
                                 *****************
                                 * 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 = final026.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.83  12.7  12.23  #1
| 28>   H  11.54  13.56  12.29  #2
| 29>   H  10.81  12.02  13.07  #3
| 30>   C  11.26  11.89  11.03  #4
| 31>   H  11.13  12.38  10.09  #5
| 32>   H  12.35  11.66  11.1  #6
| 33>   C  10.48  10.61  10.91  #7
| 34>   H  9.45  10.81  10.67  #8
| 35>   H  10.53  10.15  11.86  #9
| 36>   C  11.03  9.78  9.72  #10
| 37>   H  12.08  9.86  9.72  #11
| 38>   H  10.58  10.07  8.73  #12
| 39>   O  10.76  8.38  9.87  #13
| 40>   H  10.88  7.95  8.98  #14
| 41>   O  9.59  13.16  11.99  #15
| 42>   H  9.65  13.85  11.28  #16
| 43>   O  13.19  14.08  8.91  #17
| 44>   H  13.42  14.32  9.82  #18
| 45>   H  12.24  14.21  8.79  #19
| 46>   O  9.58  8.92  14.18  #20
| 47>   H  8.81  9.3  13.74  #21
| 48>   H  9.24  8.74  15.07  #22
| 49>   O  9.28  13.84  15.61  #23
| 50>   H  9.17  13.86  16.56  #24
| 51>   H  10.22  13.59  15.48  #25
| 52>   O  11.03  16.65  10.13  #26
| 53>   H  11.59  16.33  10.91  #27
| 54>   H  10.27  16.12  9.93  #28
| 55>   O  14.34  9.58  9.92  #29
| 56>   H  14.47  10.04  9.05  #30
| 57>   H  15.26  9.3  10.02  #31
| 58>   O  13.49  8.36  6.94  #32
| 59>   H  13.63  7.97  6.06  #33
| 60>   H  12.55  8.32  7.11  #34
| 61>   O  14.95  12.03  11.4  #35
| 62>   H  15.12  11.98  12.36  #36
| 63>   H  14.66  11.16  11.26  #37
| 64>   O  10.73  14  7.36  #38
| 65>   H  10.95  13.22  6.87  #39
| 66>   H  11.14  14.78  7.04  #40
| 67>   O  16.1  9.72  7.17  #41
| 68>   H  15.35  9.17  7.38  #42
| 69>   H  16.71  9.48  7.9  #43
| 70>   O  10.98  7.51  6.21  #44
| 71>   H  11.43  7.31  5.37  #45
| 72>   H  10.32  6.82  6.3  #46
| 73>   O  7.3  11.93  15.85  #47
| 74>   H  8.14  12.1  15.42  #48
| 75>   H  7.57  11.77  16.72  #49
| 76>   O  9.84  16.94  15.61  #50
| 77>   H  9.42  16.14  15.81  #51
| 78>   H  9.31  17.33  14.89  #52
| 79>   O  13.28  18.64  8.92  #53
| 80>   H  13.78  18  8.43  #54
| 81>   H  12.76  18.09  9.42  #55
| 82>   O  13.08  15.04  14.08  #56
| 83>   H  13.64  15.02  13.28  #57
| 84>   H  13.71  15.26  14.75  #58
| 85>   O  13.31  7.07  4.48  #59
| 86>   H  13.9  6.34  4.45  #60
| 87>   H  13.53  7.63  3.7  #61
| 88>   O  12.03  12.78  15.43  #62
| 89>   H  12.26  11.89  15.05  #63
| 90>   H  12.48  13.53  14.92  #64
| 91>   O  9.36  7.49  16.55  #65
| 92>   H  9.58  7.79  17.44  #66
| 93>   H  8.52  6.93  16.66  #67
| 94>   O  14.68  16.67  7.66  #68
| 95>   H  15.29  16.43  6.94  #69
| 96>   H  14.56  15.82  8.13  #70
| 97>   O  9.64  19.06  11.2  #71
| 98>   H  9.29  19.65  10.44  #72
| 99>   H  10.31  18.42  10.83  #73
|100>   O  6.93  15.27  14.46  #74
|101>   H  7.59  14.61  14.71  #75
|102>   H  7.45  15.93  13.99  #76
|103>   O  6.77  12.26  12.75  #77
|104>   H  6.94  11.94  13.64  #78
|105>   H  7.63  12.55  12.38  #79
|106>   O  8.93  11.62  7.61  #80
|107>   H  9.05  12.57  7.4  #81
|108>   H  9.13  11.14  6.86  #82
|109>   O  8.36  14.54  18.14  #83
|110>   H  7.49  14.82  17.7  #84
|111>   H  8.76  15.32  18.51  #85
|112>   O  14.62  6.06  8.44  #86
|113>   H  14.38  6.7  7.83  #87
|114>   H  14.19  6.28  9.25  #88
|115>   O  7.51  9.72  12.63  #89
|116>   H  7.1  10.58  12.39  #90
|117>   H  7.5  9.06  11.94  #91
|118>   O  14.06  14.67  11.42  #92
|119>   H  14.39  13.84  11.72  #93
|120>   H  14.84  15.27  11.41  #94
|121>   O  11.51  16.86  12.76  #95
|122>   H  10.83  17.24  13.35  #96
|123>   H  11.93  16.2  13.25  #97
|124>   O  13  6.15  10.98  #98
|125>   H  12.27  6.11  10.33  #99
|126>   H  13.03  7.12  10.99  #100
|127>   O  12.43  10.13  14.59  #101
|128>   H  11.53  9.87  14.39  #102
|129>   H  12.91  9.94  13.79  #103
|130>   O  10.75  5.28  9.13  #104
|131>   H  10.07  5.3  8.46  #105
|132>   H  10.2  4.78  9.8  #106
|133>   O  7.6  7.87  10.37  #107
|134>   H  8.52  8.01  10.3  #108
|135>   H  7.41  6.88  10.17  #109
|136>   O  8.66  14.9  9.45  #110
|137>   H  7.78  15.03  9.09  #111
|138>   H  9.13  14.54  8.69  #112
|139>   O  13.76  11.18  7.55  #113
|140>   H  13.7  12.13  7.77  #114
|141>   H  14.59  11.14  7.06  #115
|142>   O  10.38  6.98  12.7  #116
|143>   H  9.9  7.74  13.07  #117
|144>   H  10.97  7.38  12.03  #118
|145>   Q  0.6645  11.82$  2.1$  14.79$
|146>   Q  0.6645  11.42$  3.6$  14.56$
|147>   Q  -1.3290  11.81$  2.94$  14.96$
|148>   Q  0.6645  13.33$  20.33$  7.59$
|149>   Q  0.6645  13.79$  21.69$  8.15$
|150>   Q  -1.3290  13.65$  21.12$  7.52$
|151>   Q  0.6645  10.26$  8.85$  2.73$
|152>   Q  0.6645  10.5$  7.46$  2.07$
|153>   Q  -1.3290  10.15$  8.01$  2.66$
|154>   Q  0.6645  9.86$  0.94$  6.94$
|155>   Q  0.6645  10$  -0.59$  6.78$
|156>   Q  -1.3290  9.65$  0.17$  6.62$
|157>   Q  0.6645  4.25$  6.43$  8.4$
|158>   Q  0.6645  3.54$  5.17$  7.8$
|159>   Q  -1.3290  4.07$  5.84$  7.8$
|160>   Q  0.6645  13.05$  9.24$  16.5$
|161>   Q  0.6645  13.51$  9.34$  18.08$
|162>   Q  -1.3290  13.01$  9.12$  17.38$
|163>   Q  0.6645  2.47$  10.15$  14.63$
|164>   Q  0.6645  2.94$  9.28$  13.42$
|165>   Q  -1.3290  2.81$  9.45$  14.24$
|166>   Q  0.6645  8.59$  17.63$  12.41$
|167>   Q  0.6645  8.1$  18.41$  13.69$
|168>   Q  -1.3290  8.37$  17.71$  13.26$
|169>   Q  0.6645  17.56$  12.96$  7.02$
|170>   Q  0.6645  16.31$  12.96$  6.17$
|171>   Q  -1.3290  16.89$  13.31$  6.67$
|172>   Q  0.6645  20.62$  12.82$  11.7$
|173>   Q  0.6645  22.04$  12.18$  11.42$
|174>   Q  -1.3290  21.17$  12.25$  11.38$
|175>   Q  0.6645  5.66$  12.36$  15.46$
|176>   Q  0.6645  4.29$  11.61$  15.9$
|177>   Q  -1.3290  4.78$  12.3$  15.65$
|178>   Q  0.6645  16.07$  13.47$  14.12$
|179>   Q  0.6645  15.68$  12.13$  14.6$
|180>   Q  -1.3290  15.63$  12.76$  14.11$
|181>   Q  0.6645  18$  8.07$  9.33$
|182>   Q  0.6645  18.34$  9.54$  9.29$
|183>   Q  -1.3290  17.9$  8.86$  9.12$
|184>   Q  0.6645  7.69$  1.61$  10.9$
|185>   Q  0.6645  6.23$  1.86$  11.38$
|186>   Q  -1.3290  7.05$  1.62$  11.46$
|187>   Q  0.6645  15.14$  11.37$  4.76$
|188>   Q  0.6645  14.4$  12.7$  4.44$
|189>   Q  -1.3290  14.99$  12.18$  4.8$
|190>   Q  0.6645  17.04$  3.22$  6.88$
|191>   Q  0.6645  17.62$  2.93$  5.41$
|192>   Q  -1.3290  17.24$  3.39$  6.05$
|193>   Q  0.6645  7.85$  21.36$  6.62$
|194>   Q  0.6645  6.73$  20.42$  6.72$
|195>   Q  -1.3290  7.05$  21.13$  6.53$
|196>   Q  0.6645  13.09$  4.35$  7.21$
|197>   Q  0.6645  11.88$  4.27$  8.03$
|198>   Q  -1.3290  12.35$  4.06$  7.41$
|199>   Q  0.6645  2.2$  12.81$  12.41$
|200>   Q  0.6645  2.83$  12.75$  11.08$
|201>   Q  -1.3290  2.19$  12.83$  11.59$
|202>   Q  0.6645  18.66$  4.48$  6.31$
|203>   Q  0.6645  18.93$  5.28$  7.56$
|204>   Q  -1.3290  19.13$  5.01$  6.79$
|205>   Q  0.6645  19.79$  6.81$  11.9$
|206>   Q  0.6645  19.67$  6.02$  13.31$
|207>   Q  -1.3290  19.83$  6.69$  12.75$
|208>   Q  0.6645  8.9$  17.25$  19.82$
|209>   Q  0.6645  7.65$  16.95$  19.05$
|210>   Q  -1.3290  8.22$  16.85$  19.68$
|211>   Q  0.6645  17.76$  10.62$  1.16$
|212>   Q  0.6645  16.81$  10.21$  2.35$
|213>   Q  -1.3290  17.42$  10.69$  1.93$
|214>   Q  0.6645  12.76$  20.33$  18.27$
|215>   Q  0.6645  11.44$  21.14$  18.06$
|216>   Q  -1.3290  12.1$  20.66$  17.84$
|217>   Q  0.6645  7.02$  19.34$  15.63$
|218>   Q  0.6645  5.53$  18.83$  15.28$
|219>   Q  -1.3290  6.33$  19.15$  15.14$
|220>   Q  0.6645  6.06$  6.33$  18.87$
|221>   Q  0.6645  6.56$  7.66$  18.56$
|222>   Q  -1.3290  6.46$  7$  19.05$
|223>   Q  0.6645  2.61$  14.94$  16.82$
|224>   Q  0.6645  1.75$  16.22$  16.99$
|225>   Q  -1.3290  1.98$  15.48$  16.64$
|226>   Q  0.6645  10.97$  12.13$  19.97$
|227>   Q  0.6645  12.22$  12.92$  19.4$
|228>   Q  -1.3290  11.79$  12.33$  19.86$
|229>   Q  0.6645  18.49$  18.63$  12.22$
|230>   Q  0.6645  19.53$  19.66$  12.76$
|231>   Q  -1.3290  19.03$  18.96$  12.79$
|232>   Q  0.6645  12.82$  9.56$  2.08$
|233>   Q  0.6645  13.95$  8.83$  1.34$
|234>   Q  -1.3290  13.46$  8.98$  2$
|235>   Q  0.6645  9.45$  19.93$  15.8$
|236>   Q  0.6645  9.13$  18.66$  16.67$
|237>   Q  -1.3290  9.08$  19.48$  16.43$
|238>   Q  0.6645  15.18$  15.8$  4.15$
|239>   Q  0.6645  13.86$  15.01$  3.99$
|240>   Q  -1.3290  14.51$  15.49$  3.73$
|241>   Q  0.6645  8.45$  4.45$  2.46$
|242>   Q  0.6645  7.61$  5.63$  1.96$
|243>   Q  -1.3290  7.93$  4.86$  1.91$
|244>   Q  0.6645  4.91$  14.07$  12.16$
|245>   Q  0.6645  5.35$  15.03$  13.3$
|246>   Q  -1.3290  4.89$  14.78$  12.6$
|247>   Q  0.6645  19.71$  11.47$  10.27$
|248>   Q  0.6645  18.35$  11.77$  9.73$
|249>   Q  -1.3290  18.92$  11.28$  10.09$
|250>   Q  0.6645  11.95$  5.47$  18.04$
|251>   Q  0.6645  12.04$  6.62$  17.08$
|252>   Q  -1.3290  12.35$  6.03$  17.62$
|253>   Q  0.6645  3.38$  14.98$  8.58$
|254>   Q  0.6645  1.88$  15.04$  8.94$
|255>   Q  -1.3290  2.56$  14.78$  8.51$
|256>   Q  0.6645  13.01$  16.64$  3.49$
|257>   Q  0.6645  12.05$  16.95$  4.63$
|258>   Q  -1.3290  12.29$  16.91$  3.84$
|259>   Q  0.6645  7.54$  5.4$  15.85$
|260>   Q  0.6645  6.41$  5.23$  16.9$
|261>   Q  -1.3290  7.12$  5.57$  16.59$
|262>   Q  0.6645  13.03$  16.73$  6.78$
|263>   Q  0.6645  11.78$  17.58$  6.91$
|264>   Q  -1.3290  12.21$  16.9$  6.68$
|265>   Q  0.6645  19.23$  12.64$  13.89$
|266>   Q  0.6645  19.76$  13.96$  13.21$
|267>   Q  -1.3290  19.63$  13.37$  13.85$
|268>   Q  0.6645  8.82$  13$  3.73$
|269>   Q  0.6645  9.3$  11.61$  3.19$
|270>   Q  -1.3290  8.79$  12.26$  3.22$
|271>   Q  0.6645  18.28$  11.22$  17.33$
|272>   Q  0.6645  16.78$  11.34$  16.72$
|273>   Q  -1.3290  17.63$  11.39$  16.75$
|274>   Q  0.6645  5.75$  18.36$  11.9$
|275>   Q  0.6645  5.7$  16.86$  11.8$
|276>   Q  -1.3290  5.89$  17.63$  11.52$
|277>   Q  0.6645  16.74$  13.09$  17.61$
|278>   Q  0.6645  16.12$  13.18$  18.91$
|279>   Q  -1.3290  16.4$  13.51$  18.24$
|280>   Q  0.6645  0.88$  9.33$  11.61$
|281>   Q  0.6645  -0.41$  9.89$  10.93$
|282>   Q  -1.3290  0.06$  9.35$  11.39$
|283>   Q  0.6645  6.09$  16.45$  16.35$
|284>   Q  0.6645  5.48$  15.78$  17.51$
|285>   Q  -1.3290  6.07$  16.23$  17.15$
|286>   Q  0.6645  20.91$  10.39$  6.31$
|287>   Q  0.6645  19.66$  9.58$  5.61$
|288>   Q  -1.3290  20.2$  9.87$  6.25$
|289>   Q  0.6645  3.46$  7.35$  6.59$
|290>   Q  0.6645  3.46$  8.82$  6.19$
|291>   Q  -1.3290  3.19$  8.03$  6.16$
|292>   Q  0.6645  11.37$  17.28$  16.32$
|293>   Q  0.6645  11.91$  18.6$  16.76$
|294>   Q  -1.3290  11.95$  17.76$  16.67$
|295>   Q  0.6645  11.4$  9.4$  18.31$
|296>   Q  0.6645  10.5$  9.17$  19.49$
|297>   Q  -1.3290  10.68$  9.25$  18.68$
|298>   Q  0.6645  5.24$  16.26$  4.79$
|299>   Q  0.6645  4$  15.23$  4.85$
|300>   Q  -1.3290  4.42$  15.96$  4.74$
|301>   Q  0.6645  10.52$  1.05$  2.95$
|302>   Q  0.6645  10.38$  0.68$  4.44$
|303>   Q  -1.3290  10.33$  1.19$  3.76$
|304>   Q  0.6645  8.31$  5.69$  6.17$
|305>   Q  0.6645  9.46$  5.1$  5.59$
|306>   Q  -1.3290  9.09$  5.45$  6.22$
|307>   Q  0.6645  6.39$  13.23$  8.16$
|308>   Q  0.6645  7.44$  12.14$  8.56$
|309>   Q  -1.3290  6.71$  12.55$  8.63$
|310>   Q  0.6645  4.59$  8.85$  14.62$
|311>   Q  0.6645  6.2$  8.76$  14.27$
|312>   Q  -1.3290  5.44$  8.7$  14.76$
|313>   Q  0.6645  6.1$  10.8$  4.26$
|314>   Q  0.6645  6.98$  11.58$  3.23$
|315>   Q  -1.3290  6.26$  11.23$  3.55$
|316>   Q  0.6645  17.48$  14.7$  9.7$
|317>   Q  0.6645  18.45$  15.22$  8.68$
|318>   Q  -1.3290  18.1$  15.18$  9.43$
|319>   Q  0.6645  5.8$  20.13$  13.36$
|320>   Q  0.6645  4.49$  20.6$  12.63$
|321>   Q  -1.3290  5.26$  20.19$  12.69$
|322>   Q  0.6645  17.41$  6.59$  2.74$
|323>   Q  0.6645  17.33$  6.81$  4.27$
|324>   Q  -1.3290  17.69$  6.59$  3.56$
|325>   Q  0.6645  5.18$  12.49$  10.04$
|326>   Q  0.6645  5.47$  12.09$  11.47$
|327>   Q  -1.3290  4.99$  12.23$  10.82$
|328>   Q  0.6645  10.62$  5.49$  13.5$
|329>   Q  0.6645  9.49$  4.54$  14.05$
|330>   Q  -1.3290  10.27$  4.74$  13.8$
|331>   Q  0.6645  12.19$  19.82$  14.16$
|332>   Q  0.6645  12.58$  18.49$  14.83$
|333>   Q  -1.3290  12.73$  19.25$  14.44$
|334>   Q  0.6645  5.86$  0.93$  7.32$
|335>   Q  0.6645  4.76$  2.14$  7.31$
|336>   Q  -1.3290  5.41$  1.63$  7.59$
|337>   Q  0.6645  10.98$  1.37$  13.12$
|338>   Q  0.6645  12.26$  0.62$  13.16$
|339>   Q  -1.3290  11.47$  0.73$  13.35$
|340>   Q  0.6645  17.65$  18.99$  14.35$
|341>   Q  0.6645  17.02$  18.39$  15.5$
|342>   Q  -1.3290  17.01$  18.91$  14.88$
|343>   Q  0.6645  14.3$  12.81$  1.02$
|344>   Q  0.6645  15.76$  12.9$  1.47$
|345>   Q  -1.3290  15.14$  12.79$  0.91$
|346>   Q  0.6645  17.39$  16.26$  15.69$
|347>   Q  0.6645  17.39$  16.4$  17.15$
|348>   Q  -1.3290  17.26$  16.68$  16.38$
|349>   Q  0.6645  15.79$  6.58$  18.06$
|350>   Q  0.6645  14.41$  6.54$  17.27$
|351>   Q  -1.3290  15.24$  6.67$  17.38$
|352>   Q  0.6645  8.13$  5.16$  10.8$
|353>   Q  0.6645  9.33$  5.82$  11.57$
|354>   Q  -1.3290  8.89$  5.16$  11.21$
|355>   Q  0.6645  3.66$  12.88$  4.92$
|356>   Q  0.6645  3.7$  12.84$  6.44$
|357>   Q  -1.3290  3.72$  13.21$  5.69$
|358>   Q  0.6645  18.34$  2.79$  8.76$
|359>   Q  0.6645  17.15$  1.7$  8.9$
|360>   Q  -1.3290  17.52$  2.45$  8.73$
|361>   Q  0.6645  16.04$  17.23$  11.89$
|362>   Q  0.6645  16.94$  16.42$  11.13$
|363>   Q  -1.3290  16.36$  16.48$  11.66$
|364>   Q  0.6645  14.23$  2.05$  3.55$
|365>   Q  0.6645  14.47$  0.58$  3.87$
|366>   Q  -1.3290  14.66$  1.31$  3.54$
|367>   Q  0.6645  12.45$  2.2$  6.67$
|368>   Q  0.6645  12.6$  0.63$  6.61$
|369>   Q  -1.3290  12.25$  1.41$  6.44$
|370>   Q  0.6645  2.74$  11.51$  2.7$
|371>   Q  0.6645  4.12$  11.3$  3.53$
|372>   Q  -1.3290  3.42$  11.72$  3.18$
|373>   Q  0.6645  6.42$  15.28$  6.57$
|374>   Q  0.6645  6.04$  13.82$  6.21$
|375>   Q  -1.3290  6.49$  14.43$  6.58$
|376>   Q  0.6645  20.69$  14.56$  8.45$
|377>   Q  0.6645  20.84$  13.62$  9.68$
|378>   Q  -1.3290  20.95$  13.84$  8.87$
|379>   Q  0.6645  17.33$  15.38$  13.34$
|380>   Q  0.6645  18.2$  14.61$  14.27$
|381>   Q  -1.3290  17.51$  15.02$  14.07$
|382>   Q  0.6645  12.36$  2.46$  4.56$
|383>   Q  0.6645  12.51$  3.1$  3.2$
|384>   Q  -1.3290  12.72$  2.95$  3.97$
|385>   Q  0.6645  11.28$  15.58$  1.18$
|386>   Q  0.6645  11.43$  16.04$  2.6$
|387>   Q  -1.3290  11.16$  15.5$  2$
|388>   Q  0.6645  12.95$  2.04$  8.63$
|389>   Q  0.6645  13.89$  2.31$  9.75$
|390>   Q  -1.3290  13.58$  1.85$  9.14$
|391>   Q  0.6645  12.69$  16.82$  21.67$
|392>   Q  0.6645  11.66$  15.87$  20.77$
|393>   Q  -1.3290  12.3$  16.05$  21.38$
|394>   Q  0.6645  17.97$  19.35$  10.2$
|395>   Q  0.6645  18.46$  17.96$  9.79$
|396>   Q  -1.3290  18.11$  18.53$  10.29$
|397>   Q  0.6645  8.39$  7.41$  3.46$
|398>   Q  0.6645  7.02$  7.75$  2.96$
|399>   Q  -1.3290  7.59$  7.31$  3.34$
|400>   Q  0.6645  6.94$  9.63$  20.97$
|401>   Q  0.6645  7.24$  8.22$  20.38$
|402>   Q  -1.3290  7.32$  8.85$  20.95$
|403>   Q  0.6645  2.5$  18.69$  6.56$
|404>   Q  0.6645  3.16$  17.3$  6.16$
|405>   Q  -1.3290  2.9$  17.93$  6.69$
|406>   Q  0.6645  6.5$  8.78$  1.06$
|407>   Q  0.6645  6.2$  9.81$  2.1$
|408>   Q  -1.3290  6.1$  9.1$  1.73$
|409>   Q  0.6645  3$  12.52$  14.54$
|410>   Q  0.6645  1.53$  12.81$  14.8$
|411>   Q  -1.3290  2.19$  12.46$  14.4$
|412>   Q  0.6645  16.89$  15.31$  5.81$
|413>   Q  0.6645  17.1$  16.83$  5.52$
|414>   Q  -1.3290  16.72$  16.07$  5.47$
|415>   Q  0.6645  1.88$  11.43$  7.56$
|416>   Q  0.6645  2.56$  12.55$  8.45$
|417>   Q  -1.3290  2.48$  11.8$  8.06$
|418>   Q  0.6645  8.39$  4.9$  17.88$
|419>   Q  0.6645  8.97$  4.8$  19.23$
|420>   Q  -1.3290  8.85$  4.52$  18.44$
|421>   Q  0.6645  15.94$  8.96$  4.85$
|422>   Q  0.6645  15.02$  9.12$  3.55$
|423>   Q  -1.3290  15.7$  9.24$  4.07$
|424>   Q  0.6645  9.01$  10.55$  18.14$
|425>   Q  0.6645  8.48$  11.76$  18.95$
|426>   Q  -1.3290  8.45$  11.15$  18.34$
|427>   Q  0.6645  8.38$  14.71$  5.5$
|428>   Q  0.6645  8.57$  15.1$  3.96$
|429>   Q  -1.3290  8.65$  14.62$  4.67$
|430>   Q  0.6645  3.74$  13.79$  18.39$
|431>   Q  0.6645  4.62$  13.65$  17.11$
|432>   Q  -1.3290  4.29$  14.05$  17.79$
|433>   Q  0.6645  11.29$  5.73$  0.3$
|434>   Q  0.6645  9.77$  5.95$  -0.02$
|435>   Q  -1.3290  10.58$  6.18$  0.2$
|436>   Q  0.6645  2.66$  8.15$  8.59$
|437>   Q  0.6645  4.04$  8.89$  8.78$
|438>   Q  -1.3290  3.48$  8.25$  8.84$
|439>   Q  0.6645  5.49$  19.24$  8.43$
|440>   Q  0.6645  4.66$  18.96$  7.25$
|441>   Q  -1.3290  5.37$  18.93$  7.69$
|442>   Q  0.6645  12.79$  13.08$  17.43$
|443>   Q  0.6645  13.97$  13.96$  17.81$
|444>   Q  -1.3290  13.24$  13.59$  17.93$
|445>   Q  0.6645  13.58$  3.86$  15.16$
|446>   Q  0.6645  14.93$  3.51$  15.49$
|447>   Q  -1.3290  14.35$  4.06$  15.29$
|448>   Q  0.6645  2.94$  9.9$  17.43$
|449>   Q  0.6645  4.48$  10.01$  17.59$
|450>   Q  -1.3290  3.72$  10.3$  17.44$
|451>   Q  0.6645  16.38$  13.14$  3.54$
|452>   Q  0.6645  17.55$  12.69$  2.69$
|453>   Q  -1.3290  16.95$  13.24$  2.96$
|454>   Q  0.6645  14.79$  8.59$  13.95$
|455>   Q  0.6645  15.24$  9.35$  12.63$
|456>   Q  -1.3290  14.68$  8.92$  13.14$
|457>   Q  0.6645  7.73$  12.83$  1.5$
|458>   Q  0.6645  6.96$  13.86$  0.66$
|459>   Q  -1.3290  7.23$  13.12$  0.84$
|460>   Q  0.6645  9.31$  15.99$  2.26$
|461>   Q  0.6645  7.76$  16.19$  1.87$
|462>   Q  -1.3290  8.47$  16.18$  2.38$
|463>   Q  0.6645  7$  2.99$  7.75$
|464>   Q  0.6645  8.28$  3.78$  7.31$
|465>   Q  -1.3290  7.76$  3.36$  7.83$
|466>   Q  0.6645  10.39$  19.09$  19.12$
|467>   Q  0.6645  11.2$  18.51$  20.43$
|468>   Q  -1.3290  10.6$  18.54$  19.79$
|469>   Q  0.6645  4.49$  3.11$  10.74$
|470>   Q  0.6645  4.77$  2.14$  9.45$
|471>   Q  -1.3290  4.62$  2.37$  10.29$
|472>   Q  0.6645  14.82$  5.36$  13.84$
|473>   Q  0.6645  15.15$  6.63$  12.87$
|474>   Q  -1.3290  15.29$  5.85$  13.29$
|475>   Q  0.6645  12.61$  3.61$  0.8$
|476>   Q  0.6645  11.34$  2.83$  1.06$
|477>   Q  -1.3290  11.85$  3.49$  1.09$
|478>   Q  0.6645  10.5$  4.62$  3.8$
|479>   Q  0.6645  9.81$  3.21$  3.87$
|480>   Q  -1.3290  9.83$  4.08$  3.82$
|481>   Q  0.6645  16.59$  5.71$  8.95$
|482>   Q  0.6645  17.84$  5.35$  9.56$
|483>   Q  -1.3290  17.39$  5.76$  9.01$
|484>   Q  0.6645  13.49$  2.96$  12.18$
|485>   Q  0.6645  13.72$  4.38$  11.58$
|486>   Q  -1.3290  13.64$  3.52$  11.56$
|487>   Q  0.6645  3.29$  5.13$  10.5$
|488>   Q  0.6645  3.95$  4.86$  11.78$
|489>   Q  -1.3290  3.87$  4.84$  10.98$
|490>   Q  0.6645  11.43$  13.86$  3.6$
|491>   Q  0.6645  11.92$  12.94$  4.66$
|492>   Q  -1.3290  12$  13.48$  4.02$
|493>   Q  0.6645  14.47$  0.55$  13.28$
|494>   Q  0.6645  14.2$  0.4$  11.7$
|495>   Q  -1.3290  14.08$  0.67$  12.5$
|496>   Q  0.6645  15.54$  15.9$  19.47$
|497>   Q  0.6645  15.14$  16.28$  18.14$
|498>   Q  -1.3290  15.39$  16.46$  18.89$
|499>   Q  0.6645  9.71$  9.23$  5.21$
|500>   Q  0.6645  8.34$  9.72$  4.91$
|501>   Q  -1.3290  9.15$  9.82$  5.12$
|502>   Q  0.6645  8.52$  12.96$  21.12$
|503>   Q  0.6645  8.94$  13.57$  19.72$
|504>   Q  -1.3290  8.93$  13.01$  20.37$
|505>   Q  0.6645  3.32$  17.96$  16.41$
|506>   Q  0.6645  3.6$  17.19$  15.08$
|507>   Q  -1.3290  3.72$  17.8$  15.65$
|508>   Q  0.6645  11.37$  2.81$  11.69$
|509>   Q  0.6645  10$  3.32$  12.04$
|510>   Q  -1.3290  10.57$  2.73$  11.82$
|511>   Q  0.6645  20.07$  12.69$  7.84$
|512>   Q  0.6645  19.42$  11.24$  7.52$
|513>   Q  -1.3290  19.58$  12.1$  7.41$
|514>   Q  0.6645  5.59$  20.66$  10.74$
|515>   Q  0.6645  5.42$  21.59$  9.41$
|516>   Q  -1.3290  5.61$  20.87$  9.88$
|517>   Q  0.6645  19.36$  12.42$  5.49$
|518>   Q  0.6645  18.4$  13.3$  4.54$
|519>   Q  -1.3290  19.09$  12.83$  4.75$
|520>   Q  0.6645  6.54$  10.27$  8.72$
|521>   Q  0.6645  6.41$  8.92$  9.24$
|522>   Q  -1.3290  6.12$  9.58$  8.85$
|523>   Q  0.6645  6.49$  7.99$  5.92$
|524>   Q  0.6645  6.42$  8.85$  7.15$
|525>   Q  -1.3290  6.47$  8.73$  6.29$
|526>   Q  0.6645  1.95$  7.63$  14.14$
|527>   Q  0.6645  1.31$  6.56$  13.35$
|528>   Q  -1.3290  1.62$  6.86$  14.07$
|529>   Q  0.6645  13.24$  11.18$  19.43$
|530>   Q  0.6645  14.8$  10.91$  19.74$
|531>   Q  -1.3290  14.05$  10.9$  19.29$
|532>   Q  0.6645  10.05$  19.07$  7.86$
|533>   Q  0.6645  10.04$  18.75$  6.41$
|534>   Q  -1.3290  10.4$  19$  7.12$
|535>   Q  0.6645  16.8$  6.21$  14.42$
|536>   Q  0.6645  17.8$  7.22$  13.74$
|537>   Q  -1.3290  17.41$  6.81$  14.4$
|538>   Q  0.6645  10.85$  10.09$  1.09$
|539>   Q  0.6645  11.49$  11.4$  1.49$
|540>   Q  -1.3290  11.21$  10.62$  1.62$
|541>   Q  0.6645  14.1$  19.88$  10.12$
|542>   Q  0.6645  15.02$  19.77$  11.33$
|543>   Q  -1.3290  14.72$  20.11$  10.61$
|544>   Q  0.6645  15.09$  16.71$  16.34$
|545>   Q  0.6645  13.56$  16.56$  16.58$
|546>   Q  -1.3290  14.38$  16.3$  16.45$
|547>   Q  0.6645  16.69$  4.36$  12.38$
|548>   Q  0.6645  17.03$  2.98$  11.87$
|549>   Q  -1.3290  17.12$  3.81$  11.91$
|550>   Q  0.6645  12.13$  15.41$  18.56$
|551>   Q  0.6645  11.66$  16.81$  18.63$
|552>   Q  -1.3290  11.58$  16$  18.76$
|553>   Q  0.6645  5.82$  4.33$  3.72$
|554>   Q  0.6645  4.49$  5.01$  3.15$
|555>   Q  -1.3290  4.97$  4.49$  3.63$
|556>   Q  0.6645  8.55$  2$  8.76$
|557>   Q  0.6645  9.54$  1.76$  9.95$
|558>   Q  -1.3290  9.11$  1.55$  9.24$
|559>   Q  0.6645  1.5$  16.25$  12.23$
|560>   Q  0.6645  1.46$  14.86$  11.46$
|561>   Q  -1.3290  1.47$  15.73$  11.52$
|562>   Q  0.6645  19.42$  15.05$  10.91$
|563>   Q  0.6645  20.44$  15.47$  12.09$
|564>   Q  -1.3290  19.97$  14.91$  11.58$
|565>   Q  0.6645  12.37$  11.09$  5.98$
|566>   Q  0.6645  10.89$  11.13$  5.44$
|567>   Q  -1.3290  11.61$  11.45$  5.75$
|568>   Q  0.6645  5.62$  5.91$  6.17$
|569>   Q  0.6645  6.29$  6.07$  4.9$
