   Q  0.6645  16.96$  15.13$  3.04$
|414>   Q  -1.3290  16.56$  14.43$  2.84$
|415>   Q  0.6645  7.14$  9.36$  18.08$
|416>   Q  0.6645  8.17$  8.8$  17.02$
|417>   Q  -1.3290  7.88$  9$  17.79$
|418>   Q  0.6645  6.51$  6.32$  15.48$
|419>   Q  0.6645  6.25$  5.55$  14.16$
|420>   Q  -1.3290  6.64$  6.1$  14.67$
|421>   Q  0.6645  14.27$  8.86$  12.15$
|422>   Q  0.6645  13.76$  7.35$  11.96$
|423>   Q  -1.3290  13.98$  8.05$  12.39$
|424>   Q  0.6645  6.42$  17.73$  9.45$
|425>   Q  0.6645  5.68$  17.45$  10.74$
|426>   Q  -1.3290  6.34$  17.74$  10.27$
|427>   Q  0.6645  7.47$  14.2$  11.56$
|428>   Q  0.6645  5.9$  13.93$  11.65$
|429>   Q  -1.3290  6.76$  13.78$  11.72$
|430>   Q  0.6645  11.11$  20.88$  10.7$
|431>   Q  0.6645  11.75$  21.99$  9.88$
|432>   Q  -1.3290  11.11$  21.46$  10.09$
|433>   Q  0.6645  10.86$  2.13$  13.72$
|434>   Q  0.6645  10.31$  2.82$  15.02$
|435>   Q  -1.3290  10.79$  2.3$  14.56$
|436>   Q  0.6645  7.54$  14.82$  21.17$
|437>   Q  0.6645  6.48$  14.02$  20.41$
|438>   Q  -1.3290  7.18$  14.47$  20.52$
|439>   Q  0.6645  14.97$  14.27$  16.86$
|440>   Q  0.6645  14.55$  15.72$  16.99$
|441>   Q  -1.3290  14.41$  14.89$  16.99$
|442>   Q  0.6645  3.89$  5.42$  9.24$
|443>   Q  0.6645  3.22$  5.28$  10.7$
|444>   Q  -1.3290  3.25$  5.4$  9.84$
|445>   Q  0.6645  10.56$  15.75$  2.11$
|446>   Q  0.6645  10.4$  17.12$  2.28$
|447>   Q  -1.3290  10.09$  16.39$  2.26$
|448>   Q  0.6645  10.22$  16.4$  20.67$
|449>   Q  0.6645  10.96$  15.24$  21.52$
|450>   Q  -1.3290  10.71$  15.67$  20.79$
|451>   Q  0.6645  12.88$  3.92$  1.72$
|452>   Q  0.6645  12$  3.24$  2.86$
|453>   Q  -1.3290  12.73$  3.46$  2.45$
|454>   Q  0.6645  8.94$  12.66$  1.72$
|455>   Q  0.6645  8.43$  14.01$  2.33$
|456>   Q  -1.3290  8.54$  13.16$  2.3$
|457>   Q  0.6645  18.5$  10.62$  19.92$
|458>   Q  0.6645  18.63$  12.18$  19.9$
|459>   Q  -1.3290  18.53$  11.4$  19.57$
|460>   Q  0.6645  3.97$  2.05$  6.4$
|461>   Q  0.6645  4.2$  3.48$  7.03$
|462>   Q  -1.3290  4$  2.91$  6.43$
|463>   Q  0.6645  11.11$  11.29$  4.13$
|464>   Q  0.6645  11.1$  12.3$  5.23$
|465>   Q  -1.3290  11.46$  11.78$  4.69$
|466>   Q  0.6645  8.59$  1.75$  8.94$
|467>   Q  0.6645  9.99$  1.26$  8.94$
|468>   Q  -1.3290  9.36$  1.77$  8.69$
|469>   Q  0.6645  6.64$  11.83$  21.32$
|470>   Q  0.6645  6.75$  11.28$  19.9$
|471>   Q  -1.3290  6.95$  11.37$  20.72$
|472>   Q  0.6645  16.9$  6.45$  8.66$
|473>   Q  0.6645  18.33$  5.8$  9.22$
|474>   Q  -1.3290  17.8$  6.3$  8.74$
|475>   Q  0.6645  9.9$  6.67$  17.96$
|476>   Q  0.6645  9.31$  6.52$  19.33$
|477>   Q  -1.3290  9.94$  6.44$  18.77$
|478>   Q  0.6645  14.85$  11.53$  20.44$
|479>   Q  0.6645  14.53$  10.25$  21.38$
|480>   Q  -1.3290  15$  10.91$  21.08$
|481>   Q  0.6645  17.86$  7.5$  16.98$
|482>   Q  0.6645  17.66$  8.67$  18.05$
|483>   Q  -1.3290  18.13$  8.15$  17.5$
|484>   Q  0.6645  8.18$  19.43$  17.57$
|485>   Q  0.6645  7$  19.46$  16.6$
|486>   Q  -1.3290  7.69$  19.8$  17.02$
|487>   Q  0.6645  12.73$  7.68$  4.44$
|488>   Q  0.6645  13.14$  8.01$  5.81$
|489>   Q  -1.3290  12.69$  7.61$  5.27$
|490>   Q  0.6645  6.86$  19.81$  11.87$
|491>   Q  0.6645  8.03$  20$  10.92$
|492>   Q  -1.3290  7.54$  20.21$  11.57$
|493>   Q  0.6645  12.6$  14.09$  18.22$
|494>   Q  0.6645  11.38$  14.58$  19.15$
|495>   Q  -1.3290  11.81$  14.07$  18.61$
|496>   Q  0.6645  21.9$  10.52$  9.64$
|497>   Q  0.6645  22.47$  11.12$  10.97$
|498>   Q  -1.3290  21.86$  10.81$  10.44$
|499>   Q  0.6645  16.61$  4.12$  10.84$
|500>   Q  0.6645  17.94$  3.44$  10.48$
|501>   Q  -1.3290  17.09$  3.61$  10.39$
|502>   Q  0.6645  9$  -0.52$  6.35$
|503>   Q  0.6645  9.39$  0.81$  6.91$
|504>   Q  -1.3290  9.49$  0.14$  6.43$
|505>   Q  0.6645  10.21$  11.75$  -0.22$
|506>   Q  0.6645  8.69$  11.46$  -0.3$
|507>   Q  -1.3290  9.42$  11.65$  0.12$
|508>   Q  0.6645  12.13$  12.78$  21.6$
|509>   Q  0.6645  11.45$  12.82$  20.18$
|510>   Q  -1.3290  11.83$  12.46$  20.88$
|511>   Q  0.6645  20.11$  11.2$  11.64$
|512>   Q  0.6645  18.61$  11.63$  11.75$
|513>   Q  -1.3290  19.32$  11.16$  11.94$
|514>   Q  0.6645  10.23$  16.64$  5.62$
|515>   Q  0.6645  9.56$  16.15$  4.23$
|516>   Q  -1.3290  9.67$  16.65$  4.96$
|517>   Q  0.6645  8.74$  3.59$  7.26$
|518>   Q  0.6645  9.68$  4.38$  6.44$
|519>   Q  -1.3290  8.93$  4.08$  6.64$
|520>   Q  0.6645  6.27$  16$  19.38$
|521>   Q  0.6645  5.45$  17.39$  19.19$
|522>   Q  -1.3290  5.92$  16.68$  18.95$
|523>   Q  0.6645  9.21$  19.72$  12.91$
|524>   Q  0.6645  10.75$  19.63$  13.08$
|525>   Q  -1.3290  9.92$  19.35$  13.15$
|526>   Q  0.6645  3.88$  2.07$  11.5$
|527>   Q  0.6645  4.31$  0.72$  12.05$
|528>   Q  -1.3290  4.29$  1.56$  12.02$
|529>   Q  0.6645  0.59$  15.38$  12.71$
|530>   Q  0.6645  -0.65$  14.56$  12.33$
|531>   Q  -1.3290  0.17$  14.73$  12.34$
|532>   Q  0.6645  13.96$  4.74$  18.33$
|533>   Q  0.6645  13.57$  4.42$  16.86$
|534>   Q  -1.3290  13.56$  4.34$  17.7$
|535>   Q  0.6645  17.11$  8.58$  13.72$
|536>   Q  0.6645  15.74$  8.05$  13.25$
|537>   Q  -1.3290  16.52$  7.97$  13.59$
|538>   Q  0.6645  14.73$  4.04$  14.82$
|539>   Q  0.6645  15.67$  2.93$  15.41$
|540>   Q  -1.3290  15.39$  3.73$  15.31$
|541>   Q  0.6645  14.92$  15.27$  2.95$
|542>   Q  0.6645  14.45$  16.69$  2.97$
|543>   Q  -1.3290  14.37$  15.87$  2.93$
|544>   Q  0.6645  3.56$  15.87$  8.32$
|545>   Q  0.6645  2.29$  16.72$  7.99$
|546>   Q  -1.3290  2.73$  16.04$  8.2$
|547>   Q  0.6645  16.63$  3.71$  8.36$
|548>   Q  0.6645  16.64$  3.74$  6.87$
|549>   Q  -1.3290  16.29$  3.58$  7.64$
|550>   Q  0.6645  9.62$  6.86$  0.41$
|551>   Q  0.6645  10.14$  8.26$  0.42$
|552>   Q  -1.3290  9.61$  7.66$  0.63$
|553>   Q  0.6645  3.16$  6.45$  12.67$
|554>   Q  0.6645  3.9$  5.23$  12.53$
|555>   Q  -1.3290  3.21$  5.68$  12.46$
|556>   Q  0.6645  2.5$  3.49$  9.83$
|557>   Q  0.6645  1.99$  2.05$  9.69$
|558>   Q  -1.3290  2.38$  2.68$  10.06$
|559>   Q  0.6645  7.5$  7.4$  7.61$
|560>   Q  0.6645  7.98$  5.91$  7.1$
|561>   Q  -1.3290  7.41$  6.56$  7.33$
|562>   Q  0.6645  4.07$  10.83$  4.02$
|563>   Q  0.6645  3.11$  10.78$  5.24$
|564>   Q  -1.3290  3.33$  10.82$  4.43$
|565>   Q  0.6645  18.2$  7.98$  10.24$
|566>   Q  0.6645  18.7$  9.07$  11.24$
|567>   Q  -1.3290  18.56$  8.73$  10.47$
|568>   Q  0.6645  6.49$  11.72$  12.21$
|569>   Q  0.6645  6.01$  10.25$  12.6$
|570>   Q  -1.3290  5.94$  11.06$  12.31$
|571>   Q  0.6645  8.14$  16.88$  11.1$
|572>   Q  0.6645  9.21$  16.17$  12.01$
|573>   Q  -1.3290  8.42$  16.35$  11.71$
|574>   Q  0.6645  7.19$  12.79$  4.25$
|575>   Q  0.6645  6.86$  13.64$  5.34$
|576>   Q  -1.3290  6.66$  13.25$  4.65$
|577>   Q  0.6645  12.41$  20.12$  6.24$
|578>   Q  0.6645  11.77$  21.44$  5.9$
|579>   Q  -1.3290  12.25$  20.8$  5.76$
|580>   Q  0.6645  5.17$  5.41$  17.59$
|581>   Q  0.6645  5.96$  6.65$  17.87$
|582>   Q  -1.3290  5.81$  5.96$  17.45$
|583>   Q  0.6645  15.77$  6.08$  19.64$
|584>   Q  0.6645  15.94$  6.07$  18.1$
|585>   Q  -1.3290  15.51$  6.05$  18.84$
|586>   Q  0.6645  17.19$  17.15$  16.34$
|587>   Q  0.6645  17.4$  18.03$  15.13$
|588>   Q  -1.3290  17.58$  17.4$  15.64$
|589>   Q  0.6645  8.19$  13.36$  19.23$
|590>   Q  0.6645  8.88$  13.59$  17.81$
|591>   Q  -1.3290  8.55$  13.13$  18.5$
|592>   Q  0.6645  16.31$  4.32$  5.15$
|593>   Q  0.6645  17.52$  3.63$  4.63$
|594>   Q  -1.3290  17.11$  4.22$  5.07$
|595>   Q  0.6645  15.2$  10.27$  3.57$
|596>   Q  0.6645  16.63$  10.44$  3.93$
|597>   Q  -1.3290  15.97$  10.03$  3.63$
|598>   Q  0.6645  14.15$  4.28$  3.87$
|599>   Q  0.6645  14.08$  5.67$  4.46$
|600>   Q  -1.3290  14.31$  4.87$  4.45$
|601>   Q  0.6645  18.8$  15.44$  9.13$
|602>   Q  0.6645  17.54$  16.13$  9.88$
|603>   Q  -1.3290  17.98$  15.59$  9.38$
|604>   Q  0.6645  20.65$  9.91$  8.05$
|605>   Q  0.6645  21.78$  10.13$  6.97$
|606>   Q  -1.3290  21.46$  9.99$  7.74$
|607>   Q  0.6645  2.91$  10.66$  7.34$
|608>   Q  0.6645  1.97$  9.51$  7.1$
|609>   Q  -1.3290  2.67$  9.96$  6.96$
|610>   Q  0.6645  3.48$  13.32$  7.35$
|611>   Q  0.6645  2.57$  12.93$  6.14$
|612>   Q  -1.3290  2.86$  12.91$  6.93$
|613>   Q  0.6645  4.22$  6.67$  3.37$
|614>   Q  0.6645  4.48$  5.17$  3.71$
|615>   Q  -1.3290  4.69$  5.95$  3.46$
|616>   Q  0.6645  15.81$  0.69$  11.73$
|617>   Q  0.6645  16.31$  1.85$  10.91$
|618>   Q  -1.3290  15.93$  1.11$  11.01$
|619>   Q  0.6645  2.62$  8.1$  10.4$
|620>   Q  0.6645  2.24$  7.4$  9.07$
|621>   Q  -1.3290  2.22$  8$  9.66$
|622>   Q  0.6645  5.6$  9.91$  1.94$
|623>   Q  0.6645  6.16$  10.3$  3.31$
|624>   Q  -1.3290  5.57$  10.24$  2.72$
|625>   Q  0.6645  9.42$  3.99$  1.94$
|626>   Q  0.6645  9.1$  4.87$  3.09$
|627>   Q  -1.3290  9.19$  4.15$  2.71$
|628>   Q  0.6645  8.95$  13.96$  6.77$
|629>   Q  0.6645  8.31$  15.37$  6.29$
|630>   Q  -1.3290  8.3$  14.53$  6.51$
|631>   Q  0.6645  19.11$  14.73$  19.06$
|632>   Q  0.6645  19.56$  14.69$  17.55$
|633>   Q  -1.3290  19.01$  14.76$  18.19$
|634>   Q  0.6645  15.83$  8.95$  5.88$
|635>   Q  0.6645  17.08$  8.09$  6.18$
|636>   Q  -1.3290  16.37$  8.5$  6.38$
|637>   Q  0.6645  5.38$  13.04$  7.77$
|638>   Q  0.6645  5.97$  14.44$  7.74$
|639>   Q  -1.3290  5.38$  13.86$  7.93$
|640>   Q  0.6645  14.7$  15.15$  6.03$
|641>   Q  0.6645  13.98$  15.29$  4.65$
|642>   Q  -1.3290  14.19$  14.93$  5.4$
|643>   Q  0.6645  14.23$  2.61$  7.19$
|644>   Q  0.6645  13.92$  1.22$  6.59$
|645>   Q  -1.3290  13.72$  1.97$  6.97$
|646>   Q  0.6645  4.58$  14.08$  17.15$
|647>   Q  0.6645  5.62$  15.18$  17.5$
|648>   Q  -1.3290  5.29$  14.54$  17.07$
|649>   Q  0.6645  20.21$  12.32$  15.88$
|650>   Q  0.6645  21.62$  12.46$  15.33$
|651>   Q  -1.3290  20.84$  12.73$  15.54$
|652>   Q  0.6645  13.49$  16.48$  14.05$
|653>   Q  0.6645  12.98$  17.19$  15.41$
|654>   Q  -1.3290  13.5$  17.02$  14.75$
|655>   Q  0.6645  4.48$  8.4$  13.39$
|656>   Q  0.6645  3.19$  9.11$  13.36$
|657>   Q  -1.3290  3.66$  8.45$  13.36$
|658> *
|659> 
|660>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.080000   12.370000   12.020000
  H     10.950000   11.630000   12.810000
  H     10.570000   13.290000   12.280000
  C     10.430000   11.940000   10.730000
  H      9.350000   11.910000   11.040000
  H     10.490000   12.810000   10.050000
  C     11.020000   10.620000   10.080000
  H     12.070000   10.820000   10.140000
  H     10.830000   10.650000    8.960000
  C     10.650000    9.270000   10.660000
  H     11.150000    9.070000   11.620000
  H     10.890000    8.490000    9.910000
  O      9.290000    9.120000   10.920000
  H      8.780000    9.150000   10.130000
  O     12.540000   12.600000   11.880000
  H     12.990000   11.920000   12.400000
  O      9.230000    6.910000   12.620000
  H      9.030000    7.620000   12.000000
  H     10.150000    7.200000   12.960000
  O     12.930000   14.740000   10.210000
  H     13.150000   14.250000    9.410000
  H     12.600000   14.010000   10.750000
  O     15.560000   12.640000   12.640000
  H     15.700000   12.420000   13.560000
  H     14.730000   13.170000   12.730000
  O      9.330000   11.960000   14.600000
  H      9.770000   11.910000   15.480000
  H      8.390000   12.300000   14.620000
  O     14.020000   10.990000    8.540000
  H     14.870000   10.560000    8.790000
  H     13.960000   10.910000    7.550000
  O     10.980000    5.800000    8.990000
  H     11.800000    5.970000    9.440000
  H     11.220000    5.210000    8.260000
  O     11.130000   15.820000   13.040000
  H     11.670000   15.170000   13.480000
  H     10.680000   16.310000   13.830000
  O     13.090000   13.400000    7.590000
  H     13.670000   12.740000    8.030000
  H     13.370000   13.650000    6.670000
  O      8.330000    8.910000   15.120000
  H      8.630000    9.720000   14.650000
  H      8.280000    8.320000   14.380000
  O     10.190000    8.010000    7.090000
  H     10.620000    7.490000    7.800000
  H     10.590000    7.540000    6.310000
  O     17.870000   13.130000   11.200000
  H     17.940000   13.950000   10.640000
  H     17.000000   13.200000   11.600000
  O     14.160000   15.150000   12.930000
  H     15.050000   15.390000   13.140000
  H     13.930000   15.130000   11.980000
  O      9.280000   14.440000   16.410000
  H      8.580000   14.170000   15.830000
  H     10.060000   14.710000   15.890000
  O     11.830000   14.170000   15.090000
  H     12.680000   14.450000   15.410000
  H     11.820000   13.200000   15.150000
  O     11.280000   16.800000   10.640000
  H     11.220000   16.560000   11.570000
  H     11.580000   15.970000   10.300000
  O      7.020000    8.880000    8.950000
  H      6.150000    9.160000    9.280000
  H      7.350000    9.560000    8.360000
  O     10.270000   12.560000    7.160000
  H     11.150000   12.380000    7.520000
  H      9.650000   11.910000    7.460000
  O     11.280000   11.800000   16.700000
  H     11.200000   12.470000   17.390000
  H     10.780000   11.150000   17.190000
  O     15.200000   10.140000   11.510000
  H     15.710000   10.010000   10.670000
  H     15.490000   10.910000   11.980000
  O     16.210000   11.540000   15.120000
  H     16.500000   12.230000   15.830000
  H     15.480000   11.130000   15.570000
  O      9.020000    4.400000   10.850000
  H      8.870000    4.980000   11.580000
  H      9.630000    4.930000   10.250000
  O      6.960000   13.350000   14.930000
  H      6.890000   14.120000   14.270000
  H      6.400000   13.690000   15.640000
  O      8.740000   10.250000    7.410000
  H      8.550000   10.450000    6.500000
  H      9.470000    9.640000    7.410000
  O     14.270000   10.440000    5.820000
  H     14.900000   11.120000    5.540000
  H     13.380000   10.630000    5.410000
  O     17.010000   12.710000    7.980000
  H     16.730000   11.950000    8.620000
  H     16.840000   13.600000    8.400000
  O     16.720000   10.140000    8.870000
  H     16.680000    9.720000    8.000000
  H     17.600000    9.830000    9.240000
  O      6.320000    8.340000   12.710000
  H      6.800000    7.540000   12.830000
  H      6.150000    8.330000   11.750000
  O     11.790000    7.130000   14.210000
  H     11.220000    7.460000   14.930000
  H     12.540000    7.680000   13.960000
  Q      2.950000   12.080000   13.160000
  Q      4.420000   11.740000   13.420000
  Q      3.680000   12.080000   13.610000
  Q      7.810000    8.550000    0.980000
  Q      7.190000    9.570000    0.040000
  Q      7.140000    8.920000    0.580000
  Q     14.320000   21.010000    9.240000
  Q     14.230000   19.580000    9.870000
  Q     14.290000   20.160000    9.220000
  Q     13.970000    9.970000   16.980000
  Q     13.360000   11.210000   16.620000
  Q     14.020000   10.720000   16.730000
  Q     14.530000   18.560000    4.960000
  Q     15.860000   19.100000    4.400000
  Q     15.070000   18.810000    4.360000
  Q      7.800000   19.350000    7.580000
  Q      8.960000   18.610000    6.760000
  Q      8.380000   18.740000    7.390000
  Q     16.320000    0.860000   14.350000
  Q     15.040000    1.240000   13.540000
  Q     15.860000    1.310000   13.770000
  Q     18.590000   10.460000   13.430000
  Q     17.420000   10.470000   14.320000
  Q     18.090000   10.150000   14.010000
  Q     15.920000    9.330000   20.140000
  Q     15.730000    7.930000   19.600000
  Q     15.940000    8.740000   19.560000
  Q     21.630000    9.670000   16.300000
  Q     20.570000    9.940000   15.480000
  Q     21.280000    9.610000   15.600000
  Q      9.080000   -0.640000   16.260000
  Q      9.930000    0.550000   15.690000
  Q      9.590000    0.030000   16.280000
  Q      9.400000    7.020000    2.450000
  Q      8.700000    7.010000    3.730000
  Q      9.270000    6.780000    3.230000
  Q      3.990000   15.240000   10.930000
  Q      4.890000   14.420000   10.010000
  Q      4.410000   14.560000   10.690000
  Q      7.610000   17.600000   18.160000
  Q      8.970000   17.230000   17.600000
  Q      8.470000   17.590000   18.150000
  Q      6.070000    9.430000   15.290000
  Q      4.640000    8.960000   15.870000
  Q      5.350000    9.420000   15.790000
  Q      2.350000   11.580000   15.410000
  Q      1.560000   11.120000   16.610000
  Q      1.750000   11.630000   15.960000
  Q      6.310000    2.570000   10.420000
  Q      7.190000    3.710000   10.550000
  Q      6.470000    3.390000   10.440000
  Q     14.700000   17.650000   10.990000
  Q     13.190000   17.420000   10.750000
  Q     13.900000   17.860000   10.960000
  Q      3.270000   15.860000    6.000000
  Q      2.430000   15.200000    4.810000
  Q      2.930000   15.800000    5.200000
  Q      2.790000   13.040000   10.720000
  Q      1.420000   13.230000   11.610000
  Q      2.030000   12.780000   11.170000
  Q     12.600000    2.730000   11.990000
  Q     12.880000    4.000000   12.750000
  Q     13.060000    3.370000   12.240000
  Q      9.490000   18.720000    9.260000
  Q     10.350000   18.640000   10.550000
  Q      9.720000   18.890000   10.050000
  Q      6.220000    7.050000    4.350000
  Q      7.050000    7.040000    5.610000
  Q      6.890000    7.240000    4.800000
  Q     16.540000   17.630000   18.210000
  Q     15.420000   18.540000   17.610000
  Q     15.890000   17.850000   17.690000
  Q     17.180000   16.810000   11.750000
  Q     17.130000   18.240000   11.240000
  Q     17.030000   17.430000   11.160000
  Q     14.850000    5.590000    7.660000
  Q     15.170000    7.120000    7.650000
  Q     15.010000    6.370000    8.000000
  Q     18.530000    6.630000    6.770000
  Q     17.870000    6.170000    5.470000
  Q     18.350000    6.660000    5.940000
  Q      5.890000   10.570000   17.210000
  Q      6.720000   11.620000   18.000000
  Q      6.130000   11.020000   17.900000
  Q     14.150000    7.760000    1.840000
  Q     14.890000    8.290000    3.020000
  Q     14.450000    7.710000    2.580000
  Q      6.510000    1.170000   13.410000
  Q      7.900000    1.640000   12.960000
  Q      7.160000    1.720000   13.360000
  Q      3.290000   19.830000    9.470000
  Q      4.540000   18.910000    9.270000
  Q      4.140000   19.620000    9.470000
  Q      8.870000    6.460000   15.380000
  Q      9.600000    5.400000   16.160000
  Q      9.450000    6.190000   15.900000
  Q      7.550000    7.160000   21.050000
  Q      7.450000    7.560000   19.480000
  Q      7.700000    7.100000   20.170000
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  Q     13.210000   11.850000   19.200000
  Q     13.940000   12.080000   18.870000
  Q     11.860000    6.610000   19.300000
  Q     13.510000    6.790000   19.200000
  Q     12.640000    6.950000   19.460000
  Q     13.030000   11.690000    3.430000
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  Q     13.620000   11.620000    2.810000
  Q     14.860000   17.230000    7.050000
  Q     14.140000   18.520000    7.380000
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  Q     17.030000   16.150000    7.610000
  Q     16.870000   15.800000    6.150000
  Q     16.600000   15.940000    6.940000
  Q     18.630000   11.070000    3.830000
  Q     18.840000    9.640000    3.810000
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  Q      9.560000    3.140000   17.350000
  Q      8.260000    3.760000   16.630000
  Q      9.100000    3.600000   16.760000
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  Q      7.200000    0.770000    9.900000
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  Q      3.810000    7.530000   17.860000
  Q      3.430000    6.840000   16.630000
  Q      3.370000    7.440000   17.170000
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  Q      4.730000   15.660000    3.810000
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  Q      5.820000    4.430000   12.100000
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  Q     14.660000   14.080000   19.630000
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  Q      3.260000   17.690000   11.610000
  Q      3.960000   16.660000   12.520000
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  Q     12.180000   16.590000   19.920000
  Q     12.720000   17.160000   19.570000
  Q      4.080000   14.150000   13.890000
  Q      4.740000   15.180000   14.720000
  Q      4.130000   14.920000   14.240000
  Q      5.490000   17.690000    7.300000
  Q      7.040000   17.370000    7.620000
  Q      6.160000   17.270000    7.630000
  Q      7.520000    3.030000    5.100000
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  Q      6.800000    2.530000    4.990000
  Q      7.310000   16.340000   13.500000
  Q      6.510000   16.830000   14.660000
  Q      7.010000   16.300000   14.250000
  Q      7.580000    9.260000    4.710000
  Q      8.690000    9.940000    4.010000
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  Q     10.440000    9.260000    3.100000
  Q     10.100000    9.980000    2.830000
  Q      6.500000    2.090000   16.820000
  Q      6.850000    2.570000   15.420000
  Q      6.610000    2.650000   16.220000
  Q     13.040000   19.370000   12.100000
  Q     12.850000   20.710000   12.910000
  Q     12.680000   20.110000   12.340000
  Q     11.730000    8.340000   20.470000
  Q     11.170000    9.680000   20.360000
  Q     11.400000    9.010000   20.780000
  Q     17.130000    5.890000   12.930000
  Q     16.420000    4.580000   13.390000
  Q     16.810000    5.130000   12.860000
  Q      9.490000    9.840000   18.710000
  Q      9.520000   11.390000   19.120000
  Q      9.810000   10.580000   19.030000
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  Q     18.910000   10.180000   16.690000
  Q     19.240000   10.900000   16.930000
  Q      3.000000    9.070000    3.890000
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  Q     16.750000   12.200000   18.130000
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  Q     17.320000   20.790000    8.260000
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  Q      4.560000   10.220000   10.560000
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  Q     12.760000    8.090000   16.530000
  Q     12.470000    8.590000   17.110000
  Q      2.340000   16.020000   14.120000
  Q      1.260000   16.740000   14.890000
  Q      1.660000   16.490000   14.200000
  Q      0.500000    9.950000   12.670000
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  Q     10.560000   19.710000    5.160000
  Q      9.800000   18.360000    4.730000
  Q      9.930000   19.240000    4.780000
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  Q     16.260000    5.480000   15.790000
  Q     16.510000    6.980000   15.380000
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  Q     20.520000    8.390000   10.090000
  Q     22.030000    8.430000   10.100000
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  Q     19.500000   13.870000   13.200000
  Q      9.010000   16.580000   15.090000
  Q      9.730000   17.840000   14.410000
  Q      9.660000   17.140000   14.950000
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  Q      5.670000   12.020000    1.770000
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  Q      5.070000   18.020000   16.980000
  Q      4.850000   18.850000   15.640000
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  Q      2.200000    5.870000   14.920000
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  Q      7.470000   14.200000   11.560000
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  Q      5.290000   14.540000   17.070000
  Q     20.210000   12.320000   15.880000
  Q     21.620000   12.460000   15.330000
  Q     20.840000   12.730000   15.540000
  Q     13.490000   16.480000   14.050000
  Q     12.980000   17.190000   15.410000
  Q     13.500000   17.020000   14.750000
  Q      4.480000    8.400000   13.390000
  Q      3.190000    9.110000   13.360000
  Q      3.660000    8.450000   13.360000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.938166   23.375912   22.714508
   1 H     1.0000    0     1.008   20.692501   21.977515   24.207392
   2 H     1.0000    0     1.008   19.974405   25.114460   23.205837
   3 C     6.0000    0    12.011   19.709844   22.563330   20.276761
   4 H     1.0000    0     1.008   17.668939   22.506638   20.862577
   5 H     1.0000    0     1.008   19.823227   24.207392   18.991748
   6 C     6.0000    0    12.011   20.824782   20.068892   19.048439
   7 H     1.0000    0     1.008   22.808994   20.446837   19.161823
   8 H     1.0000    0     1.008   20.465734   20.125583   16.931946
   9 C     6.0000    0    12.011   20.125583   17.517761   20.144481
  10 H     1.0000    0     1.008   21.070446   17.139816   21.958618
  11 H     1.0000    0     1.008   20.579118   16.043775   18.727186
  12 O     8.0000    0    15.999   17.555556   17.234302   20.635809
  13 H     1.0000    0     1.008   16.591795   17.290994   19.142926
  14 O     8.0000    0    15.999   23.697166   23.810549   22.449946
  15 H     1.0000    0     1.008   24.547542   22.525536   23.432604
  16 O     8.0000    0    15.999   17.442172   13.058008   23.848344
  17 H     1.0000    0     1.008   17.064227   14.399713   22.676714
  18 H     1.0000    0     1.008   19.180720   13.606028   24.490851
  19 O     8.0000    0    15.999   24.434159   27.854563   19.294104
  20 H     1.0000    0     1.008   24.849899   26.928597   17.782323
  21 H     1.0000    0     1.008   23.810549   26.475063   20.314556
  22 O     8.0000    0    15.999   29.404139   23.886138   23.886138
  23 H     1.0000    0     1.008   29.668700   23.470399   25.624686
  24 H     1.0000    0     1.008   27.835666   24.887693   24.056214
  25 O     8.0000    0    15.999   17.631145   22.601125   27.590002
  26 H     1.0000    0     1.008   18.462624   22.506638   29.252961
  27 H     1.0000    0     1.008   15.854802   23.243631   27.627796
  28 O     8.0000    0    15.999   26.493960   20.768090   16.138261
  29 H     1.0000    0     1.008   28.100228   19.955508   16.610693
  30 H     1.0000    0     1.008   26.380577   20.616912   14.267432
  31 O     8.0000    0    15.999   20.749193   10.960412   16.988638
  32 H     1.0000    0     1.008   22.298768   11.281665   17.839015
  33 H     1.0000    0     1.008   21.202727    9.845473   15.609138
  34 O     8.0000    0    15.999   21.032652   29.895467   24.642029
  35 H     1.0000    0     1.008   22.053104   28.667145   25.473508
  36 H     1.0000    0     1.008   20.182275   30.821433   26.134912
  37 O     8.0000    0    15.999   24.736515   25.322330   14.343021
  38 H     1.0000    0     1.008   25.832556   24.075111   15.174501
  39 H     1.0000    0     1.008   25.265638   25.794762   12.604473
  40 O     8.0000    0    15.999   15.741419   16.837460   28.572659
  41 H     1.0000    0     1.008   16.308337   18.368138   27.684488
  42 H     1.0000    0     1.008   15.646932   15.722521   27.174262
  43 O     8.0000    0    15.999   19.256309   15.136706   13.398158
  44 H     1.0000    0     1.008   20.068892   14.154049   14.739864
  45 H     1.0000    0     1.008   20.012200   14.248535   11.924172
  46 O     8.0000    0    15.999   33.769406   24.812104   21.164933
  47 H     1.0000    0     1.008   33.901687   26.361680   20.106686
  48 H     1.0000    0     1.008   32.125344   24.944385   21.920823
  49 O     8.0000    0    15.999   26.758522   28.629351   24.434159
  50 H     1.0000    0     1.008   28.440378   29.082885   24.831001
  51 H     1.0000    0     1.008   26.323885   28.591556   22.638919
  52 O     8.0000    0    15.999   17.536659   27.287645   31.010406
  53 H     1.0000    0     1.008   16.213850   26.777419   29.914365
  54 H     1.0000    0     1.008   19.010645   27.797871   30.027748
  55 O     8.0000    0    15.999   22.355460   26.777419   28.515967
  56 H     1.0000    0     1.008   23.961727   27.306543   29.120680
  57 H     1.0000    0     1.008   22.336563   24.944385   28.629351
  58 O     8.0000    0    15.999   21.316111   31.747399   20.106686
  59 H     1.0000    0     1.008   21.202727   31.293865   21.864131
  60 H     1.0000    0     1.008   21.883029   30.178926   19.464179
  61 O     8.0000    0    15.999   13.265877   16.780768   16.913049
  62 H     1.0000    0     1.008   11.621816   17.309891   17.536659
  63 H     1.0000    0     1.008   13.889487   18.065782   15.798110
  64 O     8.0000    0    15.999   19.407487   23.734960   13.530439
  65 H     1.0000    0     1.008   21.070446   23.394810   14.210741
  66 H     1.0000    0     1.008   18.235857   22.506638   14.097357
  67 O     8.0000    0    15.999   21.316111   22.298768   31.558426
  68 H     1.0000    0     1.008   21.164933   23.564885   32.862337
  69 H     1.0000    0     1.008   20.371248   21.070446   32.484392
  70 O     8.0000    0    15.999   28.723837   19.161823   21.750748
  71 H     1.0000    0     1.008   29.687598   18.916159   20.163378
  72 H     1.0000    0     1.008   29.271858   20.616912   22.638919
  73 O     8.0000    0    15.999   30.632461   21.807440   28.572659
  74 H     1.0000    0     1.008   31.180481   23.111351   29.914365
  75 H     1.0000    0     1.008   29.252961   21.032652   29.423036
  76 O     8.0000    0    15.999   17.045330    8.314795   20.503529
  77 H     1.0000    0     1.008   16.761871    9.410836   21.883029
  78 H     1.0000    0     1.008   18.198063    9.316350   19.369693
  79 O     8.0000    0    15.999   13.152494   25.227844   28.213611
  80 H     1.0000    0     1.008   13.020213   26.682933   26.966392
  81 H     1.0000    0     1.008   12.094247   25.870351   29.555317
  82 O     8.0000    0    15.999   16.516206   19.369693   14.002871
  83 H     1.0000    0     1.008   16.157158   19.747638   12.283220
  84 H     1.0000    0     1.008   17.895706   18.216960   14.002871
  85 O     8.0000    0    15.999   26.966392   19.728741   10.998206
  86 H     1.0000    0     1.008   28.156919   21.013755   10.469083
  87 H     1.0000    0     1.008   25.284536   20.087789   10.223418
  88 O     8.0000    0    15.999   32.144242   24.018419   15.080015
  89 H     1.0000    0     1.008   31.615118   22.582227   16.289439
  90 H     1.0000    0     1.008   31.822988   25.700275   15.873700
  91 O     8.0000    0    15.999   31.596221   19.161823   16.761871
  92 H     1.0000    0     1.008   31.520632   18.368138   15.117809
  93 H     1.0000    0     1.008   33.259180   18.576008   17.461069
  94 O     8.0000    0    15.999   11.943069   15.760316   24.018419
  95 H     1.0000    0     1.008   12.850138   14.248535   24.245186
  96 H     1.0000    0     1.008   11.621816   15.741419   22.204282
  97 O     8.0000    0    15.999   22.279871   13.473747   26.853008
  98 H     1.0000    0     1.008   21.202727   14.097357   28.213611
  99 H     1.0000    0     1.008   23.697166   14.513097   26.380577
 100 Q     0.6645    0     0.000    5.574692   22.827892   24.868796
 101 Q     0.6645    0     0.000    8.352590   22.185385   25.360125
 102 Q    -1.3290    0     0.000    6.954192   22.827892   25.719173
 103 Q     0.6645    0     0.000   14.758761   16.157158    1.851932
 104 Q     0.6645    0     0.000   13.587131   18.084679    0.075589
 105 Q    -1.3290    0     0.000   13.492645   16.856357    1.096041
 106 Q     0.6645    0     0.000   27.060878   39.703146   17.461069
 107 Q     0.6645    0     0.000   26.890803   37.000838   18.651597
 108 Q    -1.3290    0     0.000   27.004186   38.096879   17.423275
 109 Q     0.6645    0     0.000   26.399474   18.840570   32.087550
 110 Q     0.6645    0     0.000   25.246741   21.183830   31.407248
 111 Q    -1.3290    0     0.000   26.493960   20.257864   31.615118
 112 Q     0.6645    0     0.000   27.457721   35.073317    9.373042
 113 Q     0.6645    0     0.000   29.971056   36.093769    8.314795
 114 Q    -1.3290    0     0.000   28.478173   35.545749    8.239206
 115 Q     0.6645    0     0.000   14.739864   36.566201   14.324124
 116 Q     0.6645    0     0.000   16.931946   35.167803   12.774549
 117 Q    -1.3290    0     0.000   15.835905   35.413468   13.965076
 118 Q     0.6645    0     0.000   30.840331    1.625164   27.117570
 119 Q     0.6645    0     0.000   28.421481    2.343260   25.586892
 120 Q    -1.3290    0     0.000   29.971056    2.475541   26.021529
 121 Q     0.6645    0     0.000   35.130009   19.766535   25.379022
 122 Q     0.6645    0     0.000   32.919029   19.785433   27.060878
 123 Q    -1.3290    0     0.000   34.185146   19.180720   26.475063
 124 Q     0.6645    0     0.000   30.084440   17.631145   38.059084
 125 Q     0.6645    0     0.000   29.725392   14.985528   37.038632
 126 Q    -1.3290    0     0.000   30.122235   16.516206   36.963043
 127 Q     0.6645    0     0.000   40.874776   18.273652   30.802536
 128 Q     0.6645    0     0.000   38.871667   18.783878   29.252961
 129 Q    -1.3290    0     0.000   40.213372   18.160268   29.479728
 130 Q     0.6645    0     0.000   17.158713   -1.209425   30.726947
 131 Q     0.6645    0     0.000   18.764981    1.039349   29.649803
 132 Q    -1.3290    0     0.000   18.122474    0.056692   30.764741
 133 Q     0.6645    0     0.000   17.763426   13.265877    4.629829
 134 Q     0.6645    0     0.000   16.440617   13.246980    7.048678
 135 Q    -1.3290    0     0.000   17.517761   12.812343    6.103815
 136 Q     0.6645    0     0.000    7.540007   28.799426   20.654707
 137 Q     0.6645    0     0.000    9.240761   27.249851   18.916159
 138 Q    -1.3290    0     0.000    8.333692   27.514413   20.201172
 139 Q     0.6645    0     0.000   14.380816   33.259180   34.317427
 140 Q     0.6645    0     0.000   16.950843   32.559981   33.259180
 141 Q    -1.3290    0     0.000   16.005980   33.240283   34.298529
 142 Q     0.6645    0     0.000   11.470638   17.820117   28.893913
 143 Q     0.6645    0     0.000    8.768329   16.931946   29.989954
 144 Q    -1.3290    0     0.000   10.110035   17.801220   29.838776
 145 Q     0.6645    0     0.000    4.440856   21.883029   29.120680
 146 Q     0.6645    0     0.000    2.947973   21.013755   31.388351
 147 Q    -1.3290    0     0.000    3.307021   21.977515   30.160029
 148 Q     0.6645    0     0.000   11.924172    4.856596   19.690946
 149 Q     0.6645    0     0.000   13.587131    7.010884   19.936611
 150 Q    -1.3290    0     0.000   12.226528    6.406172   19.728741
 151 Q     0.6645    0     0.000   27.778974   33.353666   20.768090
 152 Q     0.6645    0     0.000   24.925488   32.919029   20.314556
 153 Q    -1.3290    0     0.000   26.267193   33.750509   20.711398
 154 Q     0.6645    0     0.000    6.179404   29.971056   11.338357
 155 Q     0.6645    0     0.000    4.592035   28.723837    9.089583
 156 Q    -1.3290    0     0.000    5.536898   29.857673    9.826576
 157 Q     0.6645    0     0.000    5.272336   24.642029   20.257864
 158 Q     0.6645    0     0.000    2.683411   25.001077   21.939720
 159 Q    -1.3290    0     0.000    3.836144   24.150700   21.108241
 160 Q     0.6645    0     0.000   23.810549    5.158952   22.657816
 161 Q     0.6645    0     0.000   24.339673    7.558905   24.094008
 162 Q    -1.3290    0     0.000   24.679823    6.368377   23.130248
 163 Q     0.6645    0     0.000   17.933501   35.375673   17.498864
 164 Q     0.6645    0     0.000   19.558665   35.224495   19.936611
 165 Q    -1.3290    0     0.000   18.368138   35.696927   18.991748
 166 Q     0.6645    0     0.000   11.754097   13.322569    8.220309
 167 Q     0.6645    0     0.000   13.322569   13.303672   10.601364
 168 Q    -1.3290    0     0.000   13.020213   13.681617    9.070685
 169 Q     0.6645    0     0.000   31.256070   33.315872   34.411913
 170 Q     0.6645    0     0.000   29.139577   35.035523   33.278077
 171 Q    -1.3290    0     0.000   30.027748   33.731611   33.429255
 172 Q     0.6645    0     0.000   32.465495   31.766296   22.204282
 173 Q     0.6645    0     0.000   32.371009   34.468605   21.240522
 174 Q    -1.3290    0     0.000   32.182036   32.937927   21.089344
 175 Q     0.6645    0     0.000   28.062433   10.563569   14.475302
 176 Q     0.6645    0     0.000   28.667145   13.454850   14.456405
 177 Q    -1.3290    0     0.000   28.364789   12.037555   15.117809
 178 Q     0.6645    0     0.000   35.016625   12.528884   12.793446
 179 Q     0.6645    0     0.000   33.769406   11.659610   10.336802
 180 Q    -1.3290    0     0.000   34.676475   12.585576   11.224973
 181 Q     0.6645    0     0.000   11.130487   19.974405   32.522187
 182 Q     0.6645    0     0.000   12.698960   21.958618   34.015070
 183 Q    -1.3290    0     0.000   11.584021   20.824782   33.826098
 184 Q     0.6645    0     0.000   26.739625   14.664275    3.477096
 185 Q     0.6645    0     0.000   28.138022   15.665830    5.706973
 186 Q    -1.3290    0     0.000   27.306543   14.569788    4.875493
 187 Q     0.6645    0     0.000   12.302117    2.210980   25.341227
 188 Q     0.6645    0     0.000   14.928836    3.099151   24.490851
 189 Q    -1.3290    0     0.000   13.530439    3.250329   25.246741
 190 Q     0.6645    0     0.000    6.217199   37.473269   17.895706
 191 Q     0.6645    0     0.000    8.579357   35.734721   17.517761
 192 Q    -1.3290    0     0.000    7.823466   37.076427   17.895706
 193 Q     0.6645    0     0.000   16.761871   12.207631   29.063988
 194 Q     0.6645    0     0.000   18.141371   10.204521   30.537974
 195 Q    -1.3290    0     0.000   17.857912   11.697405   30.046646
 196 Q     0.6645    0     0.000   14.267432   13.530439   39.778735
 197 Q     0.6645    0     0.000   14.078460   14.286330   36.811865
 198 Q    -1.3290    0     0.000   14.550891   13.417056   38.115776
 199 Q     0.6645    0     0.000   30.594666   24.698721   11.262768
 200 Q     0.6645    0     0.000   29.819878   25.001077    8.636048
 201 Q    -1.3290    0     0.000   30.178926   24.131803    9.883268
 202 Q     0.6645    0     0.000   27.041981   22.336563   34.393016
 203 Q     0.6645    0     0.000   24.963282   22.393255   36.282742
 204 Q    -1.3290    0     0.000   26.342782   22.827892   35.659132
 205 Q     0.6645    0     0.000   22.412152   12.491090   36.471714
 206 Q     0.6645    0     0.000   25.530200   12.831240   36.282742
 207 Q    -1.3290    0     0.000   23.886138   13.133597   36.774071
 208 Q     0.6645    0     0.000   24.623132   22.090899    6.481761
 209 Q     0.6645    0     0.000   26.229399   23.035762    4.176295
 210 Q    -1.3290    0     0.000   25.738070   21.958618    5.310130
 211 Q     0.6645    0     0.000   28.081330   32.559981   13.322569
 212 Q     0.6645    0     0.000   26.720728   34.997728   13.946179
 213 Q    -1.3290    0     0.000   27.098673   33.788303   13.001316
 214 Q     0.6645    0     0.000   32.182036   30.519077   14.380816
 215 Q     0.6645    0     0.000   31.879680   29.857673   11.621816
 216 Q    -1.3290    0     0.000   31.369454   30.122235   13.114699
 217 Q     0.6645    0     0.000   35.205598   20.919268    7.237651
 218 Q     0.6645    0     0.000   35.602440   18.216960    7.199857
 219 Q    -1.3290    0     0.000   35.300084   19.501974    7.936850
 220 Q     0.6645    0     0.000   18.065782    5.933740   32.786748
 221 Q     0.6645    0     0.000   15.609138    7.105370   31.426146
 222 Q    -1.3290    0     0.000   17.196508    6.803014   31.671810
 223 Q     0.6645    0     0.000   12.812343    0.812582   17.442172
 224 Q     0.6645    0     0.000   14.040665    0.793685   20.106686
 225 Q    -1.3290    0     0.000   13.606028    1.455089   18.708289
 226 Q     0.6645    0     0.000   23.357015    8.409281   10.676953
 227 Q     0.6645    0     0.000   22.733405    5.914843   12.132042
 228 Q    -1.3290    0     0.000   22.449946    7.445521   11.621816
 229 Q     0.6645    0     0.000    7.199857   14.229638   33.750509
 230 Q     0.6645    0     0.000    6.481761   12.925727   31.426146
 231 Q    -1.3290    0     0.000    6.368377   14.059562   32.446598
 232 Q     0.6645    0     0.000   25.133358   18.292549    3.136945
 233 Q     0.6645    0     0.000   23.867241   17.272097    0.623610
 234 Q    -1.3290    0     0.000   25.114460   17.555556    1.644062
 235 Q     0.6645    0     0.000    9.902165   26.815214    6.765220
 236 Q     0.6645    0     0.000    8.938405   29.593111    7.199857
 237 Q    -1.3290    0     0.000    9.505322   28.326995    6.330583
 238 Q     0.6645    0     0.000   10.998206    8.371487   22.865686
 239 Q     0.6645    0     0.000   11.149384    6.406172   24.623132
 240 Q    -1.3290    0     0.000   10.752542    7.880158   24.245186
 241 Q     0.6645    0     0.000   26.853008   29.517522   37.907906
 242 Q     0.6645    0     0.000   27.703385   26.607344   37.095324
 243 Q    -1.3290    0     0.000   27.325440   27.930152   38.077982
 244 Q     0.6645    0     0.000   26.116015    1.114938   27.967947
 245 Q     0.6645    0     0.000   24.018419    2.966870   27.041981
 246 Q    -1.3290    0     0.000   25.095563    1.681856   26.947495
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 491 Q     0.6645    0     0.000   18.292549    8.277000   12.169836
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 493 Q     0.6645    0     0.000   11.848583   30.235618   36.622892
 494 Q     0.6645    0     0.000   10.299007   32.862337   36.263845
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 496 Q     0.6645    0     0.000   17.404378   37.265399   24.396364
 497 Q     0.6645    0     0.000   20.314556   37.095324   24.717618
 498 Q    -1.3290    0     0.000   18.746083   36.566201   24.849899
 499 Q     0.6645    0     0.000    7.332137    3.911733   21.731851
 500 Q     0.6645    0     0.000    8.144720    1.360603   22.771200
 501 Q    -1.3290    0     0.000    8.106925    2.947973   22.714508
 502 Q     0.6645    0     0.000    1.114938   29.063988   24.018419
 503 Q     0.6645    0     0.000   -1.228322   27.514413   23.300323
 504 Q    -1.3290    0     0.000    0.321253   27.835666   23.319220
 505 Q     0.6645    0     0.000   26.380577    8.957302   34.638680
 506 Q     0.6645    0     0.000   25.643584    8.352590   31.860783
 507 Q    -1.3290    0     0.000   25.624686    8.201411   33.448153
 508 Q     0.6645    0     0.000   32.333214   16.213850   25.927043
 509 Q     0.6645    0     0.000   29.744289   15.212295   25.038871
 510 Q    -1.3290    0     0.000   31.218276   15.061117   25.681378
 511 Q     0.6645    0     0.000   27.835666    7.634494   28.005741
 512 Q     0.6645    0     0.000   29.612009    5.536898   29.120680
 513 Q    -1.3290    0     0.000   29.082885    7.048678   28.931707
 514 Q     0.6645    0     0.000   28.194714   28.856118    5.574692
 515 Q     0.6645    0     0.000   27.306543   31.539529    5.612487
 516 Q    -1.3290    0     0.000   27.155365   29.989954    5.536898
 517 Q     0.6645    0     0.000    6.727425   29.989954   15.722521
 518 Q     0.6645    0     0.000    4.327473   31.596221   15.098912
 519 Q    -1.3290    0     0.000    5.158952   30.311207   15.495754
 520 Q     0.6645    0     0.000   31.426146    7.010884   15.798110
 521 Q     0.6645    0     0.000   31.445043    7.067576   12.982419
 522 Q    -1.3290    0     0.000   30.783639    6.765220   14.437508
 523 Q     0.6645    0     0.000   18.179165   12.963521    0.774788
 524 Q     0.6645    0     0.000   19.161823   15.609138    0.793685
 525 Q    -1.3290    0     0.000   18.160268   14.475302    1.190527
 526 Q     0.6645    0     0.000    5.971535   12.188734   23.942830
 527 Q     0.6645    0     0.000    7.369932    9.883268   23.678268
 528 Q    -1.3290    0     0.000    6.066021   10.733644   23.545988
 529 Q     0.6645    0     0.000    4.724315    6.595144   18.576008
 530 Q     0.6645    0     0.000    3.760555    3.873939   18.311446
 531 Q    -1.3290    0     0.000    4.497548    5.064466   19.010645
 532 Q     0.6645    0     0.000   14.172946   13.983973   14.380816
 533 Q     0.6645    0     0.000   15.080015   11.168281   13.417056
 534 Q    -1.3290    0     0.000   14.002871   12.396603   13.851693
 535 Q     0.6645    0     0.000    7.691185   20.465734    7.596699
 536 Q     0.6645    0     0.000    5.877048   20.371248    9.902165
 537 Q    -1.3290    0     0.000    6.292788   20.446837    8.371487
 538 Q     0.6645    0     0.000   34.393016   15.080015   19.350796
 539 Q     0.6645    0     0.000   35.337879   17.139816   21.240522
 540 Q    -1.3290    0     0.000   35.073317   16.497309   19.785433
 541 Q     0.6645    0     0.000   12.264323   22.147590   23.073556
 542 Q     0.6645    0     0.000   11.357254   19.369693   23.810549
 543 Q    -1.3290    0     0.000   11.224973   20.900371   23.262529
 544 Q     0.6645    0     0.000   15.382371   31.898577   20.975960
 545 Q     0.6645    0     0.000   17.404378   30.556872   22.695611
 546 Q    -1.3290    0     0.000   15.911494   30.897022   22.128693
 547 Q     0.6645    0     0.000   13.587131   24.169597    8.031336
 548 Q     0.6645    0     0.000   12.963521   25.775864   10.091138
 549 Q    -1.3290    0     0.000   12.585576   25.038871    8.787227
 550 Q     0.6645    0     0.000   23.451501   38.021290   11.791891
 551 Q     0.6645    0     0.000   22.242077   40.515728   11.149384
 552 Q    -1.3290    0     0.000   23.149145   39.306304   10.884823
 553 Q     0.6645    0     0.000    9.769884   10.223418   33.240283
 554 Q     0.6645    0     0.000   11.262768   12.566679   33.769406
 555 Q    -1.3290    0     0.000   10.979309   11.262768   32.975721
 556 Q     0.6645    0     0.000   29.800981   11.489535   37.114221
 557 Q     0.6645    0     0.000   30.122235   11.470638   34.204043
 558 Q    -1.3290    0     0.000   29.309652   11.432843   35.602440
 559 Q     0.6645    0     0.000   32.484392   32.408803   30.878125
 560 Q     0.6645    0     0.000   32.881235   34.071762   28.591556
 561 Q    -1.3290    0     0.000   33.221385   32.881235   29.555317
 562 Q     0.6645    0     0.000   15.476857   25.246741   36.339434
 563 Q     0.6645    0     0.000   16.780768   25.681378   33.656022
 564 Q    -1.3290    0     0.000   16.157158   24.812104   34.959933
 565 Q     0.6645    0     0.000   30.821433    8.163617    9.732090
 566 Q     0.6645    0     0.000   33.108002    6.859706    8.749432
 567 Q    -1.3290    0     0.000   32.333214    7.974644    9.580911
 568 Q     0.6645    0     0.000   28.723837   19.407487    6.746322
 569 Q     0.6645    0     0.000   31.426146   19.728741    7.426624
 570 Q    -1.3290    0     0.000   30.178926   18.953953    6.859706
 571 Q     0.6645    0     0.000   26.739625    8.088028    7.313240
 572 Q     0.6645    0     0.000   26.607344   10.714747    8.428179
 573 Q    -1.3290    0     0.000   27.041981    9.202966    8.409281
 574 Q     0.6645    0     0.000   35.526851   29.177372   17.253200
 575 Q     0.6645    0     0.000   33.145796   30.481283   18.670494
 576 Q    -1.3290    0     0.000   33.977276   29.460830   17.725631
 577 Q     0.6645    0     0.000   39.022845   18.727186   15.212295
 578 Q     0.6645    0     0.000   41.158235   19.142926   13.171391
 579 Q    -1.3290    0     0.000   40.553523   18.878364   14.626480
 580 Q     0.6645    0     0.000    5.499103   20.144481   13.870590
 581 Q     0.6645    0     0.000    3.722760   17.971296   13.417056
 582 Q    -1.3290    0     0.000    5.045569   18.821672   13.152494
 583 Q     0.6645    0     0.000    6.576247   25.171152   13.889487
 584 Q     0.6645    0     0.000    4.856596   24.434159   11.602918
 585 Q    -1.3290    0     0.000    5.404617   24.396364   13.095802
 586 Q     0.6645    0     0.000    7.974644   12.604473    6.368377
 587 Q     0.6645    0     0.000    8.465973    9.769884    7.010884
 588 Q    -1.3290    0     0.000    8.862816   11.243870    6.538452
 589 Q     0.6645    0     0.000   29.876570    1.303911   22.166488
 590 Q     0.6645    0     0.000   30.821433    3.495993   20.616912
 591 Q    -1.3290    0     0.000   30.103337    2.097596   20.805885
 592 Q     0.6645    0     0.000    4.951082   15.306782   19.653152
 593 Q     0.6645    0     0.000    4.232987   13.983973   17.139816
 594 Q    -1.3290    0     0.000    4.195192   15.117809   18.254754
 595 Q     0.6645    0     0.000   10.582466   18.727186    3.666069
 596 Q     0.6645    0     0.000   11.640713   19.464179    6.254994
 597 Q    -1.3290    0     0.000   10.525775   19.350796    5.140055
 598 Q     0.6645    0     0.000   17.801220    7.540007    3.666069
 599 Q     0.6645    0     0.000   17.196508    9.202966    5.839254
 600 Q    -1.3290    0     0.000   17.366583    7.842363    5.121158
 601 Q     0.6645    0     0.000   16.913049   26.380577   12.793446
 602 Q     0.6645    0     0.000   15.703624   29.045091   11.886377
 603 Q    -1.3290    0     0.000   15.684727   27.457721   12.302117
 604 Q     0.6645    0     0.000   36.112666   27.835666   36.018180
 605 Q     0.6645    0     0.000   36.963043   27.760077   33.164694
 606 Q    -1.3290    0     0.000   35.923694   27.892358   34.374118
 607 Q     0.6645    0     0.000   29.914365   16.913049   11.111590
 608 Q     0.6645    0     0.000   32.276522   15.287884   11.678508
 609 Q    -1.3290    0     0.000   30.934817   16.062672   12.056453
 610 Q     0.6645    0     0.000   10.166727   24.642029   14.683172
 611 Q     0.6645    0     0.000   11.281665   27.287645   14.626480
 612 Q    -1.3290    0     0.000   10.166727   26.191604   14.985528
 613 Q     0.6645    0     0.000   27.778974   28.629351   11.395049
 614 Q     0.6645    0     0.000   26.418371   28.893913    8.787227
 615 Q    -1.3290    0     0.000   26.815214   28.213611   10.204521
 616 Q     0.6645    0     0.000   26.890803    4.932185   13.587131
 617 Q     0.6645    0     0.000   26.304988    2.305466   12.453295
 618 Q    -1.3290    0     0.000   25.927043    3.722760   13.171391
 619 Q     0.6645    0     0.000    8.654946   26.607344   32.408803
 620 Q     0.6645    0     0.000   10.620261   28.686043   33.070207
 621 Q    -1.3290    0     0.000    9.996651   27.476618   32.257625
 622 Q     0.6645    0     0.000   38.191365   23.281426   30.008851
 623 Q     0.6645    0     0.000   40.855879   23.545988   28.969502
 624 Q    -1.3290    0     0.000   39.381893   24.056214   29.366344
 625 Q     0.6645    0     0.000   25.492406   31.142687   26.550652
 626 Q     0.6645    0     0.000   24.528645   32.484392   29.120680
 627 Q    -1.3290    0     0.000   25.511303   32.163139   27.873460
 628 Q     0.6645    0     0.000    8.465973   15.873700   25.303433
 629 Q     0.6645    0     0.000    6.028226   17.215405   25.246741
 630 Q    -1.3290    0     0.000    6.916398   15.968186   25.246741

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.090229333673     0.00000000     0.00000000
 H      1   2   0     1.083558950865   110.26149331     0.00000000
 C      1   2   3     1.507149627608   112.03270020   244.48807591
 H      4   1   2     1.124010676106   100.71621401    63.78837562
 H      4   1   2     1.105848090833   106.16819586   171.97239664
 C      4   1   2     1.585244460643   115.34128950   297.30066041
 H      7   4   1     1.070560600807   100.74828213   312.87026750
 H      7   4   1     1.136397817668   108.65722238   205.75425254
 C      7   4   1     1.515189757093   119.60763319    76.78866890
 H     10   7   4     1.100727032465   112.63231415   286.45952344
 H     10   7   4     1.108377192115   108.36758784   162.82547087
 O     10   7   4     1.392731129831   113.94601512    46.11478864
 H     13  10   7     0.940797534010   111.66371666    64.37760305
 O      1   2   3     1.484621163799   106.90281021   120.43189318
 H     15   1   2     0.967109094156   107.33477534    10.51143212
 O     13  10   7     2.788852810745   102.71800236   196.38874241
 H     17  13  10     0.963587048481    13.67714503   199.72614631
 H     17  13  10     1.022790301088    87.62707236    30.73589268
 O     15   1   2     2.742371236722   108.55241303   189.21164004
 H     20  15   1     0.963587048481    98.11897980   258.99859595
 H     20  15   1     0.966126285741    11.88289235   354.51431236
 O     16  15   1     2.679720134641   107.78759256   193.09571980
 H     23  16  15     0.956242647031    99.48348875   137.90110028
 H     23  16  15     0.988888264669    49.24647954    43.98197030
 O      2   1   3     2.436678066549   121.30953640    11.94893375
 H     26   2   1     0.985139584018   110.63354447   236.15202521
 H     26   2   1     0.999799979996   133.30050797    42.20061873
 O      8   7   4     2.528121832507   137.18923698   238.00356224
 H     29   8   7     0.984835011563   118.40520562   223.97241094
 H     29   8   7     0.995037687728   125.29316122     3.27881410
 O     12  10   7     2.844398003093   153.03020469   181.66455975
 H     32  12  10     0.950683964312    72.84726245   269.54008677
 H     32  12  10     0.968813707583   145.84148352   178.70196027
 O      3   1   2     2.700388860887   139.94308503   108.50896693
 H     35   3   1     0.952732911156    66.94079158   317.33728889
 H     35   3   1     1.032811696293   124.70957787   227.76536418
 O     21  20  15     2.009601950636   163.77477203   107.15622871
 H     38  21  20     0.982649479723    82.00673585   210.63793659
 H     38  21  20     0.993629709701   136.36146283    93.03815226
 O     26   2   1     3.251599606348   101.23952727   145.17929715
 H     41  26   2     0.983361581515    19.45670909   322.32899697
 H     41  26   2     0.947734139936   118.37869091   326.00533507
 O     12  10   7     2.944961799413   135.33143162   305.49448286
 H     44  12  10     0.979489663039    44.60796537   191.08085584
 H     44  12  10     0.994635611669   137.08453711   153.77629699
 O     23  16  15     2.765827181875   143.31844115   297.29961535
 H     47  23  16     0.995439601382   119.83896299    71.93974256
 H     47  23  16     0.960104161016    16.09470286    75.44713564
 O     25  23  16     2.070096616103   138.81001910   188.93168132
 H     50  25  23     0.945409963984    90.28983371   345.53301852
 H     50  25  23     0.977650244208    87.21030746   101.81509148
 O     27  26   2     2.739689763459   100.16446366   117.90773937
 H     53  27  26     0.948314293892    70.21337299    30.03372627
 H     53  27  26     0.975551126287    86.08033848   277.07899121
 O     36  35   3     1.902025236426   142.87278254   262.19898590
 H     56  36  35     0.950420959365   101.84946200   239.73940440
 H     56  36  35     0.971905345185   125.17777045   119.67571454
 O     35   3   1     2.596709456216    96.05285850    89.17299406
 H     59  35   3     0.962340895941     7.73201011   166.12260833
 H     59  35   3     0.945780101292    91.11056312   329.84050113
 O     14  13  10     2.136094567195   155.02392018   165.79756815
 H     62  14  13     0.971699542040   120.90875546    44.97800281
 H     62  14  13     0.958853482029    88.09184097   155.14631388
 O      9   7   4     2.683598330600   135.62199400    19.67907808
 H     65   9   7     0.967677632272    55.13178183    78.43891326
 H     65   9   7     0.947048045244    55.64265836   251.57333083
 O     27  26   2     1.944376506750   155.53503016     8.00367870
 H     68  27  26     0.965090669316   110.17879093   130.49312201
 H     68  27  26     0.955300999685    87.35553965   223.32623518
 O     23  16  15     2.767038127674    66.16488880   236.66751687
 H     71  23  16     0.991261822124   113.42911988   130.31144757
 H     71  23  16     0.947575854483    12.43188608   214.83091809
 O     24  23  16     1.862283544469   162.69640761   100.48722450
 H     74  24  23     1.031649165172   109.72105830   144.25418529
 H     74  24  23     0.950526170076   112.95948374   255.22356635
 O     32  12  10     3.043221976787   102.53301696    17.29768995
 H     77  32  12     0.944351629426   106.99085331   344.43010576
 H     77  32  12     1.006479011207     4.47538212    23.84328763
 O     28  26   2     1.800971959804   161.48369126   248.95996536
 H     80  28  26     1.016562836228   112.61463397    79.12961429
 H     80  28  26     0.966074531286   142.36851988   291.66254435
 O     64  62  14     1.819532907095   148.55209043    46.25647661
 H     83  64  62     0.950894315894   115.26310127   130.29829130
 H     83  64  62     0.951314879522   110.06273677     9.52742422
 O     31  29   8     1.819313057173   163.05592511   226.68299992
 H     86  31  29     0.968349110600   101.79445599   270.70870011
 H     86  31  29     0.998148285577   100.92291767   158.30076731
 O     48  47  23     3.078652302551    97.64499532   265.99835364
 H     89  48  47     1.032279032045    80.95533368    13.07245511
 H     89  48  47     0.998699153900    47.86546954   141.44882376
 O     90  89  48     1.827210989459   144.64789402   224.05752666
 H     92  90  89     0.966902270139   107.90281073   330.15239940
 H     92  90  89     1.003693180210   110.58454015    82.72057499
 O     43  41  26     2.575053397505   122.79942803   280.46922047
 H     95  43  41     0.940638081304    61.46152275   206.34842660
 H     95  43  41     0.974987179403   140.46145889   133.24836956
 O     19  17  13     2.063249863686   155.06072222   171.46393714
 H     98  19  17     0.975807358037    88.35204570   292.04295425
 H     98  19  17     0.963068014213   116.25483165   172.60600768
 Q     82  80  28     4.543676925135    85.08349545   232.51179037
 Q    101  82  80     1.531045394494    42.01037754    30.66101523
 Q    102 101  82     0.836241591886    25.66596525    23.47541233
 Q     84  83  64     5.884556058022   148.75124173   281.50881017
 Q    104  84  83     1.519341962825   114.51388613   167.11094841
 Q    105 104  84     0.846522297403    27.61891754   266.65666894
 Q     59  35   3     5.378261800991   124.65692443   208.71613773
 Q    107  59  35     1.565215640096    31.52270841    56.81709191
 Q    107  59  35     0.850764362206    37.26061971   101.02274090
 Q     76  74  24     2.369345901298   169.22256728   178.51004033
 Q    110  76  74     1.428040615669    72.36757944   137.66374419
 Q    110  76  74     0.792148975888    46.24507723   122.76685401
 Q    109 107  59     4.556884900894   111.77243504   121.46492039
 Q    113 109 107     1.540811474516   105.19907810    58.42224877
 Q    114 113 109     0.842496290793    24.10816624   205.70523388
 Q     59  35   3     5.289281614737   132.73782522    96.35663239
 Q    116  59  35     1.601749044014    66.23160804   203.97928596
 Q    116  59  35     0.862902080192    49.03059992   220.68969855
 Q     98  19  17     7.736497915724   120.25704090    64.98999782
 Q    119  98  19     1.561697794069    46.64593518     0.42912645
 Q    120 119  98     0.854517407664    25.01684709    66.67812904
 Q     74  24  23     3.112378511685    85.32704089    31.46991793
 Q    122  74  24     1.470068025637    19.99916740   232.09465001
 Q    123 122  74     0.804611707596    26.01371029   201.59691593
 Q    110  76  74     3.767983545612   104.62063550    14.57017115
 Q    125 110  76     1.512514462741    78.04127004   246.79007229
 Q    125 110  76     0.827586853448    62.98956198   267.92573555
 Q    124 123 122     4.243359518118   122.12315693   112.11945749
 Q    128 124 123     1.367077174120     6.83269222   249.75930316
 Q    128 124 123     0.784920378128    32.36796120   184.78599733
 Q    120 119  98     6.815746474158   116.27052152   268.01346192
 Q    131 120 119     1.569554076800    34.14512882   125.92153586
 Q    131 120 119     0.842258867570    42.31695097    91.16095848
 Q    104  84  83     2.651395858788    65.84724556   333.05764675
 Q    134 104  84     1.458937969895   101.69203926    40.68850321
 Q    135 134 104     0.792338311582    26.25674307   173.93420109
 Q    101  82  80     4.005009363285    80.04717747   287.60868510
 Q    137 101  82     1.526040628555    93.71870389    94.83589318
 Q    137 101  82     0.834505841801    69.38400109    90.16799245
 Q     53  27  26     3.979572841399   163.25721836    89.21003236
 Q    140  53  27     1.516608057476    42.91154137   166.02843857
 Q    141 140  53     0.825893455598    26.47497512   218.53783787
 Q     41  26   2     2.325274177382    95.78726024   223.27096084
 Q    143  41  26     1.613133596451   145.35788860   203.03398219
 Q    144 143  41     0.849764673307    21.21323001   109.62256241
 Q    103 102 101     2.293229164301   127.07872193   119.14573018
 Q    146 103 102     1.508542342793   174.03461575   343.43950043
 Q    146 103 102     0.815475321515   160.51769820   168.63813757
 Q     77  32  12     3.298166157124   134.81086150   124.07094914
 Q    149  77  32     1.445994467486    18.33950395   277.91107540
 Q    150 149  77     0.795550124128    28.31752686   181.07396732
 Q    108 107  59     2.280394702678   163.54956379   193.96041675
 Q    152 108 107     1.546156525065    81.27899864   169.25020254
 Q    152 108 107     0.827647267862    64.42027686   150.93821917
 Q    138 137 101     4.558300121756    98.68505886   130.22187338
 Q    155 138 137     1.599156027409   135.31089374   248.63662089
 Q    155 138 137     0.871320836432   157.61294290   234.09966225
 Q    139 137 101     2.221643535764   100.75595134    43.13762836
 Q    158 139 137     1.644718820954   122.38886112   337.95674147
 Q    159 158 139     0.876470193446    24.39935732   201.38263303
 Q    120 119  98     3.252107009310   166.81380778    24.56604129
 Q    161 120 121     1.506286825276    90.36375874   311.56441646
 Q    161 120 121     0.826861536172    78.06062244   333.12832483
 Q    118 116  59     2.174718372571    99.22078309   349.42926291
 Q    164 118 116     1.552449677123   176.14450882   186.57343541
 Q    164 118 116     0.840178552452   161.15414190     4.82389616
 Q    135 134 104     2.556638417923   132.69331439    34.42430881
 Q    167 135 134     1.508840614512    70.65874837   181.27380828
 Q    167 135 134     0.829156197589    49.56161026   199.68899175
 Q     57  56  36     5.731666424348   158.47000511    87.99803467
 Q    170  57  56     1.562849960809    69.68879808   323.24294038
 Q    171 170  57     0.838689453850    23.47067183   339.93845714
 Q    152 108 107     2.726462910072   125.81224222   343.16816212
 Q    173 152 108     1.519045753096    65.57147359    10.30764668
 Q    174 173 152     0.820060973343    26.73905605   299.72737987
 Q     33  32  12     3.551802359366   118.96841447   238.78181843
 Q    176  33  32     1.563137869799    94.25986068   110.99535155
 Q    177 176  33     0.842970936628    24.16627246    59.35271000
 Q    177 176  33     3.507720057245    93.49547526   164.39671139
 Q    179 177 176     1.528790371503    80.89928036    68.08742759
 Q    180 179 177     0.831504660239    24.88190346   116.49528477
 Q    145 144 143     1.905387099778   119.56108332   197.11906541
 Q    182 145 144     1.554187890829   159.70567663   182.76740187
 Q    183 182 145     0.847407812095    24.47346278   190.99576053
 Q     88  86  31     4.644857371330    92.88191123   202.00460416
 Q    185  88  86     1.490268432196    41.75462459   355.22476153
 Q    185  88  86     0.800062497559    52.40208083    28.48918400
 Q    149  77  32     3.307582198525    93.85959277   159.00732410
 Q    188 149  77     1.534763825479    70.12866529   335.37312743
 Q    189 188 149     0.844985206971    25.45071557    93.96960781
 Q    137 101  82     4.867206591054   150.89743961   259.19746510
 Q    191 137 101     1.564896162689    50.87916943   165.93440425
 Q    192 191 137     0.839106667832    24.67655135   226.81314648
 Q     43  41  26     2.192646802383    99.07878511   144.90781820
 Q    194  43  41     1.504958471188   164.66139278   303.44682885
 Q    194  43  41     0.824439203338   139.00524141   313.36830590
 Q    184 183 182     5.180588769628   105.36466646   118.92830790
 Q    197 184 183     1.623237505727    37.94617570   251.15785416
 Q    198 197 184     0.866140866141    23.19591144   165.38910418
 Q     89  48  47     2.209615351141   146.75689069   160.18134179
 Q    200  89  48     1.458012345627   173.60496388   123.06035543
 Q    200  89  48     0.819328993750   148.70524492   175.15092092
 Q    112 110  76     1.858763029544   108.69687408   243.69821300
 Q    203 112 110     1.486909546677   115.36566663   296.14638859
 Q    203 112 110     0.808331615118   140.75466737   293.00553217
 Q    195 194  43     4.053553996187   117.49507341    33.73361626
 Q    206 195 194     1.662798845321   122.61365275   260.36271369
 Q    206 195 194     0.865794432877   139.69953483   279.62404159
 Q     88  86  31     2.272993620757   125.72396864   135.74960631
 Q    209  88  86     1.568725597420   137.95837779     9.22234013
 Q    209  88  86     0.858719977641   119.02071197    29.99537235
 Q    113 109 107     2.499179865476    53.98617865   164.96976502
 Q    212 113 109     1.513737097385    70.48755028    18.15523489
 Q    213 212 113     0.836420946653    26.34701128    30.49520985
 Q    212 113 109     2.487749987438   122.30711535   243.76784199
 Q    215 212 113     1.509867543859    77.90879188   315.28968631
 Q    215 212 113     0.823346828499    58.12932748   297.51067668
 Q    202 200  89     3.453346203322   109.54980264   305.08812187
 Q    218 202 200     1.445475700245   127.19431765   100.22568925
 Q    219 218 202     0.800062497559    28.76122327   308.79060242
 Q    195 194  43     2.554466676236   148.98076051   166.02776020
 Q    221 195 194     1.610217376630    57.56679629     0.18356517
 Q    222 221 195     0.864927742647    22.70413575    31.99412123
 Q    149  77  32     2.493311051594   112.55475177    63.86544604
 Q    224 149  77     1.552642908076    69.57472760    67.94672709
 Q    225 224 149     0.850294066779    25.01132517   320.37397144
 Q     34  32  12     2.947761862838   156.92272754     6.14188141
 Q    227  34  32     1.563393744391    72.54049063   168.80828606
 Q    227  34  32     0.860523096727    54.73330323   188.98200778
 Q    144 143  41     2.587257234988   136.21721088    27.28932888
 Q    230 144 143     1.460616308275    72.35311552   244.45304649
 Q    231 230 144     0.809444253794    26.78850087   289.50593558
 Q    185  88  86     2.107439204343    55.65689676   223.66760129
 Q    233 185  88     1.584108582137    86.08560315   204.87883318
 Q    234 233 185     0.865852181380    25.16704346   308.59542296
 Q    156 155 138     3.229411711133    87.44630636   273.37032916
 Q    236 156 155     1.572863630452    50.94025062   297.01068273
 Q    236 156 155     0.858487041253    66.28111379   274.68258180
 Q    151 150 149     2.063904067538    88.34573813   122.17574958
 Q    239 151 150     1.397461985172    98.17643224   260.71574282
 Q    239 151 150     0.785748051223   129.24253311   257.11462014
 Q    170  57  56     3.590473506378    60.26999605    69.71104845
 Q    242 170  57     1.661023780685   102.11241812    65.33269215
 Q    242 170  57     0.881022133661   113.71827839    83.60874607
 Q    120 119  98     1.870427758562    95.77654306   271.50443023
 Q    245 120 119     1.559679454247    91.96047646   154.26402154
 Q    245 120 119     0.820487659871    81.88626903   177.41583347
 Q     77  32  12     2.025660386146   102.91494214   225.50556455
 Q    248  77  32     1.539642815721   154.84021312   259.44896238
 Q    249 248  77     0.805357063668    23.26946902   230.03578036
 Q    151 150 149     2.293686988235   111.28179800   233.09853282
 Q    251 151 150     1.467412689055   138.12312638   343.26720342
 Q    252 251 151     0.804673846972    27.77951189   221.53001539
 Q    141 140  53     3.599916665702   132.21462413   168.25506409
 Q    254 141 140     1.584865924929    23.82729452   183.17500405
 Q    255 254 141     0.849117188614    25.54370879   228.64826292
 Q    117 116  59     2.554270933163   127.53131670   324.14904365
 Q    257 117 116     1.622682963490    94.27962603   337.41278645
 Q    258 257 117     0.850764362206    21.66482547   249.65755717
 Q    253 252 251     5.292145122727    90.48168059   179.04610372
 Q    260 253 252     1.566045976337   134.02163026    23.13298185
 Q    261 260 253     0.835822947759    23.96484889    53.43159571
 Q    210 209  88     2.898309852310    95.59904312   223.88907786
 Q    263 210 209     1.521216618368    76.17167997   321.29447466
 Q    264 263 210     0.817863069224    25.20408441   246.36392985
 Q    137 101  82     2.645335517472   121.06172975   281.60790138
 Q    266 137 101     1.542400726141    53.69673966    51.25288647
 Q    267 266 137     0.842970936628    24.13947585    56.93240487
 Q    220 219 218     2.327960480764   125.98638117   201.43135846
 Q    269 220 219     1.472718574610   136.62163065   186.96095801
 Q    270 269 220     0.818046453449    26.15407481   220.64509965
 Q    178 177 176     2.252420919811   124.03444915   204.63172837
 Q    272 178 177     1.491777463297   137.81814090   152.84866057
 Q    273 272 178     0.816455755078    25.97900745   217.64036260
 Q    256 255 254     2.187784267244   108.70657703   147.77212692
 Q    275 256 255     1.569108026874   128.00665688   347.53553992
 Q    275 256 255     0.846226919922   150.31553657   336.93937955
 Q    103 102 101     2.126805115661   105.02282728   238.20202912
 Q    278 103 102     1.478309845736   146.72182527   292.28032647
 Q    279 278 103     0.818596359630    27.96865652   214.57251511
 Q    192 191 137     2.504356204696   133.62506723   106.26823841
 Q    281 192 191     1.614713596896   107.74530275   159.95345446
 Q    281 192 191     0.856854713472   103.44115485   182.87183241
 Q    252 251 151     3.930979521697    89.57884753    99.81569262
 Q    284 252 251     1.550161281932    69.94947993    71.88083266
 Q    285 284 252     0.814555093287    25.14854833   202.72219963
 Q     81  80  28     2.386985546668   154.39369546   269.96670323
 Q    287  81  80     1.491878011099    87.72436227   295.11687258
 Q    287  81  80     0.808764489824    65.76941548   308.23147293
 Q    169 167 135     2.136492452596   117.04945861    88.83932848
 Q    290 169 167     1.478005412710   134.22604151   257.50739740
 Q    291 290 169     0.820304821393    26.49277736   181.02705828
 Q    291 290 169     2.414145811669   151.41512839    42.83430364
 Q    293 291 290     1.535284989831    58.87075020   269.13687416
 Q    294 293 291     0.840773453434    24.76649222   328.34978060
 Q    222 221 195     2.433639250177   106.54319672   176.43708057
 Q    296 222 221     1.520822146078    62.94228478   236.04082937
 Q    296 222 221     0.828070045346    51.92403505   210.11737721
 Q    154 152 108     2.078292568432   124.36384122   284.55303560
 Q    299 154 152     1.577276133085   161.58590029    31.56948381
 Q    300 299 154     0.844866853415    22.24596503   129.07978571
 Q    208 206 195     1.944299359667    87.42597593   127.02710626
 Q    302 208 206     1.456468331273   142.98371836   266.49102520
 Q    302 208 206     0.808640834982   169.26022810   247.01627009
 Q    272 178 177     4.149831321873   111.11741062   270.46176861
 Q    305 272 178     1.559422970204    85.32356023   231.74091945
 Q    305 272 178     0.827586853448    73.10474033   251.25884444
 Q    303 302 208     2.360190670264   112.88316851    58.23084379
 Q    308 303 302     1.603589723090    82.73069536   183.70236701
 Q    309 308 303     0.865043351515    22.27031380    22.83562939
 Q    129 128 130     2.937635103276    91.40401037   178.06008913
 Q    311 129 128     1.509569475049    41.61087139   235.72219307
 Q    312 311 129     0.827586853448    25.20003260   330.60567568
 Q    261 260 253     3.039555888613   108.52415699   346.30134682
 Q    314 261 260     1.502131818450    49.64932900    50.38415617
 Q    315 314 261     0.802122185206    25.38032630   133.01277753
 Q    284 252 251     3.078408679821   148.10946750   241.85201059
 Q    317 284 252     1.564960063388    91.08233155   112.47783936
 Q    318 317 284     0.842911620515    23.34868193   174.99994194
 Q     75  74  24     2.356289455903   167.35459489   204.96360403
 Q    320  75  74     1.476583895348    70.00835350   304.81861152
 Q    321 320  75     0.816945530620    26.68559167   312.90932402
 Q    107  59  35     3.163668756365   124.20785611    89.59017834
 Q    323 107  59     1.534503176927    39.71428128   358.62516620
 Q    323 107  59     0.836241591886    59.65418514   337.62740495
 Q     63  62  14     2.300021739028   160.17710188    16.25133913
 Q    326  63  62     1.574896822017    68.22222270   176.70476900
 Q    327 326  63     0.831023465373    21.96212549    31.66957346
 Q    208 206 195     2.134174313406    92.34488200    46.96679085
 Q    329 208 206     1.480337799288   119.93197589   274.61873549
 Q    330 329 208     0.818840643837    27.16022567   176.63311247
 Q    280 279 278     2.104400152062   120.08348455   166.83130315
 Q    332 280 279     1.509205088780   145.99356001   313.47434915
 Q    332 280 279     0.830481787880   170.68091271   329.49767747
 Q    101  82  80     3.283214887880   151.39491442   110.85205874
 Q    335 101  82     1.490570360634    58.36033670    31.61960110
 Q    336 335 101     0.835104783845    26.89937980   342.58349725
 Q    117 116  59     2.515949125082   125.74161098   237.81057519
 Q    338 117 116     1.607793519081    60.15628905   227.76895032
 Q    338 117 116     0.873040663429    65.32457033   254.84615692
 Q    174 173 152     2.294101131162   135.87499697   115.84423001
 Q    341 174 173     1.432201103197    81.14092375   208.65633758
 Q    341 174 173     0.802807573457    67.32803894   233.48968605
 Q    306 305 272     2.568190024122    90.55223710   234.09485915
 Q    344 306 305     1.574992063472    94.62280958    17.62932830
 Q    345 344 306     0.858254041645    23.55625523   209.70500116
 Q     94  92  90     3.364892271678   170.44858764   226.45565951
 Q    347  94  92     1.510562809022   149.07055751   106.89635970
 Q    347  94  92     0.801186619958   174.15693393   123.62506175
 Q    122  74  24     3.253444328708    84.79511938    76.92402844
 Q    350 122  74     1.522530787866    78.35788109   264.21542800
 Q    351 350 122     0.834565755348    26.41399056   158.62867768
 Q     37  35   3     2.109360092540   149.60790406   332.03132165
 Q    353  37  35     1.602622850205    59.43580984   228.02738842
 Q    353  37  35     0.869310071263    52.71938772   199.63504878
 Q     84  83  64     2.870853531617   117.49485314    39.10386422
 Q    356  84  83     1.547061731154    65.80745465   313.58704064
 Q    357 356  84     0.847820735769    25.24092749   111.69509971
 Q    236 156 155     2.746725322998   151.81460036   189.59648848
 Q    359 236 156     1.512415286884    78.46075875   306.07652820
 Q    359 236 156     0.834086326467    87.59342624   330.48743504
 Q    140  53  27     2.832031073276   108.11386124   301.19186332
 Q    362 140  53     1.591508718167   123.51384964   275.05282445
 Q    362 140  53     0.851821577562   101.12814663   283.31780892
 Q    161 120 121     2.999249906227    72.59020268    83.72394968
 Q    365 161 120     1.509205088780   101.92225345   166.97148410
 Q    366 365 161     0.813510909577    25.67864596   317.43781434
 Q    257 117 116     2.169631305084   113.11389219   155.04914736
 Q    368 257 117     1.410283659410    89.03747113   278.90086719
 Q    369 368 257     0.779551152908    28.27651672    52.64135131
 Q     98  19  17     1.889576672168   119.84002914    41.59030779
 Q    371  98  19     1.666793328520   147.15660618   332.07456526
 Q    372 371  98     0.888763185556    21.82545599   159.46870534
 Q    173 152 108     2.415802144216   113.89520918   125.17812164
 Q    374 173 152     1.401213759567    71.41419491   125.27639293
 Q    375 374 173     0.803181175078    29.69821969   322.23441897
 Q    231 230 144     2.319029969621   163.04588777   243.46204211
 Q    377 231 230     1.544474020500   105.38776421   237.91292745
 Q    378 377 231     0.856212590424    26.27181844     3.43653558
 Q    335 101  82     3.551914976460   137.12746552   278.70815117
 Q    380 335 101     1.532905737480   112.95960978    42.59677564
 Q    381 380 335     0.853580693315    26.83995797   126.66560900
 Q    171 170  57     2.968417086597   114.17006515   300.95737712
 Q    383 171 170     1.535740863557   129.55210707   269.74140379
 Q    383 171 170     0.828552955459   104.87792632   277.12564961
 Q    201 200 202     2.707785072712   149.21530888   238.55722369
 Q    386 201 200     1.494991638773    74.05759233   330.15735821
 Q    387 386 201     0.830662386292    26.01603495     9.65080524
 Q    182 145 144     1.945122104136    98.04832278    95.93220765
 Q    389 182 145     1.580537883127   109.82980843    51.76469554
 Q    390 389 182     0.846758525201    23.54640357   158.93490165
 Q    194  43  41     2.366262876352    78.52700398    95.20770636
 Q    392 194  43     1.550129026888    99.24674325    91.17527233
 Q    393 392 194     0.845399313934    23.90104776   324.65576148
 Q     71  23  16     1.706722004311   126.53790410   307.74882795
 Q    395  71  23     1.605085667496   146.54261584   180.45904209
 Q    396 395  71     0.850470458041    23.60068667   152.54595938
 Q    283 281 192     1.895151708967   110.98704315   355.18977467
 Q    398 283 281     1.513307635611   134.96200757    70.87399299
 Q    398 283 281     0.823953882205   160.97253046    82.98500972
 Q     81  80  28     2.772525924135   129.94528336    37.10529334
 Q    401  81  80     1.595587666034    74.58212286    95.71956690
 Q    401  81  80     0.840297566342    67.83381911    73.48827332
 Q    165 164 166     2.370168770362   100.45806836   296.79174235
 Q    404 165 164     1.521216618368   142.22241724   311.08825696
 Q    404 165 164     0.841724420461   127.25436501   342.76277584
 Q    246 245 120     2.020940375172   156.53690915   133.26820632
 Q    407 246 245     1.571177902085   101.57100644   102.00437312
 Q    408 407 246     0.844037913840    22.99032546   335.27133822
 Q    140  53  27     4.097975109734    77.96502597    51.75547640
 Q    410 140  53     1.530098036075    90.09685903   290.50068275
 Q    410 140  53     0.821340367935    73.45823917   306.81566428
 Q    322 321 320     2.439959016049   127.83580525   205.47932099
 Q    413 322 321     1.515189757093   136.40530324   121.93755279
 Q    414 413 322     0.841724420461    26.16318180   225.52003057
 Q    253 252 251     1.832457366489   122.52927586   128.51541050
 Q    416 253 252     1.612482558045   147.52318681   225.44847872
 Q    417 416 253     0.868849814410    22.69794762   217.24363646
 Q    265 264 263     1.938091845089    93.22598261   255.42149464
 Q    419 265 264     1.389748178628   145.12804504   142.20691308
 Q    420 419 265     0.793347338812    30.09744161   185.38602299
 Q    276 275 256     2.107178207936   129.45907598   325.95544900
 Q    422 276 275     1.617312585742    79.98782865   179.18068164
 Q    423 422 276     0.883345911860    24.08205112   305.52888246
 Q    317 284 252     3.656350639641   143.51964411   319.73930733
 Q    425 317 284     1.592607924129    16.99629047   101.06257816
 Q    426 425 317     0.865678924313    24.00953634   156.72259702
 Q    359 236 156     2.242899908600   124.14280942   182.71649682
 Q    428 359 236     1.566748224827    63.20749798   319.41084869
 Q    429 428 359     0.857612966320    24.58026954    73.53093520
 Q    311 129 128     2.462803280816   132.44769185   304.78983227
 Q    431 311 129     1.565535052306    71.52352520   154.64072827
 Q    432 431 311     0.852818855326    23.62701955    20.47799333
 Q    285 284 252     2.489357346787   149.54550944   306.12401291
 Q    434 285 284     1.579461933698    81.75722637    64.30011277
 Q    435 434 285     0.851410594249    22.86527371    69.84098302
 Q    209  88  86     2.082402458700    76.08838253   181.20782518
 Q    437 209  88     1.493385415758    97.11523377    72.13857459
 Q    437 209  88     0.822313808713    73.86065611    61.30411279
 Q    226 225 224     1.952972094015   116.22057936   229.02218865
 Q    440 226 225     1.483273407029   120.39829519    37.38058334
 Q    440 226 225     0.809814793641   147.23382227    43.89222063
 Q    411 410 140     2.376930794112   104.17777801   158.92278934
 Q    443 411 410     1.526761278000    88.89317238   231.37190361
 Q    443 411 410     0.817129120764   105.25382693   249.22441732
 Q    178 177 176     2.003521899057    85.53778578   112.94427486
 Q    446 178 177     1.667633053162   154.68532654   202.52091600
 Q    447 446 178     0.872525071273    21.72510683   133.23106716
 Q    196 194  43     2.162521676192   132.41776212    64.69980775
 Q    449 196 194     1.499166435056   140.03298550    67.07968848
 Q    449 196 194     0.842970936628   149.84228846   113.10982208
 Q    205 203 112     1.896180371167   111.92037773   117.27050251
 Q    452 205 203     1.620000000000   127.93856852   263.11571473
 Q    453 452 205     0.864002314812    24.14799092   165.96863980
 Q    346 345 344     2.102641196210    81.95997906   166.82941415
 Q    455 346 345     1.598061325482   133.57116699    82.20918188
 Q    455 346 345     0.875099994286   158.53501943    72.87342633
 Q    142 141 140     1.950922858547   107.64496593   267.61054369
 Q    458 142 141     1.527808888572   108.78868696    87.18596697
 Q    458 142 141     0.824317899842   135.23955744    81.08056507
 Q    187 185  88     2.533554814880   115.16390641    55.12317620
 Q    461 187 185     1.467617116281   119.53766764   199.01731278
 Q    462 461 187     0.808764489824    27.13642580   213.17672402
 Q    400 398 283     2.667451967703   125.97525120   206.65393703
 Q    464 400 398     1.519045753096    82.65100681   320.63399470
 Q    465 464 400     0.840654506917    25.67606282   176.10663046
 Q     69  68  27     2.296366695456   134.23756159   231.38466163
 Q    467  69  68     1.610403676101    87.79474522   175.54925740
 Q    468 467  69     0.858254041645    22.52454112    10.22672953
 Q    348 347  94     2.143968283347    87.92432908    16.32992049
 Q    470 348 347     1.566460979405    99.73873818   113.04957777
 Q    470 348 347     0.851880273278    97.65527387    88.44475768
 Q    307 305 272     2.267267077342   121.23551354    51.75215655
 Q    473 307 305     1.536522046702   109.24050194    84.35953676
 Q    473 307 305     0.832466215531   134.72120777    91.93263330
 Q    318 317 284     2.859388046418   140.61715151     6.20208849
 Q    476 318 317     1.494857852774    68.61614608   292.83177490
 Q    476 318 317     0.825893455598    48.89434703   273.57306739
 Q    428 359 236     2.490903450558   120.98398120   183.25508748
 Q    479 428 359     1.549483785007    66.94792456   337.70288994
 Q    480 479 428     0.863365507766    26.39586614   337.86529138
 Q    423 422 276     2.725233934913   149.23776917   288.29337799
 Q    482 423 422     1.574928569809    76.42254282   348.91384625
 Q    482 423 422     0.843089556334    99.48442390   342.45081329
 Q    472 470 348     2.157452201093   128.45961803   268.28613549
 Q    485 472 470     1.564288975861   150.06693444   328.84016864
 Q    485 472 470     0.845990543682   161.11163189    26.06968961
 Q    339 338 117     1.983784262464   120.36871156   291.55529664
 Q    488 339 338     1.618981161101    77.73271190   201.05695790
 Q    488 339 338     0.865621164251    60.50737997   184.25813045
 Q    442 440 226     2.396184467023    87.53374901   166.84284062
 Q    491 442 440     1.476516169908   124.96607507   174.27944655
 Q    491 442 440     0.812773031049   148.50209133   192.63312501
 Q    412 410 140     2.113906336619   107.88114236   330.28458681
 Q    494 412 410     1.624992307674   154.07884104   321.80485379
 Q    494 412 410     0.877382470762   175.54474165     4.69705788
 Q    466 465 464     2.196497211471    88.44212840   110.49767965
 Q    497 466 465     1.551966494484   146.53274718    28.27204520
 Q    497 466 465     0.835822947759   156.89328389   336.11059034
 Q    149  77  32     2.705790087941   142.03732326   216.29756828
 Q    500 149  77     1.519835517416    93.12384144   253.90973560
 Q    500 149  77     0.835822947759    85.44256614   277.77573209
 Q    334 332 333     2.144084886379    92.79088149   227.21747583
 Q    503 334 332     1.534405422305   148.43682625   124.20612813
 Q    504 503 334     0.837496268648    25.48706954   222.09447263
 Q    207 206 195     2.271981514009    97.00146866   308.56872838
 Q    506 207 206     1.554155719354   119.88564966    71.35302848
 Q    507 506 207     0.843860177992    23.21517932   242.09587140
 Q    124 123 122     1.873339264522    87.55509139   230.52201789
 Q    509 124 123     1.542303472083   143.11668171    41.15737240
 Q    510 509 124     0.854634424769    25.87134312   188.35529749
 Q    373 372 371     2.139859808492   108.01592275   175.39453797
 Q    512 373 372     1.569649642436   138.50218617   336.11669880
 Q    513 512 373     0.853463531734    25.39431011   243.80271123
 Q    388 387 386     1.845887320505    91.71915842   276.18259343
 Q    515 388 387     1.495894381298   135.39161738    16.44505967
 Q    515 388 387     0.814186710773   159.07724565    27.07584418
 Q    155 138 137     2.338076132208    23.70286109    11.72689051
 Q    518 155 138     1.563425725770    72.06893116   197.76472706
 Q    519 518 155     0.836719785830    22.78129604    94.19246918
 Q    475 473 307     2.083866598417   111.71003725   203.42837965
 Q    521 475 473     1.490335532691   166.75922327   143.88340563
 Q    521 475 473     0.806783738061   162.68027680   273.10875566
 Q    134 104  84     2.058057336422    63.85821508   201.67563800
 Q    524 134 104     1.493485855306    87.57597572    67.23501789
 Q    525 524 134     0.827647267862    25.73234908   314.06812859
 Q    381 380 335     2.195199307580   120.82098545   336.07917015
 Q    527 381 380     1.433736377442    97.31991088   201.60191310
 Q    527 381 380     0.799687438941    68.66418805   202.98634284
 Q    418 417 416     2.051999025341    82.16316448   105.54977391
 Q    530 418 417     1.534046935397   174.67939857   202.33332397
 Q    531 530 418     0.828190799273    24.30250698   131.15019846
 Q     62  14  13     2.053387445174   105.01028078   246.36489157
 Q    533  62  14     1.646389990251   157.30865891    58.68664113
 Q    533  62  14     0.890000000000   149.53460612   108.22686171
 Q    314 261 260     2.063831388462   130.34196504   260.78200623
 Q    536 314 261     1.553222456701    72.63749437    17.34991597
 Q    537 536 314     0.840297566342    23.00162291   295.24783806
 Q     94  92  90     2.186892772863   132.09768205   162.73727816
 Q    539  94  92     1.561441641561    77.88774116   232.47441677
 Q    540 539  94     0.853287759200    24.68549402   319.65668512
 Q    403 401  81     2.134619404016   129.26677575   273.18828362
 Q    542 403 401     1.594804063200   169.64933721   177.28410537
 Q    543 542 403     0.863191751582    22.67690484    20.78968022
 Q    400 398 283     2.160671192014   107.25232479   109.94576406
 Q    545 400 398     1.573880554553   165.47176315   205.16401494
 Q    545 400 398     0.855219270129   142.50529251   221.52143820
 Q    356  84  83     2.377120106347    83.67015535   144.80987337
 Q    548 356  84     1.421091130083    69.74854502   254.77685634
 Q    548 356  84     0.807774721070    67.18053649   223.43303841
 Q    259 258 257     1.973170038289   116.59410606   167.19689522
 Q    551 259 258     1.505855238726   115.28268168   315.52522838
 Q    552 551 259     0.812157620170    25.44056320   194.64229614
 Q    231 230 144     2.448285114116    76.16199875   110.49194529
 Q    554 231 230     1.496696361992    87.97001657   315.71971835
 Q    555 554 231     0.821583836258    27.40125877   253.72661214
 Q    126 125 110     1.850864662800   156.16996281   190.51114280
 Q    557 126 125     1.549386975549    89.27471902   207.41303122
 Q    557 126 125     0.841724420461    90.48178631   183.08776314
 Q    172 171 170     2.000624902374   125.98959034   246.46515071
 Q    560 172 171     1.510827587781   115.27418042     5.25799497
 Q    561 560 172     0.830301150186    25.34474590   167.37537741
 Q    412 410 140     1.978964375627   122.08597710    93.12179761
 Q    563 412 410     1.595430976257   136.05822603   263.07429282
 Q    563 412 410     0.845813218152   158.80421365   247.52696822
 Q    522 521 523     1.844911922017   159.58850989    80.66532292
 Q    566 522 521     1.486808662875    91.98264427   154.03085322
 Q    566 522 521     0.810185164021    82.91350551   129.14457557
 Q    186 185  88     2.078220392547   128.49541498   305.54701950
 Q    569 186 185     1.484385394700   108.48145799   226.19630857
 Q    569 186 185     0.808764489824    83.04591226   229.81285119
 Q    427 426 425     2.169147297903   109.75859211   131.60659130
 Q    572 427 426     1.511654722481   124.94544978   283.78799611
 Q    573 572 427     0.832466215531    25.69124888   156.50253626
 Q     48  47  23     2.289060942832   159.02268788   187.38843173
 Q    575  48  47     1.620555460328    71.32168575   189.24792013
 Q    576 575  48     0.857438044409    20.44462170   293.61556780
 Q    470 348 347     2.112510355004    85.17448189   307.56985519
 Q    578 470 348     1.578511957509    92.93082376   255.83347683
 Q    579 578 470     0.845517592957    23.49602277    22.89779342
 Q    537 536 314     2.112912681584   147.24543262   114.73445006
 Q    581 537 536     1.504559736268    86.79019359   232.00333552
 Q    581 537 536     0.831865373723    67.73362554   250.72670985
 Q    581 537 536     2.720404381705    85.88766444    79.56057024
 Q    584 581 537     1.563425725770    68.36361416    38.42090407
 Q    585 584 581     0.841783820229    22.93814761    37.56661432
 Q    316 315 314     2.134057168869    84.26007127   137.16529378
 Q    587 316 315     1.559871789603   140.47222374     5.51042612
 Q    588 587 316     0.845576726264    24.48228943   202.59764621
 Q    120 119  98     2.042425029224    94.88287013   131.64061078
 Q    590 120 119     1.505988047761   113.59551476   259.67558535
 Q    591 590 120     0.837854402626    26.38038018   218.27047543
 Q    327 326  63     2.085257777830   102.79857131   123.08207356
 Q    593 327 326     1.550258043037    90.88445692   183.63989531
 Q    594 593 327     0.841724420461    23.45178533   280.51350163
 Q    360 359 236     2.117994334270   136.52125171   225.25509713
 Q    596 360 359     1.530555454729    78.80812601    74.83793900
 Q    597 596 360     0.836540495135    24.82053096    70.41838782
 Q    317 284 252     2.372467070372    87.69292954   276.71026149
 Q    599 317 284     1.483003708694    86.03966109    45.89993981
 Q    600 599 317     0.819084855189    25.16660521   329.83675089
 Q     65   9   7     1.963288058335   141.35855774   301.97117253
 Q    602  65   9     1.621141573090   160.81474185   142.28125961
 Q    603 602  65     0.868389313615    24.24625497   162.61656624
 Q    320  75  74     2.558847396778   160.90403917    80.63684927
 Q    605 320  75     1.576134512026    68.99740343    14.22807840
 Q    606 605 320     0.846758525201    24.26488939    41.22000899
 Q     86  31  29     2.158077848457   105.96792952     5.51274159
 Q    608  86  31     1.546641522784   166.78608586   321.04553154
 Q    609 608  86     0.843919427434    25.29439685    54.43189477
 Q    584 581 537     1.965909458749    93.67076473   262.29032741
 Q    611 584 581     1.519539403898   103.87574413   176.29585787
 Q    611 584 581     0.835463942968    84.32549947   193.22238957
 Q     40  38  21     2.104400152062   129.71923408    17.08445323
 Q    614  40  38     1.562817967647    92.36302724   207.13313201
 Q    614  40  38     0.839880943944    69.97936874   200.64820061
 Q    366 365 161     2.144224801647   110.26772634   114.03204439
 Q    617 366 365     1.545380212116    71.15201611   124.83042179
 Q    617 366 365     0.847407812095    60.25151404   150.50537664
 Q     82  80  28     2.396789519336   163.83211660   254.43778381
 Q    620  82  80     1.553737429555    75.45407623   186.22597096
 Q    621 620  82     0.838689453850    23.20314708     6.05384727
 Q    313 312 311     2.014894538183   130.84181734   192.57737807
 Q    623 313 312     1.519934209102   134.43342287   282.04487446
 Q    623 313 312     0.824984848346   158.85132043   268.43943715
 Q     50  25  23     1.863384018392   147.11539805   252.57349467
 Q    626  50  25     1.616725084855   158.82632547     6.38303030
 Q    627 626  50     0.857263086806    22.16917222   107.57768042
 Q     95  43  41     1.962549362437   119.28469779   313.54504756
 Q    629  95  43     1.472786474680   145.98356966   124.76023605
 Q    630 629  95     0.810246875958    25.74135613   137.06121135