|570>   Q  -1.3290  6.28$  5.97$  5.71$
|571>   Q  0.6645  15.38$  18.77$  13.68$
|572>   Q  0.6645  14.02$  18.76$  12.98$
|573>   Q  -1.3290  14.83$  18.59$  13.02$
|574>   Q  0.6645  3.87$  5.68$  13.76$
|575>   Q  0.6645  5.06$  6.54$  13.99$
|576>   Q  -1.3290  4.58$  6.03$  13.54$
|577>   Q  0.6645  17.47$  10.1$  11.17$
|578>   Q  0.6645  17.48$  10.03$  12.65$
|579>   Q  -1.3290  17.24$  9.78$  11.9$
|580>   Q  0.6645  15.89$  12.79$  10.01$
|581>   Q  0.6645  16.37$  13.24$  8.5$
|582>   Q  -1.3290  16.45$  13.06$  9.36$
|583>   Q  0.6645  5.35$  16.41$  9.87$
|584>   Q  0.6645  5.01$  16.48$  8.43$
|585>   Q  -1.3290  5.21$  16.07$  9.15$
|586>   Q  0.6645  6.2$  9.19$  16.68$
|587>   Q  0.6645  7.04$  9.74$  17.89$
|588>   Q  -1.3290  6.42$  9.29$  17.52$
|589>   Q  0.6645  7.42$  3.55$  14.19$
|590>   Q  0.6645  7.78$  4.58$  13.15$
|591>   Q  -1.3290  7.69$  4.31$  13.95$
|592>   Q  0.6645  2.89$  8.79$  10.83$
|593>   Q  0.6645  2.91$  10.17$  11.64$
|594>   Q  -1.3290  2.77$  9.33$  11.5$
|595>   Q  0.6645  6.58$  4.85$  9.05$
|596>   Q  0.6645  5.65$  5.27$  10.28$
|597>   Q  -1.3290  6.37$  5.18$  9.82$
|598>   Q  0.6645  3.31$  15.45$  13.64$
|599>   Q  0.6645  2.18$  15.54$  14.65$
|600>   Q  -1.3290  2.7$  15.82$  14.05$
|601>   Q  0.6645  9.76$  19.9$  12.92$
|602>   Q  0.6645  10.48$  20.89$  13.68$
|603>   Q  -1.3290  9.97$  20.26$  13.61$
|604>   Q  0.6645  12.41$  12.91$  -0.15$
|605>   Q  0.6645  12.12$  13.77$  1.12$
|606>   Q  -1.3290  12.36$  13.09$  0.66$
|607>   Q  0.6645  15.97$  6.15$  6.06$
|608>   Q  0.6645  16.74$  7.36$  6.7$
|609>   Q  -1.3290  16.27$  6.94$  6.11$
|610>   Q  0.6645  5.09$  10.04$  6.23$
|611>   Q  0.6645  3.76$  10.63$  6.83$
|612>   Q  -1.3290  4.35$  10.49$  6.22$
|613>   Q  0.6645  14.41$  11.4$  17.31$
|614>   Q  0.6645  14.74$  10.52$  16.15$
|615>   Q  -1.3290  14.79$  11.22$  16.59$
|616>   Q  0.6645  16.4$  8.54$  15.51$
|617>   Q  0.6645  15.1$  8.28$  16.12$
|618>   Q  -1.3290  15.59$  8.65$  15.62$
|619>   Q  0.6645  7.73$  20.54$  9.35$
|620>   Q  0.6645  8.94$  21.35$  9.06$
|621>   Q  -1.3290  8.5$  20.64$  9.13$
|622>   Q  0.6645  8.74$  18.95$  3.92$
|623>   Q  0.6645  8.84$  17.44$  3.68$
|624>   Q  -1.3290  8.81$  18.15$  4.17$
|625>   Q  0.6645  5.63$  18.7$  19.42$
|626>   Q  0.6645  6.15$  18.06$  18.08$
|627>   Q  -1.3290  6.05$  18.67$  18.65$
|628>   Q  0.6645  15.31$  4.11$  5.48$
|629>   Q  0.6645  13.9$  4.21$  4.93$
|630>   Q  -1.3290  14.59$  4.51$  5.3$
|631>   Q  0.6645  18.08$  11.08$  15.06$
|632>   Q  0.6645  19.25$  10.4$  14.32$
|633>   Q  -1.3290  18.51$  10.83$  14.36$
|634>   Q  0.6645  10.3$  8.2$  21.71$
|635>   Q  0.6645  9.2$  9.19$  21.34$
|636>   Q  -1.3290  10$  8.96$  21.58$
|637>   Q  0.6645  8.15$  1.64$  15.02$
|638>   Q  0.6645  7.54$  1.41$  13.44$
|639>   Q  -1.3290  7.55$  1.69$  14.31$
|640>   Q  0.6645  7.52$  17.38$  5.42$
|641>   Q  0.6645  6.57$  17.64$  6.51$
|642>   Q  -1.3290  6.91$  17.2$  5.95$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.830000   12.700000   12.230000
  H     11.540000   13.560000   12.290000
  H     10.810000   12.020000   13.070000
  C     11.260000   11.890000   11.030000
  H     11.130000   12.380000   10.090000
  H     12.350000   11.660000   11.100000
  C     10.480000   10.610000   10.910000
  H      9.450000   10.810000   10.670000
  H     10.530000   10.150000   11.860000
  C     11.030000    9.780000    9.720000
  H     12.080000    9.860000    9.720000
  H     10.580000   10.070000    8.730000
  O     10.760000    8.380000    9.870000
  H     10.880000    7.950000    8.980000
  O      9.590000   13.160000   11.990000
  H      9.650000   13.850000   11.280000
  O     13.190000   14.080000    8.910000
  H     13.420000   14.320000    9.820000
  H     12.240000   14.210000    8.790000
  O      9.580000    8.920000   14.180000
  H      8.810000    9.300000   13.740000
  H      9.240000    8.740000   15.070000
  O      9.280000   13.840000   15.610000
  H      9.170000   13.860000   16.560000
  H     10.220000   13.590000   15.480000
  O     11.030000   16.650000   10.130000
  H     11.590000   16.330000   10.910000
  H     10.270000   16.120000    9.930000
  O     14.340000    9.580000    9.920000
  H     14.470000   10.040000    9.050000
  H     15.260000    9.300000   10.020000
  O     13.490000    8.360000    6.940000
  H     13.630000    7.970000    6.060000
  H     12.550000    8.320000    7.110000
  O     14.950000   12.030000   11.400000
  H     15.120000   11.980000   12.360000
  H     14.660000   11.160000   11.260000
  O     10.730000   14.000000    7.360000
  H     10.950000   13.220000    6.870000
  H     11.140000   14.780000    7.040000
  O     16.100000    9.720000    7.170000
  H     15.350000    9.170000    7.380000
  H     16.710000    9.480000    7.900000
  O     10.980000    7.510000    6.210000
  H     11.430000    7.310000    5.370000
  H     10.320000    6.820000    6.300000
  O      7.300000   11.930000   15.850000
  H      8.140000   12.100000   15.420000
  H      7.570000   11.770000   16.720000
  O      9.840000   16.940000   15.610000
  H      9.420000   16.140000   15.810000
  H      9.310000   17.330000   14.890000
  O     13.280000   18.640000    8.920000
  H     13.780000   18.000000    8.430000
  H     12.760000   18.090000    9.420000
  O     13.080000   15.040000   14.080000
  H     13.640000   15.020000   13.280000
  H     13.710000   15.260000   14.750000
  O     13.310000    7.070000    4.480000
  H     13.900000    6.340000    4.450000
  H     13.530000    7.630000    3.700000
  O     12.030000   12.780000   15.430000
  H     12.260000   11.890000   15.050000
  H     12.480000   13.530000   14.920000
  O      9.360000    7.490000   16.550000
  H      9.580000    7.790000   17.440000
  H      8.520000    6.930000   16.660000
  O     14.680000   16.670000    7.660000
  H     15.290000   16.430000    6.940000
  H     14.560000   15.820000    8.130000
  O      9.640000   19.060000   11.200000
  H      9.290000   19.650000   10.440000
  H     10.310000   18.420000   10.830000
  O      6.930000   15.270000   14.460000
  H      7.590000   14.610000   14.710000
  H      7.450000   15.930000   13.990000
  O      6.770000   12.260000   12.750000
  H      6.940000   11.940000   13.640000
  H      7.630000   12.550000   12.380000
  O      8.930000   11.620000    7.610000
  H      9.050000   12.570000    7.400000
  H      9.130000   11.140000    6.860000
  O      8.360000   14.540000   18.140000
  H      7.490000   14.820000   17.700000
  H      8.760000   15.320000   18.510000
  O     14.620000    6.060000    8.440000
  H     14.380000    6.700000    7.830000
  H     14.190000    6.280000    9.250000
  O      7.510000    9.720000   12.630000
  H      7.100000   10.580000   12.390000
  H      7.500000    9.060000   11.940000
  O     14.060000   14.670000   11.420000
  H     14.390000   13.840000   11.720000
  H     14.840000   15.270000   11.410000
  O     11.510000   16.860000   12.760000
  H     10.830000   17.240000   13.350000
  H     11.930000   16.200000   13.250000
  O     13.000000    6.150000   10.980000
  H     12.270000    6.110000   10.330000
  H     13.030000    7.120000   10.990000
  O     12.430000   10.130000   14.590000
  H     11.530000    9.870000   14.390000
  H     12.910000    9.940000   13.790000
  O     10.750000    5.280000    9.130000
  H     10.070000    5.300000    8.460000
  H     10.200000    4.780000    9.800000
  O      7.600000    7.870000   10.370000
  H      8.520000    8.010000   10.300000
  H      7.410000    6.880000   10.170000
  O      8.660000   14.900000    9.450000
  H      7.780000   15.030000    9.090000
  H      9.130000   14.540000    8.690000
  O     13.760000   11.180000    7.550000
  H     13.700000   12.130000    7.770000
  H     14.590000   11.140000    7.060000
  O     10.380000    6.980000   12.700000
  H      9.900000    7.740000   13.070000
  H     10.970000    7.380000   12.030000
  Q     11.820000    2.100000   14.790000
  Q     11.420000    3.600000   14.560000
  Q     11.810000    2.940000   14.960000
  Q     13.330000   20.330000    7.590000
  Q     13.790000   21.690000    8.150000
  Q     13.650000   21.120000    7.520000
  Q     10.260000    8.850000    2.730000
  Q     10.500000    7.460000    2.070000
  Q     10.150000    8.010000    2.660000
  Q      9.860000    0.940000    6.940000
  Q     10.000000   -0.590000    6.780000
  Q      9.650000    0.170000    6.620000
  Q      4.250000    6.430000    8.400000
  Q      3.540000    5.170000    7.800000
  Q      4.070000    5.840000    7.800000
  Q     13.050000    9.240000   16.500000
  Q     13.510000    9.340000   18.080000
  Q     13.010000    9.120000   17.380000
  Q      2.470000   10.150000   14.630000
  Q      2.940000    9.280000   13.420000
  Q      2.810000    9.450000   14.240000
  Q      8.590000   17.630000   12.410000
  Q      8.100000   18.410000   13.690000
  Q      8.370000   17.710000   13.260000
  Q     17.560000   12.960000    7.020000
  Q     16.310000   12.960000    6.170000
  Q     16.890000   13.310000    6.670000
  Q     20.620000   12.820000   11.700000
  Q     22.040000   12.180000   11.420000
  Q     21.170000   12.250000   11.380000
  Q      5.660000   12.360000   15.460000
  Q      4.290000   11.610000   15.900000
  Q      4.780000   12.300000   15.650000
  Q     16.070000   13.470000   14.120000
  Q     15.680000   12.130000   14.600000
  Q     15.630000   12.760000   14.110000
  Q     18.000000    8.070000    9.330000
  Q     18.340000    9.540000    9.290000
  Q     17.900000    8.860000    9.120000
  Q      7.690000    1.610000   10.900000
  Q      6.230000    1.860000   11.380000
  Q      7.050000    1.620000   11.460000
  Q     15.140000   11.370000    4.760000
  Q     14.400000   12.700000    4.440000
  Q     14.990000   12.180000    4.800000
  Q     17.040000    3.220000    6.880000
  Q     17.620000    2.930000    5.410000
  Q     17.240000    3.390000    6.050000
  Q      7.850000   21.360000    6.620000
  Q      6.730000   20.420000    6.720000
  Q      7.050000   21.130000    6.530000
  Q     13.090000    4.350000    7.210000
  Q     11.880000    4.270000    8.030000
  Q     12.350000    4.060000    7.410000
  Q      2.200000   12.810000   12.410000
  Q      2.830000   12.750000   11.080000
  Q      2.190000   12.830000   11.590000
  Q     18.660000    4.480000    6.310000
  Q     18.930000    5.280000    7.560000
  Q     19.130000    5.010000    6.790000
  Q     19.790000    6.810000   11.900000
  Q     19.670000    6.020000   13.310000
  Q     19.830000    6.690000   12.750000
  Q      8.900000   17.250000   19.820000
  Q      7.650000   16.950000   19.050000
  Q      8.220000   16.850000   19.680000
  Q     17.760000   10.620000    1.160000
  Q     16.810000   10.210000    2.350000
  Q     17.420000   10.690000    1.930000
  Q     12.760000   20.330000   18.270000
  Q     11.440000   21.140000   18.060000
  Q     12.100000   20.660000   17.840000
  Q      7.020000   19.340000   15.630000
  Q      5.530000   18.830000   15.280000
  Q      6.330000   19.150000   15.140000
  Q      6.060000    6.330000   18.870000
  Q      6.560000    7.660000   18.560000
  Q      6.460000    7.000000   19.050000
  Q      2.610000   14.940000   16.820000
  Q      1.750000   16.220000   16.990000
  Q      1.980000   15.480000   16.640000
  Q     10.970000   12.130000   19.970000
  Q     12.220000   12.920000   19.400000
  Q     11.790000   12.330000   19.860000
  Q     18.490000   18.630000   12.220000
  Q     19.530000   19.660000   12.760000
  Q     19.030000   18.960000   12.790000
  Q     12.820000    9.560000    2.080000
  Q     13.950000    8.830000    1.340000
  Q     13.460000    8.980000    2.000000
  Q      9.450000   19.930000   15.800000
  Q      9.130000   18.660000   16.670000
  Q      9.080000   19.480000   16.430000
  Q     15.180000   15.800000    4.150000
  Q     13.860000   15.010000    3.990000
  Q     14.510000   15.490000    3.730000
  Q      8.450000    4.450000    2.460000
  Q      7.610000    5.630000    1.960000
  Q      7.930000    4.860000    1.910000
  Q      4.910000   14.070000   12.160000
  Q      5.350000   15.030000   13.300000
  Q      4.890000   14.780000   12.600000
  Q     19.710000   11.470000   10.270000
  Q     18.350000   11.770000    9.730000
  Q     18.920000   11.280000   10.090000
  Q     11.950000    5.470000   18.040000
  Q     12.040000    6.620000   17.080000
  Q     12.350000    6.030000   17.620000
  Q      3.380000   14.980000    8.580000
  Q      1.880000   15.040000    8.940000
  Q      2.560000   14.780000    8.510000
  Q     13.010000   16.640000    3.490000
  Q     12.050000   16.950000    4.630000
  Q     12.290000   16.910000    3.840000
  Q      7.540000    5.400000   15.850000
  Q      6.410000    5.230000   16.900000
  Q      7.120000    5.570000   16.590000
  Q     13.030000   16.730000    6.780000
  Q     11.780000   17.580000    6.910000
  Q     12.210000   16.900000    6.680000
  Q     19.230000   12.640000   13.890000
  Q     19.760000   13.960000   13.210000
  Q     19.630000   13.370000   13.850000
  Q      8.820000   13.000000    3.730000
  Q      9.300000   11.610000    3.190000
  Q      8.790000   12.260000    3.220000
  Q     18.280000   11.220000   17.330000
  Q     16.780000   11.340000   16.720000
  Q     17.630000   11.390000   16.750000
  Q      5.750000   18.360000   11.900000
  Q      5.700000   16.860000   11.800000
  Q      5.890000   17.630000   11.520000
  Q     16.740000   13.090000   17.610000
  Q     16.120000   13.180000   18.910000
  Q     16.400000   13.510000   18.240000
  Q      0.880000    9.330000   11.610000
  Q     -0.410000    9.890000   10.930000
  Q      0.060000    9.350000   11.390000
  Q      6.090000   16.450000   16.350000
  Q      5.480000   15.780000   17.510000
  Q      6.070000   16.230000   17.150000
  Q     20.910000   10.390000    6.310000
  Q     19.660000    9.580000    5.610000
  Q     20.200000    9.870000    6.250000
  Q      3.460000    7.350000    6.590000
  Q      3.460000    8.820000    6.190000
  Q      3.190000    8.030000    6.160000
  Q     11.370000   17.280000   16.320000
  Q     11.910000   18.600000   16.760000
  Q     11.950000   17.760000   16.670000
  Q     11.400000    9.400000   18.310000
  Q     10.500000    9.170000   19.490000
  Q     10.680000    9.250000   18.680000
  Q      5.240000   16.260000    4.790000
  Q      4.000000   15.230000    4.850000
  Q      4.420000   15.960000    4.740000
  Q     10.520000    1.050000    2.950000
  Q     10.380000    0.680000    4.440000
  Q     10.330000    1.190000    3.760000
  Q      8.310000    5.690000    6.170000
  Q      9.460000    5.100000    5.590000
  Q      9.090000    5.450000    6.220000
  Q      6.390000   13.230000    8.160000
  Q      7.440000   12.140000    8.560000
  Q      6.710000   12.550000    8.630000
  Q      4.590000    8.850000   14.620000
  Q      6.200000    8.760000   14.270000
  Q      5.440000    8.700000   14.760000
  Q      6.100000   10.800000    4.260000
  Q      6.980000   11.580000    3.230000
  Q      6.260000   11.230000    3.550000
  Q     17.480000   14.700000    9.700000
  Q     18.450000   15.220000    8.680000
  Q     18.100000   15.180000    9.430000
  Q      5.800000   20.130000   13.360000
  Q      4.490000   20.600000   12.630000
  Q      5.260000   20.190000   12.690000
  Q     17.410000    6.590000    2.740000
  Q     17.330000    6.810000    4.270000
  Q     17.690000    6.590000    3.560000
  Q      5.180000   12.490000   10.040000
  Q      5.470000   12.090000   11.470000
  Q      4.990000   12.230000   10.820000
  Q     10.620000    5.490000   13.500000
  Q      9.490000    4.540000   14.050000
  Q     10.270000    4.740000   13.800000
  Q     12.190000   19.820000   14.160000
  Q     12.580000   18.490000   14.830000
  Q     12.730000   19.250000   14.440000
  Q      5.860000    0.930000    7.320000
  Q      4.760000    2.140000    7.310000
  Q      5.410000    1.630000    7.590000
  Q     10.980000    1.370000   13.120000
  Q     12.260000    0.620000   13.160000
  Q     11.470000    0.730000   13.350000
  Q     17.650000   18.990000   14.350000
  Q     17.020000   18.390000   15.500000
  Q     17.010000   18.910000   14.880000
  Q     14.300000   12.810000    1.020000
  Q     15.760000   12.900000    1.470000
  Q     15.140000   12.790000    0.910000
  Q     17.390000   16.260000   15.690000
  Q     17.390000   16.400000   17.150000
  Q     17.260000   16.680000   16.380000
  Q     15.790000    6.580000   18.060000
  Q     14.410000    6.540000   17.270000
  Q     15.240000    6.670000   17.380000
  Q      8.130000    5.160000   10.800000
  Q      9.330000    5.820000   11.570000
  Q      8.890000    5.160000   11.210000
  Q      3.660000   12.880000    4.920000
  Q      3.700000   12.840000    6.440000
  Q      3.720000   13.210000    5.690000
  Q     18.340000    2.790000    8.760000
  Q     17.150000    1.700000    8.900000
  Q     17.520000    2.450000    8.730000
  Q     16.040000   17.230000   11.890000
  Q     16.940000   16.420000   11.130000
  Q     16.360000   16.480000   11.660000
  Q     14.230000    2.050000    3.550000
  Q     14.470000    0.580000    3.870000
  Q     14.660000    1.310000    3.540000
  Q     12.450000    2.200000    6.670000
  Q     12.600000    0.630000    6.610000
  Q     12.250000    1.410000    6.440000
  Q      2.740000   11.510000    2.700000
  Q      4.120000   11.300000    3.530000
  Q      3.420000   11.720000    3.180000
  Q      6.420000   15.280000    6.570000
  Q      6.040000   13.820000    6.210000
  Q      6.490000   14.430000    6.580000
  Q     20.690000   14.560000    8.450000
  Q     20.840000   13.620000    9.680000
  Q     20.950000   13.840000    8.870000
  Q     17.330000   15.380000   13.340000
  Q     18.200000   14.610000   14.270000
  Q     17.510000   15.020000   14.070000
  Q     12.360000    2.460000    4.560000
  Q     12.510000    3.100000    3.200000
  Q     12.720000    2.950000    3.970000
  Q     11.280000   15.580000    1.180000
  Q     11.430000   16.040000    2.600000
  Q     11.160000   15.500000    2.000000
  Q     12.950000    2.040000    8.630000
  Q     13.890000    2.310000    9.750000
  Q     13.580000    1.850000    9.140000
  Q     12.690000   16.820000   21.670000
  Q     11.660000   15.870000   20.770000
  Q     12.300000   16.050000   21.380000
  Q     17.970000   19.350000   10.200000
  Q     18.460000   17.960000    9.790000
  Q     18.110000   18.530000   10.290000
  Q      8.390000    7.410000    3.460000
  Q      7.020000    7.750000    2.960000
  Q      7.590000    7.310000    3.340000
  Q      6.940000    9.630000   20.970000
  Q      7.240000    8.220000   20.380000
  Q      7.320000    8.850000   20.950000
  Q      2.500000   18.690000    6.560000
  Q      3.160000   17.300000    6.160000
  Q      2.900000   17.930000    6.690000
  Q      6.500000    8.780000    1.060000
  Q      6.200000    9.810000    2.100000
  Q      6.100000    9.100000    1.730000
  Q      3.000000   12.520000   14.540000
  Q      1.530000   12.810000   14.800000
  Q      2.190000   12.460000   14.400000
  Q     16.890000   15.310000    5.810000
  Q     17.100000   16.830000    5.520000
  Q     16.720000   16.070000    5.470000
  Q      1.880000   11.430000    7.560000
  Q      2.560000   12.550000    8.450000
  Q      2.480000   11.800000    8.060000
  Q      8.390000    4.900000   17.880000
  Q      8.970000    4.800000   19.230000
  Q      8.850000    4.520000   18.440000
  Q     15.940000    8.960000    4.850000
  Q     15.020000    9.120000    3.550000
  Q     15.700000    9.240000    4.070000
  Q      9.010000   10.550000   18.140000
  Q      8.480000   11.760000   18.950000
  Q      8.450000   11.150000   18.340000
  Q      8.380000   14.710000    5.500000
  Q      8.570000   15.100000    3.960000
  Q      8.650000   14.620000    4.670000
  Q      3.740000   13.790000   18.390000
  Q      4.620000   13.650000   17.110000
  Q      4.290000   14.050000   17.790000
  Q     11.290000    5.730000    0.300000
  Q      9.770000    5.950000   -0.020000
  Q     10.580000    6.180000    0.200000
  Q      2.660000    8.150000    8.590000
  Q      4.040000    8.890000    8.780000
  Q      3.480000    8.250000    8.840000
  Q      5.490000   19.240000    8.430000
  Q      4.660000   18.960000    7.250000
  Q      5.370000   18.930000    7.690000
  Q     12.790000   13.080000   17.430000
  Q     13.970000   13.960000   17.810000
  Q     13.240000   13.590000   17.930000
  Q     13.580000    3.860000   15.160000
  Q     14.930000    3.510000   15.490000
  Q     14.350000    4.060000   15.290000
  Q      2.940000    9.900000   17.430000
  Q      4.480000   10.010000   17.590000
  Q      3.720000   10.300000   17.440000
  Q     16.380000   13.140000    3.540000
  Q     17.550000   12.690000    2.690000
  Q     16.950000   13.240000    2.960000
  Q     14.790000    8.590000   13.950000
  Q     15.240000    9.350000   12.630000
  Q     14.680000    8.920000   13.140000
  Q      7.730000   12.830000    1.500000
  Q      6.960000   13.860000    0.660000
  Q      7.230000   13.120000    0.840000
  Q      9.310000   15.990000    2.260000
  Q      7.760000   16.190000    1.870000
  Q      8.470000   16.180000    2.380000
  Q      7.000000    2.990000    7.750000
  Q      8.280000    3.780000    7.310000
  Q      7.760000    3.360000    7.830000
  Q     10.390000   19.090000   19.120000