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.060234863808     0.00000000     0.00000000
 H      1   2   0     2.047629667094   110.26149331     0.00000000
 C      1   2   3     2.848100039021   112.03270020   244.48807591
 H      4   1   2     2.124072349444   100.71621401    63.78837562
 H      4   1   2     2.089750037395   106.16819586   171.97239664
 C      4   1   2     2.995677885931   115.34128950   297.30066041
 H      7   4   1     2.023066345291   100.74828213   312.87026750
 H      7   4   1     2.147480654578   108.65722238   205.75425254
 C      7   4   1     2.863293681829   119.60763319    76.78866890
 H     10   7   4     2.080072639563   112.63231415   286.45952344
 H     10   7   4     2.094529346181   108.36758784   162.82547087
 O     10   7   4     2.631880413567   113.94601512    46.11478864
 H     13  10   7     1.777849686748   111.66371666    64.37760305
 O      1   2   3     2.805527412204   106.90281021   120.43189318
 H     15   1   2     1.827571329580   107.33477534    10.51143212
 O     13  10   7     5.270168040124   102.71800236   196.38874241
 H     17  13  10     1.820915627822    13.67714503   199.72614631
 H     17  13  10     1.932793561487    87.62707236    30.73589268
 O     15   1   2     5.182330594947   108.55241303   189.21164004
 H     20  15   1     1.820915627822    98.11897980   258.99859595
 H     20  15   1     1.825714090833    11.88289235   354.51431236
 O     16  15   1     5.063937170026   107.78759256   193.09571980
 H     23  16  15     1.807036720464    99.48348875   137.90110028
 H     23  16  15     1.868727997273    49.24647954    43.98197030
 O      2   1   3     4.604654222310   121.30953640    11.94893375
 H     26   2   1     1.861644017480   110.63354447   236.15202521
 H     26   2   1     1.889348150892   133.30050797    42.20061873
 O      8   7   4     4.777457896626   137.18923698   238.00356224
 H     29   8   7     1.861068458951   118.40520562   223.97241094
 H     29   8   7     1.880348722737   125.29316122     3.27881410
 O     12  10   7     5.375133241718   153.03020469   181.66455975
 H     32  12  10     1.796532332460    72.84726245   269.54008677
 H     32  12  10     1.830792582120   145.84148352   178.70196027
 O      3   1   2     5.102995402167   139.94308503   108.50896693
 H     35   3   1     1.800404280859    66.94079158   317.33728889
 H     35   3   1     1.951731253905   124.70957787   227.76536418
 O     21  20  15     3.797597324896   163.77477203   107.15622871
 H     38  21  20     1.856938402317    82.00673585   210.63793659
 H     38  21  20     1.877688029862   136.36146283    93.03815226
 O     26   2   1     6.144632753163   101.23952727   145.17929715
 H     41  26   2     1.858284079683    19.45670909   322.32899697
 H     41  26   2     1.790957972246   118.37869091   326.00533507
 O     12  10   7     5.565171275750   135.33143162   305.49448286
 H     44  12  10     1.850967214150    44.60796537   191.08085584
 H     44  12  10     1.879588909100   137.08453711   153.77629699
 O     23  16  15     5.226655907499   143.31844115   297.29961535
 H     47  23  16     1.881108229472   119.83896299    71.93974256
 H     47  23  16     1.814333924358    16.09470286    75.44713564
 O     25  23  16     3.911915675191   138.81001910   188.93168132
 H     50  25  23     1.786565916210    90.28983371   345.53301852
 H     50  25  23     1.847491216314    87.21030746   101.81509148
 O     27  26   2     5.177263344844   100.16446366   117.90773937
 H     53  27  26     1.792054304339    70.21337299    30.03372627
 H     53  27  26     1.843524458321    86.08033848   277.07899121
 O     36  35   3     3.594306796651   142.87278254   262.19898590
 H     56  36  35     1.796035325138   101.84946200   239.73940440
 H     56  36  35     1.836634930495   125.17777045   119.67571454
 O     35   3   1     4.907069721611    96.05285850    89.17299406
 H     59  35   3     1.818560740800     7.73201011   166.12260833
 H     59  35   3     1.787265374354    91.11056312   329.84050113
 O     14  13  10     4.036633728156   155.02392018   165.79756815
 H     62  14  13     1.836246018912   120.90875546    44.97800281
 H     62  14  13     1.811970483592    88.09184097   155.14631388
 O      9   7   4     5.071265898283   135.62199400    19.67907808
 H     65   9   7     1.828645710916    55.13178183    78.43891326
 H     65   9   7     1.789661441176    55.64265836   251.57333083
 O     27  26   2     3.674339098987   155.53503016     8.00367870
 H     68  27  26     1.823757059409   110.17879093   130.49312201
 H     68  27  26     1.805257264867    87.35553965   223.32623518
 O     23  16  15     5.228944263422    66.16488880   236.66751687
 H     71  23  16     1.873213370826   113.42911988   130.31144757
 H     71  23  16     1.790658856090    12.43188608   214.83091809
 O     24  23  16     3.519205882755   162.69640761   100.48722450
 H     74  24  23     1.949534388463   109.72105830   144.25418529
 H     74  24  23     1.796234144569   112.95948374   255.22356635
 O     32  12  10     5.750856100858   102.53301696    17.29768995
 H     77  32  12     1.784565953738   106.99085331   344.43010576
 H     77  32  12     1.901969690721     4.47538212    23.84328763
 O     28  26   2     3.403343778901   161.48369126   248.95996536
 H     80  28  26     1.921025358393   112.61463397    79.12961429
 H     80  28  26     1.825616289087   142.36851988   291.66254435
 O     64  62  14     3.438418886066   148.55209043    46.25647661
 H     83  64  62     1.796929839343   115.26310127   130.29829130
 H     83  64  62     1.797724589421   110.06273677     9.52742422
 O     31  29   8     3.438003429924   163.05592511   226.68299992
 H     86  31  29     1.829914621060   101.79445599   270.70870011
 H     86  31  29     1.886226900783   100.92291767   158.30076731
 O     48  47  23     5.817809713387    97.64499532   265.99835364
 H     89  48  47     1.950724664355    80.95533368    13.07245511
 H     89  48  47     1.887267891049    47.86546954   141.44882376
 O     90  89  48     3.452928358969   144.64789402   224.05752666
 H     92  90  89     1.827180488829   107.90281073   330.15239940
 H     92  90  89     1.896705233081   110.58454015    82.72057499
 O     43  41  26     4.866145701507   122.79942803   280.46922047
 H     95  43  41     1.777548364802    61.46152275   206.34842660
 H     95  43  41     1.842458753156   140.46145889   133.24836956
 O     19  17  13     3.898977188217   155.06072222   171.46393714
 H     98  19  17     1.844008666156    88.35204570   292.04295425
 H     98  19  17     1.819934795202   116.25483165   172.60600768
 Q     82  80  28     8.586305029522    85.08349545   232.51179037
 Q    101  82  80     2.893256494194    42.01037754    30.66101523
 Q    102 101  82     1.580267590459    25.66596525    23.47541233
 Q     84  83  64    11.120199369368   148.75124173   281.50881017
 Q    104  84  83     2.871140213513   114.51388613   167.11094841
 Q    105 104  84     1.599695308349    27.61891754   266.65666894
 Q     59  35   3    10.163441880403   124.65692443   208.71613773
 Q    107  59  35     2.957828900311    31.52270841    56.81709191
 Q    107  59  35     1.607711649070    37.26061971   101.02274090
 Q     76  74  24     4.477414869983   169.22256728   178.51004033
 Q    110  76  74     2.698605671731    72.36757944   137.66374419
 Q    110  76  74     1.496944621694    46.24507723   122.76685401
 Q    109 107  59     8.611264486491   111.77243504   121.46492039
 Q    113 109 107     2.911711710839   105.19907810    58.42224877
 Q    114 113 109     1.592087258443    24.10816624   205.70523388
 Q     59  35   3     9.995293697039   132.73782522    96.35663239
 Q    116  59  35     3.026867028457    66.23160804   203.97928596
 Q    116  59  35     1.630648611954    49.03059992   220.68969855
 Q     98  19  17    14.619862296371   120.25704090    64.98999782
 Q    119  98  19     2.951181134739    46.64593518     0.42912645
 Q    120 119  98     1.614803877152    25.01684709    66.67812904
 Q     74  24  23     5.881543012187    85.32704089    31.46991793
 Q    122  74  24     2.778025966688    19.99916740   232.09465001
 Q    123 122  74     1.520495771503    26.01371029   201.59691593
 Q    110  76  74     7.120456978328   104.62063550    14.57017115
 Q    125 110  76     2.858238108175    78.04127004   246.79007229
 Q    125 110  76     1.563912505050    62.98956198   267.92573555
 Q    124 123 122     8.018787377010   122.12315693   112.11945749
 Q    128 124 123     2.583401463022     6.83269222   249.75930316
 Q    128 124 123     1.483284551595    32.36796120   184.78599733
 Q    120 119  98    12.879894234398   116.27052152   268.01346192
 Q    131 120 119     2.966027357532    34.14512882   125.92153586
 Q    131 120 119     1.591638593574    42.31695097    91.16095848
 Q    104  84  83     5.010412045723    65.84724556   333.05764675
 Q    134 104  84     2.756993209480   101.69203926    40.68850321
 Q    135 134 104     1.497302414303    26.25674307   173.93420109
 Q    101  82  80     7.568370860399    80.04717747   287.60868510
 Q    137 101  82     2.883798857206    93.71870389    94.83589318
 Q    137 101  82     1.576987498161    69.38400109    90.16799245
 Q     53  27  26     7.520302800235   163.25721836    89.21003236
 Q    140  53  27     2.865973881127    42.91154137   166.02843857
 Q    141 140  53     1.560712446879    26.47497512   218.53783787
 Q     41  26   2     4.394131381531    95.78726024   223.27096084
 Q    143  41  26     3.048380714720   145.35788860   203.03398219
 Q    144 143  41     1.605822510831    21.21323001   109.62256241
 Q    103 102 101     4.333575082850   127.07872193   119.14573018
 Q    146 103 102     2.850731889303   174.03461575   343.43950043
 Q    146 103 102     1.541025026635   160.51769820   168.63813757
 Q     77  32  12     6.232630781132   134.81086150   124.07094914
 Q    149  77  32     2.732533534714    18.33950395   277.91107540
 Q    150 149  77     1.503371860409    28.31752686   181.07396732
 Q    108 107  59     4.309321465305   163.54956379   193.96041675
 Q    152 108 107     2.921812392548    81.27899864   169.25020254
 Q    152 108 107     1.564026671748    64.42027686   150.93821917
 Q    138 137 101     8.613938866339    98.68505886   130.22187338
 Q    155 138 137     3.021966937213   135.31089374   248.63662089
 Q    155 138 137     1.646557755635   157.61294290   234.09966225
 Q    139 137 101     4.198297849790   100.75595134    43.13762836
 Q    158 139 137     3.108068138909   122.38886112   337.95674147
 Q    159 158 139     1.656288630159    24.39935732   201.38263303
 Q    120 119  98     6.145591605801   166.81380778    24.56604129
 Q    161 120 121     2.846469578905    90.36375874   311.56441646
 Q    161 120 121     1.562541854038    78.06062244   333.12832483
 Q    118 116  59     4.109622142567    99.22078309   349.42926291
 Q    164 118 116     2.933704726457   176.14450882   186.57343541
 Q    164 118 116     1.587707367728   161.15414190     4.82389616
 Q    135 134 104     4.831346433336   132.69331439    34.42430881
 Q    167 135 134     2.851295541165    70.65874837   181.27380828
 Q    167 135 134     1.566878135686    49.56161026   199.68899175
 Q     57  56  36    10.831279833010   158.47000511    87.99803467
 Q    170  57  56     2.953358414338    69.68879808   323.24294038
 Q    171 170  57     1.584893379185    23.47067183   339.93845714
 Q    152 108 107     5.152268214331   125.81224222   343.16816212
 Q    173 152 108     2.870580458248    65.57147359    10.30764668
 Q    174 173 152     1.549690652735    26.73905605   299.72737987
 Q     33  32  12     6.711933741018   118.96841447   238.78181843
 Q    176  33  32     2.953902483481    94.25986068   110.99535155
 Q    177 176  33     1.592984209083    24.16627246    59.35271000
 Q    177 176  33     6.628630262656    93.49547526   164.39671139
 Q    179 177 176     2.888995118316    80.89928036    68.08742759
 Q    180 179 177     1.571316086932    24.88190346   116.49528477
 Q    145 144 143     3.600659797687   119.56108332   197.11906541
 Q    182 145 144     2.936989474324   159.70567663   182.76740187
 Q    183 182 145     1.601368688605    24.47346278   190.99576053
 Q     88  86  31     8.777508362939    92.88191123   202.00460416
 Q    185  88  86     2.816199202879    41.75462459   355.22476153
 Q    185  88  86     1.511899010407    52.40208083    28.48918400
 Q    149  77  32     6.250424520646    93.85959277   159.00732410
 Q    188 149  77     2.900283310405    70.12866529   335.37312743
 Q    189 188 149     1.596790628390    25.45071557    93.96960781
 Q    137 101  82     9.197687494309   150.89743961   259.19746510
 Q    191 137 101     2.957225175507    50.87916943   165.93440425
 Q    192 191 137     1.585681799350    24.67655135   226.81314648
 Q     43  41  26     4.143501964922    99.07878511   144.90781820
 Q    194  43  41     2.843959353470   164.66139278   303.44682885
 Q    194  43  41     1.557964308376   139.00524141   313.36830590
 Q    184 183 182     9.789893987066   105.36466646   118.92830790
 Q    197 184 183     3.067474336134    37.94617570   251.15785416
 Q    198 197 184     1.636769030404    23.19591144   165.38910418
 Q     89  48  47     4.175567874966   146.75689069   160.18134179
 Q    200  89  48     2.755244033111   173.60496388   123.06035543
 Q    200  89  48     1.548307411769   148.70524492   175.15092092
 Q    112 110  76     3.512553073696   108.69687408   243.69821300
 Q    203 112 110     2.809851829133   115.36566663   296.14638859
 Q    203 112 110     1.527525377964   140.75466737   293.00553217
 Q    195 194  43     7.660106921855   117.49507341    33.73361626
 Q    206 195 194     3.142234433457   122.61365275   260.36271369
 Q    206 195 194     1.636114366410   139.69953483   279.62404159
 Q     88  86  31     4.295335447380   125.72396864   135.74960631
 Q    209  88  86     2.964461758395   137.95837779     9.22234013
 Q    209  88  86     1.622745583469   119.02071197    29.99537235
 Q    113 109 107     4.722765505160    53.98617865   164.96976502
 Q    212 113 109     2.860548552815    70.48755028    18.15523489
 Q    213 212 113     1.580606521849    26.34701128    30.49520985
 Q    212 113 109     4.701166165925   122.30711535   243.76784199
 Q    215 212 113     2.853236156391    77.90879188   315.28968631
 Q    215 212 113     1.555900019096    58.12932748   297.51067668
 Q    202 200  89     6.525878569896   109.54980264   305.08812187
 Q    218 202 200     2.731553206702   127.19431765   100.22568925
 Q    219 218 202     1.511899010407    28.76122327   308.79060242
 Q    195 194  43     4.827242436314   148.98076051   166.02776020
 Q    221 195 194     3.042869857911    57.56679629     0.18356517
 Q    222 221 195     1.634476559233    22.70413575    31.99412123
 Q    149  77  32     4.711675054192   112.55475177    63.86544604
 Q    224 149  77     2.934069880040    69.57472760    67.94672709
 Q    225 224 149     1.606822919511    25.01132517   320.37397144
 Q     34  32  12     5.570462628781   156.92272754     6.14188141
 Q    227  34  32     2.954386016384    72.54049063   168.80828606
 Q    227  34  32     1.626152984727    54.73330323   188.98200778
 Q    144 143  41     4.889207612134   136.21721088    27.28932888
 Q    230 144 143     2.760164809380    72.35311552   244.45304649
 Q    231 230 144     1.529627960347    26.78850087   289.50593558
 Q    185  88  86     3.982482940096    55.65689676   223.66760129
 Q    233 185  88     2.993531386633    86.08560315   204.87883318
 Q    234 233 185     1.636223495266    25.16704346   308.59542296
 Q    156 155 138     6.102703707719    87.44630636   273.37032916
 Q    236 156 155     2.972281507560    50.94025062   297.01068273
 Q    236 156 155     1.622305397489    66.28111379   274.68258180
 Q    151 150 149     3.900213454333    88.34573813   122.17574958
 Q    239 151 150     2.640820434540    98.17643224   260.71574282
 Q    239 151 150     1.484848627073   129.24253311   257.11462014
 Q    170  57  56     6.785011618154    60.26999605    69.71104845
 Q    242 170  57     3.138880047425   102.11241812    65.33269215
 Q    242 170  57     1.664890550542   113.71827839    83.60874607
 Q    120 119  98     3.534596216967    95.77654306   271.50443023
 Q    245 120 119     2.947367025230    91.96047646   154.26402154
 Q    245 120 119     1.550496973417    81.88626903   177.41583347
 Q     77  32  12     3.827943370149   102.91494214   225.50556455
 Q    248  77  32     2.909503265771   154.84021312   259.44896238
 Q    249 248  77     1.521904290352    23.26946902   230.03578036
 Q    151 150 149     4.334440244703   111.28179800   233.09853282
 Q    251 151 150     2.773008107755   138.12312638   343.26720342
 Q    252 251 151     1.520613197905    27.77951189   221.53001539
 Q    141 140  53     6.802856603116   132.21462413   168.25506409
 Q    254 141 140     2.994962557099    23.82729452   183.17500405
 Q    255 254 141     1.604598942086    25.54370879   228.64826292
 Q    117 116  59     4.826872535513   127.53131670   324.14904365
 Q    257 117 116     3.066426403175    94.27962603   337.41278645
 Q    258 257 117     1.607711649070    21.66482547   249.65755717
 Q    253 252 251    10.000704942921    90.48168059   179.04610372
 Q    260 253 252     2.959398008405   134.02163026    23.13298185
 Q    261 260 253     1.579476467711    23.96484889    53.43159571
 Q    210 209  88     5.477011872113    95.59904312   223.88907786
 Q    263 210 209     2.874682799086    76.17167997   321.29447466
 Q    264 263 210     1.545537215881    25.20408441   246.36392985
 Q    137 101  82     4.998959660357   121.06172975   281.60790138
 Q    266 137 101     2.914714961168    53.69673966    51.25288647
 Q    267 266 137     1.592984209083    24.13947585    56.93240487
 Q    220 219 218     4.399207759236   125.98638117   201.43135846
 Q    269 220 219     2.783034778351   136.62163065   186.96095801
 Q    270 269 220     1.545883761844    26.15407481   220.64509965
 Q    178 177 176     4.256458676757   124.03444915   204.63172837
 Q    272 178 177     2.819050858387   137.81814090   152.84866057
 Q    273 272 178     1.542877777561    25.97900745   217.64036260
 Q    256 255 254     4.134313105193   108.70657703   147.77212692
 Q    275 256 255     2.965184445329   128.00665688   347.53553992
 Q    275 256 255     1.599137125804   150.31553657   336.93937955
 Q    103 102 101     4.019079208821   105.02282728   238.20202912
 Q    278 103 102     2.793600749520   146.72182527   292.28032647
 Q    279 278 103     1.546922933926    27.96865652   214.57251511
 Q    192 191 137     4.732547368662   133.62506723   106.26823841
 Q    281 192 191     3.051366482852   107.74530275   159.95345446
 Q    281 192 191     1.619220745023   103.44115485   182.87183241
 Q    252 251 151     7.428474734060    89.57884753    99.81569262
 Q    284 252 251     2.929380286259    69.94947993    71.88083266
 Q    285 284 252     1.539286047303    25.14854833   202.72219963
 Q     81  80  28     4.510748968830   154.39369546   269.96670323
 Q    287  81  80     2.819240866196    87.72436227   295.11687258
 Q    287  81  80     1.528343392608    65.76941548   308.23147293
 Q    169 167 135     4.037385622596   117.04945861    88.83932848
 Q    290 169 167     2.793025454475   134.22604151   257.50739740
 Q    291 290 169     1.550151458767    26.49277736   181.02705828
 Q    291 290 169     4.562074431408   151.41512839    42.83430364
 Q    293 291 290     2.901268168300    58.87075020   269.13687416
 Q    294 293 291     1.588831567662    24.76649222   328.34978060
 Q    222 221 195     4.598911691595   106.54319672   176.43708057
 Q    296 222 221     2.873937354489    62.94228478   236.04082937
 Q    296 222 221     1.564825605408    51.92403505   210.11737721
 Q    154 152 108     3.927403780500   124.36384122   284.55303560
 Q    299 154 152     2.980619929101   161.58590029    31.56948381
 Q    300 299 154     1.596566972583    22.24596503   129.07978571
 Q    208 206 195     3.674193312128    87.42597593   127.02710626
 Q    302 208 206     2.752326268835   142.98371836   266.49102520
 Q    302 208 206     1.528109718821   169.26022810   247.01627009
 Q    272 178 177     7.842044700309   111.11741062   270.46176861
 Q    305 272 178     2.946882340632    85.32356023   231.74091945
 Q    305 272 178     1.563912505050    73.10474033   251.25884444
 Q    303 302 208     4.460113990635   112.88316851    58.23084379
 Q    308 303 302     3.030345407811    82.73069536   183.70236701
 Q    309 308 303     1.634695028332    22.27031380    22.83562939
 Q    129 128 130     5.551325826585    91.40401037   178.06008913
 Q    311 129 128     2.852672887970    41.61087139   235.72219307
 Q    312 311 129     1.563912505050    25.20003260   330.60567568
 Q    261 260 253     5.743928198226   108.52415699   346.30134682
 Q    314 261 260     2.838617753920    49.64932900    50.38415617
 Q    315 314 261     1.515791255982    25.38032630   133.01277753
 Q    284 252 251     5.817349333149   148.10946750   241.85201059
 Q    317 284 252     2.957345930328    91.08233155   112.47783936
 Q    318 317 284     1.592872117874    23.34868193   174.99994194
 Q     75  74  24     4.452741763903   167.35459489   204.96360403
 Q    320  75  74     2.790339175966    70.00835350   304.81861152
 Q    321 320  75     1.543803319203    26.68559167   312.90932402
 Q    107  59  35     5.978467527973   124.20785611    89.59017834
 Q    323 107  59     2.899790756025    39.71428128   358.62516620
 Q    323 107  59     1.580267590459    59.65418514   337.62740495
 Q     63  62  14     4.346411188828   160.17710188    16.25133913
 Q    326  63  62     2.976123682796    68.22222270   176.70476900
 Q    327 326  63     1.570406760417    21.96212549    31.66957346
 Q    208 206 195     4.033004974386    92.34488200    46.96679085
 Q    329 208 206     2.797433026345   119.93197589   274.61873549
 Q    330 329 208     1.547384564176    27.16022567   176.63311247
 Q    280 279 278     3.976739963580   120.08348455   166.83130315
 Q    332 280 279     2.851984297715   145.99356001   313.47434915
 Q    332 280 279     1.569383138302   170.68091271   329.49767747
 Q    101  82  80     6.204376976907   151.39491442   110.85205874
 Q    335 101  82     2.816769764938    58.36033670    31.61960110
 Q    336 335 101     1.578119334594    26.89937980   342.58349725
 Q    117 116  59     4.754454813283   125.74161098   237.81057519
 Q    338 117 116     3.038289430957    60.15628905   227.76895032
 Q    338 117 116     1.649807757657    65.32457033   254.84615692
 Q    174 173 152     4.335222861416   135.87499697   115.84423001
 Q    341 174 173     2.706467853743    81.14092375   208.65633758
 Q    341 174 173     1.517086452072    67.32803894   233.48968605
 Q    306 305 272     4.853175805459    90.55223710   234.09485915
 Q    344 306 305     2.976303663062    94.62280958    17.62932830
 Q    345 344 306     1.621865092040    23.55625523   209.70500116
 Q     94  92  90     6.358724863620   170.44858764   226.45565951
 Q    347  94  92     2.854550017138   149.07055751   106.89635970
 Q    347  94  92     1.514023293883   174.15693393   123.62506175
 Q    122  74  24     6.148118773217    84.79511938    76.92402844
 Q    350 122  74     2.877166219530    78.35788109   264.21542800
 Q    351 350 122     1.577100718357    26.41399056   158.62867768
 Q     37  35   3     3.986112892723   149.60790406   332.03132165
 Q    353  37  35     3.028518282852    59.43580984   228.02738842
 Q    353  37  35     1.642757960147    52.71938772   199.63504878
 Q     84  83  64     5.425126945357   117.49485314    39.10386422
 Q    356  84  83     2.923522984150    65.80745465   313.58704064
 Q    357 356  84     1.602149001263    25.24092749   111.69509971
 Q    236 156 155     5.190558625573   151.81460036   189.59648848
 Q    359 236 156     2.858050692966    78.46075875   306.07652820
 Q    359 236 156     1.576194729072    87.59342624   330.48743504
 Q    140  53  27     5.351763131246   108.11386124   301.19186332
 Q    362 140  53     3.007515617083   123.51384964   275.05282445
 Q    362 140  53     1.609709496557   101.12814663   283.31780892
 Q    161 120 121     5.667760929957    72.59020268    83.72394968
 Q    365 161 120     2.851984297715   101.92225345   166.97148410
 Q    366 365 161     1.537312826057    25.67864596   317.43781434
 Q    257 117 116     4.100008978191   113.11389219   155.04914736
 Q    368 257 117     2.665049887430    89.03747113   278.90086719
 Q    369 368 257     1.473138186378    28.27651672    52.64135131
 Q     98  19  17     3.570782419443   119.84002914    41.59030779
 Q    371  98  19     3.149782912751   147.15660618   332.07456526
 Q    372 371  98     1.679519018613    21.82545599   159.46870534
 Q    173 152 108     4.565204446309   113.89520918   125.17812164
 Q    374 173 152     2.647910260664    71.41419491   125.27639293
 Q    375 374 173     1.517792456819    29.69821969   322.23441897
 Q    231 230 144     4.382331538939   163.04588777   243.46204211
 Q    377 231 230     2.918632919702   105.38776421   237.91292745
 Q    378 377 231     1.618007308316    26.27181844     3.43653558
 Q    335 101  82     6.712146556483   137.12746552   278.70815117
 Q    380 335 101     2.896772032954   112.95960978    42.59677564
 Q    381 380 335     1.613033743568    26.83995797   126.66560900
 Q    171 170  57     5.609495344920   114.17006515   300.95737712
 Q    383 171 170     2.902129644795   129.55210707   269.74140379
 Q    383 171 170     1.565738173269   104.87792632   277.12564961
 Q    201 200 202     5.116972216945   149.21530888   238.55722369
 Q    386 201 200     2.825124769782    74.05759233   330.15735821
 Q    387 386 201     1.569724419841    26.01603495     9.65080524
 Q    182 145 144     3.675748073854    98.04832278    95.93220765
 Q    389 182 145     2.986783743398   109.82980843    51.76469554
 Q    390 389 182     1.600141714192    23.54640357   158.93490165
 Q    194  43  41     4.471588797169    78.52700398    95.20770636
 Q    392 194  43     2.929319333060    99.24674325    91.17527233
 Q    393 392 194     1.597573177140    23.90104776   324.65576148
 Q     71  23  16     3.225237174885   126.53790410   307.74882795
 Q    395  71  23     3.033172333049   146.54261584   180.45904209
 Q    396 395  71     1.607156250688    23.60068667   152.54595938
 Q    283 281 192     3.581317712180   110.98704315   355.18977467
 Q    398 283 281     2.859736987678   134.96200757    70.87399299
 Q    398 283 281     1.557047184348   160.97253046    82.98500972
 Q     81  80  28     5.239314695812   129.94528336    37.10529334
 Q    401  81  80     3.015223711467    74.58212286    95.71956690
 Q    401  81  80     1.587932271387    67.83381911    73.48827332
 Q    165 164 166     4.478969867157   100.45806836   296.79174235
 Q    404 165 164     2.874682799086   142.22241724   311.08825696
 Q    404 165 164     1.590628634904   127.25436501   342.76277584
 Q    246 245 120     3.819023842059   156.53690915   133.26820632
 Q    407 246 245     2.969095942609   101.57100644   102.00437312
 Q    408 407 246     1.595000503805    22.99032546   335.27133822
 Q    140  53  27     7.744050661023    77.96502597    51.75547640
 Q    410 140  53     2.891466246232    90.09685903   290.50068275
 Q    410 140  53     1.552108358132    73.45823917   306.81566428
 Q    322 321 320     4.610854318325   127.83580525   205.47932099
 Q    413 322 321     2.863293681829   136.40530324   121.93755279
 Q    414 413 322     1.590628634904    26.16318180   225.52003057
 Q    253 252 251     3.462842574751   122.52927586   128.51541050
 Q    416 253 252     3.047150430430   147.52318681   225.44847872
 Q    417 416 253     1.641888200743    22.69794762   217.24363646
 Q    265 264 263     3.662462809604    93.22598261   255.42149464
 Q    419 265 264     2.626243452723   145.12804504   142.20691308
 Q    420 419 265     1.499209199430    30.09744161   185.38602299
 Q    276 275 256     3.981989728366   129.45907598   325.95544900
 Q    422 276 275     3.056277859997    79.98782865   179.18068164
 Q    423 422 276     1.669281854935    24.08205112   305.52888246
 Q    317 284 252     6.909501358508   143.51964411   319.73930733
 Q    425 317 284     3.009592815318    16.99629047   101.06257816
 Q    426 425 317     1.635896086859    24.00953634   156.72259702
 Q    359 236 156     4.238466573052   124.14280942   182.71649682
 Q    428 359 236     2.960725065731    63.20749798   319.41084869
 Q    429 428 359     1.620653635244    24.58026954    73.53093520
 Q    311 129 128     4.654023722466   132.44769185   304.78983227
 Q    431 311 129     2.958432501913    71.52352520   154.64072827
 Q    432 431 311     1.611594078411    23.62701955    20.47799333
 Q    285 284 252     4.704203634891   149.54550944   306.12401291
 Q    434 285 284     2.984750493642    81.75722637    64.30011277
 Q    435 434 285     1.608932850650    22.86527371    69.84098302
 Q    209  88  86     3.935170347547    76.08838253   181.20782518
 Q    437 209  88     2.822089448176    97.11523377    72.13857459
 Q    437 209  88     1.553947894609    73.86065611    61.30411279
 Q    226 225 224     3.690582404878   116.22057936   229.02218865
 Q    440 226 225     2.802980521013   120.39829519    37.38058334
 Q    440 226 225     1.530328179180   147.23382227    43.89222063
 Q    411 410 140     4.491748240156   104.17777801   158.92278934
 Q    443 411 410     2.885160687295    88.89317238   231.37190361
 Q    443 411 410     1.544150254295   105.25382693   249.22441732
 Q    178 177 176     3.786107692531    85.53778578   112.94427486
 Q    446 178 177     3.151369762352   154.68532654   202.52091600
 Q    447 446 178     1.648833429686    21.72510683   133.23106716
 Q    196 194  43     4.086573726671   132.41776212    64.69980775
 Q    449 196 194     2.833013991424   140.03298550    67.07968848
 Q    449 196 194     1.592984209083   149.84228846   113.10982208
 Q    205 203 112     3.583261602023   111.92037773   117.27050251
 Q    452 205 203     3.061356336952   127.93856852   263.11571473
 Q    453 452 205     1.632727754068    24.14799092   165.96863980
 Q    346 345 344     3.973416018738    81.95997906   166.82941415
 Q    455 346 345     3.019898250371   133.57116699    82.20918188
 Q    455 346 345     1.653699328997   158.53501943    72.87342633
 Q    142 141 140     3.686709911060   107.64496593   267.61054369
 Q    458 142 141     2.887140384372   108.78868696    87.18596697
 Q    458 142 141     1.557735077991   135.23955744    81.08056507
 Q    187 185  88     4.787724745400   115.16390641    55.12317620
 Q    461 187 185     2.773394419226   119.53766764   199.01731278
 Q    462 461 187     1.528343392608    27.13642580   213.17672402
 Q    400 398 283     5.040753694347   125.97525120   206.65393703
 Q    464 400 398     2.870580458248    82.65100681   320.63399470
 Q    465 464 400     1.588606791320    25.67606282   176.10663046
 Q     69  68  27     4.339504157470   134.23756159   231.38466163
 Q    467  69  68     3.043221912891    87.79474522   175.54925740
 Q    468 467  69     1.621865092040    22.52454112    10.22672953
 Q    348 347  94     4.051512895340    87.92432908    16.32992049
 Q    470 348 347     2.960182250550    99.73873818   113.04957777
 Q    470 348 347     1.609820415385    97.65527387    88.44475768
 Q    307 305 272     4.284513848633   121.23551354    51.75215655
 Q    473 307 305     2.903605866998   109.24050194    84.35953676
 Q    473 307 305     1.573133163095   134.72120777    91.93263330
 Q    318 317 284     5.403460318339   140.61715151     6.20208849
 Q    476 318 317     2.824871950884    68.61614608   292.83177490
 Q    476 318 317     1.560712446879    48.89434703   273.57306739
 Q    428 359 236     4.707125347593   120.98398120   183.25508748
 Q    479 428 359     2.928100002615    66.94792456   337.70288994
 Q    480 479 428     1.631524363152    26.39586614   337.86529138
 Q    423 422 276     5.149945787854   149.23776917   288.29337799
 Q    482 423 422     2.976183677427    76.42254282   348.91384625
 Q    482 423 422     1.593208367841    99.48442390   342.45081329
 Q    472 470 348     4.076993807091   128.45961803   268.28613549
 Q    485 472 470     2.956077758689   150.06693444   328.84016864
 Q    485 472 470     1.598690439447   161.11163189    26.06968961
 Q    339 338 117     3.748808964840   120.36871156   291.55529664
 Q    488 339 338     3.059431010459    77.73271190   201.05695790
 Q    488 339 338     1.635786936161    60.50737997   184.25813045
 Q    442 440 226     4.528132409029    87.53374901   166.84284062
 Q    491 442 440     2.790211193433   124.96607507   174.27944655
 Q    491 442 440     1.535918437719   148.50209133   192.63312501
 Q    412 410 140     3.994704048972   107.88114236   330.28458681
 Q    494 412 410     3.070790431233   154.07884104   321.80485379
 Q    494 412 410     1.658012584443   175.54474165     4.69705788
 Q    466 465 464     4.150778183602    88.44212840   110.49767965
 Q    497 466 465     2.932791643596   146.53274718    28.27204520
 Q    497 466 465     1.579476467711   156.89328389   336.11059034
 Q    149  77  32     5.113202242087   142.03732326   216.29756828
 Q    500 149  77     2.872072896523    93.12384144   253.90973560
 Q    500 149  77     1.579476467711    85.44256614   277.77573209
 Q    334 332 333     4.051733243136    92.79088149   227.21747583
 Q    503 334 332     2.899606026561   148.43682625   124.20612813
 Q    504 503 334     1.582638585926    25.48706954   222.09447263
 Q    207 206 195     4.293422842809    97.00146866   308.56872838
 Q    506 207 206     2.936928679046   119.88564966    71.35302848
 Q    507 506 207     1.594664631726    23.21517932   242.09587140
 Q    124 123 122     3.540098165868    87.55509139   230.52201789
 Q    509 124 123     2.914531177633   143.11668171    41.15737240
 Q    510 509 124     1.615025007434    25.87134312   188.35529749
 Q    373 372 371     4.043749003035   108.01592275   175.39453797
 Q    512 373 372     2.966207950412   138.50218617   336.11669880
 Q    513 512 373     1.612812340267    25.39431011   243.80271123
 Q    388 387 386     3.488221509832    91.71915842   276.18259343
 Q    515 388 387     2.826830705925   135.39161738    16.44505967
 Q    515 388 387     1.538589905240   159.07724565    27.07584418
 Q    155 138 137     4.418323570131    23.70286109    11.72689051
 Q    518 155 138     2.954446452433    72.06893116   197.76472706
 Q    519 518 155     1.581171246053    22.78129604    94.19246918
 Q    475 473 307     3.937937170635   111.71003725   203.42837965
 Q    521 475 473     2.816326004437   166.75922327   143.88340563
 Q    521 475 473     1.524600314237   162.68027680   273.10875566
 Q    134 104  84     3.889164733745    63.85821508   201.67563800
 Q    524 134 104     2.822279251414    87.57597572    67.23501789
 Q    525 524 134     1.564026671748    25.73234908   314.06812859
 Q    381 380 335     4.148325500700   120.82098545   336.07917015
 Q    527 381 380     2.709369101605    97.31991088   201.60191310
 Q    527 381 380     1.511190252335    68.66418805   202.98634284
 Q    418 417 416     3.877716184968    82.16316448   105.54977391
 Q    530 418 417     2.898928584481   174.67939857   202.33332397
 Q    531 530 418     1.565053797259    24.30250698   131.15019846
 Q     62  14  13     3.880339918212   105.01028078   246.36489157
 Q    533  62  14     3.111226191204   157.30865891    58.68664113
 Q    533  62  14     1.681856259190   149.53460612   108.22686171
 Q    314 261 260     3.900076110783   130.34196504   260.78200623
 Q    536 314 261     2.935165068221    72.63749437    17.34991597
 Q    537 536 314     1.587932271387    23.00162291   295.24783806
 Q     94  92  90     4.132628424963   132.09768205   162.73727816
 Q    539  94  92     2.950697076650    77.88774116   232.47441677
 Q    540 539  94     1.612480178315    24.68549402   319.65668512
 Q    403 401  81     4.033846073744   129.26677575   273.18828362
 Q    542 403 401     3.013742916713   169.64933721   177.28410537
 Q    543 542 403     1.631196011551    22.67690484    20.78968022
 Q    400 398 283     4.083076818360   107.25232479   109.94576406
 Q    545 400 398     2.974203215609   165.47176315   205.16401494
 Q    545 400 398     1.616130204996   142.50529251   221.52143820
 Q    356  84  83     4.492105988434    83.67015535   144.80987337
 Q    548 356  84     2.685473047201    69.74854502   254.77685634
 Q    548 356  84     1.526473000727    67.18053649   223.43303841
 Q    259 258 257     3.728750988024   116.59410606   167.19689522
 Q    551 259 258     2.845653998524   115.28268168   315.52522838
 Q    552 551 259     1.534755479698    25.44056320   194.64229614
 Q    231 230 144     4.626588363435    76.16199875   110.49194529
 Q    554 231 230     2.828346229801    87.97001657   315.71971835
 Q    555 554 231     1.552568446584    27.40125877   253.72661214
 Q    126 125 110     3.497627323644   156.16996281   190.51114280
 Q    557 126 125     2.927917059252    89.27471902   207.41303122
 Q    557 126 125     1.590628634904    90.48178631   183.08776314
 Q    172 171 170     3.780633162190   125.98959034   246.46515071
 Q    560 172 171     2.855050376479   115.27418042     5.25799497
 Q    561 560 172     1.569041782531    25.34474590   167.37537741
 Q    412 410 140     3.739700698721   122.08597710    93.12179761
 Q    563 412 410     3.014927610700   136.05822603   263.07429282
 Q    563 412 410     1.598355342757   158.80421365   247.52696822
 Q    522 521 523     3.486378273818   159.58850989    80.66532292
 Q    566 522 521     2.809661186375    91.98264427   154.03085322
 Q    566 522 521     1.531028077766    82.91350551   129.14457557
 Q    186 185  88     3.927267387845   128.49541498   305.54701950
 Q    569 186 185     2.805081873176   108.48145799   226.19630857
 Q    569 186 185     1.528343392608    83.04591226   229.81285119
 Q    427 426 425     4.099094337172   109.75859211   131.60659130
 Q    572 427 426     2.856613434538   124.94544978   283.78799611
 Q    573 572 427     1.573133163095    25.69124888   156.50253626
 Q     48  47  23     4.325698285808   159.02268788   187.38843173
 Q    575  48  47     3.062406004851    71.32168575   189.24792013
 Q    576 575  48     1.620323080738    20.44462170   293.61556780
 Q    470 348 347     3.992066026031    85.17448189   307.56985519
 Q    578 470 348     2.982955298813    92.93082376   255.83347683
 Q    579 578 470     1.597796692101    23.49602277    22.89779342
 Q    537 536 314     3.992826313084   147.24543262   114.73445006
 Q    581 537 536     2.843205853672    86.79019359   232.00333552
 Q    581 537 536     1.571997736629    67.73362554   250.72670985
 Q    581 537 536     5.140819254942    85.88766444    79.56057024
 Q    584 581 537     2.954446452433    68.36361416    38.42090407
 Q    585 584 581     1.590740884200    22.93814761    37.56661432
 Q    316 315 314     4.032783603293    84.26007127   137.16529378
 Q    587 316 315     2.947730486380   140.47222374     5.51042612
 Q    588 587 316     1.597908437857    24.48228943   202.59764621
 Q    120 119  98     3.859623954299    94.88287013   131.64061078
 Q    590 120 119     2.845904971228   113.59551476   259.67558535
 Q    591 590 120     1.583315361064    26.38038018   218.27047543
 Q    327 326  63     3.940566118728   102.79857131   123.08207356
 Q    593 327 326     2.929563138248    90.88445692   183.63989531
 Q    594 593 327     1.590628634904    23.45178533   280.51350163
 Q    360 359 236     4.002429244967   136.52125171   225.25509713
 Q    596 360 359     2.892330642217    78.80812601    74.83793900
 Q    597 596 360     1.580832435739    24.82053096    70.41838782
 Q    317 284 252     4.483313024750    87.69292954   276.71026149
 Q    599 317 284     2.802470865021    86.03966109    45.89993981
 Q    600 599 317     1.547846056750    25.16660521   329.83675089
 Q     65   9   7     3.710076752251   141.35855774   301.97117253
 Q    602  65   9     3.063513597454   160.81474185   142.28125961
 Q    603 602  65     1.641017980355    24.24625497   162.61656624
 Q    320  75  74     4.835520798409   160.90403917    80.63684927
 Q    605 320  75     2.978462577951    68.99740343    14.22807840
 Q    606 605 320     1.600141714192    24.26488939    41.22000899
 Q     86  31  29     4.078176109265   105.96792952     5.51274159
 Q    608  86  31     2.922728905413   166.78608586   321.04553154
 Q    609 608  86     1.594776596945    25.29439685    54.43189477
 Q    584 581 537     3.715030481122    93.67076473   262.29032741
 Q    611 584 581     2.871513323070   103.87574413   176.29585787
 Q    611 584 581     1.578798046976    84.32549947   193.22238957
 Q     40  38  21     3.976739963580   129.71923408    17.08445323
 Q    614  40  38     2.953297956024    92.36302724   207.13313201
 Q    614  40  38     1.587144969153    69.97936874   200.64820061
 Q    366 365 161     4.051997644675   110.26772634   114.03204439
 Q    617 366 365     2.920345373681    71.15201611   124.83042179
 Q    617 366 365     1.601368688605    60.25151404   150.50537664
 Q     82  80  28     4.529275792198   163.83211660   254.43778381
 Q    620  82  80     2.936138225882    75.45407623   186.22597096
 Q    621 620  82     1.584893379185    23.20314708     6.05384727
 Q    313 312 311     3.807598865900   130.84181734   192.57737807
 Q    623 313 312     2.872259396782   134.43342287   282.04487446
 Q    623 313 312     1.558995428008   158.85132043   268.43943715
 Q     50  25  23     3.521285477087   147.11539805   252.57349467
 Q    626  50  25     3.055167644217   158.82632547     6.38303030
 Q    627 626  50     1.619992458783    22.16917222   107.57768042
 Q     95  43  41     3.708680819307   119.28469779   313.54504756
 Q    629  95  43     2.783163090888   145.98356966   124.76023605
 Q    630 629  95     1.531144696426    25.74135613   137.06121135

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
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Atom 108Q    basis set group =>   4
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Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
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Atom 128Q    basis set group =>   4
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Atom 130Q    basis set group =>   4
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Atom 132Q    basis set group =>   4
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Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
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Atom 140Q    basis set group =>   4
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Atom 144Q    basis set group =>   4
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Atom 146Q    basis set group =>   4
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Atom 150Q    basis set group =>   4
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Atom 156Q    basis set group =>   4
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Atom 158Q    basis set group =>   4
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Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
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Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
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Atom 168Q    basis set group =>   4
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Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
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Atom 174Q    basis set group =>   4
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Atom 176Q    basis set group =>   4
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Atom 179Q    basis set group =>   4
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Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
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Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
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Atom 198Q    basis set group =>   4
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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
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Atom 210Q    basis set group =>   4
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Atom 212Q    basis set group =>   4
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Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
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Atom 218Q    basis set group =>   4
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Atom 220Q    basis set group =>   4
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Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
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Atom 229Q    basis set group =>   4
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Atom 255Q    basis set group =>   4
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Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
Atom 613Q    basis set group =>   4
Atom 614Q    basis set group =>   4
Atom 615Q    basis set group =>   4
Atom 616Q    basis set group =>   4
Atom 617Q    basis set group =>   4
Atom 618Q    basis set group =>   4
Atom 619Q    basis set group =>   4
Atom 620Q    basis set group =>   4
Atom 621Q    basis set group =>   4
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4
Atom 628Q    basis set group =>   4
Atom 629Q    basis set group =>   4
Atom 630Q    basis set group =>   4

-------------------------------------
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 final080.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    631
Number of basis functions                   ...   2692
Number of shells                            ...   1076
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2392
   # of shells in Aux-J                     ...    840
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1076
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 872
Organizing shell pair data                  ... done (  2.5 sec)
Shell pair information
Total number of shell pairs                 ...    579426
Shell pairs after pre-screening             ...    234461
Total number of primitive shell pairs       ...    815026
Primitive shell pairs kept                  ...    278604
          la=0 lb=0:  61825 shell pairs
          la=1 lb=0:  67395 shell pairs
          la=1 lb=1:  18343 shell pairs
          la=2 lb=0:  35031 shell pairs
          la=2 lb=1:  19839 shell pairs
          la=2 lb=2:   5222 shell pairs
          la=3 lb=0:  13785 shell pairs
          la=3 lb=1:   8033 shell pairs
          la=3 lb=2:   4121 shell pairs
          la=3 lb=3:    867 shell pairs

Calculating one electron integrals          ... done (  1.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4930.737172915497 Eh

SHARK setup successfully completed in   8.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 329.0 MB


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

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


General Settings:
 Integral files         IntName         .... final080.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  330
 Basis Dimension        Dim             .... 2488
 Nuclear Repulsion      ENuc            ....   4930.7371729155 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.832e-06
Time for diagonalization                   ...    0.979 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.193 sec
Total time needed                          ...    2.212 sec

Time for model grid setup =    1.979 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    329.965896110
     EX              =   -285.882628040
     EC              =    -11.260677284
     EX+EC           =   -297.143305324
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.1 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                  ...   425894
Total number of batches                      ...     6825
Average number of points per batch           ...       62
Average number of grid points per atom       ...      675
Time for grid setup =    6.972 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                  ...    54153
Total number of batches                      ...     1061
Average number of points per batch           ...       51
Average number of grid points per atom       ...       86
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   118039
Total number of batches                      ...     2012
Average number of points per batch           ...       58
Average number of grid points per atom       ...      187
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   252251
Total number of batches                      ...     4111
Average number of points per batch           ...       61
Average number of grid points per atom       ...      400
UseSFitting                                  ... on

Time for X-Grid setup             =   12.398 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.204 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2617.7626303151   0.000000000000 1.07138269  0.00109546  0.3984318 0.7000
  1  -2619.2532535574  -1.490623242343 0.73486764  0.00076345  0.1566448 0.7000
                               ***Turning on DIIS***
  2  -2619.7264432396  -0.473189682199 0.22705810  0.00055918  0.0360380 0.0000
  3  -2620.5824292509  -0.855986011295 0.69784337  0.00067131  0.0961117 0.0000
  4  -2620.7435425889  -0.161113338006 0.14716884  0.00015812  0.0176632 0.0000
  5  -2620.7488370849  -0.005294495953 0.03011331  0.00003999  0.0057515 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  -2620.74918745  -0.0003503677  0.000201  0.000201  0.005600  0.000011
               *** Restarting incremental Fock matrix formation ***
  7  -2620.74924067  -0.0000532149  0.000103  0.000367  0.014417  0.000033
  8  -2620.74924317  -0.0000025004  0.000117  0.000089  0.002377  0.000007
  9  -2620.74924905  -0.0000058848  0.000019  0.000068  0.003448  0.000008
 10  -2620.74924917  -0.0000001158  0.000014  0.000013  0.000919  0.000001
 11  -2620.74924931  -0.0000001458  0.000004  0.000017  0.001410  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -58.092075224 Eh
New exchange energy                            =    -58.091962530 Eh
Exchange energy change after final integration =      0.000112693 Eh
Total energy after final integration           =  -2620.749136616 Eh
Final COS-X integration done in                =    77.775 sec

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

Total Energy       :        -2620.74913662 Eh          -71314.20955 eV

Components:
Nuclear Repulsion  :         4930.73717292 Eh          134172.17966 eV
Electronic Energy  :        -7551.48630953 Eh         -205486.38921 eV
One Electron Energy:       -13550.84372299 Eh         -368737.20394 eV
Two Electron Energy:         5999.35741346 Eh          163250.81473 eV
Max COSX asymmetry :            0.00000988 Eh               0.00027 eV

Virial components:
Potential Energy   :        -5055.67371890 Eh         -137571.87591 eV
Kinetic Energy     :         2434.92458228 Eh           66257.66636 eV
Virial Ratio       :            2.07631635