  Q     11.200000   18.510000   20.430000
  Q     10.600000   18.540000   19.790000
  Q      4.490000    3.110000   10.740000
  Q      4.770000    2.140000    9.450000
  Q      4.620000    2.370000   10.290000
  Q     14.820000    5.360000   13.840000
  Q     15.150000    6.630000   12.870000
  Q     15.290000    5.850000   13.290000
  Q     12.610000    3.610000    0.800000
  Q     11.340000    2.830000    1.060000
  Q     11.850000    3.490000    1.090000
  Q     10.500000    4.620000    3.800000
  Q      9.810000    3.210000    3.870000
  Q      9.830000    4.080000    3.820000
  Q     16.590000    5.710000    8.950000
  Q     17.840000    5.350000    9.560000
  Q     17.390000    5.760000    9.010000
  Q     13.490000    2.960000   12.180000
  Q     13.720000    4.380000   11.580000
  Q     13.640000    3.520000   11.560000
  Q      3.290000    5.130000   10.500000
  Q      3.950000    4.860000   11.780000
  Q      3.870000    4.840000   10.980000
  Q     11.430000   13.860000    3.600000
  Q     11.920000   12.940000    4.660000
  Q     12.000000   13.480000    4.020000
  Q     14.470000    0.550000   13.280000
  Q     14.200000    0.400000   11.700000
  Q     14.080000    0.670000   12.500000
  Q     15.540000   15.900000   19.470000
  Q     15.140000   16.280000   18.140000
  Q     15.390000   16.460000   18.890000
  Q      9.710000    9.230000    5.210000
  Q      8.340000    9.720000    4.910000
  Q      9.150000    9.820000    5.120000
  Q      8.520000   12.960000   21.120000
  Q      8.940000   13.570000   19.720000
  Q      8.930000   13.010000   20.370000
  Q      3.320000   17.960000   16.410000
  Q      3.600000   17.190000   15.080000
  Q      3.720000   17.800000   15.650000
  Q     11.370000    2.810000   11.690000
  Q     10.000000    3.320000   12.040000
  Q     10.570000    2.730000   11.820000
  Q     20.070000   12.690000    7.840000
  Q     19.420000   11.240000    7.520000
  Q     19.580000   12.100000    7.410000
  Q      5.590000   20.660000   10.740000
  Q      5.420000   21.590000    9.410000
  Q      5.610000   20.870000    9.880000
  Q     19.360000   12.420000    5.490000
  Q     18.400000   13.300000    4.540000
  Q     19.090000   12.830000    4.750000
  Q      6.540000   10.270000    8.720000
  Q      6.410000    8.920000    9.240000
  Q      6.120000    9.580000    8.850000
  Q      6.490000    7.990000    5.920000
  Q      6.420000    8.850000    7.150000
  Q      6.470000    8.730000    6.290000
  Q      1.950000    7.630000   14.140000
  Q      1.310000    6.560000   13.350000
  Q      1.620000    6.860000   14.070000
  Q     13.240000   11.180000   19.430000
  Q     14.800000   10.910000   19.740000
  Q     14.050000   10.900000   19.290000
  Q     10.050000   19.070000    7.860000
  Q     10.040000   18.750000    6.410000
  Q     10.400000   19.000000    7.120000
  Q     16.800000    6.210000   14.420000
  Q     17.800000    7.220000   13.740000
  Q     17.410000    6.810000   14.400000
  Q     10.850000   10.090000    1.090000
  Q     11.490000   11.400000    1.490000
  Q     11.210000   10.620000    1.620000
  Q     14.100000   19.880000   10.120000
  Q     15.020000   19.770000   11.330000
  Q     14.720000   20.110000   10.610000
  Q     15.090000   16.710000   16.340000
  Q     13.560000   16.560000   16.580000
  Q     14.380000   16.300000   16.450000
  Q     16.690000    4.360000   12.380000
  Q     17.030000    2.980000   11.870000
  Q     17.120000    3.810000   11.910000
  Q     12.130000   15.410000   18.560000
  Q     11.660000   16.810000   18.630000
  Q     11.580000   16.000000   18.760000
  Q      5.820000    4.330000    3.720000
  Q      4.490000    5.010000    3.150000
  Q      4.970000    4.490000    3.630000
  Q      8.550000    2.000000    8.760000
  Q      9.540000    1.760000    9.950000
  Q      9.110000    1.550000    9.240000
  Q      1.500000   16.250000   12.230000
  Q      1.460000   14.860000   11.460000
  Q      1.470000   15.730000   11.520000
  Q     19.420000   15.050000   10.910000
  Q     20.440000   15.470000   12.090000
  Q     19.970000   14.910000   11.580000
  Q     12.370000   11.090000    5.980000
  Q     10.890000   11.130000    5.440000
  Q     11.610000   11.450000    5.750000
  Q      5.620000    5.910000    6.170000
  Q      6.290000    6.070000    4.900000
  Q      6.280000    5.970000    5.710000
  Q     15.380000   18.770000   13.680000
  Q     14.020000   18.760000   12.980000
  Q     14.830000   18.590000   13.020000
  Q      3.870000    5.680000   13.760000
  Q      5.060000    6.540000   13.990000
  Q      4.580000    6.030000   13.540000
  Q     17.470000   10.100000   11.170000
  Q     17.480000   10.030000   12.650000
  Q     17.240000    9.780000   11.900000
  Q     15.890000   12.790000   10.010000
  Q     16.370000   13.240000    8.500000
  Q     16.450000   13.060000    9.360000
  Q      5.350000   16.410000    9.870000
  Q      5.010000   16.480000    8.430000
  Q      5.210000   16.070000    9.150000
  Q      6.200000    9.190000   16.680000
  Q      7.040000    9.740000   17.890000
  Q      6.420000    9.290000   17.520000
  Q      7.420000    3.550000   14.190000
  Q      7.780000    4.580000   13.150000
  Q      7.690000    4.310000   13.950000
  Q      2.890000    8.790000   10.830000
  Q      2.910000   10.170000   11.640000
  Q      2.770000    9.330000   11.500000
  Q      6.580000    4.850000    9.050000
  Q      5.650000    5.270000   10.280000
  Q      6.370000    5.180000    9.820000
  Q      3.310000   15.450000   13.640000
  Q      2.180000   15.540000   14.650000
  Q      2.700000   15.820000   14.050000
  Q      9.760000   19.900000   12.920000
  Q     10.480000   20.890000   13.680000
  Q      9.970000   20.260000   13.610000
  Q     12.410000   12.910000   -0.150000
  Q     12.120000   13.770000    1.120000
  Q     12.360000   13.090000    0.660000
  Q     15.970000    6.150000    6.060000
  Q     16.740000    7.360000    6.700000
  Q     16.270000    6.940000    6.110000
  Q      5.090000   10.040000    6.230000
  Q      3.760000   10.630000    6.830000
  Q      4.350000   10.490000    6.220000
  Q     14.410000   11.400000   17.310000
  Q     14.740000   10.520000   16.150000
  Q     14.790000   11.220000   16.590000
  Q     16.400000    8.540000   15.510000
  Q     15.100000    8.280000   16.120000
  Q     15.590000    8.650000   15.620000
  Q      7.730000   20.540000    9.350000
  Q      8.940000   21.350000    9.060000
  Q      8.500000   20.640000    9.130000
  Q      8.740000   18.950000    3.920000
  Q      8.840000   17.440000    3.680000
  Q      8.810000   18.150000    4.170000
  Q      5.630000   18.700000   19.420000
  Q      6.150000   18.060000   18.080000
  Q      6.050000   18.670000   18.650000
  Q     15.310000    4.110000    5.480000
  Q     13.900000    4.210000    4.930000
  Q     14.590000    4.510000    5.300000
  Q     18.080000   11.080000   15.060000
  Q     19.250000   10.400000   14.320000
  Q     18.510000   10.830000   14.360000
  Q     10.300000    8.200000   21.710000
  Q      9.200000    9.190000   21.340000
  Q     10.000000    8.960000   21.580000
  Q      8.150000    1.640000   15.020000
  Q      7.540000    1.410000   13.440000
  Q      7.550000    1.690000   14.310000
  Q      7.520000   17.380000    5.420000
  Q      6.570000   17.640000    6.510000
  Q      6.910000   17.200000    5.950000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.465734   23.999522   23.111351
   1 H     1.0000    0     1.008   21.807440   25.624686   23.224734
   2 H     1.0000    0     1.008   20.427940   22.714508   24.698721
   3 C     6.0000    0    12.011   21.278316   22.468844   20.843679
   4 H     1.0000    0     1.008   21.032652   23.394810   19.067337
   5 H     1.0000    0     1.008   23.338118   22.034207   20.975960
   6 C     6.0000    0    12.011   19.804330   20.049994   20.616912
   7 H     1.0000    0     1.008   17.857912   20.427940   20.163378
   8 H     1.0000    0     1.008   19.898816   19.180720   22.412152
   9 C     6.0000    0    12.011   20.843679   18.481522   18.368138
  10 H     1.0000    0     1.008   22.827892   18.632700   18.368138
  11 H     1.0000    0     1.008   19.993302   19.029542   16.497309
  12 O     8.0000    0    15.999   20.333453   15.835905   18.651597
  13 H     1.0000    0     1.008   20.560220   15.023323   16.969741
  14 O     8.0000    0    15.999   18.122474   24.868796   22.657816
  15 H     1.0000    0     1.008   18.235857   26.172707   21.316111
  16 O     8.0000    0    15.999   24.925488   26.607344   16.837460
  17 H     1.0000    0     1.008   25.360125   27.060878   18.557111
  18 H     1.0000    0     1.008   23.130248   26.853008   16.610693
  19 O     8.0000    0    15.999   18.103576   16.856357   26.796317
  20 H     1.0000    0     1.008   16.648487   17.574453   25.964837
  21 H     1.0000    0     1.008   17.461069   16.516206   28.478173
  22 O     8.0000    0    15.999   17.536659   26.153810   29.498625
  23 H     1.0000    0     1.008   17.328789   26.191604   31.293865
  24 H     1.0000    0     1.008   19.313001   25.681378   29.252961
  25 O     8.0000    0    15.999   20.843679   31.463940   19.142926
  26 H     1.0000    0     1.008   21.901926   30.859228   20.616912
  27 H     1.0000    0     1.008   19.407487   30.462385   18.764981
  28 O     8.0000    0    15.999   27.098673   18.103576   18.746083
  29 H     1.0000    0     1.008   27.344337   18.972850   17.102022
  30 H     1.0000    0     1.008   28.837221   17.574453   18.935056
  31 O     8.0000    0    15.999   25.492406   15.798110   13.114699
  32 H     1.0000    0     1.008   25.756967   15.061117   11.451740
  33 H     1.0000    0     1.008   23.716063   15.722521   13.435953
  34 O     8.0000    0    15.999   28.251406   22.733405   21.542878
  35 H     1.0000    0     1.008   28.572659   22.638919   23.357015
  36 H     1.0000    0     1.008   27.703385   21.089344   21.278316
  37 O     8.0000    0    15.999   20.276761   26.456166   13.908384
  38 H     1.0000    0     1.008   20.692501   24.982179   12.982419
  39 H     1.0000    0     1.008   21.051549   27.930152   13.303672
  40 O     8.0000    0    15.999   30.424591   18.368138   13.549336
  41 H     1.0000    0     1.008   29.007296   17.328789   13.946179
  42 H     1.0000    0     1.008   31.577324   17.914604   14.928836
  43 O     8.0000    0    15.999   20.749193   14.191843   11.735199
  44 H     1.0000    0     1.008   21.599570   13.813898   10.147829
  45 H     1.0000    0     1.008   19.501974   12.887932   11.905275
  46 O     8.0000    0    15.999   13.795001   22.544433   29.952159
  47 H     1.0000    0     1.008   15.382371   22.865686   29.139577
  48 H     1.0000    0     1.008   14.305227   22.242077   31.596221
  49 O     8.0000    0    15.999   18.594905   32.011961   29.498625
  50 H     1.0000    0     1.008   17.801220   30.500180   29.876570
  51 H     1.0000    0     1.008   17.593350   32.748954   28.138022
  52 O     8.0000    0    15.999   25.095563   35.224495   16.856357
  53 H     1.0000    0     1.008   26.040426   34.015070   15.930391
  54 H     1.0000    0     1.008   24.112905   34.185146   17.801220
  55 O     8.0000    0    15.999   24.717618   28.421481   26.607344
  56 H     1.0000    0     1.008   25.775864   28.383687   25.095563
  57 H     1.0000    0     1.008   25.908145   28.837221   27.873460
  58 O     8.0000    0    15.999   25.152255   13.360364    8.465973
  59 H     1.0000    0     1.008   26.267193   11.980864    8.409281
  60 H     1.0000    0     1.008   25.567995   14.418610    6.991987
  61 O     8.0000    0    15.999   22.733405   24.150700   29.158474
  62 H     1.0000    0     1.008   23.168042   22.468844   28.440378
  63 H     1.0000    0     1.008   23.583782   25.567995   28.194714
  64 O     8.0000    0    15.999   17.687837   14.154049   31.274968
  65 H     1.0000    0     1.008   18.103576   14.720967   32.956824
  66 H     1.0000    0     1.008   16.100467   13.095802   31.482837
  67 O     8.0000    0    15.999   27.741180   31.501735   14.475302
  68 H     1.0000    0     1.008   28.893913   31.048200   13.114699
  69 H     1.0000    0     1.008   27.514413   29.895467   15.363473
  70 O     8.0000    0    15.999   18.216960   36.018180   21.164933
  71 H     1.0000    0     1.008   17.555556   37.133119   19.728741
  72 H     1.0000    0     1.008   19.483076   34.808755   20.465734
  73 O     8.0000    0    15.999   13.095802   28.856118   27.325440
  74 H     1.0000    0     1.008   14.343021   27.608899   27.797871
  75 H     1.0000    0     1.008   14.078460   30.103337   26.437269
  76 O     8.0000    0    15.999   12.793446   23.168042   24.094008
  77 H     1.0000    0     1.008   13.114699   22.563330   25.775864
  78 H     1.0000    0     1.008   14.418610   23.716063   23.394810
  79 O     8.0000    0    15.999   16.875254   21.958618   14.380816
  80 H     1.0000    0     1.008   17.102022   23.753858   13.983973
  81 H     1.0000    0     1.008   17.253200   21.051549   12.963521
  82 O     8.0000    0    15.999   15.798110   27.476618   34.279632
  83 H     1.0000    0     1.008   14.154049   28.005741   33.448153
  84 H     1.0000    0     1.008   16.554001   28.950604   34.978831
  85 O     8.0000    0    15.999   27.627796   11.451740   15.949289
  86 H     1.0000    0     1.008   27.174262   12.661165   14.796556
  87 H     1.0000    0     1.008   26.815214   11.867480   17.479967
  88 O     8.0000    0    15.999   14.191843   18.368138   23.867241
  89 H     1.0000    0     1.008   13.417056   19.993302   23.413707
  90 H     1.0000    0     1.008   14.172946   17.120919   22.563330
  91 O     8.0000    0    15.999   26.569549   27.722282   21.580672
  92 H     1.0000    0     1.008   27.193159   26.153810   22.147590
  93 H     1.0000    0     1.008   28.043536   28.856118   21.561775
  94 O     8.0000    0    15.999   21.750748   31.860783   24.112905
  95 H     1.0000    0     1.008   20.465734   32.578879   25.227844
  96 H     1.0000    0     1.008   22.544433   30.613563   25.038871
  97 O     8.0000    0    15.999   24.566440   11.621816   20.749193
  98 H     1.0000    0     1.008   23.186940   11.546227   19.520871
  99 H     1.0000    0     1.008   24.623132   13.454850   20.768090
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 111 H     1.0000    0     1.008   17.253200   27.476618   16.421720
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 257 Q     0.6645    0     0.000   10.355699   29.819878   33.089105
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 263 Q     0.6645    0     0.000    6.538452   16.667385   11.697405
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 266 Q     0.6645    0     0.000   22.506638   35.148906   31.671810
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 269 Q     0.6645    0     0.000   19.842124   17.328789   36.830762
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 518 Q     0.6645    0     0.000   25.624686   31.293865   31.331659
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 523 Q     0.6645    0     0.000   22.922378   29.120680   35.073317
 524 Q     0.6645    0     0.000   22.034207   31.766296   35.205598
 525 Q    -1.3290    0     0.000   21.883029   30.235618   35.451262
 526 Q     0.6645    0     0.000   10.998206    8.182514    7.029781
 527 Q     0.6645    0     0.000    8.484870    9.467528    5.952637
 528 Q    -1.3290    0     0.000    9.391939    8.484870    6.859706
 529 Q     0.6645    0     0.000   16.157158    3.779452   16.554001
 530 Q     0.6645    0     0.000   18.027987    3.325918   18.802775
 531 Q    -1.3290    0     0.000   17.215405    2.929076   17.461069
 532 Q     0.6645    0     0.000    2.834589   30.708050   23.111351
 533 Q     0.6645    0     0.000    2.759000   28.081330   21.656261
 534 Q    -1.3290    0     0.000    2.777897   29.725392   21.769645
 535 Q     0.6645    0     0.000   36.698482   28.440378   20.616912
 536 Q     0.6645    0     0.000   38.626002   29.234063   22.846789
 537 Q    -1.3290    0     0.000   37.737831   28.175817   21.883029
 538 Q     0.6645    0     0.000   23.375912   20.957063   11.300562
 539 Q     0.6645    0     0.000   20.579118   21.032652   10.280110
 540 Q    -1.3290    0     0.000   21.939720   21.637364   10.865925
 541 Q     0.6645    0     0.000   10.620261   11.168281   11.659610
 542 Q     0.6645    0     0.000   11.886377   11.470638    9.259658
 543 Q    -1.3290    0     0.000   11.867480   11.281665   10.790336
 544 Q     0.6645    0     0.000   29.063988   35.470160   25.851454
 545 Q     0.6645    0     0.000   26.493960   35.451262   24.528645
 546 Q    -1.3290    0     0.000   28.024639   35.130009   24.604234
 547 Q     0.6645    0     0.000    7.313240   10.733644   26.002632
 548 Q     0.6645    0     0.000    9.562014   12.358809   26.437269
 549 Q    -1.3290    0     0.000    8.654946   11.395049   25.586892
 550 Q     0.6645    0     0.000   33.013516   19.086234   21.108241
 551 Q     0.6645    0     0.000   33.032413   18.953953   23.905036
 552 Q    -1.3290    0     0.000   32.578879   18.481522   22.487741
 553 Q     0.6645    0     0.000   30.027748   24.169597   18.916159
 554 Q     0.6645    0     0.000   30.934817   25.019974   16.062672
 555 Q    -1.3290    0     0.000   31.085995   24.679823   17.687837
 556 Q     0.6645    0     0.000   10.110035   31.010406   18.651597
 557 Q     0.6645    0     0.000    9.467528   31.142687   15.930391
 558 Q    -1.3290    0     0.000    9.845473   30.367899   17.290994
 559 Q     0.6645    0     0.000   11.716302   17.366583   31.520632
 560 Q     0.6645    0     0.000   13.303672   18.405933   33.807201
 561 Q    -1.3290    0     0.000   12.132042   17.555556   33.108002
 562 Q     0.6645    0     0.000   14.021768    6.708528   26.815214
 563 Q     0.6645    0     0.000   14.702069    8.654946   24.849899
 564 Q    -1.3290    0     0.000   14.531994    8.144720   26.361680
 565 Q     0.6645    0     0.000    5.461309   16.610693   20.465734
 566 Q     0.6645    0     0.000    5.499103   19.218515   21.996412
 567 Q    -1.3290    0     0.000    5.234541   17.631145   21.731851
 568 Q     0.6645    0     0.000   12.434398    9.165172   17.102022
 569 Q     0.6645    0     0.000   10.676953    9.958857   19.426385
 570 Q    -1.3290    0     0.000   12.037555    9.788781   18.557111
 571 Q     0.6645    0     0.000    6.254994   29.196269   25.775864
 572 Q     0.6645    0     0.000    4.119603   29.366344   27.684488
 573 Q    -1.3290    0     0.000    5.102261   29.895467   26.550652
 574 Q     0.6645    0     0.000   18.443727   37.605550   24.415262
 575 Q     0.6645    0     0.000   19.804330   39.476379   25.851454
 576 Q    -1.3290    0     0.000   18.840570   38.285851   25.719173
 577 Q     0.6645    0     0.000   23.451501   24.396364   -0.283459
 578 Q     0.6645    0     0.000   22.903481   26.021529    2.116493
 579 Q    -1.3290    0     0.000   23.357015   24.736515    1.247219
 580 Q     0.6645    0     0.000   30.178926   11.621816   11.451740
 581 Q     0.6645    0     0.000   31.634015   13.908384   12.661165
 582 Q    -1.3290    0     0.000   30.745844   13.114699   11.546227
 583 Q     0.6645    0     0.000    9.618706   18.972850   11.772994
 584 Q     0.6645    0     0.000    7.105370   20.087789   12.906829
 585 Q    -1.3290    0     0.000    8.220309   19.823227   11.754097
 586 Q     0.6645    0     0.000   27.230954   21.542878   32.711159
 587 Q     0.6645    0     0.000   27.854563   19.879919   30.519077
 588 Q    -1.3290    0     0.000   27.949050   21.202727   31.350557
 589 Q     0.6645    0     0.000   30.991509   16.138261   29.309652
 590 Q     0.6645    0     0.000   28.534865   15.646932   30.462385
 591 Q    -1.3290    0     0.000   29.460830   16.346131   29.517522
 592 Q     0.6645    0     0.000   14.607583   38.814975   17.668939
 593 Q     0.6645    0     0.000   16.894152   40.345653   17.120919
 594 Q    -1.3290    0     0.000   16.062672   39.003947   17.253200
 595 Q     0.6645    0     0.000   16.516206   35.810310    7.407726
 596 Q     0.6645    0     0.000   16.705179   32.956824    6.954192
 597 Q    -1.3290    0     0.000   16.648487   34.298529    7.880158
 598 Q     0.6645    0     0.000   10.639158   35.337879   36.698482
 599 Q     0.6645    0     0.000   11.621816   34.128454   34.166249
 600 Q    -1.3290    0     0.000   11.432843   35.281187   35.243392
 601 Q     0.6645    0     0.000   28.931707    7.766774   10.355699
 602 Q     0.6645    0     0.000   26.267193    7.955747    9.316350
 603 Q    -1.3290    0     0.000   27.571104    8.522665   10.015549
 604 Q     0.6645    0     0.000   34.166249   20.938166   28.459276
 605 Q     0.6645    0     0.000   36.377228   19.653152   27.060878
 606 Q    -1.3290    0     0.000   34.978831   20.465734   27.136467
 607 Q     0.6645    0     0.000   19.464179   15.495754   41.025954
 608 Q     0.6645    0     0.000   17.385480   17.366583   40.326756
 609 Q    -1.3290    0     0.000   18.897261   16.931946   40.780290
 610 Q     0.6645    0     0.000   15.401268    3.099151   28.383687
 611 Q     0.6645    0     0.000   14.248535    2.664514   25.397919
 612 Q    -1.3290    0     0.000   14.267432    3.193637   27.041981
 613 Q     0.6645    0     0.000   14.210741   32.843440   10.242316
 614 Q     0.6645    0     0.000   12.415501   33.334769   12.302117
 615 Q    -1.3290    0     0.000   13.058008   32.503290   11.243870