DFT components:
N(Alpha)           :      165.000721496747 electrons
N(Beta)            :      165.000721496747 electrons
N(Total)           :      330.001442993494 electrons
E(X)               :     -231.396189791872 Eh       
E(C)               :      -13.365152693018 Eh       
E(XC)              :     -244.761342484890 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    5.4888e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.2696e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.7844e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.0854e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final080.orca.gbw) ****
             **** DENSITY final080.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final080.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final080.orca.gbw) ****
             **** DENSITY final080.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.190427      -522.1981 
   1   2.0000     -19.161875      -521.4211 
   2   2.0000     -19.159197      -521.3483 
   3   2.0000     -19.151870      -521.1489 
   4   2.0000     -19.149205      -521.0764 
   5   2.0000     -19.148801      -521.0654 
   6   2.0000     -19.146851      -521.0123 
   7   2.0000     -19.145170      -520.9666 
   8   2.0000     -19.143879      -520.9314 
   9   2.0000     -19.143392      -520.9182 
  10   2.0000     -19.142722      -520.8999 
  11   2.0000     -19.139690      -520.8175 
  12   2.0000     -19.139133      -520.8023 
  13   2.0000     -19.138088      -520.7738 
  14   2.0000     -19.137305      -520.7525 
  15   2.0000     -19.137140      -520.7481 
  16   2.0000     -19.137075      -520.7463 
  17   2.0000     -19.130525      -520.5680 
  18   2.0000     -19.129460      -520.5391 
  19   2.0000     -19.126910      -520.4697 
  20   2.0000     -19.125839      -520.4405 
  21   2.0000     -19.125291      -520.4256 
  22   2.0000     -19.123439      -520.3752 
  23   2.0000     -19.123021      -520.3639 
  24   2.0000     -19.118667      -520.2454 
  25   2.0000     -19.113352      -520.1008 
  26   2.0000     -19.110777      -520.0307 
  27   2.0000     -19.110097      -520.0122 
  28   2.0000     -19.094150      -519.5782 
  29   2.0000     -19.086491      -519.3698 
  30   2.0000     -10.213967      -277.9362 
  31   2.0000     -10.205242      -277.6987 
  32   2.0000     -10.163952      -276.5752 
  33   2.0000     -10.161375      -276.5051 
  34   2.0000      -1.062099       -28.9012 
  35   2.0000      -1.043442       -28.3935 
  36   2.0000      -1.038573       -28.2610 
  37   2.0000      -1.038288       -28.2532 
  38   2.0000      -1.036865       -28.2145 
  39   2.0000      -1.034439       -28.1485 
  40   2.0000      -1.032044       -28.0834 
  41   2.0000      -1.027900       -27.9706 
  42   2.0000      -1.025976       -27.9182 
  43   2.0000      -1.023636       -27.8546 
  44   2.0000      -1.020494       -27.7690 
  45   2.0000      -1.019582       -27.7442 
  46   2.0000      -1.018730       -27.7210 
  47   2.0000      -1.017541       -27.6887 
  48   2.0000      -1.016787       -27.6682 
  49   2.0000      -1.014470       -27.6051 
  50   2.0000      -1.013127       -27.5686 
  51   2.0000      -1.012197       -27.5433 
  52   2.0000      -1.011935       -27.5361 
  53   2.0000      -1.006097       -27.3773 
  54   2.0000      -1.003683       -27.3116 
  55   2.0000      -1.002241       -27.2724 
  56   2.0000      -1.000743       -27.2316 
  57   2.0000      -1.000485       -27.2246 
  58   2.0000      -1.000450       -27.2236 
  59   2.0000      -0.991781       -26.9877 
  60   2.0000      -0.990527       -26.9536 
  61   2.0000      -0.984005       -26.7761 
  62   2.0000      -0.983508       -26.7626 
  63   2.0000      -0.954771       -25.9806 
  64   2.0000      -0.776856       -21.1393 
  65   2.0000      -0.715491       -19.4695 
  66   2.0000      -0.634380       -17.2623 
  67   2.0000      -0.584508       -15.9053 
  68   2.0000      -0.572931       -15.5902 
  69   2.0000      -0.568476       -15.4690 
  70   2.0000      -0.563747       -15.3403 
  71   2.0000      -0.561266       -15.2728 
  72   2.0000      -0.555742       -15.1225 
  73   2.0000      -0.554956       -15.1011 
  74   2.0000      -0.550980       -14.9929 
  75   2.0000      -0.550549       -14.9812 
  76   2.0000      -0.547627       -14.9017 
  77   2.0000      -0.546038       -14.8584 
  78   2.0000      -0.541451       -14.7336 
  79   2.0000      -0.538059       -14.6413 
  80   2.0000      -0.537350       -14.6220 
  81   2.0000      -0.536845       -14.6083 
  82   2.0000      -0.534776       -14.5520 
  83   2.0000      -0.528431       -14.3793 
  84   2.0000      -0.525837       -14.3087 
  85   2.0000      -0.525446       -14.2981 
  86   2.0000      -0.522801       -14.2261 
  87   2.0000      -0.522648       -14.2220 
  88   2.0000      -0.519206       -14.1283 
  89   2.0000      -0.515452       -14.0262 
  90   2.0000      -0.512235       -13.9386 
  91   2.0000      -0.507656       -13.8140 
  92   2.0000      -0.507036       -13.7971 
  93   2.0000      -0.504091       -13.7170 
  94   2.0000      -0.500014       -13.6061 
  95   2.0000      -0.497103       -13.5269 
  96   2.0000      -0.495511       -13.4835 
  97   2.0000      -0.490083       -13.3358 
  98   2.0000      -0.462819       -12.5939 
  99   2.0000      -0.453777       -12.3479 
 100   2.0000      -0.448373       -12.2008 
 101   2.0000      -0.445898       -12.1335 
 102   2.0000      -0.441593       -12.0164 
 103   2.0000      -0.441010       -12.0005 
 104   2.0000      -0.437589       -11.9074 
 105   2.0000      -0.436250       -11.8710 
 106   2.0000      -0.429059       -11.6753 
 107   2.0000      -0.424804       -11.5595 
 108   2.0000      -0.421899       -11.4805 
 109   2.0000      -0.420666       -11.4469 
 110   2.0000      -0.414369       -11.2756 
 111   2.0000      -0.413714       -11.2577 
 112   2.0000      -0.413508       -11.2521 
 113   2.0000      -0.409195       -11.1348 
 114   2.0000      -0.406158       -11.0521 
 115   2.0000      -0.405259       -11.0277 
 116   2.0000      -0.404005       -10.9935 
 117   2.0000      -0.401268       -10.9190 
 118   2.0000      -0.399564       -10.8727 
 119   2.0000      -0.397890       -10.8271 
 120   2.0000      -0.397470       -10.8157 
 121   2.0000      -0.394994       -10.7483 
 122   2.0000      -0.393660       -10.7120 
 123   2.0000      -0.392072       -10.6688 
 124   2.0000      -0.390710       -10.6318 
 125   2.0000      -0.385910       -10.5011 
 126   2.0000      -0.379010       -10.3134 
 127   2.0000      -0.374143       -10.1809 
 128   2.0000      -0.373257       -10.1568 
 129   2.0000      -0.365059        -9.9338 
 130   2.0000      -0.358428        -9.7533 
 131   2.0000      -0.355657        -9.6779 
 132   2.0000      -0.350016        -9.5244 
 133   2.0000      -0.349522        -9.5110 
 134   2.0000      -0.349228        -9.5030 
 135   2.0000      -0.344797        -9.3824 
 136   2.0000      -0.344105        -9.3636 
 137   2.0000      -0.343241        -9.3401 
 138   2.0000      -0.339592        -9.2408 
 139   2.0000      -0.337521        -9.1844 
 140   2.0000      -0.335804        -9.1377 
 141   2.0000      -0.335432        -9.1276 
 142   2.0000      -0.333870        -9.0851 
 143   2.0000      -0.333107        -9.0643 
 144   2.0000      -0.332385        -9.0447 
 145   2.0000      -0.331627        -9.0240 
 146   2.0000      -0.331375        -9.0172 
 147   2.0000      -0.328950        -8.9512 
 148   2.0000      -0.325082        -8.8459 
 149   2.0000      -0.324326        -8.8254 
 150   2.0000      -0.320234        -8.7140 
 151   2.0000      -0.317474        -8.6389 
 152   2.0000      -0.315870        -8.5953 
 153   2.0000      -0.315723        -8.5913 
 154   2.0000      -0.314029        -8.5452 
 155   2.0000      -0.313091        -8.5196 
 156   2.0000      -0.312326        -8.4988 
 157   2.0000      -0.307427        -8.3655 
 158   2.0000      -0.305516        -8.3135 
 159   2.0000      -0.303391        -8.2557 
 160   2.0000      -0.301078        -8.1928 
 161   2.0000      -0.296022        -8.0552 
 162   2.0000      -0.282821        -7.6960 
 163   2.0000      -0.275701        -7.5022 
 164   2.0000      -0.273211        -7.4344 
 165   0.0000      -0.042220        -1.1489 
 166   0.0000      -0.022809        -0.6207 
 167   0.0000      -0.016223        -0.4415 
 168   0.0000      -0.004653        -0.1266 
 169   0.0000      -0.000134        -0.0037 
 170   0.0000       0.004742         0.1290 
 171   0.0000       0.014643         0.3985 
 172   0.0000       0.016648         0.4530 
 173   0.0000       0.020472         0.5571 
 174   0.0000       0.024953         0.6790 
 175   0.0000       0.028937         0.7874 
 176   0.0000       0.034686         0.9439 
 177   0.0000       0.041252         1.1225 
 178   0.0000       0.044138         1.2011 
 179   0.0000       0.047219         1.2849 
 180   0.0000       0.049380         1.3437 
 181   0.0000       0.053394         1.4529 
 182   0.0000       0.054447         1.4816 
 183   0.0000       0.057653         1.5688 
 184   0.0000       0.058692         1.5971 
 185   0.0000       0.063680         1.7328 
 186   0.0000       0.066819         1.8182 
 187   0.0000       0.070579         1.9206 
 188   0.0000       0.073145         1.9904 
 189   0.0000       0.075504         2.0546 
 190   0.0000       0.078030         2.1233 
 191   0.0000       0.079752         2.1702 
 192   0.0000       0.081107         2.2070 
 193   0.0000       0.082944         2.2570 
 194   0.0000       0.088166         2.3991 
 195   0.0000       0.089814         2.4440 
 196   0.0000       0.092503         2.5171 
 197   0.0000       0.094347         2.5673 
 198   0.0000       0.096148         2.6163 
 199   0.0000       0.098154         2.6709 
 200   0.0000       0.100214         2.7270 
 201   0.0000       0.100633         2.7384 
 202   0.0000       0.103796         2.8244 
 203   0.0000       0.104827         2.8525 
 204   0.0000       0.106447         2.8966 
 205   0.0000       0.109473         2.9789 
 206   0.0000       0.111846         3.0435 
 207   0.0000       0.113335         3.0840 
 208   0.0000       0.116444         3.1686 
 209   0.0000       0.117448         3.1959 
 210   0.0000       0.120324         3.2742 
 211   0.0000       0.121802         3.3144 
 212   0.0000       0.124146         3.3782 
 213   0.0000       0.124775         3.3953 
 214   0.0000       0.130444         3.5496 
 215   0.0000       0.131101         3.5674 
 216   0.0000       0.132015         3.5923 
 217   0.0000       0.132822         3.6143 
 218   0.0000       0.134868         3.6699 
 219   0.0000       0.137348         3.7374 
 220   0.0000       0.138919         3.7802 
 221   0.0000       0.140158         3.8139 
 222   0.0000       0.140553         3.8247 
 223   0.0000       0.141843         3.8597 
 224   0.0000       0.142655         3.8818 
 225   0.0000       0.144690         3.9372 
 226   0.0000       0.147525         4.0144 
 227   0.0000       0.147819         4.0224 
 228   0.0000       0.148943         4.0529 
 229   0.0000       0.150704         4.1009 
 230   0.0000       0.151942         4.1345 
 231   0.0000       0.153508         4.1772 
 232   0.0000       0.155077         4.2199 
 233   0.0000       0.157682         4.2907 
 234   0.0000       0.158695         4.3183 
 235   0.0000       0.159312         4.3351 
 236   0.0000       0.159899         4.3511 
 237   0.0000       0.162258         4.4153 
 238   0.0000       0.162842         4.4312 
 239   0.0000       0.164884         4.4867 
 240   0.0000       0.165742         4.5101 
 241   0.0000       0.166363         4.5270 
 242   0.0000       0.167919         4.5693 
 243   0.0000       0.170159         4.6303 
 244   0.0000       0.170800         4.6477 
 245   0.0000       0.172585         4.6963 
 246   0.0000       0.174231         4.7411 
 247   0.0000       0.175055         4.7635 
 248   0.0000       0.177060         4.8181 
 249   0.0000       0.178303         4.8519 
 250   0.0000       0.180096         4.9007 
 251   0.0000       0.181730         4.9451 
 252   0.0000       0.182496         4.9660 
 253   0.0000       0.184754         5.0274 
 254   0.0000       0.186253         5.0682 
 255   0.0000       0.188302         5.1239 
 256   0.0000       0.188399         5.1266 
 257   0.0000       0.190912         5.1950 
 258   0.0000       0.191974         5.2239 
 259   0.0000       0.193031         5.2526 
 260   0.0000       0.194024         5.2796 
 261   0.0000       0.195066         5.3080 
 262   0.0000       0.195499         5.3198 
 263   0.0000       0.199181         5.4200 
 264   0.0000       0.200463         5.4549 
 265   0.0000       0.201014         5.4699 
 266   0.0000       0.202182         5.5017 
 267   0.0000       0.204006         5.5513 
 268   0.0000       0.205118         5.5816 
 269   0.0000       0.206097         5.6082 
 270   0.0000       0.209018         5.6877 
 271   0.0000       0.210358         5.7241 
 272   0.0000       0.211767         5.7625 
 273   0.0000       0.212555         5.7839 
 274   0.0000       0.213699         5.8151 
 275   0.0000       0.215436         5.8623 
 276   0.0000       0.218829         5.9546 
 277   0.0000       0.219407         5.9704 
 278   0.0000       0.220738         6.0066 
 279   0.0000       0.221541         6.0284 
 280   0.0000       0.222516         6.0550 
 281   0.0000       0.225490         6.1359 
 282   0.0000       0.226773         6.1708 
 283   0.0000       0.229398         6.2422 
 284   0.0000       0.231197         6.2912 
 285   0.0000       0.233218         6.3462 
 286   0.0000       0.233505         6.3540 
 287   0.0000       0.234315         6.3760 
 288   0.0000       0.235173         6.3994 
 289   0.0000       0.236875         6.4457 
 290   0.0000       0.238745         6.4966 
 291   0.0000       0.240217         6.5366 
 292   0.0000       0.243201         6.6178 
 293   0.0000       0.243858         6.6357 
 294   0.0000       0.244828         6.6621 
 295   0.0000       0.249622         6.7926 
 296   0.0000       0.250816         6.8250 
 297   0.0000       0.251724         6.8498 
 298   0.0000       0.252706         6.8765 
 299   0.0000       0.253934         6.9099 
 300   0.0000       0.255757         6.9595 
 301   0.0000       0.257039         6.9944 
 302   0.0000       0.259523         7.0620 
 303   0.0000       0.261150         7.1062 
 304   0.0000       0.261839         7.1250 
 305   0.0000       0.266642         7.2557 
 306   0.0000       0.267249         7.2722 
 307   0.0000       0.268279         7.3002 
 308   0.0000       0.269432         7.3316 
 309   0.0000       0.272683         7.4201 
 310   0.0000       0.274075         7.4580 
 311   0.0000       0.274939         7.4815 
 312   0.0000       0.276197         7.5157 
 313   0.0000       0.277506         7.5513 
 314   0.0000       0.278350         7.5743 
 315   0.0000       0.281771         7.6674 
 316   0.0000       0.285456         7.7677 
 317   0.0000       0.286558         7.7976 
 318   0.0000       0.288595         7.8531 
 319   0.0000       0.289257         7.8711 
 320   0.0000       0.290934         7.9167 
 321   0.0000       0.292294         7.9537 
 322   0.0000       0.294614         8.0169 
 323   0.0000       0.297698         8.1008 
 324   0.0000       0.298608         8.1255 
 325   0.0000       0.300034         8.1643 
 326   0.0000       0.302665         8.2359 
 327   0.0000       0.303604         8.2615 
 328   0.0000       0.305075         8.3015 
 329   0.0000       0.305569         8.3150 
 330   0.0000       0.306395         8.3374 
 331   0.0000       0.310404         8.4465 
 332   0.0000       0.312365         8.4999 
 333   0.0000       0.314014         8.5448 
 334   0.0000       0.314601         8.5607 
 335   0.0000       0.316854         8.6220 
 336   0.0000       0.319799         8.7022 
 337   0.0000       0.321317         8.7435 
 338   0.0000       0.325864         8.8672 
 339   0.0000       0.325929         8.8690 
 340   0.0000       0.327746         8.9184 
 341   0.0000       0.332371         9.0443 
 342   0.0000       0.334753         9.1091 
 343   0.0000       0.336520         9.1572 
 344   0.0000       0.337280         9.1779 
 345   0.0000       0.339842         9.2476 
 346   0.0000       0.343090         9.3360 
 347   0.0000       0.344916         9.3856 
 348   0.0000       0.347857         9.4657 
 349   0.0000       0.350667         9.5421 
 350   0.0000       0.353490         9.6189 
 351   0.0000       0.356020         9.6878 
 352   0.0000       0.357988         9.7414 
 353   0.0000       0.361048         9.8246 
 354   0.0000       0.363145         9.8817 
 355   0.0000       0.366015         9.9598 
 356   0.0000       0.368636        10.0311 
 357   0.0000       0.372907        10.1473 
 358   0.0000       0.373724        10.1695 
 359   0.0000       0.377206        10.2643 
 360   0.0000       0.378930        10.3112 
 361   0.0000       0.380947        10.3661 
 362   0.0000       0.385852        10.4996 
 363   0.0000       0.388858        10.5814 
 364   0.0000       0.390619        10.6293 
 365   0.0000       0.392509        10.6807 
 366   0.0000       0.394975        10.7478 
 367   0.0000       0.396831        10.7983 
 368   0.0000       0.400185        10.8896 
 369   0.0000       0.402270        10.9463 
 370   0.0000       0.404480        11.0065 
 371   0.0000       0.405402        11.0315 
 372   0.0000       0.409170        11.1341 
 373   0.0000       0.412046        11.2123 
 374   0.0000       0.415312        11.3012 
 375   0.0000       0.416920        11.3450 
 376   0.0000       0.419466        11.4142 
 377   0.0000       0.422192        11.4884 
 378   0.0000       0.425570        11.5804 
 379   0.0000       0.427908        11.6440 
 380   0.0000       0.429221        11.6797 
 381   0.0000       0.429626        11.6907 
 382   0.0000       0.432836        11.7781 
 383   0.0000       0.434940        11.8353 
 384   0.0000       0.437741        11.9115 
 385   0.0000       0.438509        11.9324 
 386   0.0000       0.440949        11.9988 
 387   0.0000       0.442643        12.0449 
 388   0.0000       0.444448        12.0940 
 389   0.0000       0.447422        12.1750 
 390   0.0000       0.448663        12.2087 
 391   0.0000       0.450386        12.2556 
 392   0.0000       0.454351        12.3635 
 393   0.0000       0.457615        12.4523 
 394   0.0000       0.459842        12.5129 
 395   0.0000       0.461427        12.5561 
 396   0.0000       0.462819        12.5940 
 397   0.0000       0.464756        12.6467 
 398   0.0000       0.467520        12.7219 
 399   0.0000       0.468619        12.7518 
 400   0.0000       0.469474        12.7750 
 401   0.0000       0.473088        12.8734 
 402   0.0000       0.473468        12.8837 
 403   0.0000       0.476251        12.9594 
 404   0.0000       0.480461        13.0740 
 405   0.0000       0.481063        13.0904 
 406   0.0000       0.483041        13.1442 
 407   0.0000       0.485203        13.2030 
 408   0.0000       0.487357        13.2617 
 409   0.0000       0.487953        13.2779 
 410   0.0000       0.491003        13.3609 
 411   0.0000       0.493093        13.4178 
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 1300   0.0000       2.624159        71.4070 
 1301   0.0000       2.625268        71.4372 
 1302   0.0000       2.630757        71.5865 
 1303   0.0000       2.634537        71.6894 
 1304   0.0000       2.638880        71.8076 
 1305   0.0000       2.641212        71.8710 
 1306   0.0000       2.645981        72.0008 
 1307   0.0000       2.656901        72.2979 
 1308   0.0000       2.660101        72.3850 
 1309   0.0000       2.660641        72.3997 
 1310   0.0000       2.664191        72.4963 
 1311   0.0000       2.671701        72.7007 
 1312   0.0000       2.679444        72.9114 
 1313   0.0000       2.686567        73.1052 
 1314   0.0000       2.689820        73.1937 
 1315   0.0000       2.697227        73.3953 
 1316   0.0000       2.702709        73.5445 
 1317   0.0000       2.704015        73.5800 
 1318   0.0000       2.715603        73.8953 
 1319   0.0000       2.720547        74.0299 
 1320   0.0000       2.725005        74.1512 
 1321   0.0000       2.728104        74.2355 
 1322   0.0000       2.730530        74.3015 
 1323   0.0000       2.734030        74.3967 
 1324   0.0000       2.742720        74.6332 
 1325   0.0000       2.753500        74.9265 
 1326   0.0000       2.756888        75.0187 
 1327   0.0000       2.759583        75.0921 
 1328   0.0000       2.774456        75.4968 
 1329   0.0000       2.779602        75.6368 
 1330   0.0000       2.780807        75.6696 
 1331   0.0000       2.793237        76.0078 
 1332   0.0000       2.806878        76.3790 
 1333   0.0000       2.824960        76.8711 
 1334   0.0000       2.831137        77.0392 
 1335   0.0000       2.833060        77.0915 
 1336   0.0000       2.839370        77.2632 
 1337   0.0000       2.844514        77.4032 
 1338   0.0000       2.846035        77.4445 
 1339   0.0000       2.856484        77.7289 
 1340   0.0000       2.873406        78.1894 
 1341   0.0000       2.876604        78.2764 
 1342   0.0000       2.882640        78.4406 
 1343   0.0000       2.891213        78.6739 
 1344   0.0000       2.908342        79.1400 
 1345   0.0000       2.913480        79.2798 
 1346   0.0000       2.917450        79.3878 
 1347   0.0000       2.923100        79.5416 
 1348   0.0000       2.957874        80.4879 
 1349   0.0000       2.984789        81.2202 
 1350   0.0000       3.011117        81.9366 
 1351   0.0000       3.039539        82.7101 
 1352   0.0000       3.045200        82.8641 
 1353   0.0000       3.053070        83.0783 
 1354   0.0000       3.085208        83.9528 
 1355   0.0000       3.111035        84.6556 
 1356   0.0000       3.125403        85.0465 
 1357   0.0000       3.143236        85.5318 
 1358   0.0000       3.156559        85.8943 
 1359   0.0000       3.166142        86.1551 
 1360   0.0000       3.173925        86.3669 
 1361   0.0000       3.180452        86.5445 
 1362   0.0000       3.195170        86.9450 
 1363   0.0000       3.205655        87.2303 
 1364   0.0000       3.212691        87.4218 
 1365   0.0000       3.223980        87.7290 
 1366   0.0000       3.226319        87.7926 
 1367   0.0000       3.233459        87.9869 
 1368   0.0000       3.242480        88.2324 
 1369   0.0000       3.246154        88.3323 
 1370   0.0000       3.250417        88.4484 
 1371   0.0000       3.254434        88.5576 
 1372   0.0000       3.258453        88.6670 
 1373   0.0000       3.262845        88.7865 
 1374   0.0000       3.264477        88.8309 
 1375   0.0000       3.271629        89.0256 
 1376   0.0000       3.277571        89.1872 
 1377   0.0000       3.279661        89.2441 
 1378   0.0000       3.285214        89.3952 
 1379   0.0000       3.288710        89.4904 
 1380   0.0000       3.293992        89.6341 
 1381   0.0000       3.296529        89.7031 
 1382   0.0000       3.302828        89.8745 
 1383   0.0000       3.306275        89.9683 
 1384   0.0000       3.309396        90.0533 
 1385   0.0000       3.317694        90.2790 
 1386   0.0000       3.322870        90.4199 
 1387   0.0000       3.325271        90.4852 
 1388   0.0000       3.329787        90.6081 
 1389   0.0000       3.333909        90.7203 
 1390   0.0000       3.339065        90.8606 
 1391   0.0000       3.339609        90.8754 
 1392   0.0000       3.344066        90.9967 
 1393   0.0000       3.346370        91.0594 
 1394   0.0000       3.348360        91.1135 
 1395   0.0000       3.353087        91.2421 
 1396   0.0000       3.355864        91.3177 
 1397   0.0000       3.360074        91.4323 
 1398   0.0000       3.363238        91.5184 
 1399   0.0000       3.366945        91.6192 
 1400   0.0000       3.370443        91.7144 
 1401   0.0000       3.373447        91.7962 
 1402   0.0000       3.377196        91.8982 
 1403   0.0000       3.383887        92.0802 
 1404   0.0000       3.388744        92.2124 
 1405   0.0000       3.392411        92.3122 
 1406   0.0000       3.397510        92.4509 
 1407   0.0000       3.401396        92.5567 
 1408   0.0000       3.403378        92.6106 
 1409   0.0000       3.408693        92.7553 
 1410   0.0000       3.411150        92.8221 
 1411   0.0000       3.412489        92.8586 
 1412   0.0000       3.414461        92.9122 
 1413   0.0000       3.416506        92.9679 
 1414   0.0000       3.422156        93.1216 
 1415   0.0000       3.426698        93.2452 
 1416   0.0000       3.431887        93.3864 
 1417   0.0000       3.434888        93.4680 
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 1419   0.0000       3.443607        93.7053 
 1420   0.0000       3.447542        93.8124 
 1421   0.0000       3.450766        93.9001 
 1422   0.0000       3.453313        93.9694 
 1423   0.0000       3.455603        94.0317 
 1424   0.0000       3.457164        94.0742 
 1425   0.0000       3.461618        94.1954 
 1426   0.0000       3.464659        94.2782 
 1427   0.0000       3.466368        94.3247 
 1428   0.0000       3.468227        94.3753 
 1429   0.0000       3.471522        94.4649 
 1430   0.0000       3.473707        94.5244 
 1431   0.0000       3.477666        94.6321 
 1432   0.0000       3.479622        94.6853 
 1433   0.0000       3.481721        94.7424 
 1434   0.0000       3.484512        94.8184 
 1435   0.0000       3.485466        94.8443 
 1436   0.0000       3.487475        94.8990 
 1437   0.0000       3.491176        94.9997 
 1438   0.0000       3.493422        95.0608 
 1439   0.0000       3.496778        95.1522 
 1440   0.0000       3.502409        95.3054 
 1441   0.0000       3.502924        95.3194 
 1442   0.0000       3.505275        95.3834 
 1443   0.0000       3.509850        95.5079 
 1444   0.0000       3.516066        95.6770 
 1445   0.0000       3.517398        95.7133 
 1446   0.0000       3.520508        95.7979 
 1447   0.0000       3.523756        95.8863 
 1448   0.0000       3.527926        95.9997 
 1449   0.0000       3.533919        96.1628 
 1450   0.0000       3.535655        96.2101 
 1451   0.0000       3.536772        96.2405 
 1452   0.0000       3.541179        96.3604 
 1453   0.0000       3.543045        96.4112 
 1454   0.0000       3.545132        96.4679 
 1455   0.0000       3.551412        96.6388 
 1456   0.0000       3.554881        96.7332 
 1457   0.0000       3.560015        96.8729 
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 1460   0.0000       3.569588        97.1334 
 1461   0.0000       3.575863        97.3042 
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 1463   0.0000       3.580294        97.4248 
 1464   0.0000       3.584461        97.5381 
 1465   0.0000       3.585544        97.5676 
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 1467   0.0000       3.594319        97.8064 
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 1470   0.0000       3.601428        97.9998 
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 1472   0.0000       3.607755        98.1720 
 1473   0.0000       3.610171        98.2378 
 1474   0.0000       3.613371        98.3248 
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 1476   0.0000       3.621950        98.5583 
 1477   0.0000       3.624886        98.6382 
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 1483   0.0000       3.642583        99.1197 
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 1487   0.0000       3.653913        99.4280 
 1488   0.0000       3.656041        99.4859 
 1489   0.0000       3.657678        99.5305 
 1490   0.0000       3.662222        99.6541 
 1491   0.0000       3.663819        99.6976 
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 1493   0.0000       3.669394        99.8493 
 1494   0.0000       3.673124        99.9508 
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 1496   0.0000       3.679122       100.1140 
 1497   0.0000       3.681268       100.1724 
 1498   0.0000       3.685253       100.2808 
 1499   0.0000       3.687984       100.3551 
 1500   0.0000       3.690095       100.4126 
 1501   0.0000       3.691512       100.4511 
 1502   0.0000       3.695887       100.5702 
 1503   0.0000       3.701182       100.7143 
 1504   0.0000       3.702226       100.7427 
 1505   0.0000       3.704242       100.7975 
 1506   0.0000       3.709643       100.9445 
 1507   0.0000       3.712015       101.0091 
 1508   0.0000       3.715308       101.0987 
 1509   0.0000       3.718566       101.1873 
 1510   0.0000       3.720095       101.2289 
 1511   0.0000       3.722374       101.2909 
 1512   0.0000       3.725011       101.3627 
 1513   0.0000       3.725692       101.3812 
 1514   0.0000       3.730093       101.5010 
 1515   0.0000       3.732159       101.5572 
 1516   0.0000       3.732724       101.5726 
 1517   0.0000       3.737613       101.7056 
 1518   0.0000       3.739430       101.7551 
 1519   0.0000       3.742206       101.8306 
 1520   0.0000       3.745683       101.9252 
 1521   0.0000       3.746575       101.9495 
 1522   0.0000       3.749359       102.0252 
 1523   0.0000       3.751624       102.0869 
 1524   0.0000       3.756560       102.2212 
 1525   0.0000       3.759040       102.2887 
 1526   0.0000       3.759528       102.3019 
 1527   0.0000       3.766857       102.5014 
 1528   0.0000       3.769837       102.5825 
 1529   0.0000       3.771897       102.6385 
 1530   0.0000       3.776064       102.7519 
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 1532   0.0000       3.779907       102.8565 
 1533   0.0000       3.781721       102.9058 
 1534   0.0000       3.784184       102.9729 
 1535   0.0000       3.785822       103.0175 
 1536   0.0000       3.792797       103.2072 
 1537   0.0000       3.795441       103.2792 
 1538   0.0000       3.799799       103.3978 
 1539   0.0000       3.802759       103.4783 
 1540   0.0000       3.804441       103.5241 
 1541   0.0000       3.806873       103.5903 
 1542   0.0000       3.813649       103.7747 
 1543   0.0000       3.814462       103.7968 
 1544   0.0000       3.818406       103.9041 
 1545   0.0000       3.822213       104.0077 
 1546   0.0000       3.823974       104.0556 
 1547   0.0000       3.831794       104.2684 
 1548   0.0000       3.835418       104.3670 
 1549   0.0000       3.836793       104.4044 
 1550   0.0000       3.838613       104.4540 
 1551   0.0000       3.840836       104.5145 
 1552   0.0000       3.842840       104.5690 
 1553   0.0000       3.847487       104.6954 
 1554   0.0000       3.849884       104.7607 
 1555   0.0000       3.851265       104.7983 
 1556   0.0000       3.854795       104.8943 
 1557   0.0000       3.856330       104.9361 
 1558   0.0000       3.858338       104.9907 
 1559   0.0000       3.862384       105.1008 
 1560   0.0000       3.864133       105.1484 
 1561   0.0000       3.866311       105.2077 
 1562   0.0000       3.867789       105.2479 
 1563   0.0000       3.873449       105.4019 
 1564   0.0000       3.879731       105.5729 
 1565   0.0000       3.881400       105.6183 
 1566   0.0000       3.886566       105.7588 
 1567   0.0000       3.887150       105.7747 
 1568   0.0000       3.889041       105.8262 
 1569   0.0000       3.891292       105.8874 
 1570   0.0000       3.892923       105.9318 
 1571   0.0000       3.896323       106.0243 
 1572   0.0000       3.901233       106.1579 
 1573   0.0000       3.904315       106.2418 
 1574   0.0000       3.905853       106.2837 
 1575   0.0000       3.907365       106.3248 
 1576   0.0000       3.908086       106.3444 
 1577   0.0000       3.916400       106.5707 
 1578   0.0000       3.917163       106.5914 
 1579   0.0000       3.919430       106.6531 
 1580   0.0000       3.921317       106.7045 
 1581   0.0000       3.924072       106.7794 
 1582   0.0000       3.926351       106.8415 
 1583   0.0000       3.928513       106.9003 
 1584   0.0000       3.932311       107.0036 
 1585   0.0000       3.934316       107.0582 
 1586   0.0000       3.935360       107.0866 
 1587   0.0000       3.936955       107.1300 
 1588   0.0000       3.937683       107.1498 
 1589   0.0000       3.944503       107.3354 
 1590   0.0000       3.945625       107.3659 
 1591   0.0000       3.946804       107.3980 
 1592   0.0000       3.951281       107.5198 
 1593   0.0000       3.952577       107.5551 
 1594   0.0000       3.954374       107.6040 
 1595   0.0000       3.955302       107.6292 
 1596   0.0000       3.959727       107.7496 
 1597   0.0000       3.963653       107.8565 
 1598   0.0000       3.965244       107.8998 
 1599   0.0000       3.967836       107.9703 
 1600   0.0000       3.970809       108.0512 
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 1602   0.0000       3.975439       108.1772 
 1603   0.0000       3.976064       108.1942 
 1604   0.0000       3.978786       108.2683 
 1605   0.0000       3.979607       108.2906 
 1606   0.0000       3.982545       108.3706 
 1607   0.0000       3.984515       108.4242 
 1608   0.0000       3.987260       108.4989 
 1609   0.0000       3.988273       108.5264 
 1610   0.0000       3.993001       108.6551 
 1611   0.0000       3.994267       108.6895 
 1612   0.0000       3.997752       108.7844 
 1613   0.0000       3.997973       108.7904 
 1614   0.0000       4.000160       108.8499 
 1615   0.0000       4.001533       108.8873 
 1616   0.0000       4.005045       108.9828 
 1617   0.0000       4.006028       109.0096 
 1618   0.0000       4.006663       109.0268 
 1619   0.0000       4.006923       109.0339 
 1620   0.0000       4.011725       109.1646 
 1621   0.0000       4.012480       109.1851 
 1622   0.0000       4.013713       109.2187 
 1623   0.0000       4.015872       109.2774 
 1624   0.0000       4.021648       109.4346 
 1625   0.0000       4.022450       109.4564 
 1626   0.0000       4.024401       109.5095 
 1627   0.0000       4.025628       109.5429 
 1628   0.0000       4.029485       109.6479 
 1629   0.0000       4.030777       109.6830 
 1630   0.0000       4.032493       109.7297 
 1631   0.0000       4.035007       109.7981 
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 1635   0.0000       4.043224       110.0217 
 1636   0.0000       4.045580       110.0858 
 1637   0.0000       4.047696       110.1434 
 1638   0.0000       4.050807       110.2281 
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 1643   0.0000       4.061428       110.5171 
 1644   0.0000       4.062696       110.5516 
 1645   0.0000       4.066639       110.6589 
 1646   0.0000       4.068059       110.6975 
 1647   0.0000       4.069094       110.7257 
 1648   0.0000       4.070326       110.7592 
 1649   0.0000       4.073130       110.8355 
 1650   0.0000       4.075440       110.8983 
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 1657   0.0000       4.090747       111.3149 
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 1666   0.0000       4.111623       111.8830 
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 1668   0.0000       4.117096       112.0319 
 1669   0.0000       4.119184       112.0887 
 1670   0.0000       4.122386       112.1758 
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 1677   0.0000       4.139532       112.6424 
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 1679   0.0000       4.143470       112.7496 
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 1683   0.0000       4.152273       112.9891 
 1684   0.0000       4.154226       113.0422 
 1685   0.0000       4.158264       113.1521 
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 1687   0.0000       4.163916       113.3059 
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 1689   0.0000       4.169329       113.4532 
 1690   0.0000       4.169524       113.4585 
 1691   0.0000       4.170971       113.4979 
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 1695   0.0000       4.182315       113.8066 
 1696   0.0000       4.185489       113.8929 
 1697   0.0000       4.185983       113.9064 
 1698   0.0000       4.188145       113.9652 
 1699   0.0000       4.191693       114.0618 
 1700   0.0000       4.193917       114.1223 
 1701   0.0000       4.195434       114.1636 
 1702   0.0000       4.199219       114.2666 
 1703   0.0000       4.200476       114.3008 
 1704   0.0000       4.204462       114.4092 
 1705   0.0000       4.209187       114.5378 
 1706   0.0000       4.212716       114.6338 
 1707   0.0000       4.213262       114.6487 
 1708   0.0000       4.216062       114.7249 
 1709   0.0000       4.218341       114.7869 
 1710   0.0000       4.221704       114.8784 
 1711   0.0000       4.225548       114.9830 
 1712   0.0000       4.228376       115.0600 
 1713   0.0000       4.230887       115.1283 
 1714   0.0000       4.231095       115.1340 
 1715   0.0000       4.235780       115.2614 
 1716   0.0000       4.237686       115.3133 
 1717   0.0000       4.239823       115.3715 
 1718   0.0000       4.242483       115.4438 
 1719   0.0000       4.246359       115.5493 
 1720   0.0000       4.249162       115.6256 
 1721   0.0000       4.253380       115.7403 
 1722   0.0000       4.260660       115.9384 
 1723   0.0000       4.261369       115.9577 
 1724   0.0000       4.263641       116.0196 
 1725   0.0000       4.267014       116.1114 
 1726   0.0000       4.269338       116.1746 
 1727   0.0000       4.276537       116.3705 
 1728   0.0000       4.278186       116.4154 
 1729   0.0000       4.284163       116.5780 
 1730   0.0000       4.286383       116.6384 
 1731   0.0000       4.287675       116.6736 
 1732   0.0000       4.290739       116.7569 
 1733   0.0000       4.293489       116.8318 
 1734   0.0000       4.297636       116.9446 
 1735   0.0000       4.299364       116.9916 
 1736   0.0000       4.302198       117.0688 
 1737   0.0000       4.306923       117.1973 
 1738   0.0000       4.308703       117.2458 
 1739   0.0000       4.315220       117.4231 
 1740   0.0000       4.318112       117.5018 
 1741   0.0000       4.324999       117.6892 
 1742   0.0000       4.327430       117.7553 
 1743   0.0000       4.331910       117.8773 
 1744   0.0000       4.334483       117.9473 
 1745   0.0000       4.339044       118.0714 
 1746   0.0000       4.340564       118.1128 
 1747   0.0000       4.349705       118.3615 
 1748   0.0000       4.352730       118.4438 
 1749   0.0000       4.357082       118.5622 
 1750   0.0000       4.360737       118.6617 
 1751   0.0000       4.362769       118.7170 
 1752   0.0000       4.370100       118.9165 
 1753   0.0000       4.370801       118.9355 
 1754   0.0000       4.373627       119.0124 
 1755   0.0000       4.376361       119.0868 
 1756   0.0000       4.384987       119.3216 
 1757   0.0000       4.387815       119.3985 
 1758   0.0000       4.390174       119.4627 
 1759   0.0000       4.396954       119.6472 
 1760   0.0000       4.401320       119.7660 
 1761   0.0000       4.402194       119.7898 
 1762   0.0000       4.406852       119.9165 
 1763   0.0000       4.415027       120.1390 
 1764   0.0000       4.418291       120.2278 
 1765   0.0000       4.421485       120.3147 
 1766   0.0000       4.423734       120.3759 
 1767   0.0000       4.428909       120.5168 
 1768   0.0000       4.430699       120.5655 
 1769   0.0000       4.435434       120.6943 
 1770   0.0000       4.442220       120.8790 
 1771   0.0000       4.446165       120.9863 
 1772   0.0000       4.449407       121.0745 
 1773   0.0000       4.451590       121.1339 
 1774   0.0000       4.455353       121.2363 
 1775   0.0000       4.456672       121.2722 
 1776   0.0000       4.460204       121.3683 
 1777   0.0000       4.468787       121.6019 
 1778   0.0000       4.471329       121.6711 
 1779   0.0000       4.479580       121.8956 
 1780   0.0000       4.483563       122.0040 
 1781   0.0000       4.489605       122.1684 
 1782   0.0000       4.495053       122.3166 
 1783   0.0000       4.499152       122.4281 
 1784   0.0000       4.504957       122.5861 
 1785   0.0000       4.505811       122.6094 
 1786   0.0000       4.510888       122.7475 
 1787   0.0000       4.518589       122.9570 
 1788   0.0000       4.524056       123.1058 
 1789   0.0000       4.526149       123.1628 
 1790   0.0000       4.533822       123.3716 
 1791   0.0000       4.542298       123.6022 
 1792   0.0000       4.546735       123.7229 
 1793   0.0000       4.555470       123.9606 
 1794   0.0000       4.565668       124.2381 
 1795   0.0000       4.572544       124.4253 
 1796   0.0000       4.581550       124.6703 
 1797   0.0000       4.582207       124.6882 
 1798   0.0000       4.588304       124.8541 
 1799   0.0000       4.597030       125.0916 
 1800   0.0000       4.600241       125.1789 
 1801   0.0000       4.605037       125.3094 
 1802   0.0000       4.609263       125.4244 
 1803   0.0000       4.612941       125.5245 
 1804   0.0000       4.617389       125.6455 
 1805   0.0000       4.622669       125.7892 
 1806   0.0000       4.628244       125.9409 
 1807   0.0000       4.636096       126.1546 
 1808   0.0000       4.638698       126.2254 
 1809   0.0000       4.641556       126.3032 