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.116825859299     0.00000000     0.00000000
 H      1   2   0     1.080925529350   117.02877515     0.00000000
 C      1   2   3     1.510297983843   105.94246118   241.38938814
 H      4   1   2     1.067988763986   114.74646729   293.17167131
 H      4   1   2     1.116198907005   109.79848281    51.87520386
 C      4   1   2     1.503728698935   111.85420462   173.83362212
 H      7   4   1     1.076336378647   110.85503343    67.81749702
 H      7   4   1     1.056692954457   105.91816270   309.64530115
 C      7   4   1     1.551612064918   109.43125670   183.79667418
 H     10   7   4     1.053043208990   108.22847843    40.02153757
 H     10   7   4     1.125477676367   113.26988934   274.84481581
 O     10   7   4     1.433666627916   112.04694738   155.54905282
 H     13  10   7     0.995690715032   107.78834238   163.13244565
 O      1   2   3     1.344172607964   109.42255915   125.52049023
 H     15   1   2     0.991866926558   108.06354687    44.56510217
 O      5   4   1     2.919931506046   122.47507868    88.87404183
 H     17   5   4     0.968813707583    86.10825012   326.95409240
 H     17   5   4     0.966333275842    55.59326003   211.40118983
 O      9   7   4     2.792454117797   157.30530520   128.71870367
 H     20   9   7     0.964831591523    73.68860468   346.52296451
 H     20   9   7     0.969587541174   164.51131744   269.78352960
 O      3   1   2     3.479209680373   104.26375319    71.46491929
 H     23   3   1     0.956556323485   141.86466363   198.67795925
 H     23   3   1     0.981325634028    49.36679079   254.21754568
 O     19  17   5     3.035341825890   116.43746209   110.60182891
 H     26  19  17     1.012126474310    82.27036981   314.53485830
 H     26  19  17     0.947892398957    77.11491714   196.13494290
 O     11  10   7     2.286044618987   167.53953348   102.23015510
 H     29  11  10     0.992673158698    89.77276496   141.84213997
 H     29  11  10     0.966850557222   170.13758335    17.62158252
 O     30  29  11     2.869651546791   109.17192925   290.38039715
 H     32  30  29     0.972676719162   148.29918874   225.71509195
 H     32  30  29     0.956085770211   103.26841368    65.62909496
 O      6   4   1     2.643274484423   159.85357082   308.82946490
 H     35   6   4     0.976217188949   106.00560422    87.12910045
 H     35   6   4     0.927685291465    62.87778998   179.07882988
 O     19  17   5     2.090239220759   141.41055100   253.05347297
 H     38  19  17     0.947048045244   105.59873473    36.14951236
 H     38  19  17     0.937496666661    80.44444093   283.71896639
 O     30  29  11     2.508724775658   133.05947400   215.46292305
 H     41  30  29     0.953467356547    52.94700907    74.89505375
 H     41  30  29     0.981121806913    82.96868669   325.89782377
 O     34  32  30     1.982674960754   135.63631546   176.50931506
 H     44  34  32     0.973704267219    96.28965771   347.11410225
 H     44  34  32     0.959062041789   142.77467756   111.36806735
 O     23   3   1     2.761539425755    90.97088092   121.87638467
 H     47  23   3     0.958853482029    37.84095845     8.58363688
 H     47  23   3     0.924878370382    89.54684930   117.90944116
 O     23   3   1     3.150174598336   115.88722077   326.84086154
 H     50  23   3     0.925418824101    21.34837382   162.17725628
 H     50  23   3     0.975397354928   107.27001463    75.13432040
 O     26  19  17     3.238317464363    92.98405880    49.80037418
 H     53  26  19     0.948525170989    98.31681128     0.42224959
 H     53  26  19     0.907138357694    12.36128579   260.49387392
 O      2   1   3     2.786772326546   142.63371946   342.64421474
 H     56   2   1     0.976729235766    77.28282838   144.11972134
 H     56   2   1     0.945621488758   161.23104388    55.09053212
 O     33  32  30     1.846293584455   160.86264611   189.28439127
 H     59  33  32     0.939095309327   107.29992627   241.35027325
 H     59  33  32     0.985088828482   111.20981767   125.80109812
 O     25  23   3     1.983607824143   168.93826322   267.70260099
 H     62  25  23     0.994685880065   125.87305469    61.13315550
 H     62  25  23     1.012472221841    96.64785485   183.88466314
 O     22  20   9     1.940953373989   142.92057212   217.74709369
 H     65  22  20     0.964624279189   121.15360286   125.06993788
 H     65  22  20     1.015529418579   112.74230486   250.73799716
 O     54  53  26     1.780954800100   173.52355690   323.72052321
 H     68  54  53     0.973704267219   145.12053648   190.54089173
 H     68  54  53     0.978672570373   112.27224287     8.27553399
 O     26  19  17     2.980788486290   173.87719939   146.83604684
 H     71  26  28     1.023816389789   111.03096941   280.22675064
 H     71  26  28     0.997697348899    15.22103505   195.45609336
 O     51  50  23     2.963022105891   122.46296592   258.43205213
 H     74  51  50     0.966281532474    60.57273530   144.74573968
 H     74  51  50     0.962756459340    64.35762089    20.81886024
 O     48  47  23     3.005228776649    90.48715163   249.03070229
 H     77  48  47     0.960937042683    22.89143554   323.22732448
 H     77  48  47     0.980102035504    87.19968096   172.78712683
 O     12  10   7     2.525747414133   144.03532676   359.72214496
 H     80  12  10     0.980306074652   127.57013301    77.05040330
 H     80  12  10     0.912633551871    84.17359196   185.14666820
 O     24  23   3     1.901289036417   151.85886934   189.14765523
 H     83  24  23     1.014347080639    95.94951330    27.04715047
 H     83  24  23     0.951472542956   115.92869656   274.13190506
 O     32  30  29     2.969326522968    87.25281656   321.28066163
 H     86  32  30     0.916133178091    12.26590798   234.49904460
 H     86  32  30     0.943080060228    94.56957895    52.32310399
 O     21  20   9     1.760255663249   166.15394473    62.78160463
 H     89  21  20     0.982496819333   132.15063778   219.14556921
 H     89  21  20     0.954882191686   107.36646827    11.08833133
 O     18  17   5     1.758436805802   172.04400869   121.50570518
 H     92  18  17     0.942231394085   103.99539011   304.21735406
 H     92  18  17     0.984123975930   113.61402184    58.07398801
 O     27  26  19     1.926084110313   129.06724404   193.98472796
 H     95  27  26     0.977189848494   135.71129167    24.37840141
 H     95  27  26     0.923092628072   107.11044606   160.96244191
 O     88  86  32     2.103782308130   161.76508831   123.54095435
 H     98  88  86     0.978263768112    83.00599374   293.59713357
 H     98  88  86     0.970515327030    85.94164069   198.99741476
 O     63  62  25     1.827046797430   168.41270954   303.33301796
 H    101  63  62     0.957914401186   103.09748609    53.40855048
 H    101  63  62     0.952102935611   116.78826633   166.87310288
 O     99  98  88     2.106964641374   158.88663039   102.54407190
 H    104  99  98     0.954829827770   154.84522509   185.47610703
 H    104  99  98     1.000699755171   102.23988713    52.95524918
 O     91  89  21     1.972561786105   172.55849585   258.54549086
 H    107  91  89     0.933220231242    91.09877608    52.50073627
 H    107  91  89     1.027715914054   136.60673616   170.84500305
 O     28  26  19     2.076270695261   177.49464434   355.94740789
 H    110  28  26     0.959635347411   135.90661607   225.99529480
 H    110  28  26     0.963379468330    91.35501124   334.34874601
 O     30  29  11     2.013380242279   150.35955106    14.07394694
 H    113  30  29     0.976985158536   113.85760909    76.40174515
 H    113  30  29     0.964676111449    92.95421317   180.88247075
 O     20   9   7     2.567878501799    75.40090360    98.93695562
 H    116  20   9     0.972059668950    15.44389618   293.58521665
 H    116  20   9     0.978263768112   105.88570761    17.97988748
 Q    116  20   9     5.500554517501   122.19641814   156.62483755
 Q    119 116  20     1.569362928070    13.97935805   348.04569637
 Q    119 116  20     0.857088093489    37.13780778   328.07487829
 Q     53  26  19     2.151162476430   136.88173306   117.13549167
 Q    122  53  26     1.541038610808   118.39791976   116.34108598
 Q    122  53  26     0.855219270129   141.72184720   132.34260373
 Q     45  44  34     3.272628912663   115.72422269   242.78805042
 Q    125  45  44     1.557337471456    82.34392658   220.59416107
 Q    125  45  44     0.850058821494    69.37134574   244.18746830
 Q    105 104  99     4.622131542914   104.08449880   154.26359192
 Q    128 105 104     1.544700618243   164.63456364    15.82749351
 Q    129 128 105     0.851880273278    25.65249191   160.45059676
 Q    109 107  91     3.649794514764   111.91384223   103.17576731
 Q    131 109 107     1.565790535161   132.65968440   176.09447562
 Q    132 131 109     0.854283325367    24.15587543   272.95984445
 Q    101  63  62     2.196497211471   101.39971884   299.85267697
 Q    134 101  63     1.648635799684   152.56638308   354.03334177
 Q    135 134 101     0.887918915217    21.92282900   117.44420869
 Q     78  77  48     4.915801053745    98.44826866   156.02284590
 Q    137  78  77     1.562657992012    76.89671416    62.47330521
 Q    138 137  78     0.847466813510    24.89990792    97.80289179
 Q     71  26  28     2.147440336773    83.79289556    50.19521728
 Q    140  71  26     1.576990805300   106.25459641   155.20548307
 Q    141 140  71     0.864754300365    25.71040017   210.62595294
 Q    115 113  30     3.483518336395   135.86718762   272.74215878
 Q    143 115 113     1.511621645783    45.68766094   261.28175198
 Q    143 115 113     0.833006602615    62.52224119   285.47828943
 Q    143 115 113     5.593353198217   116.34316750    64.18375646
 Q    146 143 115     1.582529620576   110.66931759   118.42614977
 Q    146 143 115     0.854283325367    93.18159718   101.60409038
 Q     47  23   3     1.739712619946   119.04277584   244.81644237
 Q    149  47  23     1.622652150031   128.38010894   199.20705684
 Q    150 149  47     0.882439799646    24.89903326   153.94049395
 Q     36  35   6     2.494032878693   136.86078342   239.13470081
 Q    152  36  35     1.475838744579    65.57009768   182.16716065
 Q    153 152  36     0.799687438941    26.09568071   333.04457963
 Q     43  41  30     2.386859861827   157.86458531   104.07232542
 Q    155  43  41     1.509337603056    62.00013717   162.31061648
 Q    155  43  41     0.823528991597    38.27150627   166.92515492
 Q    106 104  99     4.190346047763   152.00160226   210.95467576
 Q    158 106 104     1.557080601639   121.40684225   243.07999082
 Q    158 106 104     0.850470458041   127.93121209   214.31927375
 Q    115 113  30     2.376005050500   133.38086314   155.21241284
 Q    161 115 113     1.555281325034    99.89308615    50.19866292
 Q    161 115 113     0.824742384021    90.34501787    71.88493001
 Q     86  32  30     4.044205731661   125.22612584   230.58805028
 Q    164  86  32     1.606673582281   134.08225394   357.58750434
 Q    164  86  32     0.870517087713   111.59998309     3.82917744
 Q     72  71  26     4.426070491983   167.04268070    20.94057620
 Q    167  72  71     1.465605676845    86.67178213    62.76688577
 Q    168 167  72     0.801623352953    27.21525747   143.12979826
 Q     86  32  30     2.603440031958    92.66249509   159.54120445
 Q    170  86  32     1.463864747851   104.89292638   270.07093323
 Q    171 170  86     0.805853584716    25.99689455   183.27571022
 Q    137  78  77     3.475183448395    70.32280832   330.52348723
 Q    173 137  78     1.472888318916   120.82579789    61.69385439
 Q    173 137  78     0.820304821393   131.16174684    91.82011416
 Q    166 164  86     1.808894690135    99.26411609    85.74279943
 Q    176 166 164     1.508442905781   125.39394839   336.64733239
 Q    177 176 166     0.840119039184    27.45920457   177.13385818
 Q    155  43  41     3.375885069134   164.39637250   200.00514404
 Q    179 155  43     1.620678870104   143.60960915    87.78877090
 Q    179 155  43     0.859360227146   146.07699866    48.75137162
 Q     85  83  24     2.336792673730   156.96408066   161.30307281
 Q    182  85  83     1.498465882161    59.77494377   318.03018575
 Q    182  85  83     0.801249024960    55.86725229   348.69173197
 Q    161 115 113     4.515185488992   152.87896182   205.19563659
 Q    185 161 115     1.576927392114    24.76130107    62.92763885
 Q    185 161 115     0.844630096551    13.04118738   347.80958186
 Q    182  85  83     5.175760813639   111.60994261   198.00393037
 Q    188 182  85     1.562881953316    73.66636015   117.04703374
 Q    189 188 182     0.845221864365    23.23974063   260.27772415
 Q    141 140  71     2.407259853028   169.93472468   146.92596614
 Q    191 141 142     1.613288566872    96.74154984   289.83907370
 Q    191 141 142     0.867352292901    79.45526687   276.01245157
 Q     67  65  22     3.360907615511   140.81425279   242.23307573
 Q    194  67  65     1.454303957225    56.28391032    43.45180290
 Q    194  67  65     0.800812087821    68.45930716    15.77109223
 Q    151 150 149     3.612118491966    98.40297427   200.63307056
 Q    197 151 150     1.551418705572   166.29257351   225.50174701
 Q    197 151 150     0.849058301885   147.34398767   267.60438116
 Q     83  24  23     3.996135633334    83.48934659   184.63464930
 Q    200  83  24     1.584771276872    92.85558436    62.96845471
 Q    200  83  24     0.851175657547   115.36111374    64.59177855
 Q     94  92  18     5.026748452031   168.93014823   149.01239100
 Q    203  94  92     1.560160248180   168.83868389    17.16688983
 Q    203  94  92     0.851704173995   145.81232933    42.24349108
 Q     61  59  33     2.617899921693   148.05031829   280.48585135
 Q    206  61  59     1.535382688453    75.41159670   197.11985716
 Q    207 206  61     0.835583628370    26.15233932   353.12761847
 Q    191 141 142     2.506371879829    73.17986195   109.75233342
 Q    209 191 141     1.572323122008    69.51717435   262.05646945
 Q    210 209 191     0.855862138431    23.48721010   297.26951641
 Q     69  68  54     2.862359166841   138.67067495   277.55597040
 Q    212  69  68     1.546641522784   104.24424028   323.87971781
 Q    213 212  69     0.848822714116    24.39659592   157.08498707
 Q    126 125  45     3.662608360172   127.02260437    75.93503879
 Q    215 126 125     1.532318504750    68.85188617    56.00958047
 Q    216 215 126     0.835344240418    25.80206974   121.47158968
 Q     77  48  47     2.661540907069   123.48634533    61.57940626
 Q    218  77  48     1.553962676514    93.41821701    20.29279798
 Q    218  77  48     0.835523787812   118.54702280    22.79883084
 Q    148 146 143     1.993012794741    89.89231360   329.11416021
 Q    221 148 146     1.493720187987   142.15937906    18.04723594
 Q    221 148 146     0.832225930863   154.85038375   332.24855749
 Q     66  65  22     3.370356064276    96.34680668   228.34188260
 Q    224  66  65     1.500733154162    53.18817819    70.01371681
 Q    224  66  65     0.806225774830    77.17419420    82.47364331
 Q    174 173 137     3.394907951624   135.03143970   189.77094740
 Q    227 174 173     1.543761639632    72.32542338   307.82733148
 Q    228 227 174     0.845517592957    24.21819536   266.19756606
 Q    213 212  69     1.905098422654    88.33329928    95.43740408
 Q    230 213 212     1.522268044728   105.01445169   247.83309026
 Q    231 230 213     0.826619622317    24.67919296   218.57498656
 Q     67  65  22     1.989321492369   141.95162202    74.69341021
 Q    233  67  65     1.551869839903    99.64060081   173.83835629
 Q    234 233  67     0.846049643933    25.44494451   355.17759502
 Q     68  54  53     1.870962319236    74.55824937   101.14700086
 Q    236  68  54     1.517201370946   134.76890546   359.23997143
 Q    237 236  68     0.836779540859    25.55120758   201.24324409
 Q    146 143 115     2.600115382055   114.45656278   327.15462824
 Q    239 146 143     1.576610287928    53.06230601   265.99078276
 Q    239 146 143     0.833366666000    69.04331142   245.79151362
 Q     82  80  12     3.654120961326   114.68423328   209.07536933
 Q    242  82  80     1.566556733732    79.49172209   179.05581804
 Q    243 242  82     0.826740588093    25.95561746   126.74784693
 Q    239 146 143     3.840898332422   155.80781259   131.19204115
 Q    245 239 146     1.623730273167    82.22412184   223.25174818
 Q    246 245 239     0.851997652579    21.48338723     0.92406636
 Q    141 140  71     2.954505034689    75.34596605    98.02199379
 Q    248 141 140     1.504160895649    94.79523107    57.65998897
 Q    248 141 140     0.834805366538    99.04385055    31.53676363
 Q    246 245 239     1.963720957774    85.09019605   265.93924744
 Q    251 246 245     1.443086968966   118.20404085   263.22869890
 Q    252 251 246     0.797621464104    28.14865813   197.00965662
 Q    138 137  78     2.742662939553   105.95913390   229.69208226
 Q    254 138 137     1.562081944073   156.07672106    21.71038600
 Q    254 138 137     0.849234949822   153.71860432   325.17380860
 Q     74  51  50     2.381197177892    77.83747225   268.86513869
 Q    257  74  51     1.471937498673   123.10248107   253.11019206
 Q    258 257  74     0.824742384021    27.27467345   114.13866539
 Q    156 155  43     4.025891205684   111.65697820   273.48783602
 Q    260 156 155     1.645782488666    74.10164449    52.98973126
 Q    260 156 155     0.882099767600    53.98933281    44.45138784
 Q    133 132 131     2.028866678715   113.40189334   250.01478791
 Q    263 133 132     1.523450032000   151.01369356   156.98589781
 Q    264 263 133     0.835404093837    25.43897043   190.45198700
 Q     50  23   3     1.720639416031   110.64187408   279.59516779
 Q    266  50  23     1.492514656544   128.17950642   193.00734678
 Q    266  50  23     0.830240928888   155.42072875   196.84735168
 Q    136 135 134     1.880265938637    93.17266326   217.56771552
 Q    269 136 135     1.501765627520   151.51989225   307.93075402
 Q    269 136 135     0.823286098510   160.73352725   246.55842990
 Q    227 174 173     4.411587016029   153.06627486   168.35281858
 Q    272 227 174     1.613102600581    57.22663505    76.52494205
 Q    273 272 227     0.849352694703    20.97571981   102.21381032
 Q    130 129 128     3.873009166010   106.76165217   111.72345121
 Q    275 130 129     1.541622521890     7.78415404   304.04604703
 Q    275 130 129     0.843682404700    22.68527133   207.91091383
 Q     46  44  34     2.309523760432   161.02373150   145.24171364
 Q    278  46  44     1.416686274374    61.33651134   123.18632411
 Q    279 278  46     0.810123447383    29.65163648    50.77286345
 Q    111 110  28     2.457030728339   124.16151220   163.95998139
 Q    281 111 110     1.565439235486    91.94432875     4.60662140
 Q    282 281 111     0.840178552452    25.67388716   107.89944518
 Q    139 138 137     1.916455060783    89.23092122   226.84533293
 Q    284 139 138     1.650060604948   151.79552118    41.48426968
 Q    284 139 138     0.874414089548   171.23387419    84.22152165
 Q    244 243 242     3.232537702796    99.78303451   244.20988725
 Q    287 244 243     1.563233827679    25.06874562   245.21580150
 Q    287 244 243     0.845340168216    48.89275492   240.60890245
 Q    222 221 148     3.056583059562   117.07924860    17.58865783
 Q    290 222 221     1.500566559670    98.90890623    66.99892289
 Q    291 290 222     0.828613299435    25.17318704   240.76661044
 Q    193 191 141     2.099928570214   125.26928287   290.71520209
 Q    293 193 191     1.571591549990   138.04545520   217.91835380
 Q    293 193 191     0.862612311528   148.08516523   178.26964098
 Q    186 185 161     3.690054200144   103.70153290   197.48287816
 Q    296 186 185     1.547804897266    87.51437326   140.63429323
 Q    297 296 186     0.825893455598    24.47009295   240.80402711
 Q    283 282 281     2.081489851044   132.92413793   188.29774136
 Q    299 283 282     1.512944149663   120.46350644    27.05771557
 Q    300 299 283     0.820060973343    24.97397193   197.01995021
 Q    116  20   9     1.708127629892   115.64864492   163.08867439
 Q    302 116  20     1.575404709908   126.06778226    72.10197022
 Q    303 302 116     0.843148859929    24.47941543   162.83222491
 Q    267 266  50     2.885619517539    98.24464658   291.93505855
 Q    305 267 266     1.539447953001    42.87624971   310.69114025
 Q    305 267 266     0.833606621855    58.07035028   283.45983520
 Q    130 129 128     3.928320251711   122.37927521   239.56246073
 Q    308 130 129     1.635298137955   142.28250113   174.21287474
 Q    309 308 130     0.872353139503    20.65047830   279.22137760
 Q    119 116  20     2.006838309381    84.08538082   143.76484022
 Q    311 119 116     1.484082207966    78.48586706   132.92747432
 Q    312 311 119     0.819939022123    26.80514008    87.85925893
 Q    205 203  94     2.083002640421    94.97655559   319.00477557
 Q    314 205 203     1.442012482609   151.72802655    92.32080227
 Q    315 314 205     0.809258920247    29.19662091   203.12727336
 Q    162 161 115     3.423229469375   104.29618294   195.24705794
 Q    317 162 161     1.530424777635    71.35298651   294.80224970
 Q    318 317 162     0.842674314311    25.18015608   166.42444205
 Q    315 314 205     2.170230402515   113.81011072   344.24645453
 Q    320 315 314     1.466696969384    89.62559398   145.81187098
 Q    320 315 314     0.818168686763    62.80107874   151.17732931
 Q    226 224  66     3.511367255073   121.97667505   150.65142936
 Q    323 226 224     1.590628806479    23.63441877   150.49939091
 Q    324 323 226     0.847289796941    23.33349208   180.25321822
 Q    109 107  91     1.968171740474   135.39070867   297.97705168
 Q    326 109 107     1.571146078504    93.96643921   350.25687788
 Q    326 109 107     0.863539228987   118.29015125   343.36497007
 Q    273 272 227     2.375499947379   137.96927613   267.00721537
 Q    329 273 272     1.521052267347    92.96342534    89.60112747
 Q    330 329 273     0.836540495135    24.91524562     1.81009848
 Q    164  86  32     2.325790188302    98.77176510   146.89794915
 Q    332 164  86     1.619814804229    77.50473007    91.93602548
 Q    333 332 164     0.853404944912    22.01106009   320.35504406
 Q     94  92  18     2.347764894533   155.78512396   117.39059968
 Q    335  94  92     1.429580358007    74.93423082   181.08903983
 Q    336 335  94     0.787972080724    30.21810747   325.33900509
 Q    275 130 129     3.888971586422    97.26874520   283.88988407
 Q    338 275 130     1.523450032000    86.24894270    67.76156365
 Q    339 338 275     0.823346828499    25.39771323   139.86326373
 Q    172 171 170     2.004295387412   123.70992222   145.77803095
 Q    341 172 171     1.578290214124   160.37481814   309.80119846
 Q    341 172 171     0.846758525201   162.61208515    30.00380915
 Q    329 273 272     2.766170638265   120.92439957   253.79063136
 Q    344 329 273     1.624007389146    51.04240141   121.09107511
 Q    344 329 273     0.858428797280    33.55296384   100.86454672
 Q    272 227 174     2.349723387976    55.93863236   312.00593536
 Q    347 272 227     1.550999677627    95.37836212    81.31697225
 Q    348 347 272     0.843504593941    24.03970144   161.31030482
 Q    291 290 222     2.346508043881   125.89054466   322.05375963
 Q    350 291 290     1.555313473227   100.63449052   354.72249260
 Q    351 350 291     0.846522297403    25.67638709   136.92367980
 Q    337 336 335     2.230089684295    98.56798992   235.54605196
 Q    353 337 336     1.488186816230   168.59875652   358.65205692
 Q    354 353 337     0.827163828996    26.46254768   179.84338403
 Q    341 172 171     2.127862777531   104.51336260   134.78674532
 Q    356 341 172     1.510529708414   160.11183689    27.73979738
 Q    357 356 341     0.812096053432    25.00700881    32.33646431
 Q    230 213 212     3.074508090736    98.81608712   138.38887387
 Q    359 230 213     1.500166657408    29.17086349   102.36467728
 Q    359 230 213     0.832586331860    51.26247730    76.45833234
 Q    341 172 171     2.029088465297    74.26638167   302.34769553
 Q    362 341 172     1.486909546677   150.34898460   292.13428320
 Q    363 362 341     0.824499848393    26.32673124   265.92034123
 Q    182  85  83     4.239280599347   102.38201678   133.90894638
 Q    365 182  85     1.665352815472    43.03666805   349.03894809
 Q    366 365 182     0.902274902677    23.38306275   208.49033812
 Q    203  94  92     2.206626384325    84.23079916   231.04280424
 Q    368 203  94     1.529803909003    82.72622663   295.87314130
 Q    369 368 203     0.835104783845    23.81150867    31.22952818
 Q    127 125  45     2.024252948621   111.89236390    88.93859244
 Q    371 127 125     1.497497913187   126.59658275    66.18756484
 Q    372 371 127     0.814186710773    23.21779586   153.73761105
 Q    195 194  67     3.135825250233   116.89573515   221.49803274
 Q    374 195 194     1.557626399365    33.23273221    51.76195919
 Q    375 374 195     0.853346354067    25.41090971   172.18264495
 Q    274 273 272     3.801539161971   107.78614326   226.93971586
 Q    377 274 273     1.589874208861    16.67192068    36.02324434
 Q    378 377 274     0.863365507766    23.44715175   142.98671233
 Q    372 371 127     2.222903506678   127.20031289     8.66126141
 Q    380 372 371     1.494155279748    76.78823678   251.50547834
 Q    381 380 372     0.806845710158    25.72146183   297.13329264
 Q    150 149  47     2.083698634640    98.27113897   195.21883650
 Q    383 150 149     1.520723512017   124.75956109   211.61661596
 Q    383 150 149     0.824196578493   133.43267973   181.31734710
 Q    145 143 115     2.177062240727   123.50220856   177.67071367
 Q    386 145 143     1.561601741802   165.36494549   317.45581458
 Q    386 145 143     0.849764673307   168.43007503   191.21855742
 Q    330 329 273     2.560253893660   115.65445523   135.04673832
 Q    389 330 329     1.583950756810    63.33368966   201.69253668
 Q    390 389 330     0.849117188614    22.62001628   280.35485017
 Q    235 234 233     1.930259049972    99.65874451   247.42170738
 Q    392 235 234     1.472718574610   153.54722979   294.61008972
 Q    392 235 234     0.818290901819   171.26664345    28.57046070
 Q     41  30  29     2.446548589340   135.05254910   112.23822922
 Q    395  41  30     1.600624877977   140.96029194    42.64879704
 Q    395  41  30     0.862786184405   140.77465664    77.99469416
 Q    271 269 136     2.184147430921   116.68731650   228.04933942
 Q    398 271 269     1.549548321286   126.65930946   260.06761267
 Q    398 271 269     0.844748483278   150.58497346   247.83918737
 Q    349 348 347     2.194743720802   109.62255254   256.46022218
 Q    401 349 348     1.599937498779   127.37388700    58.91951162
 Q    402 401 349     0.860755482120    23.24134381   239.16225555
 Q    197 151 150     2.250399964451    63.30934462    73.38257177
 Q    404 197 151     1.559615337191    75.91396677    25.87022870
 Q    404 197 151     0.854458893101    71.20555266    50.63481946
 Q    126 125  45     2.598056966273   158.42218694   226.38685051
 Q    407 126 125     1.568821213523    75.58014285   262.97844408
 Q    407 126 125     0.846522297403    58.09390490   281.48635787
 Q    263 133 132     2.297825058615    81.06587402    97.52556485
 Q    410 263 133     1.577371230878    87.91290732    90.50054058
 Q    411 410 263     0.852525659438    23.30864441   270.70417403
 Q    168 167  72     2.419524746722   138.82170534    26.55366429
 Q    413 168 167     1.469591780053    79.33242411   170.60208496
 Q    413 168 167     0.811233628494    67.51045722   196.32803526
 Q    201 200  83     2.057036703610   126.99831727   294.79158203
 Q    416 201 200     1.520263135118    91.18732036   179.17242532
 Q    417 416 201     0.827163828996    24.81479489   342.18144152
 Q    121 119 116     2.004819193843   117.33750825   244.84080128
 Q    419 121 119     1.433143398268   137.94939694   336.50891871
 Q    419 121 119     0.806101730553   166.72423051   333.75061585
 Q    150 149  47     2.662235902395   151.74594388    16.13628807
 Q    422 150 149     1.552191998433    60.69961404   355.22567110
 Q    423 422 150     0.827163828996    25.11842946    34.08131213
 Q    163 161 115     2.107439204343   107.36334618   144.16328091
 Q    425 163 161     1.514562643142   135.21165793   356.77473148
 Q    425 163 161     0.819328993750   159.66753125    14.66611355
 Q    103 101  63     2.320021551624   117.82049472   121.13652592
 Q    428 103 101     1.588238017427    83.90556956   205.27412770
 Q    429 428 103     0.870976463517    25.16724465   313.19494135
 Q    244 243 242     2.099261775006   119.68514944   150.84859425
 Q    431 244 243     1.536033853794   152.03797342   201.43300949
 Q    432 431 244     0.808022276921    25.38645890   189.85293557
 Q    361 359 230     1.931372568926   104.25650832   131.85817712
 Q    434 361 359     1.610776210403   157.01891451    26.57765528
 Q    434 361 359     0.869540108333   177.92057112   103.23919625
 Q    310 309 308     2.098404155543   102.13146396   118.79052684
 Q    437 310 309     1.567194946393   157.54201416   265.46448405
 Q    438 437 310     0.846876614390    22.49910726   218.78034986
 Q    182  85  83     2.468947144027   119.52057296   207.88893324
 Q    440 182  85     1.645782488666    78.97161037   250.94124785
 Q    441 440 182     0.877781293945    21.74922108    10.15592892
 Q    159 158 106     2.236000894454   136.98538808    44.82649663
 Q    443 159 158     1.638108665504    76.19361032    60.75836488
 Q    443 159 158     0.875785361832    63.84505220    79.56183017
 Q    421 419 420     2.003347199065   105.56762115   136.99383077
 Q    446 421 419     1.631778171199   169.33980195    98.60649189
 Q    446 421 419     0.873784870549   161.02766260   198.13540050
 Q    357 356 341     2.455626193051   166.40713842   170.17494810
 Q    449 357 358     1.512911101156    71.98771883   153.63512586
 Q    449 357 358     0.822253002427    65.62860600   178.78294352
 Q    279 278  46     2.125111761767   146.73830328   253.94536126
 Q    452 279 278     1.571337010320    87.14884779   265.74908486
 Q    452 279 278     0.860755482120    75.00104453   287.99830259
 Q     86  32  30     2.064824447744   128.25415982   298.85408910
 Q    455  86  32     1.436732403755   167.79980078   144.14107255
 Q    455  86  32     0.803803458564   163.22681724   352.21215556
 Q    363 362 341     2.547037494816   131.73506453   140.34469145
 Q    458 363 362     1.558621185535    80.91266405   264.24427320
 Q    458 363 362     0.848822714116    56.20324712   265.22532503
 Q    443 159 158     2.361778990507   154.50255371   285.31361631
 Q    461 443 159     1.465230357316    61.62487026   316.47464954
 Q    462 461 443     0.804238770515    24.60459457    34.54576656
 Q    361 359 230     2.307054399012   137.26306151   257.14624848
 Q    464 361 359     1.486640507991   166.65139906    89.83954253
 Q    464 361 359     0.803554602998   141.41401278    74.07342643
 Q    312 311 119     2.214362210660   151.42872978   306.08881585
 Q    467 312 311     1.609906829602    77.43067147   261.73461159
 Q    468 467 312     0.852818855326    22.09841703    34.87428151
 Q    253 252 251     2.822162291577    82.95204220   179.42367764
 Q    470 253 252     1.439895829565    84.58187730   218.24362037
 Q    471 470 253     0.810802072025    28.17878558   208.28906938
 Q     44  34  32     2.360360142012   108.70370559   252.97335039
 Q    473  44  34     1.485597522884   145.29468398   218.24578731
 Q    473  44  34     0.818413098624   160.06506372   270.75035016
 Q    399 398 271     2.480020161208   146.06891276   346.85318369
 Q    476 399 398     1.583824485226    54.35209571   120.69417565
 Q    476 399 398     0.856212590424    43.07410613    94.51453615
 Q    198 197 199     2.414311496058   101.99443750   245.93066508
 Q    479 198 197     1.562113952309    88.04288232    52.71239384
 Q    480 479 198     0.843445315358    24.99102573   185.27138441
 Q    311 119 116     2.066543007053   104.08540708    33.26949112
 Q    482 311 119     1.503163331112    84.45053413   264.77914106
 Q    482 311 119     0.814432317630    68.63689907   243.52403639
 Q    352 351 350     1.777019977378   108.78873031   244.70735489
 Q    485 352 351     1.620925661466   153.11543524   333.45157549
 Q    485 352 351     0.879261053385   173.55833838    21.38145897
 Q    295 293 193     2.032805942534   131.26398083   216.31088722
 Q    488 295 293     1.631778171199   153.73024060   243.87128582
 Q    489 488 295     0.880567998510    22.55357800   197.25684703
 Q    487 485 486     1.958877229435   115.61441862   210.03055773
 Q    491 487 485     1.611986352300   137.19768778   275.94006424
 Q    492 491 487     0.860871651293    23.19962096   163.07317716
 Q    282 281 111     2.081465829650   110.80407305   157.25835311
 Q    494 282 281     1.452515060163   154.31833216   207.75524445
 Q    494 282 281     0.818168686763   172.67713744   305.25793573
 Q    474 473  44     2.726811324606   109.97434678     0.99188439
 Q    497 474 473     1.502464641847    88.37752013    94.64702358
 Q    497 474 473     0.827586853448    67.33752916   114.41958755
 Q    139 138 137     2.015440398523    80.57836819   129.52768771
 Q    500 139 138     1.476008130059   150.02088766   337.36920845
 Q    501 500 139     0.839344982710    28.55316195   175.01534173
 Q    202 200  83     1.899973684028   128.48018638   225.78242996
 Q    503 202 200     1.613257573979   142.72952700   218.25958601
 Q    503 202 200     0.868389313615   160.64825909   188.45654216
 Q    237 236  68     2.472953699526   161.23327270   337.63603693
 Q    506 237 236     1.484924240492    59.98332332   170.57204753
 Q    506 237 236     0.821583836258    45.94369151   142.12764923
 Q    448 446 421     1.920052082627    99.07427691   326.89991183
 Q    509 448 446     1.575595125659   111.42778422   185.56031147
 Q    509 448 446     0.855862138431   132.70380952   199.45257480
 Q    125  45  44     2.138995091158   142.43709145   126.38256336
 Q    512 125  45     1.511853167474   114.59633306   301.17746303
 Q    512 125  45     0.831504660239    90.01288570   307.27351707
 Q     53  26  19     1.910497317454   117.54025760   227.00302985
 Q    515  53  26     1.524007873995   135.31194834    66.33337676
 Q    515  53  26     0.823043133742   151.47930469    99.02484365
 Q    471 470 253     1.851323850654   165.21059282   300.12143500
 Q    518 471 472     1.555956297587    81.61615900   233.13009741
 Q    518 471 472     0.827224274305    77.21890098   208.92951568
 Q    448 446 421     2.237900802091   102.65504352    51.34389824
 Q    521 448 446     1.510000000000   152.45912940    34.22034449
 Q    522 521 448     0.835822947759    25.91301562   155.77561734
 Q    418 417 416     2.222925999668    96.63646112   231.04644349
 Q    524 418 417     1.478445129181   161.34452779    39.36480042
 Q    525 524 418     0.824257241400    26.84398580   158.01959854
 Q    216 215 126     2.826959497411    77.86788672   217.56235587
 Q    527 216 215     1.598812058999    96.26844054   198.27110254
 Q    528 527 216     0.855102333057    22.22239960   175.46781639
 Q    439 438 437     1.827183625146   114.59378919   129.11884746
 Q    530 439 438     1.566460979405   140.70965256    73.06504323
 Q    531 530 439     0.856212590424    24.52692864   199.71462870
 Q    173 137  78     3.515110240092   142.86884271   261.61663406
 Q    533 173 137     1.589528231898    34.31299638   207.95543641
 Q    534 533 173     0.872123844417    25.04721334   201.43645907
 Q    292 291 290     1.987385216811   113.36919165   131.64322763
 Q    536 292 291     1.615301829381   161.15801029    91.26259642
 Q    536 292 291     0.878066056741   174.09628882   245.45814885
 Q    113  30  29     2.098833009079   140.04618620   291.66802792
 Q    539 113  30     1.575944161447   151.30407927    76.57498491
 Q    540 539 113     0.846699474430    23.87197947    74.74935060
 Q    133 132 131     2.250399964451   116.85334647   164.82318644
 Q    542 133 132     1.444783720839   163.64643279    76.44522300
 Q    542 133 132     0.806721761204   168.18742936   227.34255047
 Q    316 315 314     2.028915966717   114.75364649   128.13351527
 Q    545 316 315     1.529607792867   170.20435268    69.05950971
 Q    546 545 316     0.828613299435    27.13998482   185.97473145
 Q    462 461 443     2.144574549882   135.99531784   193.64631639
 Q    548 462 461     1.486135929180   109.52888354   256.86367485
 Q    548 462 461     0.821583836258    83.30549234   256.53266646
 Q    156 155  43     2.145903073300    98.02560547   104.38087418
 Q    551 156 155     1.481688226315   149.31937224    67.78402902
 Q    552 551 156     0.826196102629    26.56782405   266.80332262
 Q     35   6   4     1.842091202954   118.29722195   285.11233657
 Q    554  35   6     1.647118696391   162.39895959   330.18554666
 Q    555 554  35     0.882269800005    22.64222544   204.07291354
 Q    249 248 141     2.012436334397   107.00955333   222.84220019
 Q    557 249 248     1.481249472574   164.08778605   347.73572812
 Q    557 249 248     0.808455317256   168.03192457   181.92371077
 Q    423 422 150     2.111610759586   137.40902808   274.95723244
 Q    560 423 422     1.572323122008    88.14799431   193.41397856
 Q    561 560 423     0.850764362206    24.62712459    56.45358303
 Q    303 302 116     2.298825787223   157.94636721    27.99062033
 Q    563 303 302     1.507348665704    56.54033229     0.67492555
 Q    563 303 302     0.841486779456    45.95341423   328.44172058
 Q    412 411 410     2.144714433206    93.26699731   263.96271211
 Q    566 412 411     1.600281225285   133.10467539    25.31857133
 Q    567 566 412     0.863017960416    22.55886220   179.73314568
 Q    439 438 437     2.258517212686   108.98386023   261.30258160
 Q    569 439 438     1.598186472224   153.26990554   195.92629315
 Q    570 569 439     0.859127464350    21.98506638   100.95270908
 Q    220 218  77     2.006713731452   125.13398073   237.36678441
 Q    572 220 218     1.518255577958   161.90966446    59.59315914
 Q    572 220 218     0.822860863087   172.76530426   207.53176998
 Q     71  26  28     1.917915535158   130.30482496   120.70021193
 Q    575  71  26     1.440867794074   143.63166613    88.85658637
 Q    575  71  26     0.806101730553   168.38937914    55.57858260
 Q    317 162 161     2.225084268067   123.47574090   120.85637961
 Q    578 317 162     1.560961242312    75.80372409    35.97331540
 Q    578 317 162     0.831264097625    63.15688270    15.91359578
 Q    297 296 186     2.342925521650   138.17421860   116.28460101
 Q    581 297 296     1.570541307957    79.03033489   196.17080881
 Q    581 297 296     0.846522297403    64.94564595   216.07460391
 Q    499 497 474     1.903706910215   128.22352190   112.88795125
 Q    584 499 497     1.573848785621   149.15260418    89.26942753
 Q    585 584 499     0.860116271210    24.34728868   202.51544763
 Q    505 503 202     2.073644135333   103.77593784   273.92426991
 Q    587 505 503     1.492950099635   129.65364935   240.38385919
 Q    588 587 505     0.828311535595    26.16583495   214.50399019
 Q    428 103 101     2.242364823128   129.99861554   319.88260402
 Q    590 428 103     1.459349170007    69.82894248    59.24473287
 Q    591 590 428     0.791833315793    26.04651702   319.88541959
 Q     72  71  26     2.100904567085   152.01885680   115.07649774
 Q    593  72  71     1.484688519522    74.17505771   159.06663882
 Q    593  72  71     0.807031597894    59.03331477   182.29020787
 Q    507 506 237     2.816043323530   148.34537177   173.96197343
 Q    596 507 506     1.532220610748    92.19952554   230.69092152
 Q    596 507 506     0.841070746133    68.35836362   242.12115590
 Q    183 182  85     2.698110449926   115.10079047   176.83480775
 Q    599 183 182     1.573403953217    51.09375397   136.33932648
 Q    600 599 183     0.840832920383    24.25355177   255.51956686
 Q    166 164  86     2.137334788937    96.46515293   320.75467647
 Q    602 166 164     1.516772890053   163.40374677   262.48337475
 Q    603 602 166     0.838450952650    25.65168992   181.19956941
 Q    247 246 245     1.776147516396   102.06475641   148.38867730
 Q    605 247 246     1.542368308803   136.52297601   213.30487484
 Q    606 605 247     0.856796358536    25.99528513   181.95345797
 Q    270 269 136     2.430905181203   145.89276885     7.56794486
 Q    608 270 269     1.525450753056    65.09311804   164.83362495
 Q    608 270 269     0.827345151675    61.30079095   135.49176097
 Q    563 303 302     2.206784991792    95.61090090   150.53296447
 Q    611 563 303     1.709210343989    69.55728709   247.47980936
 Q    612 611 563     0.914002188181    22.32733434   309.53745839
 Q    598 596 507     1.954354113256   120.65926953    82.76118507
 Q    614 598 596     1.469081345603   146.27023890   333.03056450
 Q    615 614 598     0.789176786278    25.34178003   168.71095231