 1810   0.0000       4.654455       126.6542 
 1811   0.0000       4.655946       126.6947 
 1812   0.0000       4.665295       126.9491 
 1813   0.0000       4.668103       127.0255 
 1814   0.0000       4.672511       127.1455 
 1815   0.0000       4.677663       127.2857 
 1816   0.0000       4.679677       127.3405 
 1817   0.0000       4.681723       127.3962 
 1818   0.0000       4.683530       127.4453 
 1819   0.0000       4.694286       127.7380 
 1820   0.0000       4.695596       127.7737 
 1821   0.0000       4.697472       127.8247 
 1822   0.0000       4.698793       127.8607 
 1823   0.0000       4.702038       127.9489 
 1824   0.0000       4.702639       127.9653 
 1825   0.0000       4.707134       128.0876 
 1826   0.0000       4.713230       128.2535 
 1827   0.0000       4.714476       128.2874 
 1828   0.0000       4.715203       128.3072 
 1829   0.0000       4.717663       128.3741 
 1830   0.0000       4.721883       128.4890 
 1831   0.0000       4.724287       128.5544 
 1832   0.0000       4.731809       128.7591 
 1833   0.0000       4.732766       128.7851 
 1834   0.0000       4.736993       128.9001 
 1835   0.0000       4.739969       128.9811 
 1836   0.0000       4.740874       129.0057 
 1837   0.0000       4.742776       129.0575 
 1838   0.0000       4.747718       129.1920 
 1839   0.0000       4.750306       129.2624 
 1840   0.0000       4.754588       129.3789 
 1841   0.0000       4.757153       129.4487 
 1842   0.0000       4.760813       129.5483 
 1843   0.0000       4.765311       129.6707 
 1844   0.0000       4.766860       129.7128 
 1845   0.0000       4.770874       129.8221 
 1846   0.0000       4.771606       129.8420 
 1847   0.0000       4.774416       129.9185 
 1848   0.0000       4.776394       129.9723 
 1849   0.0000       4.782395       130.1356 
 1850   0.0000       4.785633       130.2237 
 1851   0.0000       4.787893       130.2852 
 1852   0.0000       4.789249       130.3221 
 1853   0.0000       4.791167       130.3743 
 1854   0.0000       4.797006       130.5332 
 1855   0.0000       4.799434       130.5992 
 1856   0.0000       4.800665       130.6327 
 1857   0.0000       4.804515       130.7375 
 1858   0.0000       4.809555       130.8746 
 1859   0.0000       4.811417       130.9253 
 1860   0.0000       4.812400       130.9520 
 1861   0.0000       4.816378       131.0603 
 1862   0.0000       4.817755       131.0978 
 1863   0.0000       4.822831       131.2359 
 1864   0.0000       4.824499       131.2813 
 1865   0.0000       4.826505       131.3359 
 1866   0.0000       4.828986       131.4034 
 1867   0.0000       4.833367       131.5226 
 1868   0.0000       4.837091       131.6239 
 1869   0.0000       4.838692       131.6675 
 1870   0.0000       4.841084       131.7326 
 1871   0.0000       4.844451       131.8242 
 1872   0.0000       4.847463       131.9062 
 1873   0.0000       4.850610       131.9918 
 1874   0.0000       4.851940       132.0280 
 1875   0.0000       4.853589       132.0729 
 1876   0.0000       4.858015       132.1933 
 1877   0.0000       4.860192       132.2526 
 1878   0.0000       4.862846       132.3248 
 1879   0.0000       4.866645       132.4281 
 1880   0.0000       4.869469       132.5050 
 1881   0.0000       4.877615       132.7267 
 1882   0.0000       4.884360       132.9102 
 1883   0.0000       4.885906       132.9523 
 1884   0.0000       4.887167       132.9866 
 1885   0.0000       4.888665       133.0273 
 1886   0.0000       4.891085       133.0932 
 1887   0.0000       4.892665       133.1362 
 1888   0.0000       4.897015       133.2545 
 1889   0.0000       4.898486       133.2946 
 1890   0.0000       4.901653       133.3807 
 1891   0.0000       4.906721       133.5187 
 1892   0.0000       4.907962       133.5524 
 1893   0.0000       4.911056       133.6366 
 1894   0.0000       4.915292       133.7519 
 1895   0.0000       4.920153       133.8842 
 1896   0.0000       4.922008       133.9346 
 1897   0.0000       4.924317       133.9975 
 1898   0.0000       4.925183       134.0210 
 1899   0.0000       4.929780       134.1461 
 1900   0.0000       4.931124       134.1827 
 1901   0.0000       4.935276       134.2957 
 1902   0.0000       4.938992       134.3968 
 1903   0.0000       4.943140       134.5097 
 1904   0.0000       4.948533       134.6564 
 1905   0.0000       4.952067       134.7526 
 1906   0.0000       4.954405       134.8162 
 1907   0.0000       4.958612       134.9307 
 1908   0.0000       4.959498       134.9548 
 1909   0.0000       4.962064       135.0246 
 1910   0.0000       4.965084       135.1068 
 1911   0.0000       4.966688       135.1505 
 1912   0.0000       4.971173       135.2725 
 1913   0.0000       4.973846       135.3452 
 1914   0.0000       4.980259       135.5197 
 1915   0.0000       4.980878       135.5366 
 1916   0.0000       4.984303       135.6298 
 1917   0.0000       4.987418       135.7145 
 1918   0.0000       4.994062       135.8953 
 1919   0.0000       4.996628       135.9652 
 1920   0.0000       4.999267       136.0370 
 1921   0.0000       5.001978       136.1107 
 1922   0.0000       5.004137       136.1695 
 1923   0.0000       5.010315       136.3376 
 1924   0.0000       5.014122       136.4412 
 1925   0.0000       5.017773       136.5406 
 1926   0.0000       5.022263       136.6627 
 1927   0.0000       5.031529       136.9149 
 1928   0.0000       5.031752       136.9209 
 1929   0.0000       5.035620       137.0262 
 1930   0.0000       5.041064       137.1743 
 1931   0.0000       5.045737       137.3015 
 1932   0.0000       5.047880       137.3598 
 1933   0.0000       5.054269       137.5336 
 1934   0.0000       5.057465       137.6206 
 1935   0.0000       5.066064       137.8546 
 1936   0.0000       5.067718       137.8996 
 1937   0.0000       5.070788       137.9832 
 1938   0.0000       5.074395       138.0813 
 1939   0.0000       5.076405       138.1360 
 1940   0.0000       5.080843       138.2568 
 1941   0.0000       5.090577       138.5216 
 1942   0.0000       5.092756       138.5809 
 1943   0.0000       5.095098       138.6447 
 1944   0.0000       5.097051       138.6978 
 1945   0.0000       5.112792       139.1261 
 1946   0.0000       5.114497       139.1725 
 1947   0.0000       5.119096       139.2977 
 1948   0.0000       5.125332       139.4674 
 1949   0.0000       5.126305       139.4939 
 1950   0.0000       5.133333       139.6851 
 1951   0.0000       5.136122       139.7610 
 1952   0.0000       5.140306       139.8748 
 1953   0.0000       5.141852       139.9169 
 1954   0.0000       5.148581       140.1000 
 1955   0.0000       5.149040       140.1125 
 1956   0.0000       5.157412       140.3403 
 1957   0.0000       5.162687       140.4839 
 1958   0.0000       5.163773       140.5134 
 1959   0.0000       5.170084       140.6851 
 1960   0.0000       5.175681       140.8374 
 1961   0.0000       5.181469       140.9949 
 1962   0.0000       5.185172       141.0957 
 1963   0.0000       5.195480       141.3762 
 1964   0.0000       5.197623       141.4345 
 1965   0.0000       5.206244       141.6691 
 1966   0.0000       5.214054       141.8816 
 1967   0.0000       5.223494       142.1385 
 1968   0.0000       5.238516       142.5473 
 1969   0.0000       5.241952       142.6408 
 1970   0.0000       5.246543       142.7657 
 1971   0.0000       5.251648       142.9046 
 1972   0.0000       5.259579       143.1204 
 1973   0.0000       5.260108       143.1348 
 1974   0.0000       5.264386       143.2512 
 1975   0.0000       5.269670       143.3950 
 1976   0.0000       5.273767       143.5065 
 1977   0.0000       5.282624       143.7475 
 1978   0.0000       5.285748       143.8325 
 1979   0.0000       5.294996       144.0842 
 1980   0.0000       5.301944       144.2732 
 1981   0.0000       5.303349       144.3115 
 1982   0.0000       5.307548       144.4257 
 1983   0.0000       5.314287       144.6091 
 1984   0.0000       5.323765       144.8670 
 1985   0.0000       5.330528       145.0510 
 1986   0.0000       5.338323       145.2632 
 1987   0.0000       5.344484       145.4308 
 1988   0.0000       5.345936       145.4703 
 1989   0.0000       5.366980       146.0430 
 1990   0.0000       5.369986       146.1248 
 1991   0.0000       5.376466       146.3011 
 1992   0.0000       5.386724       146.5802 
 1993   0.0000       5.391698       146.7156 
 1994   0.0000       5.397553       146.8749 
 1995   0.0000       5.406920       147.1298 
 1996   0.0000       5.415362       147.3595 
 1997   0.0000       5.424497       147.6081 
 1998   0.0000       5.427199       147.6816 
 1999   0.0000       5.429168       147.7352 
 2000   0.0000       5.435644       147.9114 
 2001   0.0000       5.451504       148.3430 
 2002   0.0000       5.463712       148.6752 
 2003   0.0000       5.475974       149.0088 
 2004   0.0000       5.481563       149.1609 
 2005   0.0000       5.487612       149.3255 
 2006   0.0000       5.504519       149.7856 
 2007   0.0000       5.511337       149.9711 
 2008   0.0000       5.516194       150.1033 
 2009   0.0000       5.530713       150.4984 
 2010   0.0000       5.544231       150.8662 
 2011   0.0000       5.552332       151.0866 
 2012   0.0000       5.559574       151.2837 
 2013   0.0000       5.563480       151.3900 
 2014   0.0000       5.570993       151.5944 
 2015   0.0000       5.572395       151.6326 
 2016   0.0000       5.579841       151.8352 
 2017   0.0000       5.591406       152.1499 
 2018   0.0000       5.602593       152.4543 
 2019   0.0000       5.619068       152.9026 
 2020   0.0000       5.624186       153.0419 
 2021   0.0000       5.642903       153.5512 
 2022   0.0000       5.651542       153.7863 
 2023   0.0000       5.655742       153.9006 
 2024   0.0000       5.662189       154.0760 
 2025   0.0000       5.690704       154.8519 
 2026   0.0000       5.704410       155.2249 
 2027   0.0000       5.711347       155.4136 
 2028   0.0000       5.721667       155.6945 
 2029   0.0000       5.725355       155.7948 
 2030   0.0000       5.728320       155.8755 
 2031   0.0000       5.736533       156.0990 
 2032   0.0000       5.752177       156.5247 
 2033   0.0000       5.767216       156.9339 
 2034   0.0000       5.780439       157.2937 
 2035   0.0000       5.790345       157.5633 
 2036   0.0000       5.795871       157.7137 
 2037   0.0000       5.798721       157.7912 
 2038   0.0000       5.804084       157.9372 
 2039   0.0000       5.812301       158.1607 
 2040   0.0000       5.816666       158.2795 
 2041   0.0000       5.826438       158.5454 
 2042   0.0000       5.828551       158.6029 
 2043   0.0000       5.845983       159.0773 
 2044   0.0000       5.876032       159.8949 
 2045   0.0000       5.881349       160.0397 
 2046   0.0000       5.886061       160.1679 
 2047   0.0000       5.907766       160.7585 
 2048   0.0000       5.912127       160.8771 
 2049   0.0000       5.915855       160.9786 
 2050   0.0000       5.928039       161.3101 
 2051   0.0000       5.934838       161.4952 
 2052   0.0000       5.955323       162.0526 
 2053   0.0000       5.969924       162.4499 
 2054   0.0000       5.970864       162.4755 
 2055   0.0000       5.974157       162.5651 
 2056   0.0000       5.985642       162.8776 
 2057   0.0000       5.991146       163.0274 
 2058   0.0000       5.994109       163.1080 
 2059   0.0000       6.000693       163.2872 
 2060   0.0000       6.006204       163.4371 
 2061   0.0000       6.009170       163.5178 
 2062   0.0000       6.018575       163.7737 
 2063   0.0000       6.020870       163.8362 
 2064   0.0000       6.026559       163.9910 
 2065   0.0000       6.031026       164.1126 
 2066   0.0000       6.035674       164.2390 
 2067   0.0000       6.039037       164.3306 
 2068   0.0000       6.043992       164.4654 
 2069   0.0000       6.045833       164.5155 
 2070   0.0000       6.048650       164.5921 
 2071   0.0000       6.050308       164.6373 
 2072   0.0000       6.053092       164.7130 
 2073   0.0000       6.055583       164.7808 
 2074   0.0000       6.061949       164.9540 
 2075   0.0000       6.065579       165.0528 
 2076   0.0000       6.071794       165.2219 
 2077   0.0000       6.074039       165.2830 
 2078   0.0000       6.079750       165.4384 
 2079   0.0000       6.082716       165.5191 
 2080   0.0000       6.086501       165.6221 
 2081   0.0000       6.091573       165.7601 
 2082   0.0000       6.092950       165.7976 
 2083   0.0000       6.098009       165.9353 
 2084   0.0000       6.100426       166.0010 
 2085   0.0000       6.103212       166.0768 
 2086   0.0000       6.108395       166.2179 
 2087   0.0000       6.113548       166.3581 
 2088   0.0000       6.116251       166.4316 
 2089   0.0000       6.125315       166.6783 
 2090   0.0000       6.134204       166.9202 
 2091   0.0000       6.136765       166.9899 
 2092   0.0000       6.141525       167.1194 
 2093   0.0000       6.149256       167.3298 
 2094   0.0000       6.160239       167.6286 
 2095   0.0000       6.161511       167.6632 
 2096   0.0000       6.164602       167.7474 
 2097   0.0000       6.172117       167.9518 
 2098   0.0000       6.174439       168.0150 
 2099   0.0000       6.181399       168.2044 
 2100   0.0000       6.190135       168.4421 
 2101   0.0000       6.199773       168.7044 
 2102   0.0000       6.200310       168.7190 
 2103   0.0000       6.209334       168.9646 
 2104   0.0000       6.214190       169.0967 
 2105   0.0000       6.217662       169.1912 
 2106   0.0000       6.228080       169.4747 
 2107   0.0000       6.231812       169.5762 
 2108   0.0000       6.236949       169.7160 
 2109   0.0000       6.247259       169.9966 
 2110   0.0000       6.251176       170.1031 
 2111   0.0000       6.252061       170.1272 
 2112   0.0000       6.260035       170.3442 
 2113   0.0000       6.270981       170.6421 
 2114   0.0000       6.273653       170.7148 
 2115   0.0000       6.275841       170.7743 
 2116   0.0000       6.280119       170.8907 
 2117   0.0000       6.288069       171.1070 
 2118   0.0000       6.294367       171.2784 
 2119   0.0000       6.300770       171.4527 
 2120   0.0000       6.307080       171.6244 
 2121   0.0000       6.310244       171.7105 
 2122   0.0000       6.318843       171.9445 
 2123   0.0000       6.322520       172.0445 
 2124   0.0000       6.328499       172.2072 
 2125   0.0000       6.339752       172.5134 
 2126   0.0000       6.344005       172.6292 
 2127   0.0000       6.360985       173.0912 
 2128   0.0000       6.368233       173.2884 
 2129   0.0000       6.385182       173.7496 
 2130   0.0000       6.392790       173.9567 
 2131   0.0000       6.399211       174.1314 
 2132   0.0000       6.401754       174.2006 
 2133   0.0000       6.405483       174.3021 
 2134   0.0000       6.408133       174.3742 
 2135   0.0000       6.436169       175.1371 
 2136   0.0000       6.438362       175.1967 
 2137   0.0000       6.444551       175.3652 
 2138   0.0000       6.453004       175.5952 
 2139   0.0000       6.455574       175.6651 
 2140   0.0000       6.457505       175.7177 
 2141   0.0000       6.460016       175.7860 
 2142   0.0000       6.464374       175.9046 
 2143   0.0000       6.466233       175.9551 
 2144   0.0000       6.471442       176.0969 
 2145   0.0000       6.482060       176.3858 
 2146   0.0000       6.486388       176.5036 
 2147   0.0000       6.492457       176.6687 
 2148   0.0000       6.503282       176.9633 
 2149   0.0000       6.508753       177.1122 
 2150   0.0000       6.512192       177.2057 
 2151   0.0000       6.517178       177.3414 
 2152   0.0000       6.523947       177.5256 
 2153   0.0000       6.524809       177.5491 
 2154   0.0000       6.528431       177.6476 
 2155   0.0000       6.530865       177.7139 
 2156   0.0000       6.537666       177.8989 
 2157   0.0000       6.548754       178.2007 
 2158   0.0000       6.551110       178.2648 
 2159   0.0000       6.552432       178.3008 
 2160   0.0000       6.556008       178.3981 
 2161   0.0000       6.561060       178.5355 
 2162   0.0000       6.563829       178.6109 
 2163   0.0000       6.569061       178.7532 
 2164   0.0000       6.571172       178.8107 
 2165   0.0000       6.578786       179.0179 
 2166   0.0000       6.582403       179.1163 
 2167   0.0000       6.583415       179.1438 
 2168   0.0000       6.584606       179.1762 
 2169   0.0000       6.588017       179.2690 
 2170   0.0000       6.590171       179.3277 
 2171   0.0000       6.592764       179.3982 
 2172   0.0000       6.596937       179.5118 
 2173   0.0000       6.598921       179.5658 
 2174   0.0000       6.603040       179.6779 
 2175   0.0000       6.604507       179.7178 
 2176   0.0000       6.607461       179.7981 
 2177   0.0000       6.609598       179.8563 
 2178   0.0000       6.611595       179.9106 
 2179   0.0000       6.613900       179.9734 
 2180   0.0000       6.615262       180.0104 
 2181   0.0000       6.620656       180.1572 
 2182   0.0000       6.621039       180.1676 
 2183   0.0000       6.624243       180.2548 
 2184   0.0000       6.626659       180.3206 
 2185   0.0000       6.628475       180.3700 
 2186   0.0000       6.630593       180.4276 
 2187   0.0000       6.633148       180.4971 
 2188   0.0000       6.634425       180.5319 
 2189   0.0000       6.636847       180.5978 
 2190   0.0000       6.639647       180.6740 
 2191   0.0000       6.640307       180.6919 
 2192   0.0000       6.641964       180.7370 
 2193   0.0000       6.642970       180.7644 
 2194   0.0000       6.647104       180.8769 
 2195   0.0000       6.649169       180.9331 
 2196   0.0000       6.651660       181.0009 
 2197   0.0000       6.652347       181.0196 
 2198   0.0000       6.656395       181.1297 
 2199   0.0000       6.657623       181.1631 
 2200   0.0000       6.660031       181.2287 
 2201   0.0000       6.663711       181.3288 
 2202   0.0000       6.665708       181.3831 
 2203   0.0000       6.668254       181.4524 
 2204   0.0000       6.668823       181.4679 
 2205   0.0000       6.672558       181.5695 
 2206   0.0000       6.678227       181.7238 
 2207   0.0000       6.679396       181.7556 
 2208   0.0000       6.681014       181.7996 
 2209   0.0000       6.682928       181.8517 
 2210   0.0000       6.687449       181.9748 
 2211   0.0000       6.687983       181.9893 
 2212   0.0000       6.690057       182.0457 
 2213   0.0000       6.691282       182.0790 
 2214   0.0000       6.695956       182.2062 
 2215   0.0000       6.697906       182.2593 
 2216   0.0000       6.700188       182.3214 
 2217   0.0000       6.700487       182.3295 
 2218   0.0000       6.703001       182.3979 
 2219   0.0000       6.705299       182.4605 
 2220   0.0000       6.707186       182.5118 
 2221   0.0000       6.708140       182.5378 
 2222   0.0000       6.710264       182.5956 
 2223   0.0000       6.713026       182.6707 
 2224   0.0000       6.714382       182.7076 
 2225   0.0000       6.715264       182.7316 
 2226   0.0000       6.717090       182.7813 
 2227   0.0000       6.718334       182.8152 
 2228   0.0000       6.721803       182.9096 
 2229   0.0000       6.724360       182.9791 
 2230   0.0000       6.726704       183.0429 
 2231   0.0000       6.730005       183.1328 
 2232   0.0000       6.732965       183.2133 
 2233   0.0000       6.734483       183.2546 
 2234   0.0000       6.736355       183.3055 
 2235   0.0000       6.737937       183.3486 
 2236   0.0000       6.743269       183.4937 
 2237   0.0000       6.745021       183.5413 
 2238   0.0000       6.748693       183.6413 
 2239   0.0000       6.749430       183.6613 
 2240   0.0000       6.753817       183.7807 
 2241   0.0000       6.755608       183.8294 
 2242   0.0000       6.758413       183.9058 
 2243   0.0000       6.761400       183.9870 
 2244   0.0000       6.762975       184.0299 
 2245   0.0000       6.765752       184.1055 
 2246   0.0000       6.768052       184.1681 
 2247   0.0000       6.770405       184.2321 
 2248   0.0000       6.773156       184.3070 
 2249   0.0000       6.776965       184.4106 
 2250   0.0000       6.780282       184.5008 
 2251   0.0000       6.783060       184.5764 
 2252   0.0000       6.784770       184.6230 
 2253   0.0000       6.787159       184.6880 
 2254   0.0000       6.789006       184.7383 
 2255   0.0000       6.789650       184.7558 
 2256   0.0000       6.792079       184.8219 
 2257   0.0000       6.796025       184.9292 
 2258   0.0000       6.798457       184.9954 
 2259   0.0000       6.801226       185.0708 
 2260   0.0000       6.802937       185.1173 
 2261   0.0000       6.808183       185.2601 
 2262   0.0000       6.809773       185.3033 
 2263   0.0000       6.811178       185.3416 
 2264   0.0000       6.815127       185.4490 
 2265   0.0000       6.820429       185.5933 
 2266   0.0000       6.822010       185.6363 
 2267   0.0000       6.824302       185.6987 
 2268   0.0000       6.826539       185.7596 
 2269   0.0000       6.830368       185.8638 
 2270   0.0000       6.830795       185.8754 
 2271   0.0000       6.832364       185.9181 
 2272   0.0000       6.840029       186.1266 
 2273   0.0000       6.841914       186.1779 
 2274   0.0000       6.843480       186.2206 
 2275   0.0000       6.844793       186.2563 
 2276   0.0000       6.847876       186.3402 
 2277   0.0000       6.849397       186.3816 
 2278   0.0000       6.851364       186.4351 
 2279   0.0000       6.855560       186.5493 
 2280   0.0000       6.857557       186.6036 
 2281   0.0000       6.858446       186.6278 
 2282   0.0000       6.860352       186.6797 
 2283   0.0000       6.864093       186.7815 
 2284   0.0000       6.865685       186.8248 
 2285   0.0000       6.872530       187.0111 
 2286   0.0000       6.873123       187.0272 
 2287   0.0000       6.875527       187.0926 
 2288   0.0000       6.876775       187.1266 
 2289   0.0000       6.879342       187.1964 
 2290   0.0000       6.881356       187.2512 
 2291   0.0000       6.886560       187.3928 
 2292   0.0000       6.887280       187.4124 
 2293   0.0000       6.892839       187.5637 
 2294   0.0000       6.894696       187.6142 
 2295   0.0000       6.898056       187.7057 
 2296   0.0000       6.899120       187.7346 
 2297   0.0000       6.900961       187.7847 
 2298   0.0000       6.905621       187.9115 
 2299   0.0000       6.907793       187.9706 
 2300   0.0000       6.908781       187.9975 
 2301   0.0000       6.909792       188.0250 
 2302   0.0000       6.913807       188.1342 
 2303   0.0000       6.920092       188.3053 
 2304   0.0000       6.925874       188.4626 
 2305   0.0000       6.927955       188.5192 
 2306   0.0000       6.930690       188.5937 
 2307   0.0000       6.933062       188.6582 
 2308   0.0000       6.935121       188.7142 
 2309   0.0000       6.942469       188.9142 
 2310   0.0000       6.947041       189.0386 
 2311   0.0000       6.950030       189.1199 
 2312   0.0000       6.953234       189.2071 
 2313   0.0000       6.955110       189.2582 
 2314   0.0000       6.959823       189.3864 
 2315   0.0000       6.964314       189.5086 
 2316   0.0000       6.969479       189.6492 
 2317   0.0000       6.972486       189.7310 
 2318   0.0000       6.976141       189.8304 
 2319   0.0000       6.979365       189.9182 
 2320   0.0000       6.986349       190.1082 
 2321   0.0000       6.992802       190.2838 
 2322   0.0000       6.996630       190.3880 
 2323   0.0000       7.001246       190.5136 
 2324   0.0000       7.003392       190.5720 
 2325   0.0000       7.007445       190.6823 
 2326   0.0000       7.007748       190.6905 
 2327   0.0000       7.016656       190.9329 
 2328   0.0000       7.019312       191.0052 
 2329   0.0000       7.024737       191.1528 
 2330   0.0000       7.030749       191.3164 
 2331   0.0000       7.035016       191.4325 
 2332   0.0000       7.037114       191.4896 
 2333   0.0000       7.046742       191.7516 
 2334   0.0000       7.057384       192.0412 
 2335   0.0000       7.068697       192.3490 
 2336   0.0000       7.076885       192.5718 
 2337   0.0000       7.080460       192.6691 
 2338   0.0000       7.086754       192.8404 
 2339   0.0000       7.093807       193.0323 
 2340   0.0000       7.098058       193.1480 
 2341   0.0000       7.107760       193.4120 
 2342   0.0000       7.126225       193.9145 
 2343   0.0000       7.128078       193.9649 
 2344   0.0000       7.135581       194.1690 
 2345   0.0000       7.145989       194.4522 
 2346   0.0000       7.146610       194.4692 
 2347   0.0000       7.157643       194.7694 
 2348   0.0000       7.165385       194.9800 
 2349   0.0000       7.177412       195.3073 
 2350   0.0000       7.178377       195.3336 
 2351   0.0000       7.180485       195.3909 
 2352   0.0000       7.193295       195.7395 
 2353   0.0000       7.203107       196.0065 
 2354   0.0000       7.216712       196.3767 
 2355   0.0000       7.217555       196.3996 
 2356   0.0000       7.225726       196.6220 
 2357   0.0000       7.236016       196.9020 
 2358   0.0000       7.253402       197.3751 
 2359   0.0000       7.256973       197.4723 
 2360   0.0000       7.261803       197.6037 
 2361   0.0000       7.263353       197.6459 
 2362   0.0000       7.266229       197.7241 
 2363   0.0000       7.277625       198.0342 
 2364   0.0000       7.282728       198.1731 
 2365   0.0000       7.289719       198.3633 
 2366   0.0000       7.294198       198.4852 
 2367   0.0000       7.297377       198.5717 
 2368   0.0000       7.307773       198.8546 
 2369   0.0000       7.310691       198.9340 
 2370   0.0000       7.319349       199.1696 
 2371   0.0000       7.322859       199.2651 
 2372   0.0000       7.332587       199.5298 
 2373   0.0000       7.338592       199.6932 
 2374   0.0000       7.345898       199.8920 
 2375   0.0000       7.351274       200.0383 
 2376   0.0000       7.354073       200.1145 
 2377   0.0000       7.361811       200.3251 
 2378   0.0000       7.363025       200.3581 
 2379   0.0000       7.371642       200.5926 
 2380   0.0000       7.379173       200.7975 
 2381   0.0000       7.382019       200.8750 
 2382   0.0000       7.384968       200.9552 
 2383   0.0000       7.389461       201.0775 
 2384   0.0000       7.392183       201.1515 
 2385   0.0000       7.399304       201.3453 
 2386   0.0000       7.403312       201.4544 
 2387   0.0000       7.408545       201.5968 
 2388   0.0000       7.409435       201.6210 
 2389   0.0000       7.417891       201.8511 
 2390   0.0000       7.424937       202.0428 
 2391   0.0000       7.429112       202.1564 
 2392   0.0000       7.433441       202.2742 
 2393   0.0000       7.434199       202.2948 
 2394   0.0000       7.440459       202.4652 
 2395   0.0000       7.442974       202.5336 
 2396   0.0000       7.449663       202.7156 
 2397   0.0000       7.452373       202.7894 
 2398   0.0000       7.462508       203.0652 
 2399   0.0000       7.468031       203.2154 
 2400   0.0000       7.470714       203.2885 
 2401   0.0000       7.475538       203.4197 
 2402   0.0000       7.476947       203.4581 
 2403   0.0000       7.481952       203.5943 
 2404   0.0000       7.487377       203.7419 
 2405   0.0000       7.496431       203.9883 
 2406   0.0000       7.506942       204.2743 
 2407   0.0000       7.518405       204.5862 
 2408   0.0000       7.520740       204.6497 
 2409   0.0000       7.529129       204.8780 
 2410   0.0000       7.551364       205.4831 
 2411   0.0000       7.565166       205.8586 
 2412   0.0000       7.568854       205.9590 
 2413   0.0000       7.579215       206.2409 
 2414   0.0000       7.581901       206.3140 
 2415   0.0000       7.600546       206.8214 
 2416   0.0000       7.603124       206.8915 
 2417   0.0000       7.618662       207.3143 
 2418   0.0000       7.625453       207.4991 
 2419   0.0000       7.653524       208.2630 
 2420   0.0000       7.654633       208.2931 
 2421   0.0000       7.688878       209.2250 
 2422   0.0000       7.725316       210.2165 
 2423   0.0000       7.793572       212.0739 
 2424   0.0000       7.925159       215.6545 
 2425   0.0000       8.056346       219.2243 
 2426   0.0000       8.059544       219.3113 
 2427   0.0000       8.069687       219.5873 
 2428   0.0000       8.082859       219.9458 
 2429   0.0000       8.119951       220.9551 
 2430   0.0000       8.129928       221.2266 
 2431   0.0000       8.132718       221.3025 
 2432   0.0000       8.148540       221.7331 
 2433   0.0000       8.150322       221.7815 
 2434   0.0000       8.163118       222.1297 
 2435   0.0000       8.168206       222.2682 
 2436   0.0000       8.178086       222.5370 
 2437   0.0000       8.189175       222.8388 
 2438   0.0000       8.193390       222.9535 
 2439   0.0000       8.201094       223.1631 
 2440   0.0000       8.205528       223.2838 
 2441   0.0000       8.217020       223.5965 
 2442   0.0000       8.228328       223.9042 
 2443   0.0000       8.229593       223.9386 
 2444   0.0000       8.243642       224.3209 
 2445   0.0000       8.259598       224.7551 
 2446   0.0000       8.309627       226.1164 
 2447   0.0000       8.321493       226.4393 
 2448   0.0000       8.328460       226.6289 
 2449   0.0000       8.388774       228.2702 
 2450   0.0000       8.400527       228.5900 
 2451   0.0000       8.403722       228.6769 
 2452   0.0000       8.449384       229.9194 
 2453   0.0000       8.501039       231.3250 
 2454   0.0000      12.603470       342.9579 
 2455   0.0000      13.007210       353.9442 
 2456   0.0000      13.160794       358.1234 
 2457   0.0000      13.219135       359.7109 
 2458   0.0000      13.316064       362.3485 
 2459   0.0000      13.357797       363.4841 
 2460   0.0000      13.393767       364.4629 
 2461   0.0000      13.452321       366.0563 
 2462   0.0000      13.489673       367.0727 
 2463   0.0000      13.506607       367.5335 
 2464   0.0000      13.563893       369.0923 
 2465   0.0000      13.573136       369.3438 
 2466   0.0000      13.632066       370.9474 
 2467   0.0000      13.720990       373.3671 
 2468   0.0000      13.800239       375.5236 
 2469   0.0000      13.900642       378.2557 
 2470   0.0000      13.973276       380.2322 
 2471   0.0000      14.065764       382.7489 
 2472   0.0000      14.081643       383.1810 
 2473   0.0000      14.102677       383.7533 
 2474   0.0000      14.135972       384.6594 
 2475   0.0000      14.213409       386.7665 
 2476   0.0000      14.396722       391.7547 
 2477   0.0000      14.516311       395.0089 
 2478   0.0000      14.615482       397.7075 
 2479   0.0000      14.745567       401.2473 
 2480   0.0000      14.806416       402.9031 
 2481   0.0000      14.987169       407.8216 
 2482   0.0000      15.028662       408.9507 
 2483   0.0000      15.451932       420.4684 
 2484   0.0000      15.967103       434.4870 
 2485   0.0000      16.031629       436.2428 
 2486   0.0000      16.165721       439.8916 
 2487   0.0000      16.807368       457.3517 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.308974
   1 H :    0.209889
   2 H :    0.221585
   3 C :   -0.133517
   4 H :    0.181529
   5 H :    0.165258
   6 C :   -0.424410
   7 H :    0.277656
   8 H :    0.136952
   9 C :   -0.219054
  10 H :    0.203681
  11 H :    0.174557
  12 O :   -0.473404
  13 H :    0.238259
  14 O :   -0.401831
  15 H :    0.163514
  16 O :   -0.609424
  17 H :    0.294203
  18 H :    0.298586
  19 O :   -0.574178
  20 H :    0.218352
  21 H :    0.327366
  22 O :   -0.586469
  23 H :    0.264443
  24 H :    0.281185
  25 O :   -0.637678
  26 H :    0.272031
  27 H :    0.315348
  28 O :   -0.577501
  29 H :    0.251351
  30 H :    0.315066
  31 O :   -0.500242
  32 H :    0.263705
  33 H :    0.265363
  34 O :   -0.627327
  35 H :    0.257749
  36 H :    0.358235
  37 O :   -0.645532
  38 H :    0.311238
  39 H :    0.328578
  40 O :   -0.532897
  41 H :    0.283501
  42 H :    0.246081
  43 O :   -0.514776
  44 H :    0.257162
  45 H :    0.261428
  46 O :   -0.584245
  47 H :    0.286258
  48 H :    0.286217
  49 O :   -0.554259
  50 H :    0.289991
  51 H :    0.290378
  52 O :   -0.606830
  53 H :    0.282015
  54 H :    0.292561
  55 O :   -0.402026
  56 H :    0.229415
  57 H :    0.228739
  58 O :   -0.571310
  59 H :    0.285374
  60 H :    0.242003
  61 O :   -0.599988
  62 H :    0.333165
  63 H :    0.242845
  64 O :   -0.593638
  65 H :    0.269642
  66 H :    0.270238
  67 O :   -0.519937
  68 H :    0.302019
  69 H :    0.254133
  70 O :   -0.558810
  71 H :    0.270343
  72 H :    0.278304
  73 O :   -0.614855
  74 H :    0.344357
  75 H :    0.310933
  76 O :   -0.595342
  77 H :    0.248648
  78 H :    0.324356
  79 O :   -0.562806
  80 H :    0.307937
  81 H :    0.303121
  82 O :   -0.491839
  83 H :    0.254079
  84 H :    0.277438
  85 O :   -0.623094
  86 H :    0.348138
  87 H :    0.285363
  88 O :   -0.664120
  89 H :    0.349746
  90 H :    0.289797
  91 O :   -0.580161
  92 H :    0.294577
  93 H :    0.345879
  94 O :   -0.514000
  95 H :    0.257242
  96 H :    0.260887
  97 O :   -0.606304
  98 H :    0.322545
  99 H :    0.308249
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.634645
   1 H :    0.158659
   2 H :    0.148863
   3 C :   -0.382900
   4 H :    0.192264
   5 H :    0.169333
   6 C :   -0.391381
   7 H :    0.163841
   8 H :    0.182385
   9 C :   -0.640502
  10 H :    0.166809
  11 H :    0.156306
  12 O :    0.350715
  13 H :   -0.066389
  14 O :    0.280531
  15 H :   -0.032173
  16 O :    0.185944
  17 H :   -0.157461
  18 H :   -0.044716
  19 O :    0.279488
  20 H :   -0.129811
  21 H :   -0.124890
  22 O :    0.269533
  23 H :   -0.170609
  24 H :   -0.077638
  25 O :    0.198186
  26 H :   -0.127437
  27 H :   -0.122849
  28 O :    0.205709
  29 H :   -0.115886
  30 H :   -0.121972
  31 O :    0.297772
  32 H :   -0.115145
  33 H :   -0.090212
  34 O :    0.224321
  35 H :   -0.166239
  36 H :    0.028642
  37 O :    0.203297
  38 H :   -0.135666
  39 H :   -0.055147
  40 O :    0.194273
  41 H :   -0.088313
  42 H :   -0.150594
  43 O :    0.222263
  44 H :   -0.110649
  45 H :   -0.054794
  46 O :    0.157378
  47 H :   -0.053230
  48 H :   -0.177228
  49 O :    0.256755
  50 H :   -0.133288
  51 H :   -0.104778
  52 O :    0.198675
  53 H :   -0.175994
  54 H :   -0.110048
  55 O :    0.299047
  56 H :   -0.114727
  57 H :   -0.089518
  58 O :    0.202184
  59 H :   -0.221371
  60 H :   -0.198412
  61 O :    0.236586
  62 H :   -0.075091
  63 H :   -0.186431
  64 O :    0.212668
  65 H :   -0.113380
  66 H :   -0.181728
  67 O :    0.252837
  68 H :   -0.078676
  69 H :   -0.100488
  70 O :    0.196713
  71 H :   -0.091329
  72 H :   -0.196601
  73 O :    0.200088
  74 H :    0.016517
  75 H :   -0.118652
  76 O :    0.152887
  77 H :   -0.166662
  78 H :   -0.068696
  79 O :    0.239164
  80 H :   -0.011461
  81 H :   -0.096194
  82 O :    0.339155
  83 H :   -0.102287
  84 H :   -0.168504
  85 O :    0.218860
  86 H :   -0.082202
  87 H :   -0.054453
  88 O :    0.068209
  89 H :   -0.072802
  90 H :   -0.076313
  91 O :    0.243998
  92 H :   -0.080497
  93 H :   -0.005893
  94 O :    0.224368
  95 H :   -0.137195
  96 H :   -0.086856
  97 O :    0.229159
  98 H :   -0.080357
  99 H :   -0.105022
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
 628 Q :    0.664500
 629 Q :    0.664500
 630 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.583554  s :     2.583554
      pz      :     0.929000  p :     2.534549
      px      :     0.710658
      py      :     0.894890
      dz2     :     0.195259  d :     1.042011
      dxz     :     0.246073
      dyz     :     0.188221
      dx2y2   :     0.206988
      dxy     :     0.205470
      f0      :     0.083261  f :     0.474532
      f+1     :     0.062636
      f-1     :     0.044900
      f+2     :     0.097855
      f-2     :     0.030391
      f+3     :     0.063857
      f-3     :     0.091632
  1 H s       :     0.665511  s :     0.665511
      pz      :     0.060358  p :     0.148132
      px      :     0.031802
      py      :     0.055971
      dz2     :     0.008025  d :     0.027698
      dxz     :     0.003491
      dyz     :     0.008176
      dx2y2   :     0.004642
      dxy     :     0.003364
  2 H s       :     0.671349  s :     0.671349
      pz      :     0.045062  p :     0.151203
      px      :     0.038997
      py      :     0.067145
      dz2     :     0.003453  d :     0.028584
      dxz     :     0.002024
      dyz     :     0.008515
      dx2y2   :     0.007026
      dxy     :     0.007566
  3 C s       :     2.579544  s :     2.579544
      pz      :     0.890608  p :     2.601314
      px      :     0.850048
      py      :     0.860658
      dz2     :     0.183128  d :     0.853313
      dxz     :     0.115138
      dyz     :     0.255351
      dx2y2   :     0.195466
      dxy     :     0.104229
      f0      :     0.056047  f :     0.348729
      f+1     :     0.035662
      f-1     :     0.077414
      f+2     :     0.060500
      f-2     :     0.038930
      f+3     :     0.029694
      f-3     :     0.050483
  4 H s       :     0.641075  s :     0.641075
      pz      :     0.040338  p :     0.140851
      px      :     0.068357
      py      :     0.032156
      dz2     :     0.002885  d :     0.025810
      dxz     :     0.008358
      dyz     :     0.001135
      dx2y2   :     0.007185
      dxy     :     0.006245
  5 H s       :     0.656377  s :     0.656377
      pz      :     0.051481  p :     0.147216
      px      :     0.039054
      py      :     0.056681
      dz2     :     0.006038  d :     0.027075
      dxz     :     0.003486
      dyz     :     0.007706
      dx2y2   :     0.005069
      dxy     :     0.004776
  6 C s       :     2.575682  s :     2.575682
      pz      :     0.842077  p :     2.622223
      px      :     0.873479
      py      :     0.906667
      dz2     :     0.209521  d :     0.853042
      dxz     :     0.068366
      dyz     :     0.195198
      dx2y2   :     0.238116
      dxy     :     0.141840
      f0      :     0.032922  f :     0.340434
      f+1     :     0.015183
      f-1     :     0.077634
      f+2     :     0.051902
      f-2     :     0.041277
      f+3     :     0.046997
      f-3     :     0.074518
  7 H s       :     0.636394  s :     0.636394
      pz      :     0.043577  p :     0.168547
      px      :     0.079683
      py      :     0.045288
      dz2     :     0.003169  d :     0.031218
      dxz     :     0.009066
      dyz     :     0.000423
      dx2y2   :     0.008631
      dxy     :     0.009928
  8 H s       :     0.654922  s :     0.654922
      pz      :     0.065619  p :     0.138293
      px      :     0.038397
      py      :     0.034277
      dz2     :     0.009198  d :     0.024399
      dxz     :     0.007241
      dyz     :     0.007053
      dx2y2   :     0.000748
      dxy     :     0.000160
  9 C s       :     2.577430  s :     2.577430
      pz      :     0.877988  p :     2.524823
      px      :     0.744335
      py      :     0.902499
      dz2     :     0.133996  d :     1.050726
      dxz     :     0.234545
      dyz     :     0.184617
      dx2y2   :     0.246456
      dxy     :     0.251111
      f0      :     0.047242  f :     0.487522
      f+1     :     0.047831
      f-1     :     0.058642
      f+2     :     0.088514
      f-2     :     0.032738
      f+3     :     0.083260
      f-3     :     0.129295
 10 H s       :     0.669434  s :     0.669434
      pz      :     0.064327  p :     0.137448
      px      :     0.037102
      py      :     0.036019
      dz2     :     0.008238  d :     0.026310
      dxz     :     0.007131
      dyz     :     0.007237
      dx2y2   :     0.002250
      dxy     :     0.001454
 11 H s       :     0.675956  s :     0.675956
      pz      :     0.052013  p :     0.141555
      px      :     0.033727
      py      :     0.055816
      dz2     :     0.006758  d :     0.026183
      dxz     :     0.003751
      dyz     :     0.007262
      dx2y2   :     0.004961
      dxy     :     0.003450
 12 O s       :     3.077802  s :     3.077802
      pz      :     1.372422  p :     4.148156
      px      :     1.275319
      py      :     1.500415
      dz2     :     0.031678  d :     0.343224
      dxz     :     0.129873
      dyz     :     0.023504
      dx2y2   :     0.075070
      dxy     :     0.083099
      f0      :     0.010893  f :     0.080104
      f+1     :     0.013751
      f-1     :     0.001375
      f+2     :     0.017375
      f-2     :     0.004644
      f+3     :     0.012237
      f-3     :     0.019829
 13 H s       :     0.576442  s :     0.576442
      pz      :     0.170739  p :     0.384622
      px      :     0.109334
      py      :     0.104550
      dz2     :     0.032994  d :     0.105324
      dxz     :     0.025140
      dyz     :     0.026985
      dx2y2   :     0.009203
      dxy     :     0.011003
 14 O s       :     3.128387  s :     3.128387
      pz      :     1.486750  p :     4.219451
      px      :     1.295725
      py      :     1.436975
      dz2     :     0.020716  d :     0.304228
      dxz     :     0.086946
      dyz     :     0.038501
      dx2y2   :     0.067203
      dxy     :     0.090863
      f0      :     0.008255  f :     0.067403
      f+1     :     0.005889
      f-1     :     0.002488
      f+2     :     0.013757
      f-2     :     0.008464
      f+3     :     0.011033
      f-3     :     0.017517
 15 H s       :     0.581461  s :     0.581461
      pz      :     0.123637  p :     0.351952
      px      :     0.087857
      py      :     0.140458
      dz2     :     0.021541  d :     0.098760
      dxz     :     0.013581
      dyz     :     0.022506
      dx2y2   :     0.022943
      dxy     :     0.018189
 16 O s       :     3.230686  s :     3.230686
      pz      :     1.518226  p :     4.480842
      px      :     1.419841
      py      :     1.542775
      dz2     :     0.005724  d :     0.084164
      dxz     :     0.013399
      dyz     :     0.029585
      dx2y2   :     0.025017
      dxy     :     0.010438
      f0      :     0.001863  f :     0.018363
      f+1     :     0.001103
      f-1     :     0.002023
      f+2     :     0.004338
      f-2     :     0.002785
      f+3     :     0.002292
      f-3     :     0.003960
 17 H s       :     0.606248  s :     0.606248
      pz      :     0.160419  p :     0.449582
      px      :     0.092885
      py      :     0.196278
      dz2     :     0.026714  d :     0.101631
      dxz     :     0.013354
      dyz     :     0.025409
      dx2y2   :     0.019301
      dxy     :     0.016852
 18 H s       :     0.598491  s :     0.598491
      pz      :     0.096668  p :     0.363267
      px      :     0.170944
      py      :     0.095655
      dz2     :     0.012228  d :     0.082958
      dxz     :     0.021171
      dyz     :     0.005446
      dx2y2   :     0.020443
      dxy     :     0.023670
 19 O s       :     3.178773  s :     3.178773
      pz      :     1.350284  p :     4.404952
      px      :     1.571219
      py      :     1.483449
      dz2     :     0.024908  d :     0.114419
      dxz     :     0.013688
      dyz     :     0.039458
      dx2y2   :     0.009621
      dxy     :     0.026743
      f0      :     0.002569  f :     0.022368
      f+1     :     0.001709
      f-1     :     0.006768
      f+2     :     0.004066
      f-2     :     0.003176
      f+3     :     0.002837
      f-3     :     0.001243
 20 H s       :     0.613732  s :     0.613732
      pz      :     0.166568  p :     0.415937
      px      :     0.111823
      py      :     0.137545
      dz2     :     0.028184  d :     0.100142
      dxz     :     0.024055
      dyz     :     0.028442
      dx2y2   :     0.008964
      dxy     :     0.010497
 21 H s       :     0.582946  s :     0.582946
      pz      :     0.127598  p :     0.440545
      px      :     0.116734
      py      :     0.196213
      dz2     :     0.021656  d :     0.101399
      dxz     :     0.012763
      dyz     :     0.022874
      dx2y2   :     0.021671
      dxy     :     0.022435
 22 O s       :     3.185450  s :     3.185450
      pz      :     1.437303  p :     4.398141
      px      :     1.431616
      py      :     1.529222
      dz2     :     0.036667  d :     0.123184
      dxz     :     0.018311
      dyz     :     0.020151
      dx2y2   :     0.024411
      dxy     :     0.023644
      f0      :     0.006771  f :     0.023692
      f+1     :     0.003961
      f-1     :     0.002966
      f+2     :     0.001980
      f-2     :     0.001294
      f+3     :     0.001186
      f-3     :     0.005535
 23 H s       :     0.611483  s :     0.611483
      pz      :     0.237026  p :     0.455644
      px      :     0.099792
      py      :     0.118825
      dz2     :     0.036583  d :     0.103482
      dxz     :     0.028650
      dyz     :     0.032227
      dx2y2   :     0.003009
      dxy     :     0.003013
 24 H s       :     0.599940  s :     0.599940
      pz      :     0.087367  p :     0.383290
      px      :     0.158015
      py      :     0.137909
      dz2     :     0.007732  d :     0.094409
      dxz     :     0.020460
      dyz     :     0.009002
      dx2y2   :     0.032737
      dxy     :     0.024477
 25 O s       :     3.202022  s :     3.202022
      pz      :     1.474204  p :     4.491462
      px      :     1.378554
      py      :     1.638704
      dz2     :     0.026991  d :     0.092700
      dxz     :     0.024628
      dyz     :     0.005699
      dx2y2   :     0.021121
      dxy     :     0.014261
      f0      :     0.002401  f :     0.015630
      f+1     :     0.006862
      f-1     :     0.000759
      f+2     :     0.000679
      f-2     :     0.000377
      f+3     :     0.001497
      f-3     :     0.003054
 26 H s       :     0.614908  s :     0.614908
      pz      :     0.198130  p :     0.418415
      px      :     0.113697
      py      :     0.106588
      dz2     :     0.032820  d :     0.094113
      dxz     :     0.022629
      dyz     :     0.025670
      dx2y2   :     0.006097
      dxy     :     0.006898
 27 H s       :     0.601754  s :     0.601754
      pz      :     0.081767  p :     0.430381
      px      :     0.214664
      py      :     0.133950
      dz2     :     0.007950  d :     0.090715
      dxz     :     0.023051
      dyz     :     0.003091
      dx2y2   :     0.027549
      dxy     :     0.029073
 28 O s       :     3.207640  s :     3.207640
      pz      :     1.385989  p :     4.455108
      px      :     1.482793
      py      :     1.586326
      dz2     :     0.048931  d :     0.111440
      dxz     :     0.011247
      dyz     :     0.011808
      dx2y2   :     0.021349
      dxy     :     0.018105
      f0      :     0.007943  f :     0.020103
      f+1     :     0.002176
      f-1     :     0.001408
      f+2     :     0.001398
      f-2     :     0.001352
      f+3     :     0.001446
      f-3     :     0.004379
 29 H s       :     0.608497  s :     0.608497
      pz      :     0.081981  p :     0.413163
      px      :     0.204299
      py      :     0.126883
      dz2     :     0.012881  d :     0.094226
      dxz     :     0.019074
      dyz     :     0.006708
      dx2y2   :     0.028887
      dxy     :     0.026676
 30 H s       :     0.601010  s :     0.601010
      pz      :     0.239918  p :     0.429234
      px      :     0.087618
      py      :     0.101699
      dz2     :     0.032741  d :     0.091728
      dxz     :     0.027201
      dyz     :     0.030943
      dx2y2   :     0.000455
      dxy     :     0.000388
 31 O s       :     3.191700  s :     3.191700
      pz      :     1.404802  p :     4.409375
      px      :     1.478308
      py      :     1.526265
      dz2     :     0.006249  d :     0.083121
      dxz     :     0.024666
      dyz     :     0.027273
      dx2y2   :     0.016662
      dxy     :     0.008271
      f0      :     0.002123  f :     0.018032
      f+1     :     0.001468
      f-1     :     0.002704
      f+2     :     0.005259
      f-2     :     0.002757
      f+3     :     0.002407
      f-3     :     0.001315
 32 H s       :     0.624599  s :     0.624599
      pz      :     0.106503  p :     0.386738
      px      :     0.173710
      py      :     0.106525
      dz2     :     0.019920  d :     0.103808
      dxz     :     0.025418
      dyz     :     0.008981
      dx2y2   :     0.023898
      dxy     :     0.025592
 33 H s       :     0.623989  s :     0.623989
      pz      :     0.133172  p :     0.368315
      px      :     0.102717
      py      :     0.132425
      dz2     :     0.027885  d :     0.097909
      dxz     :     0.020615
      dyz     :     0.023068
      dx2y2   :     0.012924
      dxy     :     0.013417
 34 O s       :     3.191876  s :     3.191876
      pz      :     1.440703  p :     4.445106
      px      :     1.539395
      py      :     1.465008
      dz2     :     0.026965  d :     0.114218
      dxz     :     0.020183
      dyz     :     0.043914
      dx2y2   :     0.007632
      dxy     :     0.015524
      f0      :     0.004487  f :     0.024480
      f+1     :     0.002947
      f-1     :     0.008060
      f+2     :     0.000761
      f-2     :     0.005551
      f+3     :     0.001418
      f-3     :     0.001255
 35 H s       :     0.614324  s :     0.614324
      pz      :     0.153322  p :     0.445002
      px      :     0.134623
      py      :     0.157058
      dz2     :     0.015639  d :     0.106913
      dxz     :     0.017896
      dyz     :     0.022370
      dx2y2   :     0.030579
      dxy     :     0.020429
 36 H s       :     0.581968  s :     0.581968
      pz      :     0.132708  p :     0.309775
      px      :     0.090810
      py      :     0.086257
      dz2     :     0.021895  d :     0.079615
      dxz     :     0.018625
      dyz     :     0.018973
      dx2y2   :     0.011264
      dxy     :     0.008857
 37 O s       :     3.204458  s :     3.204458
      pz      :     1.361698  p :     4.481566
      px      :     1.581653
      py      :     1.538216
      dz2     :     0.031979  d :     0.094397
      dxz     :     0.014714
      dyz     :     0.020933
      dx2y2   :     0.007271
      dxy     :     0.019500
      f0      :     0.003895  f :     0.016282
      f+1     :     0.003249
      f-1     :     0.001783
      f+2     :     0.000649
      f-2     :     0.003558
      f+3     :     0.001771
      f-3     :     0.001377
 38 H s       :     0.605921  s :     0.605921
      pz      :     0.101726  p :     0.433518
      px      :     0.147303
      py      :     0.184488
      dz2     :     0.016626  d :     0.096227
      dxz     :     0.014874
      dyz     :     0.015424
      dx2y2   :     0.027233
      dxy     :     0.022070
 39 H s       :     0.614390  s :     0.614390
      pz      :     0.155137  p :     0.350092
      px      :     0.102732
      py      :     0.092223
      dz2     :     0.031164  d :     0.090665
      dxz     :     0.026942
      dyz     :     0.024423
      dx2y2   :     0.003597
      dxy     :     0.004538
 40 O s       :     3.218214  s :     3.218214
      pz      :     1.522835  p :     4.502833
      px      :     1.655470
      py      :     1.324528
      dz2     :     0.007698  d :     0.066728
      dxz     :     0.005038
      dyz     :     0.034676
      dx2y2   :     0.013040
      dxy     :     0.006275
      f0      :     0.002424  f :     0.017952
      f+1     :     0.000390
      f-1     :     0.006588
      f+2     :     0.004323
      f-2     :     0.001909
      f+3     :     0.001524
      f-3     :     0.000794
 41 H s       :     0.617049  s :     0.617049
      pz      :     0.121377  p :     0.377347
      px      :     0.115861
      py      :     0.140108
      dz2     :     0.013539  d :     0.093918
      dxz     :     0.009672
      dyz     :     0.027178
      dx2y2   :     0.020665
      dxy     :     0.022863
 42 H s       :     0.635364  s :     0.635364
      pz      :     0.173730  p :     0.409626
      px      :     0.120710
      py      :     0.115186
      dz2     :     0.031020  d :     0.105604
      dxz     :     0.022931
      dyz     :     0.024694
      dx2y2   :     0.011524
      dxy     :     0.015434
 43 O s       :     3.216305  s :     3.216305
      pz      :     1.295441  p :     4.448123
      px      :     1.614737
      py      :     1.537945
      dz2     :     0.014200  d :     0.091097
      dxz     :     0.018422
      dyz     :     0.028662
      dx2y2   :     0.009547
      dxy     :     0.020266
      f0      :     0.001097  f :     0.022212
      f+1     :     0.004403
      f-1     :     0.006703
      f+2     :     0.000364
      f-2     :     0.006712
      f+3     :     0.002317
      f-3     :     0.000616
 44 H s       :     0.615113  s :     0.615113
      pz      :     0.124902  p :     0.399755
      px      :     0.129585
      py      :     0.145269
      dz2     :     0.022525  d :     0.095781
      dxz     :     0.021598
      dyz     :     0.022577
      dx2y2   :     0.015849
      dxy     :     0.013231
 45 H s       :     0.614835  s :     0.614835
      pz      :     0.113734  p :     0.348834
      px      :     0.116414
      py      :     0.118686
      dz2     :     0.022610  d :     0.091125
      dxz     :     0.022725
      dyz     :     0.023922
      dx2y2   :     0.011805
      dxy     :     0.010064
 46 O s       :     3.221843  s :     3.221843
      pz      :     1.534128  p :     4.532821
      px      :     1.486325
      py      :     1.512369
      dz2     :     0.003365  d :     0.070387
      dxz     :     0.021586
      dyz     :     0.015998
      dx2y2   :     0.025436
      dxy     :     0.004001
      f0      :     0.002541  f :     0.017571
      f+1     :     0.000962
      f-1     :     0.000856
      f+2     :     0.006405
      f-2     :     0.000853
      f+3     :     0.002869
      f-3     :     0.003083
 47 H s       :     0.615655  s :     0.615655
      pz      :     0.114427  p :     0.347394
      px      :     0.081808
      py      :     0.151158
      dz2     :     0.020263  d :     0.090181
      dxz     :     0.009085
      dyz     :     0.024279
      dx2y2   :     0.019381
      dxy     :     0.017173
 48 H s       :     0.617053  s :     0.617053
      pz      :     0.133841  p :     0.457536
      px      :     0.219658
      py      :     0.104037
      dz2     :     0.017717  d :     0.102639
      dxz     :     0.027795
      dyz     :     0.006926
      dx2y2   :     0.023123
      dxy     :     0.027078
 49 O s       :     3.174299  s :     3.174299
      pz      :     1.408025  p :     4.462124
      px      :     1.427843
      py      :     1.626256
      dz2     :     0.037684  d :     0.091659
      dxz     :     0.013572
      dyz     :     0.003368
      dx2y2   :     0.022620
      dxy     :     0.014415
      f0      :     0.005457  f :     0.015164
      f+1     :     0.003045
      f-1     :     0.000694
      f+2     :     0.000591
      f-2     :     0.000867
      f+3     :     0.002377
      f-3     :     0.002133
 50 H s       :     0.633835  s :     0.633835
      pz      :     0.089077  p :     0.393654
      px      :     0.179872
      py      :     0.124705
      dz2     :     0.012787  d :     0.105800
      dxz     :     0.025851
      dyz     :     0.003654
      dx2y2   :     0.028664
      dxy     :     0.034844
 51 H s       :     0.613059  s :     0.613059
      pz      :     0.202845  p :     0.396902
      px      :     0.086570
      py      :     0.107487
      dz2     :     0.034789  d :     0.094818
      dxz     :     0.024446
      dyz     :     0.031517
      dx2y2   :     0.001987
      dxy     :     0.002079
 52 O s       :     3.189875  s :     3.189875
      pz      :     1.557571  p :     4.514874
      px      :     1.326920
      py      :     1.630383
      dz2     :     0.004724  d :     0.080115
      dxz     :     0.038374
      dyz     :     0.009798
      dx2y2   :     0.017613
      dxy     :     0.009606
      f0      :     0.002463  f :     0.016462
      f+1     :     0.003567
      f-1     :     0.000736
      f+2     :     0.003851
      f-2     :     0.002865
      f+3     :     0.001326
      f-3     :     0.001654
 53 H s       :     0.632001  s :     0.632001
      pz      :     0.159146  p :     0.439346
      px      :     0.151108
      py      :     0.129091
      dz2     :     0.021565  d :     0.104646
      dxz     :     0.026063
      dyz     :     0.016072
      dx2y2   :     0.020365
      dxy     :     0.020582
 54 H s       :     0.613323  s :     0.613323
      pz      :     0.133612  p :     0.400328
      px      :     0.155501
      py      :     0.111215
      dz2     :     0.015573  d :     0.096396
      dxz     :     0.026092
      dyz     :     0.011949
      dx2y2   :     0.019782
      dxy     :     0.023000
 55 O s       :     3.171612  s :     3.171612
      pz      :     1.602013  p :     4.399668
      px      :     1.451626
      py      :     1.346029
      dz2     :     0.015175  d :     0.108723
      dxz     :     0.015631
      dyz     :     0.018792
      dx2y2   :     0.045070
      dxy     :     0.014055
      f0      :     0.001768  f :     0.020950
      f+1     :     0.000883
      f-1     :     0.004115
      f+2     :     0.003195
      f-2     :     0.001267
      f+3     :     0.002703
      f-3     :     0.007019
 56 H s       :     0.627019  s :     0.627019
      pz      :     0.124752  p :     0.383612
      px      :     0.172193
      py      :     0.086666
      dz2     :     0.015383  d :     0.104097
      dxz     :     0.030768
      dyz     :     0.006282
      dx2y2   :     0.029198
      dxy     :     0.022464
 57 H s       :     0.612421  s :     0.612421
      pz      :     0.109592  p :     0.378803
      px      :     0.088128
      py      :     0.181083
      dz2     :     0.008678  d :     0.098294
      dxz     :     0.000175
      dyz     :     0.034909
      dx2y2   :     0.025319
      dxy     :     0.029213
 58 O s       :     3.193650  s :     3.193650
      pz      :     1.353978  p :     4.494266
      px      :     1.642971
      py      :     1.497317
      dz2     :     0.038012  d :     0.090701
      dxz     :     0.004286
      dyz     :     0.022410
      dx2y2   :     0.008826
      dxy     :     0.017167
      f0      :     0.006086  f :     0.019199
      f+1     :     0.000876
      f-1     :     0.004871
      f+2     :     0.002167
      f-2     :     0.001151
      f+3     :     0.002501
      f-3     :     0.001546
 59 H s       :     0.602207  s :     0.602207
      pz      :     0.265990  p :     0.514636
      px      :     0.117851
      py      :     0.130795
      dz2     :     0.031108  d :     0.104527
      dxz     :     0.034036
      dyz     :     0.035045
      dx2y2   :     0.001831
      dxy     :     0.002507
 60 H s       :     0.621427  s :     0.621427
      pz      :     0.098549  p :     0.468531
      px      :     0.152347
      py      :     0.217634
      dz2     :     0.017614  d :     0.108454
      dxz     :     0.007578
      dyz     :     0.023869
      dx2y2   :     0.028608
      dxy     :     0.030785
 61 O s       :     3.190855  s :     3.190855
      pz      :     1.519715  p :     4.475995
      px      :     1.399318
      py      :     1.556962
      dz2     :     0.004091  d :     0.079792
      dxz     :     0.021350
      dyz     :     0.020222
      dx2y2   :     0.018971
      dxy     :     0.015157
      f0      :     0.001769  f :     0.016772
      f+1     :     0.001304
      f-1     :     0.001690
      f+2     :     0.002926
      f-2     :     0.003303
      f+3     :     0.002284
      f-3     :     0.003495
 62 H s       :     0.611793  s :     0.611793
      pz      :     0.101980  p :     0.366824
      px      :     0.157434
      py      :     0.107410
      dz2     :     0.014342  d :     0.096474
      dxz     :     0.024693
      dyz     :     0.006810
      dx2y2   :     0.023374
      dxy     :     0.027256
 63 H s       :     0.617834  s :     0.617834
      pz      :     0.162675  p :     0.464994
      px      :     0.126079
      py      :     0.176240
      dz2     :     0.026100  d :     0.103603
      dxz     :     0.013906
      dyz     :     0.024484
      dx2y2   :     0.022022
      dxy     :     0.017091
 64 O s       :     3.181474  s :     3.181474
      pz      :     1.623956  p :     4.506900
      px      :     1.308376
      py      :     1.574567
      dz2     :     0.013658  d :     0.082375
      dxz     :     0.013329
      dyz     :     0.005360
      dx2y2   :     0.021472
      dxy     :     0.028555
      f0      :     0.002049  f :     0.016584
      f+1     :     0.000316
      f-1     :     0.000822
      f+2     :     0.003154
      f-2     :     0.003863
      f+3     :     0.003779
      f-3     :     0.002600
 65 H s       :     0.621769  s :     0.621769
      pz      :     0.123089  p :     0.392711
      px      :     0.163065
      py      :     0.106557
      dz2     :     0.014687  d :     0.098901
      dxz     :     0.029996
      dyz     :     0.004656
      dx2y2   :     0.020066
      dxy     :     0.029495
 66 H s       :     0.621520  s :     0.621520
      pz      :     0.128287  p :     0.454329
      px      :     0.130012
      py      :     0.196030
      dz2     :     0.013865  d :     0.105880
      dxz     :     0.018971
      dyz     :     0.018589
      dx2y2   :     0.031786
      dxy     :     0.022669
 67 O s       :     3.202486  s :     3.202486
      pz      :     1.493382  p :     4.434906
      px      :     1.592104
      py      :     1.349420
      dz2     :     0.005106  d :     0.090145
      dxz     :     0.018221
      dyz     :     0.036543
      dx2y2   :     0.015536
      dxy     :     0.014738
      f0      :     0.002301  f :     0.019627
      f+1     :     0.000616
      f-1     :     0.004820
      f+2     :     0.004569
      f-2     :     0.004499
      f+3     :     0.001512
      f-3     :     0.001309
 68 H s       :     0.603388  s :     0.603388
      pz      :     0.149947  p :     0.374408
      px      :     0.107402
      py      :     0.117060
      dz2     :     0.028673  d :     0.100880
      dxz     :     0.016697
      dyz     :     0.024862
      dx2y2   :     0.012717
      dxy     :     0.017931
 69 H s       :     0.611283  s :     0.611283
      pz      :     0.132583  p :     0.385451
      px      :     0.134228
      py      :     0.118640
      dz2     :     0.018415  d :     0.103753
      dxz     :     0.016557
      dyz     :     0.023034
      dx2y2   :     0.025818
      dxy     :     0.019928
 70 O s       :     3.190470  s :     3.190470
      pz      :     1.394651  p :     4.520143
      px      :     1.599708
      py      :     1.525783
      dz2     :     0.014544  d :     0.077319
      dxz     :     0.019308
      dyz     :     0.022712
      dx2y2   :     0.013796
      dxy     :     0.006957
      f0      :     0.002280  f :     0.015356
      f+1     :     0.004946
      f-1     :     0.000144
      f+2     :     0.002784
      f-2     :     0.002437
      f+3     :     0.002079
      f-3     :     0.000685
 71 H s       :     0.615362  s :     0.615362
      pz      :     0.164592  p :     0.385811
      px      :     0.134122
      py      :     0.087097
      dz2     :     0.028301  d :     0.090156
      dxz     :     0.026294
      dyz     :     0.019797
      dx2y2   :     0.008326
      dxy     :     0.007438
 72 H s       :     0.623572  s :     0.623572
      pz      :     0.119747  p :     0.467555
      px      :     0.126519
      py      :     0.221288
      dz2     :     0.020276  d :     0.105475
      dxz     :     0.012594
      dyz     :     0.022467
      dx2y2   :     0.025228
      dxy     :     0.024910
 73 O s       :     3.229245  s :     3.229245
      pz      :     1.500433  p :     4.477829
      px      :     1.502001
      py      :     1.475395
      dz2     :     0.009234  d :     0.074069
      dxz     :     0.016562
      dyz     :     0.027743
      dx2y2   :     0.006878
      dxy     :     0.013653
      f0      :     0.002548  f :     0.018769
      f+1     :     0.001549
      f-1     :     0.004254
      f+2     :     0.003386
      f-2     :     0.004527
      f+3     :     0.000723
      f-3     :     0.001782
 74 H s       :     0.591145  s :     0.591145
      pz      :     0.125696  p :     0.312257
      px      :     0.077741
      py      :     0.108819
      dz2     :     0.019764  d :     0.080082
      dxz     :     0.012724
      dyz     :     0.022439
      dx2y2   :     0.013688
      dxy     :     0.011467
 75 H s       :     0.620422  s :     0.620422
      pz      :     0.130186  p :     0.393386
      px      :     0.151911
      py      :     0.111288
      dz2     :     0.016378  d :     0.104844
      dxz     :     0.025330
      dyz     :     0.014290
      dx2y2   :     0.028370
      dxy     :     0.020477
 76 O s       :     3.221962  s :     3.221962
      pz      :     1.387459  p :     4.539767
      px      :     1.581353
      py      :     1.570954
      dz2     :     0.007500  d :     0.068526
      dxz     :     0.015157
      dyz     :     0.029843
      dx2y2   :     0.005399
      dxy     :     0.010628
      f0      :     0.002305  f :     0.016858
      f+1     :     0.000186
      f-1     :     0.004330
      f+2     :     0.002673
      f-2     :     0.004934
      f+3     :     0.000862
      f-3     :     0.001570
 77 H s       :     0.639042  s :     0.639042
      pz      :     0.145783  p :     0.421292
      px      :     0.112736
      py      :     0.162773
      dz2     :     0.029737  d :     0.106328
      dxz     :     0.021741
      dyz     :     0.027596
      dx2y2   :     0.012967
      dxy     :     0.014287
 78 H s       :     0.603640  s :     0.603640
      pz      :     0.112197  p :     0.379000
      px      :     0.139553
      py      :     0.127250
      dz2     :     0.018416  d :     0.086055
      dxz     :     0.016080
      dyz     :     0.017084
      dx2y2   :     0.017510
      dxy     :     0.016966
 79 O s       :     3.224989  s :     3.224989
      pz      :     1.361550  p :     4.417916
      px      :     1.552641
      py      :     1.503725
      dz2     :     0.009878  d :     0.096994
      dxz     :     0.020811
      dyz     :     0.028360
      dx2y2   :     0.013180
      dxy     :     0.024765
      f0      :     0.002187  f :     0.020937
      f+1     :     0.002964
      f-1     :     0.003558
      f+2     :     0.004455
      f-2     :     0.003890
      f+3     :     0.000320
      f-3     :     0.003563
 80 H s       :     0.601416  s :     0.601416
      pz      :     0.098431  p :     0.325201
      px      :     0.087968
      py      :     0.138803
      dz2     :     0.019057  d :     0.084843
      dxz     :     0.012825
      dyz     :     0.022923
      dx2y2   :     0.015385
      dxy     :     0.014653
 81 H s       :     0.617596  s :     0.617596
      pz      :     0.125837  p :     0.378608
      px      :     0.136364
      py      :     0.116407
      dz2     :     0.025673  d :     0.099990
      dxz     :     0.022822
      dyz     :     0.022401
      dx2y2   :     0.015418
      dxy     :     0.013676
 82 O s       :     3.151170  s :     3.151170
      pz      :     1.412355  p :     4.359848
      px      :     1.447440
      py      :     1.500053
      dz2     :     0.038270  d :     0.128368
      dxz     :     0.019880
      dyz     :     0.012971
      dx2y2   :     0.012714
      dxy     :     0.044534
      f0      :     0.005913  f :     0.021459
      f+1     :     0.003762
      f-1     :     0.003312
      f+2     :     0.000724
      f-2     :     0.001432
      f+3     :     0.002625
      f-3     :     0.003690
 83 H s       :     0.620238  s :     0.620238
      pz      :     0.178941  p :     0.378441
      px      :     0.096630
      py      :     0.102870
      dz2     :     0.036694  d :     0.103609
      dxz     :     0.029251
      dyz     :     0.031123
      dx2y2   :     0.003291
      dxy     :     0.003250
 84 H s       :     0.607895  s :     0.607895
      pz      :     0.091698  p :     0.454211
      px      :     0.173742
      py      :     0.188771
      dz2     :     0.008769  d :     0.106398
      dxz     :     0.018414
      dyz     :     0.013565
      dx2y2   :     0.039869
      dxy     :     0.025781
 85 O s       :     3.217626  s :     3.217626
      pz      :     1.572350  p :     4.463174
      px      :     1.308993
      py      :     1.581831
      dz2     :     0.023578  d :     0.082713
      dxz     :     0.017406
      dyz     :     0.007704
      dx2y2   :     0.015152
      dxy     :     0.018873
      f0      :     0.003221  f :     0.017628
      f+1     :     0.000449
      f-1     :     0.001364
      f+2     :     0.003413
      f-2     :     0.003475
      f+3     :     0.003499
      f-3     :     0.002207
 86 H s       :     0.613398  s :     0.613398
      pz      :     0.111688  p :     0.370280
      px      :     0.107014
      py      :     0.151578
      dz2     :     0.011478  d :     0.098525
      dxz     :     0.017528
      dyz     :     0.017635
      dx2y2   :     0.029382
      dxy     :     0.022503
 87 H s       :     0.621519  s :     0.621519
      pz      :     0.113487  p :     0.343846
      px      :     0.133700
      py      :     0.096659
      dz2     :     0.013769  d :     0.089088
      dxz     :     0.027647
      dyz     :     0.004906
      dx2y2   :     0.018093
      dxy     :     0.024673
 88 O s       :     3.263173  s :     3.263173
      pz      :     1.588584  p :     4.576016
      px      :     1.701236
      py      :     1.286196
      dz2     :     0.008137  d :     0.076523
      dxz     :     0.003114
      dyz     :     0.031701
      dx2y2   :     0.026504
      dxy     :     0.007067
      f0      :     0.002494  f :     0.016079
      f+1     :     0.000277
      f-1     :     0.002443
      f+2     :     0.004828
      f-2     :     0.002665
      f+3     :     0.002120
      f-3     :     0.001252
 89 H s       :     0.587068  s :     0.587068
      pz      :     0.130685  p :     0.402500
      px      :     0.100203
      py      :     0.171613
      dz2     :     0.017200  d :     0.083233
      dxz     :     0.011825
      dyz     :     0.023155
      dx2y2   :     0.014245
      dxy     :     0.016809
 90 H s       :     0.633247  s :     0.633247
      pz      :     0.113233  p :     0.353411
      px      :     0.107476
      py      :     0.132703
      dz2     :     0.011971  d :     0.089655
      dxz     :     0.005603
      dyz     :     0.027628
      dx2y2   :     0.018964
      dxy     :     0.025489
 91 O s       :     3.202660  s :     3.202660
      pz      :     1.395271  p :     4.412358
      px      :     1.441064
      py      :     1.576023
      dz2     :     0.034384  d :     0.120526
      dxz     :     0.018472
      dyz     :     0.015588
      dx2y2   :     0.041089
      dxy     :     0.010992
      f0      :     0.003115  f :     0.020458
      f+1     :     0.001840
      f-1     :     0.005561
      f+2     :     0.002489
      f-2     :     0.001939
      f+3     :     0.001505
      f-3     :     0.004011
 92 H s       :     0.612692  s :     0.612692
      pz      :     0.156957  p :     0.368200
      px      :     0.088800
      py      :     0.122443
      dz2     :     0.032147  d :     0.099605
      dxz     :     0.024845
      dyz     :     0.030484
      dx2y2   :     0.006787
      dxy     :     0.005342
 93 H s       :     0.585826  s :     0.585826
      pz      :     0.079278  p :     0.331675
      px      :     0.153016
      py      :     0.099381
      dz2     :     0.013997  d :     0.088391
      dxz     :     0.019806
      dyz     :     0.006672
      dx2y2   :     0.023547
      dxy     :     0.024370
 94 O s       :     3.203018  s :     3.203018
      pz      :     1.388545  p :     4.488614
      px      :     1.595860
      py      :     1.504209
      dz2     :     0.033657  d :     0.066210
      dxz     :     0.009192
      dyz     :     0.003301
      dx2y2   :     0.006417
      dxy     :     0.013644
      f0      :     0.006931  f :     0.017790
      f+1     :     0.001966
      f-1     :     0.003604
      f+2     :     0.000574
      f-2     :     0.000329
      f+3     :     0.003841
      f-3     :     0.000544
 95 H s       :     0.626459  s :     0.626459
      pz      :     0.092066  p :     0.402971
      px      :     0.138827
      py      :     0.172078
      dz2     :     0.011443  d :     0.107764
      dxz     :     0.008712
      dyz     :     0.021911
      dx2y2   :     0.036850
      dxy     :     0.028848
 96 H s       :     0.623541  s :     0.623541
      pz      :     0.168963  p :     0.366813
      px      :     0.103997
      py      :     0.093853
      dz2     :     0.033921  d :     0.096503
      dxz     :     0.031136
      dyz     :     0.029283
      dx2y2   :     0.000890
      dxy     :     0.001273
 97 O s       :     3.195335  s :     3.195335
      pz      :     1.497469  p :     4.488614
      px      :     1.398366
      py      :     1.592780
      dz2     :     0.008788  d :     0.072313
      dxz     :     0.024289
      dyz     :     0.007795
      dx2y2   :     0.009389
      dxy     :     0.022051
      f0      :     0.000964  f :     0.014579
      f+1     :     0.002878
      f-1     :     0.001864
      f+2     :     0.000846
      f-2     :     0.003656
      f+3     :     0.001512
      f-3     :     0.002859
 98 H s       :     0.620437  s :     0.620437
      pz      :     0.145304  p :     0.363959
      px      :     0.108271
      py      :     0.110385
      dz2     :     0.029357  d :     0.095960
      dxz     :     0.020918
      dyz     :     0.019183
      dx2y2   :     0.011528
      dxy     :     0.014974
 99 H s       :     0.627129  s :     0.627129
      pz      :     0.097666  p :     0.378178
      px      :     0.141655
      py      :     0.138857
      dz2     :     0.012880  d :     0.099715
      dxz     :     0.019160
      dyz     :     0.012107
      dx2y2   :     0.029133
      dxy     :     0.026434
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
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153 Q 
154 Q 
155 Q 
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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 
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202 Q 
203 Q 
204 Q 
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209 Q 
210 Q 
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213 Q 
214 Q 
215 Q 
216 Q 
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218 Q 
219 Q 
220 Q 
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222 Q 
223 Q 
224 Q 
225 Q 
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231 Q 
232 Q 
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234 Q 
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324 Q 
325 Q 
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327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
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338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
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349 Q 
350 Q 
351 Q 
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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 
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394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
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405 Q 
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407 Q 
408 Q 
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410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
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418 Q 
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426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
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437 Q 
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455 Q 
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457 Q 
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460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
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471 Q 
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473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
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484 Q 
485 Q 
486 Q 
487 Q 
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490 Q 
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496 Q 
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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 
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607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
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620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 Q 
628 Q 
629 Q 
630 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      6.3090     6.0000    -0.3090     3.7465     3.7465     0.0000
  1 H      0.7901     1.0000     0.2099     0.9360     0.9360    -0.0000
  2 H      0.7784     1.0000     0.2216     0.9333     0.9333     0.0000
  3 C      6.1335     6.0000    -0.1335     3.3402     3.3402     0.0000
  4 H      0.8185     1.0000     0.1815     0.9612     0.9612     0.0000
  5 H      0.8347     1.0000     0.1653     0.9865     0.9865     0.0000
  6 C      6.4244     6.0000    -0.4244     3.7703     3.7703    -0.0000
  7 H      0.7223     1.0000     0.2777     0.8946     0.8946    -0.0000
  8 H      0.8630     1.0000     0.1370     0.9643     0.9643     0.0000
  9 C      6.2191     6.0000    -0.2191     3.5707     3.5707    -0.0000
 10 H      0.7963     1.0000     0.2037     0.9529     0.9529    -0.0000
 11 H      0.8254     1.0000     0.1746     0.9661     0.9661    -0.0000
 12 O      8.4734     8.0000    -0.4734     1.8299     1.8299    -0.0000
 13 H      0.7617     1.0000     0.2383     0.9415     0.9415    -0.0000
 14 O      8.4018     8.0000    -0.4018     1.7967     1.7967     0.0000
 15 H      0.8365     1.0000     0.1635     1.0180     1.0180    -0.0000
 16 O      8.6094     8.0000    -0.6094     1.8451     1.8451     0.0000
 17 H      0.7058     1.0000     0.2942     0.9320     0.9320     0.0000
 18 H      0.7014     1.0000     0.2986     0.9444     0.9444     0.0000
 19 O      8.5742     8.0000    -0.5742     1.9093     1.9093     0.0000
 20 H      0.7816     1.0000     0.2184     0.9958     0.9958     0.0000
 21 H      0.6726     1.0000     0.3274     0.8868     0.8868     0.0000
 22 O      8.5865     8.0000    -0.5865     2.0715     2.0715    -0.0000
 23 H      0.7356     1.0000     0.2644     0.9597     0.9597    -0.0000
 24 H      0.7188     1.0000     0.2812     0.9637     0.9637    -0.0000
 25 O      8.6377     8.0000    -0.6377     1.8882     1.8882    -0.0000
 26 H      0.7280     1.0000     0.2720     0.9856     0.9856     0.0000
 27 H      0.6847     1.0000     0.3153     0.9289     0.9289    -0.0000
 28 O      8.5775     8.0000    -0.5775     2.0000     2.0000    -0.0000
 29 H      0.7486     1.0000     0.2514     0.9719     0.9719     0.0000
 30 H      0.6849     1.0000     0.3151     0.9160     0.9160     0.0000
 31 O      8.5002     8.0000    -0.5002     2.0068     2.0068    -0.0000
 32 H      0.7363     1.0000     0.2637     0.9657     0.9657     0.0000
 33 H      0.7346     1.0000     0.2654     0.9642     0.9642     0.0000
 34 O      8.6273     8.0000    -0.6273     1.8442     1.8442     0.0000
 35 H      0.7423     1.0000     0.2577     0.9492     0.9492     0.0000
 36 H      0.6418     1.0000     0.3582     0.8923     0.8923     0.0000
 37 O      8.6455     8.0000    -0.6455     1.8212     1.8212    -0.0000
 38 H      0.6888     1.0000     0.3112     0.9227     0.9227    -0.0000
 39 H      0.6714     1.0000     0.3286     0.9242     0.9242    -0.0000
 40 O      8.5329     8.0000    -0.5329     1.9001     1.9001     0.0000
 41 H      0.7165     1.0000     0.2835     0.9683     0.9683     0.0000
 42 H      0.7539     1.0000     0.2461     0.9928     0.9928    -0.0000
 43 O      8.5148     8.0000    -0.5148     1.8702     1.8702    -0.0000
 44 H      0.7428     1.0000     0.2572     0.9654     0.9654     0.0000
 45 H      0.7386     1.0000     0.2614     0.9621     0.9621    -0.0000
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569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
628 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
629 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
630 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9868 B(  0-C ,  2-H ) :   1.0253 B(  0-C ,  3-C ) :   0.7337 
B(  0-C , 14-O ) :   0.8298 B(  3-C ,  4-H ) :   0.9827 B(  3-C ,  5-H ) :   1.0140 
B(  3-C ,  6-C ) :   0.7856 B(  6-C ,  7-H ) :   0.9592 B(  6-C ,  8-H ) :   1.0392 
B(  6-C ,  9-C ) :   0.7157 B(  9-C , 10-H ) :   1.0129 B(  9-C , 11-H ) :   1.0229 
B(  9-C , 12-O ) :   0.8242 B( 12-O , 13-H ) :   0.9480 B( 14-O , 15-H ) :   0.9606 
B( 16-O , 17-H ) :   0.8738 B( 16-O , 18-H ) :   0.8837 B( 19-O , 20-H ) :   0.9658 
B( 19-O , 21-H ) :   0.8323 B( 22-O , 23-H ) :   0.9434 B( 22-O , 24-H ) :   0.8825 
B( 25-O , 26-H ) :   0.9198 B( 25-O , 27-H ) :   0.9086 B( 28-O , 29-H ) :   0.9470 
B( 28-O , 30-H ) :   0.9294 B( 31-O , 32-H ) :   0.9606 B( 31-O , 33-H ) :   0.9524 
B( 34-O , 35-H ) :   0.8861 B( 34-O , 36-H ) :   0.8852 B( 37-O , 38-H ) :   0.8680 
B( 37-O , 39-H ) :   0.9098 B( 40-O , 41-H ) :   0.9130 B( 40-O , 42-H ) :   0.9540 
B( 43-O , 44-H ) :   0.9141 B( 43-O , 45-H ) :   0.9418 B( 46-O , 47-H ) :   0.9267 
B( 46-O , 48-H ) :   0.9199 B( 49-O , 50-H ) :   0.9356 B( 49-O , 51-H ) :   0.9351 
B( 52-O , 53-H ) :   0.9297 B( 52-O , 54-H ) :   0.8916 B( 55-O , 56-H ) :   0.9782 
B( 55-O , 57-H ) :   0.9597 B( 58-O , 59-H ) :   0.8801 B( 58-O , 60-H ) :   0.8759 
B( 61-O , 62-H ) :   0.9185 B( 61-O , 63-H ) :   0.8869 B( 64-O , 65-H ) :   0.8814 
B( 64-O , 66-H ) :   0.9438 B( 67-O , 68-H ) :   0.9424 B( 67-O , 69-H ) :   0.9615 
B( 70-O , 71-H ) :   0.9791 B( 70-O , 72-H ) :   0.9568 B( 73-O , 74-H ) :   0.9171 
B( 73-O , 75-H ) :   0.9449 B( 76-O , 77-H ) :   0.9649 B( 76-O , 78-H ) :   0.8984 
B( 79-O , 80-H ) :   0.9181 B( 79-O , 81-H ) :   0.9233 B( 82-O , 83-H ) :   0.9613 
B( 82-O , 84-H ) :   0.9270 B( 85-O , 86-H ) :   0.8962 B( 85-O , 87-H ) :   0.9311 
B( 88-O , 89-H ) :   0.8285 B( 88-O , 90-H ) :   0.9313 B( 91-O , 92-H ) :   0.9385 
B( 91-O , 93-H ) :   0.8852 B( 94-O , 95-H ) :   0.9535 B( 94-O , 96-H ) :   0.9459 
B( 97-O , 98-H ) :   0.9251 B( 97-O , 99-H ) :   0.9367 