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.110495013357     0.00000000     0.00000000
 H      1   2   0     2.042653221635   117.02877515     0.00000000
 C      1   2   3     2.854049570077   105.94246118   241.38938814
 H      4   1   2     2.018206278038   114.74646729   293.17167131
 H      4   1   2     2.109310245222   109.79848281    51.87520386
 C      4   1   2     2.841635420704   111.85420462   173.83362212
 H      7   4   1     2.033980983620   110.85503343    67.81749702
 H      7   4   1     1.996860291569   105.91816270   309.64530115
 C      7   4   1     2.932121868784   109.43125670   183.79667418
 H     10   7   4     1.989963272177   108.22847843    40.02153757
 H     10   7   4     2.126844578175   113.26988934   274.84481581
 O     10   7   4     2.709237294104   112.04694738   155.54905282
 H     13  10   7     1.881582765498   107.78834238   163.13244565
 O      1   2   3     2.540118105770   109.42255915   125.52049023
 H     15   1   2     1.874356852489   108.06354687    44.56510217
 O      5   4   1     5.517870876235   122.47507868    88.87404183
 H     17   5   4     1.830792582120    86.10825012   326.95409240
 H     17   5   4     1.826105245437    55.59326003   211.40118983
 O      9   7   4     5.276973524177   157.30530520   128.71870367
 H     20   9   7     1.823267473333    73.68860468   346.52296451
 H     20   9   7     1.832254915681   164.51131744   269.78352960
 O      3   1   2     6.574753458392   104.26375319    71.46491929
 H     23   3   1     1.807629483058   141.86466363   198.67795925
 H     23   3   1     1.854436696509    49.36679079   254.21754568
 O     19  17   5     5.735964773769   116.43746209   110.60182891
 H     26  19  17     1.912641849338    82.27036981   314.53485830
 H     26  19  17     1.791257038454    77.11491714   196.13494290
 O     11  10   7     4.319998259810   167.53953348   102.23015510
 H     29  11  10     1.875880410434    89.77276496   141.84213997
 H     29  11  10     1.827082765578   170.13758335    17.62158252
 O     30  29  11     5.422855523219   109.17192925   290.38039715
 H     32  30  29     1.838092616057   148.29918874   225.71509195
 H     32  30  29     1.806740266238   103.26841368    65.62909496
 O      6   4   1     4.995064872341   159.85357082   308.82946490
 H     35   6   4     1.844783134341   106.00560422    87.12910045
 H     35   6   4     1.753071139335    62.87778998   179.07882988
 O     19  17   5     3.949979681616   141.41055100   253.05347297
 H     38  19  17     1.789661441176   105.59873473    36.14951236
 H     38  19  17     1.771611951453    80.44444093   283.71896639
 O     30  29  11     4.740802771377   133.05947400   215.46292305
 H     41  30  29     1.801792181507    52.94700907    74.89505375
 H     41  30  29     1.854051519083    82.96868669   325.89782377
 O     34  32  30     3.746712688408   135.63631546   176.50931506
 H     44  34  32     1.840034400474    96.28965771   347.11410225
 H     44  34  32     1.812364604420   142.77467756   111.36806735
 O     23   3   1     5.218553222703    90.97088092   121.87638467
 H     47  23   3     1.811970483592    37.84095845     8.58363688
 H     47  23   3     1.747766827209    89.54684930   117.90944116
 O     23   3   1     5.952967264890   115.88722077   326.84086154
 H     50  23   3     1.748788136726    21.34837382   162.17725628
 H     50  23   3     1.843233872565   107.27001463    75.13432040
 O     26  19  17     6.119533142341    92.98405880    49.80037418
 H     53  26  19     1.792452804300    98.31681128     0.42224959
 H     53  26  19     1.714243061617    12.36128579   260.49387392
 O      2   1   3     5.266236494762   142.63371946   342.64421474
 H     56   2   1     1.845750762592    77.28282838   144.11972134
 H     56   2   1     1.786965640103   161.23104388    55.09053212
 O     33  32  30     3.488989237436   160.86264611   189.28439127
 H     59  33  32     1.774632948278   107.29992627   241.35027325
 H     59  33  32     1.861548103416   111.20981767   125.80109812
 O     25  23   3     3.748475544733   168.93826322   267.70260099
 H     62  25  23     1.879683902601   125.87305469    61.13315550
 H     62  25  23     1.913295217483    96.64785485   183.88466314
 O     22  20   9     3.667870315550   142.92057212   217.74709369
 H     65  22  20     1.822875709798   121.15360286   125.06993788
 H     65  22  20     1.919072482055   112.74230486   250.73799716
 O     54  53  26     3.365516829082   173.52355690   323.72052321
 H     68  54  53     1.840034400474   145.12053648   190.54089173
 H     68  54  53     1.849423132785   112.27224287     8.27553399
 O     26  19  17     5.632873902234   173.87719939   146.83604684
 H     71  26  28     1.934732588121   111.03096941   280.22675064
 H     71  26  28     1.885374753958    15.22103505   195.45609336
 O     51  50  23     5.599300308889   122.46296592   258.43205213
 H     74  51  50     1.826007464641    60.57273530   144.74573968
 H     74  51  50     1.819346041815    64.35762089    20.81886024
 O     48  47  23     5.679059357646    90.48715163   249.03070229
 H     77  48  47     1.815907842611    22.89143554   323.22732448
 H     77  48  47     1.852124430402    87.19968096   172.78712683
 O     12  10   7     4.772970896171   144.03532676   359.72214496
 H     80  12  10     1.852510008512   127.57013301    77.05040330
 H     80  12  10     1.724627473663    84.17359196   185.14666820
 O     24  23   3     3.592915580255   151.85886934   189.14765523
 H     83  24  23     1.916838187149    95.94951330    27.04715047
 H     83  24  23     1.798022530133   115.92869656   274.13190506
 O     32  30  29     5.611213930598    87.25281656   321.28066163
 H     86  32  30     1.731240808792    12.26590798   234.49904460
 H     86  32  30     1.782163036193    94.56957895    52.32310399
 O     21  20   9     3.326401129224   166.15394473    62.78160463
 H     89  21  20     1.856649915989   132.15063778   219.14556921
 H     89  21  20     1.804465832446   107.36646827    11.08833133
 O     18  17   5     3.322963986774   172.04400869   121.50570518
 H     92  18  17     1.780559289604   103.99539011   304.21735406
 H     92  18  17     1.859724796333   113.61402184    58.07398801
 O     27  26  19     3.639771479389   129.06724404   193.98472796
 H     95  27  26     1.846621194502   135.71129167    24.37840141
 H     95  27  26     1.744392263297   107.11044606   160.96244191
 O     88  86  32     3.975572407754   161.76508831   123.54095435
 H     98  88  86     1.848650608469    83.00599374   293.59713357
 H     98  88  86     1.834008176860    85.94164069   198.99741476
 O     63  62  25     3.452618081001   168.41270954   303.33301796
 H    101  63  62     1.810195877981   103.09748609    53.40855048
 H    101  63  62     1.799213799608   116.78826633   166.87310288
 O     99  98  88     3.981586146052   158.88663039   102.54407190
 H    104  99  98     1.804366878985   154.84522509   185.47610703
 H    104  99  98     1.891048479556   102.23988713    52.95524918
 O     91  89  21     3.727601557976   172.55849585   258.54549086
 H    107  91  89     1.763530659683    91.09877608    52.50073627
 H    107  91  89     1.942101621035   136.60673616   170.84500305
 O     28  26  19     3.923582993930   177.49464434   355.94740789
 H    110  28  26     1.813447995037   135.90661607   225.99529480
 H    110  28  26     1.820523358187    91.35501124   334.34874601
 O     30  29  11     3.804737261356   150.35955106    14.07394694
 H    113  30  29     1.846234386539   113.85760909    76.40174515
 H    113  30  29     1.822973658574    92.95421317   180.88247075
 O     20   9   7     4.852587113584    75.40090360    98.93695562
 H    116  20   9     1.836926560146    15.44389618   293.58521665
 H    116  20   9     1.848650608469   105.88570761    17.97988748
 Q    116  20   9    10.394541622780   122.19641814   156.62483755
 Q    119 116  20     2.965666138781    13.97935805   348.04569637
 Q    119 116  20     1.619661769338    37.13780778   328.07487829
 Q     53  26  19     4.065107950020   136.88173306   117.13549167
 Q    122  53  26     2.912140936225   118.39791976   116.34108598
 Q    122  53  26     1.616130204996   141.72184720   132.34260373
 Q     45  44  34     6.184372382886   115.72422269   242.78805042
 Q    125  45  44     2.942941319145    82.34392658   220.59416107
 Q    125  45  44     1.606378370348    69.37134574   244.18746830
 Q    105 104  99     8.734562771066   104.08449880   154.26359192
 Q    128 105 104     2.919061127378   164.63456364    15.82749351
 Q    129 128 105     1.609820415385    25.65249191   160.45059676
 Q    109 107  91     6.897112077992   111.91384223   103.17576731
 Q    131 109 107     2.958915294540   132.65968440   176.09447562
 Q    132 131 109     1.614361525719    24.15587543   272.95984445
 Q    101  63  62     4.150778183602   101.39971884   299.85267697
 Q    134 101  63     3.115470155981   152.56638308   354.03334177
 Q    135 134 101     1.677923578888    21.92282900   117.44420869
 Q     78  77  48     9.289517720419    98.44826866   156.02284590
 Q    137  78  77     2.952995645887    76.89671416    62.47330521
 Q    138 137  78     1.601480185120    24.89990792    97.80289179
 Q     71  26  28     4.058074125437    83.79289556    50.19521728
 Q    140  71  26     2.980080737728   106.25459641   155.20548307
 Q    141 140  71     1.634148800821    25.71040017   210.62595294
 Q    115 113  30     6.582895638279   135.86718762   272.74215878
 Q    143 115 113     2.856550928637    45.68766094   261.28175198
 Q    143 115 113     1.574154346690    62.52224119   285.47828943
 Q    143 115 113    10.569905714922   116.34316750    64.18375646
 Q    146 143 115     2.990547581707   110.66931759   118.42614977
 Q    146 143 115     1.614361525719    93.18159718   101.60409038
 Q     47  23   3     3.287580403425   119.04277584   244.81644237
 Q    149  47  23     3.066368174177   128.38010894   199.20705684
 Q    150 149  47     1.667569551004    24.89903326   153.94049395
 Q     36  35   6     4.713039109724   136.86078342   239.13470081
 Q    152  36  35     2.788931045084    65.57009768   182.16716065
 Q    153 152  36     1.511190252335    26.09568071   333.04457963
 Q     43  41  30     4.510511458902   157.86458531   104.07232542
 Q    155  43  41     2.852234713406    62.00013717   162.31061648
 Q    155  43  41     1.556244257462    38.27150627   166.92515492
 Q    106 104  99     7.918606436631   152.00160226   210.95467576
 Q    158 106 104     2.942455905539   121.40684225   243.07999082
 Q    158 106 104     1.607156250688   127.93121209   214.31927375
 Q    115 113  30     4.489998838258   133.38086314   155.21241284
 Q    161 115 113     2.939055765517    99.89308615    50.19866292
 Q    161 115 113     1.558537236836    90.34501787    71.88493001
 Q     86  32  30     7.642441262074   125.22612584   230.58805028
 Q    164  86  32     3.036173057117   134.08225394   357.58750434
 Q    164  86  32     1.645038890676   111.59998309     3.82917744
 Q     72  71  26     8.364061079277   167.04268070    20.94057620
 Q    167  72  71     2.769593349557    86.67178213    62.76688577
 Q    168 167  72     1.514848599637    27.21525747   143.12979826
 Q     86  32  30     4.919788666487    92.66249509   159.54120445
 Q    170  86  32     2.766303470540   104.89292638   270.07093323
 Q    171 170  86     1.522842579152    25.99689455   183.27571022
 Q    137  78  77     6.567144982603    70.32280832   330.52348723
 Q    173 137  78     2.783355548603   120.82579789    61.69385439
 Q    173 137  78     1.550151458767   131.16174684    91.82011416
 Q    166 164  86     3.418315569460    99.26411609    85.74279943
 Q    176 166 164     2.850543980582   125.39394839   336.64733239
 Q    177 176 166     1.587594903951    27.45920457   177.13385818
 Q    155  43  41     6.379498240257   164.39637250   200.00514404
 Q    179 155  43     3.062639215529   143.60960915    87.78877090
 Q    179 155  43     1.623955479690   146.07699866    48.75137162
 Q     85  83  24     4.415898185104   156.96408066   161.30307281
 Q    182  85  83     2.831690138309    59.77494377   318.03018575
 Q    182  85  83     1.514141222247    55.86725229   348.69173197
 Q    161 115 113     8.532464018049   152.87896182   205.19563659
 Q    185 161 115     2.979960904174    24.76130107    62.92763885
 Q    185 161 115     1.596119566949    13.04118738   347.80958186
 Q    182  85  83     9.780770472459   111.60994261   198.00393037
 Q    188 182  85     2.953418871415    73.66636015   117.04703374
 Q    189 188 182     1.597237846051    23.23974063   260.27772415
 Q    141 140  71     4.549061855406   169.93472468   146.92596614
 Q    191 141 142     3.048673566374    96.74154984   289.83907370
 Q    191 141 142     1.639058295211    79.45526687   276.01245157
 Q     67  65  22     6.351194954726   140.81425279   242.23307573
 Q    194  67  65     2.748236194633    56.28391032    43.45180290
 Q    194  67  65     1.513315530715    68.45930716    15.77109223
 Q    151 150 149     6.825914713088    98.40297427   200.63307056
 Q    197 151 150     2.931756472574   166.29257351   225.50174701
 Q    197 151 150     1.604487662295   147.34398767   267.60438116
 Q     83  24  23     7.551601941005    83.48934659   184.63464930
 Q    200  83  24     2.994783698194    92.85558436    62.96845471
 Q    200  83  24     1.608488884624   115.36111374    64.59177855
 Q     94  92  18     9.499177918452   168.93014823   149.01239100
 Q    203  94  92     2.948275594090   168.83868389    17.16688983
 Q    203  94  92     1.609487635968   145.81232933    42.24349108
 Q     61  59  33     4.947113898014   148.05031829   280.48585135
 Q    206  61  59     2.901452791939    75.41159670   197.11985716
 Q    207 206  61     1.579024219608    26.15233932   353.12761847
 Q    191 141 142     4.736356442639    73.17986195   109.75233342
 Q    209 191 141     2.971260094627    69.51717435   262.05646945
 Q    210 209 191     1.617345050027    23.48721010   297.26951641
 Q     69  68  54     5.409074922249   138.67067495   277.55597040
 Q    212  69  68     2.922728905413   104.24424028   323.87971781
 Q    213 212  69     1.604042465932    24.39659592   157.08498707
 Q    126 125  45     6.921326736535   127.02260437    75.93503879
 Q    215 126 125     2.895662323918    68.85188617    56.00958047
 Q    216 215 126     1.578571841939    25.80206974   121.47158968
 Q     77  48  47     5.029583408588   123.48634533    61.57940626
 Q    218  77  48     2.936563880948    93.41821701    20.29279798
 Q    218  77  48     1.578911137342   118.54702280    22.79883084
 Q    148 146 143     3.766248363461    89.89231360   329.11416021
 Q    221 148 146     2.822722076005   142.15937906    18.04723594
 Q    221 148 146     1.572679090878   154.85038375   332.24855749
 Q     66  65  22     6.369049935282    96.34680668   228.34188260
 Q    224  66  65     2.835974661461    53.18817819    70.01371681
 Q    224  66  65     1.523545916537    77.17419420    82.47364331
 Q    174 173 137     6.415446278441   135.03143970   189.77094740
 Q    227 174 173     2.917286714958    72.32542338   307.82733148
 Q    228 227 174     1.597796692101    24.21819536   266.19756606
 Q    213 212  69     3.600114276982    88.33329928    95.43740408
 Q    230 213 212     2.876669706956   105.01445169   247.83309026
 Q    231 230 213     1.562084703105    24.67919296   218.57498656
 Q     67  65  22     3.759272812900   141.95162202    74.69341021
 Q    233  67  65     2.932608992909    99.64060081   173.83835629
 Q    234 233  67     1.598802122736    25.44494451   355.17759502
 Q     68  54  53     3.535606390242    74.55824937   101.14700086
 Q    236  68  54     2.867095081098   134.76890546   359.23997143
 Q    237 236  68     1.581284166692    25.55120758   201.24324409
 Q    146 143 115     4.913505988680   114.45656278   327.15462824
 Q    239 146 143     2.979361664106    53.06230601   265.99078276
 Q    239 146 143     1.574834767879    69.04331142   245.79151362
 Q     82  80  12     6.905287877127   114.68423328   209.07536933
 Q    242  82  80     2.960363200003    79.49172209   179.05581804
 Q    243 242  82     1.562313295292    25.95561746   126.74784693
 Q    239 146 143     7.258245956512   155.80781259   131.19204115
 Q    245 239 146     3.068405531643    82.22412184   223.25174818
 Q    246 245 239     1.610042230118    21.48338723     0.92406636
 Q    141 140  71     5.583205376853    75.34596605    98.02199379
 Q    248 141 140     2.842452154131    94.79523107    57.65998897
 Q    248 141 140     1.577553517884    99.04385055    31.53676363
 Q    246 245 239     3.710894813634    85.09019605   265.93924744
 Q    251 246 245     2.727039158777   118.20404085   263.22869890
 Q    252 251 246     1.507286125695    28.14865813   197.00965662
 Q    138 137  78     5.182881833411   105.95913390   229.69208226
 Q    254 138 137     2.951907073042   156.07672106    21.71038600
 Q    254 138 137     1.604821478519   153.71860432   325.17380860
 Q     74  51  50     4.499810537082    77.83747225   268.86513869
 Q    257  74  51     2.781558758741   123.10248107   253.11019206
 Q    258 257  74     1.558537236836    27.27467345   114.13866539
 Q    156 155  43     7.607831823704   111.65697820   273.48783602
 Q    260 156 155     3.110078179582    74.10164449    52.98973126
 Q    260 156 155     1.666926983560    53.98933281    44.45138784
 Q    133 132 131     3.834002385010   113.40189334   250.01478791
 Q    263 133 132     2.878903339193   151.01369356   156.98589781
 Q    264 263 133     1.578684948509    25.43897043   190.45198700
 Q     50  23   3     3.251537271529   110.64187408   279.59516779
 Q    266  50  23     2.820443951733   128.17950642   193.00734678
 Q    266  50  23     1.568927980770   155.42072875   196.84735168
 Q    136 135 134     3.553187682965    93.17266326   217.56771552
 Q    269 136 135     2.837925753349   151.51989225   307.93075402
 Q    269 136 135     1.555785256049   160.73352725   246.55842990
 Q    227 174 173     8.336691276259   153.06627486   168.35281858
 Q    272 227 174     3.048322141014    57.22663505    76.52494205
 Q    273 272 227     1.605043984098    20.97571981   102.21381032
 Q    130 129 128     7.318926637926   106.76165217   111.72345121
 Q    275 130 129     2.913244368258     7.78415404   304.04604703
 Q    275 130 129     1.594328688891    22.68527133   207.91091383
 Q     46  44  34     4.364367407000   161.02373150   145.24171364
 Q    278  46  44     2.677149076252    61.33651134   123.18632411
 Q    279 278  46     1.530911450222    29.65163648    50.77286345
 Q    111 110  28     4.643115179189   124.16151220   163.95998139
 Q    281 111 110     2.958251434364    91.94432875     4.60662140
 Q    282 281 111     1.587707367728    25.67388716   107.89944518
 Q    139 138 137     3.621575212847    89.23092122   226.84533293
 Q    284 139 138     3.118162647723   151.79552118    41.48426968
 Q    284 139 138     1.652403156888   171.23387419    84.22152165
 Q    244 243 242     6.108610975860    99.78303451   244.20988725
 Q    287 244 243     2.954083817595    25.06874562   245.21580150
 Q    287 244 243     1.597461407932    48.89275492   240.60890245
 Q    222 221 148     5.776104888155   117.07924860    17.58865783
 Q    290 222 221     2.835659843497    98.90890623    66.99892289
 Q    291 290 222     1.565852206856    25.17318704   240.76661044
 Q    193 191 141     3.968289898501   125.26928287   290.71520209
 Q    293 193 191     2.969877623866   138.04545520   217.91835380
 Q    293 193 191     1.630101028537   148.08516523   178.26964098
 Q    186 185 161     6.973191857598   103.70153290   197.48287816
 Q    296 186 185     2.924927364574    87.51437326   140.63429323
 Q    297 296 186     1.560712446879    24.47009295   240.80402711
 Q    283 282 281     3.933445769010   132.92413793   188.29774136
 Q    299 283 282     2.859050098782   120.46350644    27.05771557
 Q    300 299 283     1.549690652735    24.97397193   197.01995021
 Q    116  20   9     3.227893422280   115.64864492   163.08867439
 Q    302 116  20     2.977083451816   126.06778226    72.10197022
 Q    303 302 116     1.593320435394    24.47941543   162.83222491
 Q    267 266  50     5.453030614846    98.24464658   291.93505855
 Q    305 267 266     2.909135028598    42.87624971   310.69114025
 Q    305 267 266     1.575288218729    58.07035028   283.45983520
 Q    130 129 128     7.423449442070   122.37927521   239.56246073
 Q    308 130 129     3.090265628047   142.28250113   174.21287474
 Q    309 308 130     1.648508525726    20.65047830   279.22137760
 Q    119 116  20     3.792374799792    84.08538082   143.76484022
 Q    311 119 116     2.804508933280    78.48586706   132.92747432
 Q    312 311 119     1.549460198328    26.80514008    87.85925893
 Q    205 203  94     3.936304526630    94.97655559   319.00477557
 Q    314 205 203     2.725008673827   151.72802655    92.32080227
 Q    315 314 205     1.529277730700    29.19662091   203.12727336
 Q    162 161 115     6.468966190688   104.29618294   195.24705794
 Q    317 162 161     2.892083698298    71.35298651   294.80224970
 Q    318 317 162     1.592423674138    25.18015608   166.42444205
 Q    315 314 205     4.101141108263   113.81011072   344.24645453
 Q    320 315 314     2.771655593588    89.62559398   145.81187098
 Q    320 315 314     1.546114749333    62.80107874   151.17732931
 Q    226 224  66     6.635522467707   121.97667505   150.65142936
 Q    323 226 224     3.005852824971    23.63441877   150.49939091
 Q    324 323 226     1.601145672284    23.33349208   180.25321822
 Q    109 107  91     3.719305574019   135.39070867   297.97705168
 Q    326 109 107     2.969035804758    93.96643921   350.25687788
 Q    326 109 107     1.631852648684   118.29015125   343.36497007
 Q    273 272 227     4.489044331692   137.96927613   267.00721537
 Q    329 273 272     2.874372220665    92.96342534    89.60112747
 Q    330 329 273     1.580832435739    24.91524562     1.81009848
 Q    164  86  32     4.395106500851    98.77176510   146.89794915
 Q    332 164  86     3.061006367664    77.50473007    91.93602548
 Q    333 332 164     1.612701627218    22.01106009   320.35504406
 Q     94  92  18     4.436632677501   155.78512396   117.39059968
 Q    335  94  92     2.701515363067    74.93423082   181.08903983
 Q    336 335  94     1.489051433744    30.21810747   325.33900509
 Q    275 130 129     7.349091240939    97.26874520   283.88988407
 Q    338 275 130     2.878903339193    86.24894270    67.76156365
 Q    339 338 275     1.555900019096    25.39771323   139.86326373
 Q    172 171 170     3.787569373690   123.70992222   145.77803095
 Q    341 172 171     2.982536264543   160.37481814   309.80119846
 Q    341 172 171     1.600141714192   162.61208515    30.00380915
 Q    329 273 272     5.227304946015   120.92439957   253.79063136
 Q    344 329 273     3.068929204950    51.04240141   121.09107511
 Q    344 329 273     1.622195332331    33.55296384   100.86454672
 Q    272 227 174     4.440333693744    55.93863236   312.00593536
 Q    347 272 227     2.930964624516    95.37836212    81.31697225
 Q    348 347 272     1.593992675253    24.03970144   161.31030482
 Q    291 290 222     4.434257573979   125.89054466   322.05375963
 Q    350 291 290     2.939116516796   100.63449052   354.72249260
 Q    351 350 291     1.599695308349    25.67638709   136.92367980
 Q    337 336 335     4.214258757401    98.56798992   235.54605196
 Q    353 337 336     2.812265518786   168.59875652   358.65205692
 Q    354 353 337     1.563113104689    26.46254768   179.84338403
 Q    341 172 171     4.021077900098   104.51336260   134.78674532
 Q    356 341 172     2.854487466054   160.11183689    27.73979738
 Q    357 356 341     1.534639135425    25.00700881    32.33646431
 Q    230 213 212     5.809978288016    98.81608712   138.38887387
 Q    359 230 213     2.834904137742    29.17086349   102.36467728
 Q    359 230 213     1.573360150061    51.26247730    76.45833234
 Q    341 172 171     3.834421500909    74.26638167   302.34769553
 Q    362 341 172     2.809851829133   150.34898460   292.13428320
 Q    363 362 341     1.558078910922    26.32673124   265.92034123
 Q    182  85  83     8.011079337611   102.38201678   133.90894638
 Q    365 182  85     3.147060737596    43.03666805   349.03894809
 Q    366 365 182     1.705052463569    23.38306275   208.49033812
 Q    203  94  92     4.169919546259    84.23079916   231.04280424
 Q    368 203  94     2.890910426617    82.72622663   295.87314130
 Q    369 368 203     1.578119334594    23.81150867    31.22952818
 Q    127 125  45     3.825283698676   111.89236390    88.93859244
 Q    371 127 125     2.829860942042   126.59658275    66.18756484
 Q    372 371 127     1.538589905240    23.21779586   153.73761105
 Q    195 194  67     5.925850926776   116.89573515   221.49803274
 Q    374 195 194     2.943487313766    33.23273221    51.76195919
 Q    375 374 195     1.612590906567    25.41090971   172.18264495
 Q    274 273 272     7.183867903502   107.78614326   226.93971586
 Q    377 274 273     3.004426842131    16.67192068    36.02324434
 Q    378 377 274     1.631524363152    23.44715175   142.98671233
 Q    372 371 127     4.200678849754   127.20031289     8.66126141
 Q    380 372 371     2.823544280277    76.78823678   251.50547834
 Q    381 380 372     1.524717424527    25.72146183   297.13329264
 Q    150 149  47     3.937619765095    98.27113897   195.21883650
 Q    383 150 149     2.873750963126   124.75956109   211.61661596
 Q    383 150 149     1.557505813867   133.43267973   181.31734710
 Q    145 143 115     4.114051411475   123.50220856   177.67071367
 Q    386 145 143     2.950999622261   165.36494549   317.45581458
 Q    386 145 143     1.605822510831   168.43007503   191.21855742
 Q    330 329 273     4.838178692323   115.65445523   135.04673832
 Q    389 330 329     2.993233139989    63.33368966   201.69253668
 Q    390 389 330     1.604598942086    22.62001628   280.35485017
 Q    235 234 233     3.647660971971    99.65874451   247.42170738
 Q    392 235 234     2.783034778351   153.54722979   294.61008972
 Q    392 235 234     1.546345702318   171.26664345    28.57046070
 Q     41  30  29     4.623306807183   135.05254910   112.23822922
 Q    395  41  30     3.024742662518   140.96029194    42.64879704
 Q    395  41  30     1.630429600656   140.77465664    77.99469416
 Q    271 269 136     4.127440480549   116.68731650   228.04933942
 Q    398 271 269     2.928221958508   126.65930946   260.06761267
 Q    398 271 269     1.596343285440   150.58497346   247.83918737
 Q    349 348 347     4.147464566459   109.62255254   256.46022218
 Q    401 349 348     3.023443704084   127.37388700    58.91951162
 Q    402 401 349     1.626592129479    23.24134381   239.16225555
 Q    197 151 150     4.252639624598    63.30934462    73.38257177
 Q    404 197 151     2.947245861553    75.91396677    25.87022870
 Q    404 197 151     1.614693300655    71.20555266    50.63481946
 Q    126 125  45     4.909616146582   158.42218694   226.38685051
 Q    407 126 125     2.964642446645    75.58014285   262.97844408
 Q    407 126 125     1.599695308349    58.09390490   281.48635787
 Q    263 133 132     4.342260064444    81.06587402    97.52556485
 Q    410 263 133     2.980799637885    87.91290732    90.50054058
 Q    411 410 263     1.611040018478    23.30864441   270.70417403
 Q    168 167  72     4.572239145550   138.82170534    26.55366429
 Q    413 168 167     2.777125992962    79.33242411   170.60208496
 Q    413 168 167     1.533009388481    67.51045722   196.32803526
 Q    201 200  83     3.887236017248   126.99831727   294.79158203
 Q    416 201 200     2.872880976870    91.18732036   179.17242532
 Q    417 416 201     1.563113104689    24.81479489   342.18144152
 Q    121 119 116     3.788559224391   117.33750825   244.84080128
 Q    419 121 119     2.708248533364   137.94939694   336.50891871
 Q    419 121 119     1.523311506825   166.72423051   333.75061585
 Q    150 149  47     5.030896759419   151.74594388    16.13628807
 Q    422 150 149     2.933217784303    60.69961404   355.22567110
 Q    423 422 150     1.563113104689    25.11842946    34.08131213
 Q    163 161 115     3.982482940096   107.36334618   144.16328091
 Q    425 163 161     2.862108608205   135.21165793   356.77473148
 Q    425 163 161     1.548307411769   159.66753125    14.66611355
 Q    103 101  63     4.384205357364   117.82049472   121.13652592
 Q    428 103 101     3.001334888419    83.90556956   205.27412770
 Q    429 428 103     1.645906985138    25.16724465   313.19494135
 Q    244 243 242     3.967029838170   119.68514944   150.84859425
 Q    431 244 243     2.902683316102   152.03797342   201.43300949
 Q    432 431 244     1.526940813487    25.38645890   189.85293557
 Q    361 359 230     3.649765217838   104.25650832   131.85817712
 Q    434 361 359     3.043925900697   157.01891451    26.57765528
 Q    434 361 359     1.643192667210   177.92057112   103.23919625
 Q    310 309 308     3.965409172259   102.13146396   118.79052684
 Q    437 310 309     2.961569247148   157.54201416   265.46448405
 Q    438 437 310     1.600364870419    22.49910726   218.78034986
 Q    182  85  83     4.665633941338   119.52057296   207.88893324
 Q    440 182  85     3.110078179582    78.97161037   250.94124785
 Q    441 440 182     1.658766251035    21.74922108    10.15592892
 Q    159 158 106     4.225429325721   136.98538808    44.82649663
 Q    443 159 158     3.095576755406    76.19361032    60.75836488
 Q    443 159 158     1.654994485960    63.84505220    79.56183017
 Q    421 419 420     3.785777557390   105.56762115   136.99383077
 Q    446 421 419     3.083613854876   169.33980195    98.60649189
 Q    446 421 419     1.651214105301   161.02766260   198.13540050
 Q    357 356 341     4.640460992151   166.40713842   170.17494810
 Q    449 357 358     2.858987646153    71.98771883   153.63512586
 Q    449 357 358     1.553832987381    65.62860600   178.78294352
 Q    279 278  46     4.015879233714   146.73830328   253.94536126
 Q    452 279 278     2.969396613599    87.14884779   265.74908486
 Q    452 279 278     1.626592129479    75.00104453   287.99830259
 Q     86  32  30     3.901952720861   128.25415982   298.85408910
 Q    455  86  32     2.715030770828   167.79980078   144.14107255
 Q    455  86  32     1.518968402185   163.22681724   352.21215556
 Q    363 362 341     4.813203318032   131.73506453   140.34469145
 Q    458 363 362     2.945367187190    80.91266405   264.24427320
 Q    458 363 362     1.604042465932    56.20324712   265.22532503
 Q    443 159 158     4.463115480907   154.50255371   285.31361631
 Q    461 443 159     2.768884098435    61.62487026   316.47464954
 Q    462 461 443     1.519791022556    24.60459457    34.54576656
 Q    361 359 230     4.359700990191   137.26306151   257.14624848
 Q    464 361 359     2.809343419697   166.65139906    89.83954253
 Q    464 361 359     1.518498133319   141.41401278    74.07342643
 Q    312 311 119     4.184538139452   151.42872978   306.08881585
 Q    467 312 311     3.042283009078    77.43067147   261.73461159
 Q    468 467 312     1.611594078411    22.09841703    34.87428151
 Q    253 252 251     5.333113836560    82.95204220   179.42367764
 Q    470 253 252     2.721008779254    84.58187730   218.24362037
 Q    471 470 253     1.532193864943    28.17878558   208.28906938
 Q     44  34  32     4.460434245827   108.70370559   252.97335039
 Q    473  44  34     2.807372463483   145.29468398   218.24578731
 Q    473  44  34     1.546576620814   160.06506372   270.75035016
 Q    399 398 271     4.686558911287   146.06891276   346.85318369
 Q    476 399 398     2.992994521275    54.35209571   120.69417565
 Q    476 399 398     1.618007308316    43.07410613    94.51453615
 Q    198 197 199     4.562387529528   101.99443750   245.93066508
 Q    479 198 197     2.951967559842    88.04288232    52.71239384
 Q    480 479 198     1.593880654966    24.99102573   185.27138441
 Q    311 119 116     3.905200327300   104.08540708    33.26949112
 Q    482 311 119     2.840567030355    84.45053413   264.77914106
 Q    482 311 119     1.539054034935    68.63689907   243.52403639
 Q    352 351 350     3.358081091751   108.78873031   244.70735489
 Q    485 352 351     3.063105583616   153.11543524   333.45157549
 Q    485 352 351     1.661562591121   173.55833838    21.38145897
 Q    295 293 193     3.841446514796   131.26398083   216.31088722
 Q    488 295 293     3.083613854876   153.73024060   243.87128582
 Q    489 488 295     1.664032359479    22.55357800   197.25684703
 Q    487 485 486     3.701741493607   115.61441862   210.03055773
 Q    491 487 485     3.046212737465   137.19768778   275.94006424
 Q    492 491 487     1.626811657400    23.19962096   163.07317716
 Q    282 281 111     3.933400375153   110.80407305   157.25835311
 Q    494 282 281     2.744855669104   154.31833216   207.75524445
 Q    494 282 281     1.546114749333   172.67713744   305.25793573
 Q    474 473  44     5.152926622381   109.97434678     0.99188439
 Q    497 474 473     2.839246698991    88.37752013    94.64702358
 Q    497 474 473     1.563912505050    67.33752916   114.41958755
 Q    139 138 137     3.808630392450    80.57836819   129.52768771
 Q    500 139 138     2.789251137253   150.02088766   337.36920845
 Q    501 500 139     1.586132149202    28.55316195   175.01534173
 Q    202 200  83     3.590429924471   128.48018638   225.78242996
 Q    503 202 200     3.048614998294   142.72952700   218.25958601
 Q    503 202 200     1.641017980355   160.64825909   188.45654216
 Q    237 236  68     4.673205233972   161.23327270   337.63603693
 Q    506 237 236     2.806100144150    59.98332332   170.57204753
 Q    506 237 236     1.552568446584    45.94369151   142.12764923
 Q    448 446 421     3.628372599030    99.07427691   326.89991183
 Q    509 448 446     2.977443285437   111.42778422   185.56031147
 Q    509 448 446     1.617345050027   132.70380952   199.45257480
 Q    125  45  44     4.042114924091   142.43709145   126.38256336
 Q    512 125  45     2.856988441227   114.59633306   301.17746303
 Q    512 125  45     1.571316086932    90.01288570   307.27351707
 Q     53  26  19     3.610316709580   117.54025760   227.00302985
 Q    515  53  26     2.879957507791   135.31194834    66.33337676
 Q    515  53  26     1.555326119177   151.47930469    99.02484365
 Q    471 470 253     3.498495062932   165.21059282   300.12143500
 Q    518 471 472     2.940331278789    81.61615900   233.13009741
 Q    518 471 472     1.563227329769    77.21890098   208.92951568
 Q    448 446 421     4.229019630835   102.65504352    51.34389824
 Q    521 448 446     2.853486462221   152.45912940    34.22034449
 Q    522 521 448     1.579476467711    25.91301562   155.77561734
 Q    418 417 416     4.200721355346    96.63646112   231.04644349
 Q    524 418 417     2.793856398183   161.34452779    39.36480042
 Q    525 524 418     1.557620450147    26.84398580   158.01959854
 Q    216 215 126     5.342179241794    77.86788672   217.56235587
 Q    527 216 215     3.021316931118    96.26844054   198.27110254
 Q    528 527 216     1.615909225955    22.22239960   175.46781639
 Q    439 438 437     3.452876647911   114.59378919   129.11884746
 Q    530 439 438     2.960182250550   140.70965256    73.06504323
 Q    531 530 439     1.618007308316    24.52692864   199.71462870
 Q    173 137  78     6.642595684316   142.86884271   261.61663406
 Q    533 173 137     3.003773040423    34.31299638   207.95543641
 Q    534 533 173     1.648075220810    25.04721334   201.43645907
 Q    292 291 290     3.755613782377   113.36919165   131.64322763
 Q    536 292 291     3.052478081151   161.15801029    91.26259642
 Q    536 292 291     1.659304374732   174.09628882   245.45814885
 Q    113  30  29     3.966219587993   140.04618620   291.66802792
 Q    539 113  30     2.978102867488   151.30407927    76.57498491
 Q    540 539 113     1.600030124408    23.87197947    74.74935060
 Q    133 132 131     4.252639624598   116.85334647   164.82318644
 Q    542 133 132     2.730245555133   163.64643279    76.44522300
 Q    542 133 132     1.524483194950   168.18742936   227.34255047
 Q    316 315 314     3.834095525836   114.75364649   128.13351527
 Q    545 316 315     2.890539820831   170.20435268    69.05950971
 Q    546 545 316     1.565852206856    27.13998482   185.97473145
 Q    462 461 443     4.052658573054   135.99531784   193.64631639
 Q    548 462 461     2.808389903931   109.52888354   256.86367485
 Q    548 462 461     1.552568446584    83.30549234   256.53266646
 Q    156 155  43     4.055169118478    98.02560547   104.38087418
 Q    551 156 155     2.799984963591   149.31937224    67.78402902
 Q    552 551 156     1.561284366883    26.56782405   266.80332262
 Q     35   6   4     3.481047887288   118.29722195   285.11233657
 Q    554  35   6     3.112603246240   162.39895959   330.18554666
 Q    555 554  35     1.667248298238    22.64222544   204.07291354
 Q    249 248 141     3.802953533962   107.00955333   222.84220019
 Q    557 249 248     2.799155839180   164.08778605   347.73572812
 Q    557 249 248     1.527759141127   168.03192457   181.92371077
 Q    423 422 150     3.990366037059   137.40902808   274.95723244
 Q    560 423 422     2.971260094627    88.14799431   193.41397856
 Q    561 560 423     1.607711649070    24.62712459    56.45358303
 Q    303 302 116     4.344151167447   157.94636721    27.99062033
 Q    563 303 302     2.848476166512    56.54033229     0.67492555
 Q    563 303 302     1.590179558488    45.95341423   328.44172058
 Q    412 411 410     4.052922914227    93.26699731   263.96271211
 Q    566 412 411     3.024093253045   133.10467539    25.31857133
 Q    567 566 412     1.630867593841    22.55886220   179.73314568
 Q    439 438 437     4.267979000724   108.98386023   261.30258160
 Q    569 439 438     3.020134743441   153.26990554   195.92629315
 Q    570 569 439     1.623515621751    21.98506638   100.95270908
 Q    220 218  77     3.792139381624   125.13398073   237.36678441
 Q    572 220 218     2.869087243639   161.90966446    59.59315914
 Q    572 220 218     1.554981677556   172.76530426   207.53176998
 Q     71  26  28     3.624335109441   130.30482496   120.70021193
 Q    575  71  26     2.722845525987   143.63166613    88.85658637
 Q    575  71  26     1.523311506825   168.38937914    55.57858260
 Q    317 162 161     4.204799891544   123.47574090   120.85637961
 Q    578 317 162     2.949789253635    75.80372409    35.97331540
 Q    578 317 162     1.570861489472    63.15688270    15.91359578
 Q    297 296 186     4.427487588094   138.17421860   116.28460101
 Q    581 297 296     2.967892954050    79.03033489   196.17080881
 Q    581 297 296     1.599695308349    64.94564595   216.07460391
 Q    499 497 474     3.597484699560   128.22352190   112.88795125
 Q    584 499 497     2.974143181028   149.15260418    89.26942753
 Q    585 584 499     1.625384195916    24.34728868   202.51544763
 Q    505 503 202     3.918619514991   103.77593784   273.92426991
 Q    587 505 503     2.821266819920   129.65364935   240.38385919
 Q    588 587 505     1.565281955843    26.16583495   214.50399019
 Q    428 103 101     4.237455408050   129.99861554   319.88260402
 Q    590 428 103     2.757770265078    69.82894248    59.24473287
 Q    591 590 428     1.496348110564    26.04651702   319.88541959
 Q     72  71  26     3.970134265296   152.01885680   115.07649774
 Q    593  72  71     2.805654696073    74.17505771   159.06663882
 Q    593  72  71     1.525068701441    59.03331477   182.29020787
 Q    507 506 237     5.321550662730   148.34537177   173.96197343
 Q    596 507 506     2.895477331063    92.19952554   230.69092152
 Q    596 507 506     1.589393369443    68.35836362   242.12115590
 Q    183 182  85     5.098689829431   115.10079047   176.83480775
 Q    599 183 182     2.973302569610    51.09375397   136.33932648
 Q    600 599 183     1.588943943909    24.25355177   255.51956686
 Q    166 164  86     4.038977407593    96.46515293   320.75467647
 Q    602 166 164     2.866285369557   163.40374677   262.48337475
 Q    603 602 166     1.584442677234    25.65168992   181.19956941
 Q    247 246 245     3.356432379433   102.06475641   148.38867730
 Q    605 247 246     2.914653701277   136.52297601   213.30487484
 Q    606 605 247     1.619110470173    25.99528513   181.95345797
 Q    270 269 136     4.593745050004   145.89276885     7.56794486
 Q    608 270 269     2.882684154060    65.09311804   164.83362495
 Q    608 270 269     1.563455754893    61.30079095   135.49176097
 Q    563 303 302     4.170219270935    95.61090090   150.53296447
 Q    611 563 303     3.229939455405    69.55728709   247.47980936
 Q    612 611 563     1.727213821467    22.32733434   309.53745839
 Q    598 596 507     3.693194042756   120.65926953    82.76118507
 Q    614 598 596     2.776161411643   146.27023890   333.03056450
 Q    615 614 598     1.491327997313    25.34178003   168.71095231

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 109O    basis set group =>   3
Atom 110H    basis set group =>   2
Atom 111H    basis set group =>   2
Atom 112O    basis set group =>   3
Atom 113H    basis set group =>   2
Atom 114H    basis set group =>   2
Atom 115O    basis set group =>   3
Atom 116H    basis set group =>   2
Atom 117H    basis set group =>   2
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
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

-------------------------------------
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 final026.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   3172
Number of shells                            ...   1268
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2818
   # of shells in Aux-J                     ...    990
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1268
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 1028
Organizing shell pair data                  ... done (  3.3 sec)
Shell pair information
Total number of shell pairs                 ...    804546
Shell pairs after pre-screening             ...    302018
Total number of primitive shell pairs       ...   1132114
Primitive shell pairs kept                  ...    357352
          la=0 lb=0:  79808 shell pairs
          la=1 lb=0:  87262 shell pairs
          la=1 lb=1:  23888 shell pairs
          la=2 lb=0:  44791 shell pairs
          la=2 lb=1:  25641 shell pairs
          la=2 lb=2:   6642 shell pairs
          la=3 lb=0:  17459 shell pairs
          la=3 lb=1:  10241 shell pairs
          la=3 lb=2:   5201 shell pairs
          la=3 lb=3:   1085 shell pairs