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

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

Total SCF time: 0 days 0 hours 9 min 21 sec 

Total time                  ....     561.220 sec
Sum of individual times     ....     544.946 sec  ( 97.1%)

Fock matrix formation       ....     482.401 sec  ( 86.0%)
  Split-RI-J                ....      40.675 sec  (  8.4% of F)
  Chain of spheres X        ....     405.113 sec  ( 84.0% of F)
  XC integration            ....      29.454 sec  (  6.1% of F)
    Basis function eval.    ....       5.496 sec  ( 18.7% of XC)
    Density eval.           ....      11.741 sec  ( 39.9% of XC)
    XC-Functional eval.     ....       0.278 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.594 sec  ( 25.8% of XC)
Diagonalization             ....      10.016 sec  (  1.8%)
Density matrix formation    ....       1.783 sec  (  0.3%)
Population analysis         ....       3.089 sec  (  0.6%)
Initial guess               ....       5.119 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.794 sec  (  1.9%)
SOSCF solution              ....      10.396 sec  (  1.9%)
Grid generation             ....      21.349 sec  (  3.8%)

Maximum memory used throughout the entire SCF-calculation: 986.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2620.749136615580
-------------------------   --------------------



           ************************************************************
           *        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                  ...  631
Basis set dimensions             ... 2488
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 25.9 sec)
RI-J gradient            (SHARK) ... done (  9.5 sec)
COSX-gradient                    ... done (106.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1593 FIXED CARTESIAN COORDINATES
   1   C   :   -0.013949492    0.011637683   -0.000047283
   2   H   :    0.003656867   -0.004944436    0.000382605
   3   H   :   -0.008135853   -0.004435980   -0.010963317
   4   C   :    0.017002092    0.009451000   -0.000732878
   5   H   :   -0.013538378    0.008252179    0.013133284
   6   H   :   -0.001517388    0.012274181    0.002518153
   7   C   :    0.013029450   -0.038095742    0.020651250
   8   H   :   -0.016292285    0.010059643   -0.000201208
   9   H   :    0.001705284    0.003904545   -0.026614067
  10   C   :   -0.010584415    0.005172045    0.009623964
  11   H   :   -0.002068787   -0.000533680    0.009015128
  12   H   :   -0.012831708   -0.004901926   -0.010486082
  13   O   :    0.012874575    0.000003396   -0.032294807
  14   H   :    0.019828605   -0.000587340    0.022047042
  15   O   :    0.017616124    0.002764148   -0.005624570
  16   H   :    0.001511900   -0.004486146    0.008128833
  17   O   :   -0.036990437   -0.008392286   -0.020703208
  18   H   :    0.001601457   -0.008894279    0.010612466
  19   H   :    0.034591734    0.020311518    0.009408863
  20   O   :   -0.002792379    0.003938180    0.001349751
  21   H   :   -0.003309099   -0.005674503    0.012528075
  22   H   :   -0.001417671    0.005889900   -0.012301323
  23   O   :    0.024874977   -0.013261208    0.006711132
  24   H   :   -0.015759766    0.010989248   -0.021348038
  25   H   :   -0.013438416    0.000845103    0.011407833
  26   O   :    0.012100112    0.008349520    0.003225105
  27   H   :    0.015247519   -0.007722432    0.011405346
  28   H   :   -0.027358049    0.006448436   -0.014096060
  29   O   :   -0.007822089    0.001532213    0.015104945
  30   H   :    0.015726544   -0.009140870    0.004852138
  31   H   :   -0.006439727    0.007822224   -0.021110078
  32   O   :    0.011567806    0.003613408    0.012368945
  33   H   :   -0.019179325   -0.004177860   -0.014443754
  34   H   :    0.000238434    0.002171005   -0.000365201
  35   O   :    0.039867800   -0.039606010   -0.035901529
  36   H   :   -0.006965793    0.016143937   -0.009155535
  37   H   :   -0.013191607    0.014678871    0.025001548
  38   O   :    0.001037871   -0.010291352    0.011524498
  39   H   :   -0.000628391   -0.000450096    0.013269751
  40   H   :   -0.004252828    0.005736283   -0.019745476
  41   O   :   -0.001732890   -0.026804928   -0.000989598
  42   H   :    0.000905302   -0.000047034   -0.016255344
  43   H   :    0.004359651    0.022765621    0.010355791
  44   O   :   -0.024127280    0.028141799    0.014399088
  45   H   :    0.009100001   -0.004576413   -0.002565446
  46   H   :    0.008133709   -0.018500741   -0.011017295
  47   O   :   -0.017385938   -0.022777327    0.013520150
  48   H   :   -0.002461477    0.020684465   -0.008215421
  49   H   :    0.013163824    0.003560996   -0.011893323
  50   O   :    0.033448188    0.004429361   -0.006001059
  51   H   :   -0.025498580   -0.008349586    0.007820464
  52   H   :   -0.012835669   -0.006659904   -0.007160426
  53   O   :   -0.009016860   -0.014129305   -0.024120802
  54   H   :    0.012239822    0.006499796    0.017295913
  55   H   :    0.003117091    0.011271570   -0.004937879
  56   O   :    0.007669424    0.008413437    0.007218872
  57   H   :   -0.016365685   -0.005145129   -0.011219420
  58   H   :    0.003575451   -0.007206469   -0.002515275
  59   O   :    0.000445014   -0.031024224    0.004605012
  60   H   :    0.000482727   -0.003192373   -0.017061538
  61   H   :   -0.009867512    0.016746197    0.017862086
  62   O   :    0.006102699    0.012593958   -0.003851051
  63   H   :    0.009402751   -0.001321128   -0.003200200
  64   H   :   -0.006209440   -0.011332309    0.003262152
  65   O   :   -0.012910989   -0.028938949    0.022231643
  66   H   :    0.003300235   -0.004670142   -0.002058091
  67   H   :    0.011003108    0.022644674   -0.009651985
  68   O   :   -0.003122488   -0.004379760   -0.009319794
  69   H   :   -0.009064977   -0.025945841   -0.000851004
  70   H   :    0.003946233    0.029222533   -0.003390425
  71   O   :    0.008425281    0.041266596    0.022885428
  72   H   :    0.008778800   -0.006403603   -0.023827664
  73   H   :   -0.007670498   -0.021740745   -0.003581253
  74   O   :   -0.025774412   -0.042211099   -0.024871322
  75   H   :    0.005665782    0.031899611    0.025426969
  76   H   :    0.025482632    0.015723170   -0.015398857
  77   O   :   -0.019681472    0.010356939    0.032537718
  78   H   :    0.001032022   -0.018880894   -0.022201697
  79   H   :    0.018047133    0.015612278   -0.013280577
  80   O   :    0.007429654   -0.044013146    0.027232383
  81   H   :   -0.006637349    0.028810507   -0.018214439
  82   H   :    0.006526292    0.002782936   -0.014684342
  83   O   :    0.013396112   -0.021839065   -0.012628603
  84   H   :    0.006349881    0.001608226    0.022144006
  85   H   :   -0.011956539    0.018670327    0.005996363
  86   O   :    0.024540122    0.005361499    0.014652000
  87   H   :   -0.003044378   -0.014226958    0.004385162
  88   H   :   -0.025803766   -0.002885974   -0.011296726
  89   O   :    0.012981398   -0.000902299   -0.022992063
  90   H   :   -0.013300490   -0.032542940    0.026845247
  91   H   :   -0.007400572    0.029452432    0.006968906
  92   O   :   -0.026231017    0.011690967   -0.011278897
  93   H   :    0.001424865    0.007916017    0.008527545
  94   H   :    0.015745947   -0.002340421   -0.002545510
  95   O   :    0.025280811   -0.024995224    0.020553506
  96   H   :   -0.014499006    0.025437630   -0.018647793
  97   H   :    0.002277787   -0.005166965   -0.005764485
  98   O   :    0.005814385    0.020968146   -0.004101383
  99   H   :   -0.009523025   -0.002215913    0.003595391
 100   H   :   -0.001456130   -0.010534200    0.000051831
 101   Q   :   -0.222969636   -0.004764499   -0.142894708
 102   Q   :    0.246075372   -0.121244316   -0.068825017
 103   Q   :   -0.024867596    0.122070731    0.220492363
 104   Q   :    0.223360186   -0.094773264    0.122376072
 105   Q   :    0.044324862    0.233676252   -0.187488681
 106   Q   :   -0.267906922   -0.137729696    0.064851556
 107   Q   :    0.017920044    0.293714690    0.023246787
 108   Q   :   -0.004548438   -0.152956582    0.199766571
 109   Q   :   -0.022938470   -0.128201278   -0.223343939
 110   Q   :   -0.024020008   -0.301193085    0.102809042
 111   Q   :   -0.226269236    0.166316528   -0.033913536
 112   Q   :    0.254296133    0.126885478   -0.069134495
 113   Q   :   -0.170287419   -0.086112548    0.201369809
 114   Q   :    0.286617732    0.096079299    0.028248560
 115   Q   :   -0.116370430   -0.001476379   -0.236586711
 116   Q   :   -0.189564972    0.197018208    0.053614584
 117   Q   :    0.181101259   -0.039286775   -0.195523144
 118   Q   :    0.015228063   -0.152431753    0.139210497
 119   Q   :    0.131049189   -0.155264700    0.196657305
 120   Q   :   -0.255828868   -0.042422432   -0.061776085
 121   Q   :    0.138230596    0.200593517   -0.135187019
 122   Q   :    0.154038070    0.118411338   -0.196490585
 123   Q   :   -0.261617021    0.126155551    0.100482072
 124   Q   :    0.111836107   -0.245791975    0.104629053
 125   Q   :   -0.006506496    0.190630597    0.222030671
 126   Q   :   -0.073842222   -0.290144689    0.039975100
 127   Q   :    0.078875916    0.089929721   -0.255030761
 128   Q   :    0.137641675    0.044509041    0.316418311
 129   Q   :   -0.290378089    0.148712983   -0.025658341
 130   Q   :    0.155128362   -0.196592097   -0.292724959
 131   Q   :   -0.187415115   -0.241121377   -0.025968108
 132   Q   :    0.098139953    0.156852337   -0.206767522
 133   Q   :    0.086030213    0.079614904    0.234055057
 134   Q   :    0.039684055    0.093590704   -0.277491060
 135   Q   :   -0.228047169    0.109477007    0.187073371
 136   Q   :    0.199086789   -0.199091645    0.097706061
 137   Q   :   -0.141417634    0.244444751    0.072055417
 138   Q   :    0.161788155   -0.027525039   -0.224520508
 139   Q   :   -0.028582179   -0.211294970    0.153392953
 140   Q   :   -0.271269839    0.007030253   -0.015449636
 141   Q   :    0.175520853   -0.133419949   -0.213961239
 142   Q   :    0.104507512    0.126262076    0.229404359
 143   Q   :    0.210624067   -0.001127766   -0.155205181
 144   Q   :   -0.232665185   -0.159858058    0.019587243
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 424   Q   :    0.063796785   -0.100361950   -0.195075595
 425   Q   :    0.031806755    0.153047668   -0.232218074
 426   Q   :   -0.240157603   -0.048889763    0.114842606
 427   Q   :    0.201072444   -0.104218654    0.109706490
 428   Q   :    0.131488019   -0.140145674   -0.179767287
 429   Q   :   -0.027131597    0.275971050   -0.004989945
 430   Q   :   -0.097154627   -0.134167618    0.196561495
 431   Q   :   -0.006218609   -0.251846443    0.129091889
 432   Q   :    0.037988574    0.261127104    0.121643543
 433   Q   :   -0.031435553   -0.010963498   -0.238753752
 434   Q   :   -0.002020584   -0.290273779    0.006263152
 435   Q   :    0.069126719    0.163911250    0.209428663
 436   Q   :   -0.073849510    0.118014654   -0.215359662
 437   Q   :   -0.125486747   -0.173583595   -0.206435191
 438   Q   :   -0.132336962    0.180362162    0.171728543
 439   Q   :    0.256008637    0.003025268    0.041840083
 440   Q   :   -0.288448793   -0.019664269    0.094858809
 441   Q   :    0.198032277   -0.186735947    0.096811771
 442   Q   :    0.099054818    0.212575321   -0.187636935
 443   Q   :   -0.140187837    0.198112960    0.223300581
 444   Q   :   -0.080159216   -0.007143641   -0.271656563
 445   Q   :    0.226689577   -0.186966017    0.051855710
 446   Q   :   -0.226994852    0.037674983   -0.008574305
 447   Q   :    0.160344593   -0.161846035    0.159089940
 448   Q   :    0.072926714    0.122562850   -0.143888992
 449   Q   :   -0.022784294    0.087682460   -0.269023078
 450   Q   :   -0.206614945    0.029629602    0.166628848
 451   Q   :    0.227819922   -0.121226393    0.099961630
 452   Q   :   -0.040467706    0.155557309   -0.169079468
 453   Q   :   -0.153448896   -0.222277433    0.086781690
 454   Q   :    0.199577244    0.070766220    0.094261138
 455   Q   :   -0.095103109   -0.190927613   -0.150344752
 456   Q   :   -0.141972071    0.149328629    0.152995681
 457   Q   :    0.247791603    0.042090887   -0.002190806
 458   Q   :    0.168121764   -0.146791980    0.203871132
 459   Q   :   -0.203810871   -0.115595808   -0.115682514
 460   Q   :    0.039847366    0.276171822   -0.089926246
 461   Q   :    0.024757915    0.042090169   -0.294321737
 462   Q   :    0.187733130    0.168532378    0.195853218
 463   Q   :   -0.213891340   -0.208554493    0.100454711
 464   Q   :   -0.236042667   -0.150008152    0.103508067
 465   Q   :    0.153904069   -0.080632592   -0.222640514
 466   Q   :    0.069475624    0.237747856    0.118043679
 467   Q   :    0.226244784    0.010360172   -0.112472482
 468   Q   :   -0.130147943    0.165662951    0.173199893
 469   Q   :   -0.091979138   -0.169850372   -0.067329708
 470   Q   :    0.034041075   -0.094644267   -0.252700644
 471   Q   :    0.209869855    0.100946512    0.162075485
 472   Q   :   -0.237340581   -0.009187150    0.097914581
 473   Q   :   -0.159280635    0.181551245    0.155406179
 474   Q   :    0.267935095   -0.043161937    0.033671257
 475   Q   :   -0.107760215   -0.135328106   -0.193351477
 476   Q   :   -0.198759957   -0.243553431   -0.013233705
 477   Q   :   -0.054492679    0.225717886    0.176241688
 478   Q   :    0.250440546    0.010045488   -0.164422569
 479   Q   :    0.248960500    0.019678496   -0.120164239
 480   Q   :   -0.220770405   -0.070552869   -0.149127552
 481   Q   :   -0.029711029    0.044346409    0.256439649
 482   Q   :    0.097798119    0.134221933    0.255624910
 483   Q   :   -0.119927667    0.121583471   -0.201305933
 484   Q   :    0.013954348   -0.257411497   -0.040861623
 485   Q   :    0.255932782    0.030401282   -0.099591254
 486   Q   :   -0.211208097    0.136420322   -0.053290634
 487   Q   :   -0.036791044   -0.162858264    0.151322707
 488   Q   :    0.173995060   -0.001057693    0.195284861
 489   Q   :   -0.018416776   -0.153789080   -0.192025940
 490   Q   :   -0.167268436    0.137297787   -0.008271935
 491   Q   :   -0.063437635   -0.182671091    0.244790008
 492   Q   :    0.262587807    0.109794583   -0.050655760
 493   Q   :   -0.203317842    0.073846812   -0.193396314
 494   Q   :    0.088859535   -0.197864234    0.135145833
 495   Q   :   -0.143454204    0.212308672    0.077476213
 496   Q   :    0.045309304   -0.011581137   -0.209217510
 497   Q   :   -0.235407140    0.139347798   -0.079691097
 498   Q   :    0.240261239    0.094973134   -0.019619481
 499   Q   :   -0.006789601   -0.224482319    0.098695972
 500   Q   :   -0.138338555    0.157145476   -0.188179303
 501   Q   :    0.005081731   -0.306985074   -0.002685774
 502   Q   :    0.137242023    0.150109043    0.194557459
 503   Q   :    0.116714528    0.213565285    0.118838612
 504   Q   :   -0.301641164   -0.046199975    0.006780633
 505   Q   :    0.175031563   -0.164824282   -0.128953215
 506   Q   :    0.138486937    0.145121218    0.207670775
 507   Q   :    0.012810503    0.040327053   -0.286969272
 508   Q   :   -0.157124666   -0.187463017    0.083952608
 509   Q   :    0.166226116    0.193291702    0.035017003
 510   Q   :   -0.241886681    0.043271163   -0.105529896
 511   Q   :    0.072594458   -0.235131575    0.064217827
 512   Q   :   -0.185872281    0.081016130   -0.152560645
 513   Q   :    0.084738210   -0.274555491    0.030086170
 514   Q   :    0.106215634    0.176720871    0.128576978
 515   Q   :    0.211464887   -0.217020178    0.008673701
 516   Q   :    0.046500021    0.287441356    0.016933422
 517   Q   :   -0.262655834   -0.060757437   -0.039402061
 518   Q   :    0.282050608   -0.031807002    0.031654408
 519   Q   :   -0.139371083    0.262121067   -0.078758069
 520   Q   :   -0.148209946   -0.230451103    0.051484228
 521   Q   :    0.149079174    0.063942767    0.262940151
 522   Q   :    0.114091575    0.055412954   -0.234586758
 523   Q   :   -0.260483018   -0.121617321   -0.025711032
 524   Q   :    0.025019889   -0.284638150   -0.081794574
 525   Q   :    0.211009306    0.213748743   -0.082599610
 526   Q   :   -0.228544542    0.072073103    0.153982286
 527   Q   :   -0.007996646    0.297853138    0.079358577
 528   Q   :    0.249212743   -0.140126219    0.014482434
 529   Q   :   -0.243159643   -0.158093775   -0.087765710
 530   Q   :    0.033444648    0.251857816   -0.089443511
 531   Q   :   -0.145506124   -0.232069907   -0.152414781
 532   Q   :    0.102491442   -0.025931850    0.238544578
 533   Q   :    0.040192509    0.237484707    0.061933718
 534   Q   :    0.166155342   -0.168590475   -0.066708132
 535   Q   :   -0.198066294   -0.062280828    0.015476541
 536   Q   :    0.255368299    0.002987228   -0.116065598
 537   Q   :   -0.061693837   -0.005735382    0.271977521
 538   Q   :   -0.194241770    0.025206762   -0.155468466
 539   Q   :   -0.120295803   -0.237146873   -0.059062174
 540   Q   :    0.032389917    0.094122707    0.253552445
 541   Q   :    0.086562075    0.134128460   -0.178464227
 542   Q   :    0.182186446    0.189075050   -0.022188956
 543   Q   :    0.026730268   -0.252900343    0.094339880
 544   Q   :   -0.201125602    0.061567346   -0.075037723
 545   Q   :   -0.073502135    0.167779135   -0.198048592
 546   Q   :    0.253058708   -0.051666219    0.091427651
 547   Q   :   -0.170484200   -0.113025529    0.097588362
 548   Q   :    0.216791920   -0.182752325   -0.134222895
 549   Q   :    0.082409744    0.126476499    0.251702765
 550   Q   :   -0.302591174    0.054208984   -0.117694489
 551   Q   :    0.046721873   -0.219666863    0.156346013
 552   Q   :   -0.199101755    0.247290648    0.070360540
 553   Q   :    0.163637804   -0.020436153   -0.239132494
 554   Q   :   -0.223593831   -0.162196145    0.065729060
 555   Q   :    0.032093360    0.266176510    0.173566628
 556   Q   :    0.187402641   -0.105920805   -0.229267523
 557   Q   :    0.100970987    0.026088910    0.279502984
 558   Q   :    0.147989789    0.008666942   -0.219088524
 559   Q   :   -0.239683740   -0.034685892   -0.061439042
 560   Q   :   -0.136841221   -0.084082060    0.239107696
 561   Q   :   -0.062147005    0.220000309   -0.179593099
 562   Q   :    0.219293153   -0.138678682   -0.047326236
 563   Q   :   -0.124626309    0.078415110    0.242770446
 564   Q   :    0.079864801    0.126588823   -0.174512855
 565   Q   :    0.041310562   -0.207502385   -0.068390343
 566   Q   :   -0.300500311    0.017461382    0.035556001
 567   Q   :    0.125344478   -0.214132289   -0.154704813
 568   Q   :    0.188968994    0.188846989    0.114132413
 569   Q   :   -0.299431224    0.097243223   -0.013960863
 570   Q   :    0.217029390    0.162246522    0.105237544
 571   Q   :    0.088301641   -0.258612251   -0.093998566
 572   Q   :   -0.054176276   -0.185107880   -0.198560757
 573   Q   :   -0.093169299    0.284423664   -0.006160069
 574   Q   :    0.149125436   -0.093896669    0.204463839
 575   Q   :    0.260850185   -0.041378915   -0.075674734
 576   Q   :   -0.129367612    0.160693052    0.153120436
 577   Q   :   -0.124490199   -0.126754712   -0.082274422
 578   Q   :   -0.246294845   -0.033609591    0.093341855
 579   Q   :    0.105713399    0.048073150   -0.277418002
 580   Q   :    0.140503946   -0.022520715    0.173864196
 581   Q   :    0.072105284    0.239644546    0.144487329
 582   Q   :   -0.251935180   -0.146994744    0.058371082
 583   Q   :    0.176255507   -0.107790343   -0.195489529
 584   Q   :    0.207220879    0.137268683    0.122747625
 585   Q   :   -0.093378549    0.017832973   -0.286110669
 586   Q   :   -0.120166973   -0.149674279    0.161485927
 587   Q   :   -0.151199170    0.211830420   -0.018828582
 588   Q   :   -0.087736670   -0.268005436    0.091320179
 589   Q   :    0.238812211    0.041400453   -0.077437706
 590   Q   :   -0.039547461   -0.140776872    0.255575092
 591   Q   :    0.131975010    0.249481387   -0.014896763
 592   Q   :   -0.088310589   -0.121923421   -0.233841036
 593   Q   :    0.142087377    0.023611911    0.251142169
 594   Q   :    0.011792970   -0.208107482   -0.209316689
 595   Q   :   -0.160308458    0.185098546   -0.044178836
 596   Q   :    0.023567571   -0.101534368   -0.258375854
 597   Q   :    0.213954199    0.019480234    0.201568171
 598   Q   :   -0.243208961    0.076232429    0.054149901
 599   Q   :    0.099150466   -0.041681569   -0.303697679
 600   Q   :   -0.025388436    0.264198896    0.120036953
 601   Q   :   -0.081649115   -0.225828842    0.179250941
 602   Q   :    0.177939794   -0.143149288    0.066275471
 603   Q   :    0.011795427    0.265364308   -0.063667327
 604   Q   :   -0.188165130   -0.115309870    0.003738208
 605   Q   :    0.046150495   -0.017944950    0.271398785
 606   Q   :    0.199595737   -0.030475985   -0.205326180
 607   Q   :   -0.241206176    0.054179579   -0.062235267
 608   Q   :   -0.164375452    0.137329394   -0.163679108
 609   Q   :    0.225758056   -0.124794179   -0.075536937
 610   Q   :   -0.063624021   -0.010651737    0.231481655
 611   Q   :    0.004460607   -0.274604145   -0.058990495
 612   Q   :    0.199314454    0.185284379   -0.066769073
 613   Q   :   -0.201107387    0.093890142    0.126230925
 614   Q   :    0.179245883    0.085640250    0.209650151
 615   Q   :   -0.057091169    0.120958566   -0.230110005
 616   Q   :   -0.123843685   -0.207310478    0.021094395
 617   Q   :    0.172820431    0.205151237    0.066654493
 618   Q   :    0.078391449   -0.238115402   -0.120002846
 619   Q   :   -0.249316240    0.031427205    0.041778704
 620   Q   :   -0.243197042   -0.145173498    0.041231214
 621   Q   :    0.102098449    0.218004887    0.157052720
 622   Q   :    0.135057108   -0.074822189   -0.189207474
 623   Q   :   -0.217634685   -0.150699661    0.118212124
 624   Q   :    0.261219280   -0.103453807   -0.066478347
 625   Q   :   -0.032097819    0.262863562   -0.050895063
 626   Q   :   -0.015114142   -0.155039067   -0.192269354
 627   Q   :   -0.176601860    0.046339282    0.212614425
 628   Q   :    0.184100542    0.105740758   -0.017848133
 629   Q   :    0.294041403   -0.000531100    0.014132049
 630   Q   :   -0.164284476    0.263809604    0.002354194
 631   Q   :   -0.130497765   -0.255160917   -0.009581770

Difference to translation invariance:
           :    0.0003484442    0.0006452745   -0.0002191467

Difference to rotation invariance:
           :   -0.0145196729    0.0119564788    0.0099251292

Norm of the cartesian gradient     ...    6.4185398170
RMS gradient                       ...    0.1475234067
MAX gradient                       ...    0.3605578659

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

Total SCF gradient time            ...      177.305 sec

One electron gradient       ....      25.871 sec  ( 14.6%)
RI-J Coulomb gradient       ....       9.531 sec  (  5.4%)
COSX gradient               ....     106.686 sec  ( 60.2%)
XC gradient                 ....      14.726 sec  (  8.3%)

Maximum memory used throughout the entire SCFGRAD-calculation: 720.3 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                                         ... final080.orca.gbw
Electron density                                ... final080.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (22.017128, 21.156782 21.431711)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.06987      -1.19568       1.77809
Nuclear contribution   :      6.27021       4.66684      -4.21793
                        -----------------------------------------
Total Dipole Moment    :      6.34007       3.47116      -2.43983
                        -----------------------------------------
Magnitude (a.u.)       :      7.62878
Magnitude (Debye)      :     19.39082



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001962     0.001788     0.001350 
Rotational constants in MHz :    58.830294    53.592087    40.459925 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     7.275270    -2.284825     0.219879 
x,y,z [Debye]:    18.492266    -5.807562     0.558888 

 

Timings for individual modules:

Sum of individual times         ...      760.182 sec (=  12.670 min)
GTO integral calculation        ...       12.475 sec (=   0.208 min)   1.6 %
SCF iterations                  ...      565.859 sec (=   9.431 min)  74.4 %
SCF Gradient evaluation         ...      181.847 sec (=   3.031 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 12 minutes 47 seconds 568 msec