Calculating one electron integrals          ... done (  1.7 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.9 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6630.557800728291 Eh

SHARK setup successfully completed in  10.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 431.2 MB


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

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


General Settings:
 Integral files         IntName         .... final026.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  390
 Basis Dimension        Dim             .... 2932
 Nuclear Repulsion      ENuc            ....   6630.5578007283 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.140e-06
Time for diagonalization                   ...    1.336 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.618 sec
Total time needed                          ...    3.009 sec

Time for model grid setup =    2.210 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   3.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    389.975885366
     EX              =   -338.737410297
     EC              =    -13.327528553
     EX+EC           =   -352.064938850
Transforming the Hamiltonian                       ... done (   0.8 sec)
Diagonalizing the Hamiltonian                      ... done (   1.6 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   9.4 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                  ...   501464
Total number of batches                      ...     8024
Average number of points per batch           ...       62
Average number of grid points per atom       ...      814
Time for grid setup =    7.743 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                  ...    63648
Total number of batches                      ...     1222
Average number of points per batch           ...       52
Average number of grid points per atom       ...      103
UseSFitting                                  ... on

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

Total number of grid points                  ...   138600
Total number of batches                      ...     2341
Average number of points per batch           ...       59
Average number of grid points per atom       ...      225
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                  ...   296051
Total number of batches                      ...     4805
Average number of points per batch           ...       61
Average number of grid points per atom       ...      481
UseSFitting                                  ... on

Time for X-Grid setup             =   15.628 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.240 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -3064.9655830964   0.000000000000 3.22880268  0.00215953  0.3946339 0.7000
  1  -3066.7624094317  -1.796826335391 2.32672717  0.00155202  0.1541185 0.7000
                               ***Turning on DIIS***
  2  -3067.3329639083  -0.570554476511 1.14095878  0.00093205  0.0382747 0.0000
  3  -3068.3622453972  -1.029281488925 2.13647109  0.00143140  0.0899262 0.0000
  4  -3068.5569105339  -0.194665136749 0.51850247  0.00036488  0.0194146 0.0000
  5  -3068.5635855623  -0.006675028352 0.16193369  0.00010573  0.0054585 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  -3068.56402687  -0.0004413091  0.000222  0.000222  0.027865  0.000025
               *** Restarting incremental Fock matrix formation ***
  7  -3068.56414195  -0.0001150775  0.000106  0.000351  0.049798  0.000071
  8  -3068.56414497  -0.0000030257  0.000104  0.000151  0.026674  0.000021
  9  -3068.56415201  -0.0000070375  0.000022  0.000069  0.035598  0.000027
 10  -3068.56415225  -0.0000002394  0.000019  0.000017  0.012666  0.000009
 11  -3068.56415246  -0.0000002037  0.000003  0.000013  0.007042  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -68.861526790 Eh
New exchange energy                            =    -68.861703853 Eh
Exchange energy change after final integration =     -0.000177063 Eh
Total energy after final integration           =  -3068.564329520 Eh
Final COS-X integration done in                =   114.767 sec

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

Total Energy       :        -3068.56432952 Eh          -83499.88046 eV

Components:
Nuclear Repulsion  :         6630.55780073 Eh          180426.65047 eV
Electronic Energy  :        -9699.12213025 Eh         -263926.53093 eV
One Electron Energy:       -17554.03633923 Eh         -477669.61304 eV
Two Electron Energy:         7854.91420898 Eh          213743.08211 eV
Max COSX asymmetry :            0.00002632 Eh               0.00072 eV

Virial components:
Potential Energy   :        -5960.82977338 Eh         -162202.42435 eV
Kinetic Energy     :         2892.26544386 Eh           78702.54389 eV
Virial Ratio       :            2.06095529


DFT components:
N(Alpha)           :      195.000736386262 electrons
N(Beta)            :      195.000736386262 electrons
N(Total)           :      390.001472772525 electrons
E(X)               :     -274.274276342023 Eh       
E(C)               :      -15.814652760131 Eh       
E(XC)              :     -290.088929102154 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.9736e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.1070e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0604e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1474e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.0786e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final026.orca.gbw) ****
             **** DENSITY final026.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final026.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final026.orca.gbw) ****
             **** DENSITY final026.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174361      -521.7609 
   1   2.0000     -19.170126      -521.6457 
   2   2.0000     -19.168449      -521.6000 
   3   2.0000     -19.163767      -521.4726 
   4   2.0000     -19.160909      -521.3948 
   5   2.0000     -19.158803      -521.3375 
   6   2.0000     -19.155998      -521.2612 
   7   2.0000     -19.152607      -521.1689 
   8   2.0000     -19.149831      -521.0934 
   9   2.0000     -19.149509      -521.0846 
  10   2.0000     -19.148398      -521.0544 
  11   2.0000     -19.148329      -521.0525 
  12   2.0000     -19.147931      -521.0417 
  13   2.0000     -19.147361      -521.0262 
  14   2.0000     -19.144272      -520.9421 
  15   2.0000     -19.143950      -520.9334 
  16   2.0000     -19.141031      -520.8539 
  17   2.0000     -19.137816      -520.7664 
  18   2.0000     -19.137373      -520.7544 
  19   2.0000     -19.134825      -520.6851 
  20   2.0000     -19.133685      -520.6540 
  21   2.0000     -19.133638      -520.6527 
  22   2.0000     -19.133592      -520.6515 
  23   2.0000     -19.132556      -520.6233 
  24   2.0000     -19.132432      -520.6200 
  25   2.0000     -19.132365      -520.6181 
  26   2.0000     -19.128043      -520.5005 
  27   2.0000     -19.126368      -520.4549 
  28   2.0000     -19.126288      -520.4528 
  29   2.0000     -19.119763      -520.2752 
  30   2.0000     -19.119467      -520.2671 
  31   2.0000     -19.117721      -520.2196 
  32   2.0000     -19.114098      -520.1211 
  33   2.0000     -19.110476      -520.0225 
  34   2.0000     -19.109403      -519.9933 
  35   2.0000     -19.107745      -519.9482 
  36   2.0000     -10.212537      -277.8972 
  37   2.0000     -10.210050      -277.8296 
  38   2.0000     -10.161243      -276.5015 
  39   2.0000     -10.154923      -276.3295 
  40   2.0000      -1.052967       -28.6527 
  41   2.0000      -1.052699       -28.6454 
  42   2.0000      -1.049341       -28.5540 
  43   2.0000      -1.048227       -28.5237 
  44   2.0000      -1.047915       -28.5152 
  45   2.0000      -1.047559       -28.5055 
  46   2.0000      -1.047322       -28.4991 
  47   2.0000      -1.044301       -28.4169 
  48   2.0000      -1.041237       -28.3335 
  49   2.0000      -1.039254       -28.2795 
  50   2.0000      -1.038046       -28.2467 
  51   2.0000      -1.037419       -28.2296 
  52   2.0000      -1.037310       -28.2266 
  53   2.0000      -1.035935       -28.1892 
  54   2.0000      -1.032089       -28.0846 
  55   2.0000      -1.030692       -28.0466 
  56   2.0000      -1.028548       -27.9882 
  57   2.0000      -1.027617       -27.9629 
  58   2.0000      -1.023177       -27.8421 
  59   2.0000      -1.019754       -27.7489 
  60   2.0000      -1.018001       -27.7012 
  61   2.0000      -1.017067       -27.6758 
  62   2.0000      -1.016422       -27.6582 
  63   2.0000      -1.015601       -27.6359 
  64   2.0000      -1.011471       -27.5235 
  65   2.0000      -1.009954       -27.4823 
  66   2.0000      -1.007763       -27.4226 
  67   2.0000      -1.007435       -27.4137 
  68   2.0000      -1.006488       -27.3879 
  69   2.0000      -1.005966       -27.3737 
  70   2.0000      -1.002193       -27.2710 
  71   2.0000      -0.999823       -27.2066 
  72   2.0000      -0.994201       -27.0536 
  73   2.0000      -0.992417       -27.0050 
  74   2.0000      -0.985558       -26.8184 
  75   2.0000      -0.972171       -26.4541 
  76   2.0000      -0.797737       -21.7075 
  77   2.0000      -0.709018       -19.2934 
  78   2.0000      -0.632445       -17.2097 
  79   2.0000      -0.597024       -16.2458 
  80   2.0000      -0.581647       -15.8274 
  81   2.0000      -0.578227       -15.7344 
  82   2.0000      -0.568908       -15.4808 
  83   2.0000      -0.567063       -15.4306 
  84   2.0000      -0.563208       -15.3257 
  85   2.0000      -0.561860       -15.2890 
  86   2.0000      -0.561392       -15.2762 
  87   2.0000      -0.560627       -15.2554 
  88   2.0000      -0.556991       -15.1565 
  89   2.0000      -0.555546       -15.1172 
  90   2.0000      -0.548290       -14.9197 
  91   2.0000      -0.546319       -14.8661 
  92   2.0000      -0.545803       -14.8520 
  93   2.0000      -0.543161       -14.7801 
  94   2.0000      -0.541728       -14.7412 
  95   2.0000      -0.541557       -14.7365 
  96   2.0000      -0.540994       -14.7212 
  97   2.0000      -0.537560       -14.6277 
  98   2.0000      -0.536015       -14.5857 
  99   2.0000      -0.532689       -14.4952 
 100   2.0000      -0.532112       -14.4795 
 101   2.0000      -0.531423       -14.4608 
 102   2.0000      -0.530541       -14.4367 
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 1433   0.0000       2.382205        64.8231 
 1434   0.0000       2.383255        64.8517 
 1435   0.0000       2.384170        64.8766 
 1436   0.0000       2.387929        64.9788 
 1437   0.0000       2.391407        65.0735 
 1438   0.0000       2.392414        65.1009 
 1439   0.0000       2.393964        65.1431 
 1440   0.0000       2.397506        65.2395 
 1441   0.0000       2.400622        65.3242 
 1442   0.0000       2.402118        65.3650 
 1443   0.0000       2.403249        65.3957 
 1444   0.0000       2.403679        65.4074 
 1445   0.0000       2.405120        65.4466 
 1446   0.0000       2.409965        65.5785 
 1447   0.0000       2.410950        65.6053 
 1448   0.0000       2.412505        65.6476 
 1449   0.0000       2.416652        65.7604 
 1450   0.0000       2.417402        65.7808 
 1451   0.0000       2.418408        65.8082 
 1452   0.0000       2.419679        65.8428 
 1453   0.0000       2.423639        65.9506 
 1454   0.0000       2.425720        66.0072 
 1455   0.0000       2.427086        66.0444 
 1456   0.0000       2.430281        66.1313 
 1457   0.0000       2.431346        66.1603 
 1458   0.0000       2.435081        66.2619 
 1459   0.0000       2.437086        66.3165 
 1460   0.0000       2.437362        66.3240 
 1461   0.0000       2.440782        66.4171 
 1462   0.0000       2.441907        66.4477 
 1463   0.0000       2.446130        66.5626 
 1464   0.0000       2.448289        66.6213 
 1465   0.0000       2.451439        66.7071 
 1466   0.0000       2.453548        66.7644 
 1467   0.0000       2.454728        66.7966 
 1468   0.0000       2.456273        66.8386 
 1469   0.0000       2.460312        66.9485 
 1470   0.0000       2.461425        66.9788 
 1471   0.0000       2.464168        67.0534 
 1472   0.0000       2.466904        67.1279 
 1473   0.0000       2.470683        67.2307 
 1474   0.0000       2.472687        67.2852 
 1475   0.0000       2.473307        67.3021 
 1476   0.0000       2.475491        67.3615 
 1477   0.0000       2.479664        67.4751 
 1478   0.0000       2.481930        67.5368 
 1479   0.0000       2.483330        67.5748 
 1480   0.0000       2.487411        67.6859 
 1481   0.0000       2.489153        67.7333 
 1482   0.0000       2.490292        67.7643 
 1483   0.0000       2.493686        67.8566 
 1484   0.0000       2.494965        67.8915 
 1485   0.0000       2.498628        67.9911 
 1486   0.0000       2.501745        68.0759 
 1487   0.0000       2.503895        68.1344 
 1488   0.0000       2.507538        68.2336 
 1489   0.0000       2.510587        68.3165 
 1490   0.0000       2.513079        68.3844 
 1491   0.0000       2.515644        68.4542 
 1492   0.0000       2.517372        68.5012 
 1493   0.0000       2.518578        68.5340 
 1494   0.0000       2.522011        68.6274 
 1495   0.0000       2.523368        68.6643 
 1496   0.0000       2.526508        68.7498 
 1497   0.0000       2.528176        68.7952 
 1498   0.0000       2.528808        68.8124 
 1499   0.0000       2.535126        68.9843 
 1500   0.0000       2.536182        69.0130 
 1501   0.0000       2.539072        69.0917 
 1502   0.0000       2.541962        69.1703 
 1503   0.0000       2.542535        69.1859 
 1504   0.0000       2.546594        69.2964 
 1505   0.0000       2.548499        69.3482 
 1506   0.0000       2.551716        69.4357 
 1507   0.0000       2.554228        69.5041 
 1508   0.0000       2.557188        69.5846 
 1509   0.0000       2.561916        69.7133 
 1510   0.0000       2.563769        69.7637 
 1511   0.0000       2.564868        69.7936 
 1512   0.0000       2.567447        69.8638 
 1513   0.0000       2.570502        69.9469 
 1514   0.0000       2.575453        70.0816 
 1515   0.0000       2.577763        70.1445 
 1516   0.0000       2.579642        70.1956 
 1517   0.0000       2.583686        70.3057 
 1518   0.0000       2.584583        70.3301 
 1519   0.0000       2.588401        70.4340 
 1520   0.0000       2.590643        70.4950 
 1521   0.0000       2.593601        70.5755 
 1522   0.0000       2.596434        70.6526 
 1523   0.0000       2.599310        70.7308 
 1524   0.0000       2.600676        70.7680 
 1525   0.0000       2.606550        70.9278 
 1526   0.0000       2.611052        71.0503 
 1527   0.0000       2.614585        71.1465 
 1528   0.0000       2.619184        71.2716 
 1529   0.0000       2.622182        71.3532 
 1530   0.0000       2.627128        71.4878 
 1531   0.0000       2.630183        71.5709 
 1532   0.0000       2.631257        71.6001 
 1533   0.0000       2.633613        71.6642 
 1534   0.0000       2.634016        71.6752 
 1535   0.0000       2.641022        71.8659 
 1536   0.0000       2.647152        72.0327 
 1537   0.0000       2.648401        72.0667 
 1538   0.0000       2.656110        72.2764 
 1539   0.0000       2.658325        72.3367 
 1540   0.0000       2.662068        72.4386 
 1541   0.0000       2.666301        72.5537 
 1542   0.0000       2.670516        72.6684 
 1543   0.0000       2.674200        72.7687 
 1544   0.0000       2.676296        72.8257 
 1545   0.0000       2.679047        72.9006 
 1546   0.0000       2.683199        73.0136 
 1547   0.0000       2.694345        73.3169 
 1548   0.0000       2.695677        73.3531 
 1549   0.0000       2.699843        73.4665 
 1550   0.0000       2.703023        73.5530 
 1551   0.0000       2.708740        73.7086 
 1552   0.0000       2.711995        73.7971 
 1553   0.0000       2.712986        73.8241 
 1554   0.0000       2.723200        74.1020 
 1555   0.0000       2.725426        74.1626 
 1556   0.0000       2.729475        74.2728 
 1557   0.0000       2.733359        74.3785 
 1558   0.0000       2.741185        74.5914 
 1559   0.0000       2.747121        74.7530 
 1560   0.0000       2.750546        74.8462 
 1561   0.0000       2.761116        75.1338 
 1562   0.0000       2.761709        75.1499 
 1563   0.0000       2.765393        75.2502 
 1564   0.0000       2.773598        75.4734 
 1565   0.0000       2.775638        75.5289 
 1566   0.0000       2.781654        75.6927 
 1567   0.0000       2.786477        75.8239 
 1568   0.0000       2.791976        75.9735 
 1569   0.0000       2.803893        76.2978 
 1570   0.0000       2.805487        76.3412 
 1571   0.0000       2.810697        76.4830 
 1572   0.0000       2.818843        76.7046 
 1573   0.0000       2.828499        76.9674 
 1574   0.0000       2.835205        77.1499 
 1575   0.0000       2.841892        77.3318 
 1576   0.0000       2.849519        77.5393 
 1577   0.0000       2.870979        78.1233 
 1578   0.0000       2.880377        78.3790 
 1579   0.0000       2.891661        78.6861 
 1580   0.0000       2.894314        78.7583 
 1581   0.0000       2.909287        79.1657 
 1582   0.0000       2.914780        79.3152 
 1583   0.0000       2.931791        79.7781 
 1584   0.0000       2.940193        80.0067 
 1585   0.0000       2.951532        80.3153 
 1586   0.0000       2.955080        80.4118 
 1587   0.0000       2.967150        80.7403 
 1588   0.0000       2.995912        81.5229 
 1589   0.0000       3.012493        81.9741 
 1590   0.0000       3.029229        82.4295 
 1591   0.0000       3.049040        82.9686 
 1592   0.0000       3.053250        83.0832 
 1593   0.0000       3.077081        83.7316 
 1594   0.0000       3.103834        84.4596 
 1595   0.0000       3.116913        84.8155 
 1596   0.0000       3.145492        85.5932 
 1597   0.0000       3.153335        85.8066 
 1598   0.0000       3.163908        86.0943 
 1599   0.0000       3.178752        86.4982 
 1600   0.0000       3.181367        86.5694 
 1601   0.0000       3.184369        86.6511 
 1602   0.0000       3.193484        86.8991 
 1603   0.0000       3.202143        87.1347 
 1604   0.0000       3.211722        87.3954 
 1605   0.0000       3.224604        87.7459 
 1606   0.0000       3.226070        87.7858 
 1607   0.0000       3.233927        87.9996 
 1608   0.0000       3.242328        88.2282 
 1609   0.0000       3.245344        88.3103 
 1610   0.0000       3.249253        88.4167 
 1611   0.0000       3.253754        88.5391 
 1612   0.0000       3.259565        88.6973 
 1613   0.0000       3.276454        89.1568 
 1614   0.0000       3.281127        89.2840 
 1615   0.0000       3.285000        89.3894 
 1616   0.0000       3.291101        89.5554 
 1617   0.0000       3.295819        89.6838 
 1618   0.0000       3.300106        89.8005 
 1619   0.0000       3.307706        90.0073 
 1620   0.0000       3.309203        90.0480 
 1621   0.0000       3.312709        90.1434 
 1622   0.0000       3.319492        90.3280 
 1623   0.0000       3.322711        90.4156 
 1624   0.0000       3.325048        90.4792 
 1625   0.0000       3.327953        90.5582 
 1626   0.0000       3.331864        90.6646 
 1627   0.0000       3.333789        90.7170 
 1628   0.0000       3.337104        90.8072 
 1629   0.0000       3.337552        90.8194 
 1630   0.0000       3.340697        90.9050 
 1631   0.0000       3.345492        91.0355 
 1632   0.0000       3.347778        91.0977 
 1633   0.0000       3.352194        91.2178 
 1634   0.0000       3.352725        91.2323 
 1635   0.0000       3.354793        91.2886 
 1636   0.0000       3.361495        91.4709 
 1637   0.0000       3.362868        91.5083 
 1638   0.0000       3.365744        91.5866 
 1639   0.0000       3.370460        91.7149 
 1640   0.0000       3.370737        91.7224 
 1641   0.0000       3.374214        91.8170 
 1642   0.0000       3.383383        92.0665 
 1643   0.0000       3.384058        92.0849 
 1644   0.0000       3.386860        92.1612 
 1645   0.0000       3.390800        92.2684 
 1646   0.0000       3.392558        92.3162 
 1647   0.0000       3.394607        92.3720 
 1648   0.0000       3.399431        92.5032 
 1649   0.0000       3.402557        92.5883 
 1650   0.0000       3.403716        92.6198 
 1651   0.0000       3.406136        92.6857 
 1652   0.0000       3.410377        92.8011 
 1653   0.0000       3.413630        92.8896 
 1654   0.0000       3.416220        92.9601 
 1655   0.0000       3.416399        92.9650 
 1656   0.0000       3.419525        93.0500 
 1657   0.0000       3.425004        93.1991 
 1658   0.0000       3.426115        93.2293 
 1659   0.0000       3.426965        93.2525 
 1660   0.0000       3.432131        93.3930 
 1661   0.0000       3.434938        93.4694 
 1662   0.0000       3.437669        93.5437 
 1663   0.0000       3.439921        93.6050 
 1664   0.0000       3.440777        93.6283 
 1665   0.0000       3.443076        93.6909 
 1666   0.0000       3.444554        93.7311 
 1667   0.0000       3.448600        93.8412 
 1668   0.0000       3.449569        93.8676 
 1669   0.0000       3.453491        93.9743 
 1670   0.0000       3.454059        93.9897 
 1671   0.0000       3.457367        94.0797 
 1672   0.0000       3.459435        94.1360 
 1673   0.0000       3.460358        94.1611 
 1674   0.0000       3.465450        94.2997 
 1675   0.0000       3.466973        94.3411 
 1676   0.0000       3.468805        94.3910 
 1677   0.0000       3.469687        94.4150 
 1678   0.0000       3.476100        94.5895 
 1679   0.0000       3.477679        94.6324 
 1680   0.0000       3.480964        94.7219 
 1681   0.0000       3.484185        94.8095 
 1682   0.0000       3.485169        94.8363 
 1683   0.0000       3.487279        94.8937 
 1684   0.0000       3.490806        94.9896 
 1685   0.0000       3.494209        95.0823 
 1686   0.0000       3.496084        95.1333 
 1687   0.0000       3.499249        95.2194 
 1688   0.0000       3.503746        95.3418 
 1689   0.0000       3.507259        95.4374 
 1690   0.0000       3.510049        95.5133 
 1691   0.0000       3.510663        95.5300 
 1692   0.0000       3.511894        95.5635 
 1693   0.0000       3.515474        95.6609 
 1694   0.0000       3.517836        95.7252 
 1695   0.0000       3.520278        95.7916 
 1696   0.0000       3.524440        95.9049 
 1697   0.0000       3.525225        95.9263 
 1698   0.0000       3.528450        96.0140 
 1699   0.0000       3.530711        96.0755 
 1700   0.0000       3.534758        96.1856 
 1701   0.0000       3.536169        96.2241 
 1702   0.0000       3.538750        96.2943 
 1703   0.0000       3.540459        96.3408 
 1704   0.0000       3.540780        96.3495 
 1705   0.0000       3.544642        96.4546 
 1706   0.0000       3.547635        96.5361 
 1707   0.0000       3.549855        96.5965 
 1708   0.0000       3.550868        96.6240 
 1709   0.0000       3.555944        96.7622 
 1710   0.0000       3.557741        96.8111 
 1711   0.0000       3.560401        96.8834 
 1712   0.0000       3.563888        96.9783 
 1713   0.0000       3.565185        97.0136 
 1714   0.0000       3.568132        97.0938 
 1715   0.0000       3.573807        97.2482 
 1716   0.0000       3.574869        97.2771 
 1717   0.0000       3.578610        97.3789 
 1718   0.0000       3.580393        97.4274 
 1719   0.0000       3.582564        97.4865 
 1720   0.0000       3.586692        97.5989 
 1721   0.0000       3.590413        97.7001 
 1722   0.0000       3.593084        97.7728 
 1723   0.0000       3.594066        97.7995 
 1724   0.0000       3.596579        97.8679 
 1725   0.0000       3.602307        98.0238 
 1726   0.0000       3.605108        98.1000 
 1727   0.0000       3.605487        98.1103 
 1728   0.0000       3.607310        98.1599 
 1729   0.0000       3.610702        98.2522 
 1730   0.0000       3.613826        98.3372 
 1731   0.0000       3.615815        98.3913 
 1732   0.0000       3.617701        98.4427 
 1733   0.0000       3.619928        98.5032 
 1734   0.0000       3.622700        98.5787 
 1735   0.0000       3.625986        98.6681 
 1736   0.0000       3.627462        98.7083 
 1737   0.0000       3.633540        98.8737 
 1738   0.0000       3.634544        98.9010 
 1739   0.0000       3.636640        98.9580 
 1740   0.0000       3.641641        99.0941 
 1741   0.0000       3.643840        99.1539 
 1742   0.0000       3.644733        99.1782 
 1743   0.0000       3.647527        99.2543 
 1744   0.0000       3.647815        99.2621 
 1745   0.0000       3.651030        99.3496 
 1746   0.0000       3.655314        99.4661 
 1747   0.0000       3.658776        99.5603 
 1748   0.0000       3.659907        99.5911 
 1749   0.0000       3.664464        99.7151 
 1750   0.0000       3.664846        99.7255 
 1751   0.0000       3.668096        99.8140 
 1752   0.0000       3.669858        99.8619 
 1753   0.0000       3.672402        99.9311 
 1754   0.0000       3.678397       100.0943 
 1755   0.0000       3.679056       100.1122 
 1756   0.0000       3.683223       100.2256 
 1757   0.0000       3.685379       100.2843 
 1758   0.0000       3.688536       100.3702 
 1759   0.0000       3.691252       100.4441 
 1760   0.0000       3.694766       100.5397 
 1761   0.0000       3.697123       100.6038 
 1762   0.0000       3.699735       100.6749 
 1763   0.0000       3.701143       100.7132 
 1764   0.0000       3.704942       100.8166 
 1765   0.0000       3.707280       100.8802 
 1766   0.0000       3.709184       100.9320 
 1767   0.0000       3.711610       100.9981 
 1768   0.0000       3.715612       101.1069 
 1769   0.0000       3.717816       101.1669 
 1770   0.0000       3.718696       101.1909 
 1771   0.0000       3.720070       101.2282 
 1772   0.0000       3.723218       101.3139 
 1773   0.0000       3.725399       101.3733 
 1774   0.0000       3.727744       101.4371 
 1775   0.0000       3.729749       101.4916 
 1776   0.0000       3.731724       101.5454 
 1777   0.0000       3.733278       101.5876 
 1778   0.0000       3.735296       101.6426 
 1779   0.0000       3.737087       101.6913 
 1780   0.0000       3.738109       101.7191 
 1781   0.0000       3.741332       101.8068 
 1782   0.0000       3.745683       101.9252 
 1783   0.0000       3.747412       101.9723 
 1784   0.0000       3.750178       102.0475 
 1785   0.0000       3.751856       102.0932 
 1786   0.0000       3.754901       102.1760 
 1787   0.0000       3.756128       102.2094 
 1788   0.0000       3.759512       102.3015 
 1789   0.0000       3.761124       102.3454 
 1790   0.0000       3.761871       102.3657 
 1791   0.0000       3.767374       102.5155 
 1792   0.0000       3.769756       102.5803 
 1793   0.0000       3.771919       102.6391 
 1794   0.0000       3.772910       102.6661 
 1795   0.0000       3.776182       102.7551 
 1796   0.0000       3.776772       102.7712 
 1797   0.0000       3.781279       102.8938 
 1798   0.0000       3.782675       102.9318 
 1799   0.0000       3.785576       103.0108 
 1800   0.0000       3.786238       103.0288 
 1801   0.0000       3.789693       103.1228 
 1802   0.0000       3.791639       103.1757 
 1803   0.0000       3.796000       103.2944 
 1804   0.0000       3.799536       103.3906 
 1805   0.0000       3.801906       103.4551 
 1806   0.0000       3.803849       103.5080 
 1807   0.0000       3.807248       103.6005 
 1808   0.0000       3.808621       103.6379 
 1809   0.0000       3.810238       103.6818 
 1810   0.0000       3.812399       103.7406 
 1811   0.0000       3.817759       103.8865 
 1812   0.0000       3.818463       103.9057 
 1813   0.0000       3.821788       103.9961 
 1814   0.0000       3.824523       104.0706 
 1815   0.0000       3.825188       104.0887 
 1816   0.0000       3.829668       104.2106 
 1817   0.0000       3.833366       104.3112 
 1818   0.0000       3.834363       104.3383 
 1819   0.0000       3.836349       104.3924 
 1820   0.0000       3.837362       104.4199 
 1821   0.0000       3.840072       104.4937 
 1822   0.0000       3.842577       104.5618 
 1823   0.0000       3.846210       104.6607 
 1824   0.0000       3.847027       104.6829 
 1825   0.0000       3.849558       104.7518 
 1826   0.0000       3.850977       104.7904 
 1827   0.0000       3.855083       104.9021 
 1828   0.0000       3.856860       104.9505 
 1829   0.0000       3.859362       105.0186 
 1830   0.0000       3.861674       105.0815 
 1831   0.0000       3.863050       105.1189 
 1832   0.0000       3.865983       105.1987 
 1833   0.0000       3.873053       105.3911 
 1834   0.0000       3.877511       105.5125 
 1835   0.0000       3.878471       105.5386 
 1836   0.0000       3.879555       105.5681 
 1837   0.0000       3.884365       105.6990 
 1838   0.0000       3.887433       105.7824 
 1839   0.0000       3.888325       105.8067 
 1840   0.0000       3.889331       105.8341 
 1841   0.0000       3.891437       105.8914 
 1842   0.0000       3.894814       105.9833 
 1843   0.0000       3.896538       106.0302 
 1844   0.0000       3.898752       106.0904 
 1845   0.0000       3.900771       106.1454 
 1846   0.0000       3.903158       106.2103 
 1847   0.0000       3.906276       106.2952 
 1848   0.0000       3.910064       106.3982 
 1849   0.0000       3.910785       106.4179 
 1850   0.0000       3.912704       106.4701 
 1851   0.0000       3.915793       106.5541 
 1852   0.0000       3.918045       106.6154 
 1853   0.0000       3.920730       106.6885 
 1854   0.0000       3.923203       106.7558 
 1855   0.0000       3.925676       106.8231 
 1856   0.0000       3.928502       106.9000 
 1857   0.0000       3.930085       106.9431 
 1858   0.0000       3.930146       106.9447 
 1859   0.0000       3.932603       107.0116 
 1860   0.0000       3.933538       107.0370 
 1861   0.0000       3.938508       107.1723 
 1862   0.0000       3.940197       107.2182 
 1863   0.0000       3.943654       107.3123 
 1864   0.0000       3.944672       107.3400 
 1865   0.0000       3.946675       107.3945 
 1866   0.0000       3.949280       107.4654 
 1867   0.0000       3.952177       107.5442 
 1868   0.0000       3.952800       107.5612 
 1869   0.0000       3.954894       107.6181 
 1870   0.0000       3.956869       107.6719 
 1871   0.0000       3.958953       107.7286 
 1872   0.0000       3.960934       107.7825 
 1873   0.0000       3.962779       107.8327 
 1874   0.0000       3.964892       107.8902 
 1875   0.0000       3.966971       107.9468 
 1876   0.0000       3.967654       107.9654 
 1877   0.0000       3.970593       108.0453 
 1878   0.0000       3.971294       108.0644 
 1879   0.0000       3.972728       108.1034 
 1880   0.0000       3.973574       108.1264 
 1881   0.0000       3.975160       108.1696 
 1882   0.0000       3.978682       108.2655 
 1883   0.0000       3.979658       108.2920 
 1884   0.0000       3.981851       108.3517 
 1885   0.0000       3.983485       108.3961 
 1886   0.0000       3.985554       108.4524 
 1887   0.0000       3.987300       108.4999 
 1888   0.0000       3.988732       108.5389 
 1889   0.0000       3.991459       108.6131 
 1890   0.0000       3.992404       108.6388 
 1891   0.0000       3.994298       108.6904 
 1892   0.0000       3.995888       108.7336 
 1893   0.0000       3.997116       108.7670 
 1894   0.0000       4.000467       108.8582 
 1895   0.0000       4.002398       108.9108 
 1896   0.0000       4.003426       108.9388 
 1897   0.0000       4.007641       109.0535 
 1898   0.0000       4.008471       109.0760 
 1899   0.0000       4.009447       109.1026 
 1900   0.0000       4.010679       109.1361 
 1901   0.0000       4.013716       109.2188 
 1902   0.0000       4.016053       109.2824 
 1903   0.0000       4.017748       109.3285 
 1904   0.0000       4.018727       109.3551 
 1905   0.0000       4.020544       109.4046 
 1906   0.0000       4.023649       109.4890 
 1907   0.0000       4.024583       109.5145 
 1908   0.0000       4.028055       109.6090 
 1909   0.0000       4.028469       109.6202 
 1910   0.0000       4.030501       109.6755 
 1911   0.0000       4.032565       109.7317 
 1912   0.0000       4.033009       109.7437 
 1913   0.0000       4.033899       109.7680 
 1914   0.0000       4.037701       109.8714 
 1915   0.0000       4.041267       109.9685 
 1916   0.0000       4.042970       110.0148 
 1917   0.0000       4.043804       110.0375 
 1918   0.0000       4.045628       110.0871 
 1919   0.0000       4.047074       110.1265 
 1920   0.0000       4.050416       110.2174 
 1921   0.0000       4.051617       110.2501 
 1922   0.0000       4.053755       110.3083 
 1923   0.0000       4.055143       110.3460 
 1924   0.0000       4.055633       110.3594 
 1925   0.0000       4.056213       110.3752 
 1926   0.0000       4.058373       110.4339 
 1927   0.0000       4.062020       110.5332 
 1928   0.0000       4.064031       110.5879 
 1929   0.0000       4.065675       110.6326 
 1930   0.0000       4.066955       110.6675 
 1931   0.0000       4.068033       110.6968 
 1932   0.0000       4.071533       110.7920 
 1933   0.0000       4.071661       110.7955 
 1934   0.0000       4.074471       110.8720 
 1935   0.0000       4.075140       110.8902 
 1936   0.0000       4.077728       110.9606 
 1937   0.0000       4.079392       111.0059 
 1938   0.0000       4.081871       111.0734 
 1939   0.0000       4.083733       111.1240 
 1940   0.0000       4.085945       111.1842 
 1941   0.0000       4.087400       111.2238 
 1942   0.0000       4.089973       111.2938 
 1943   0.0000       4.090551       111.3096 
 1944   0.0000       4.092018       111.3495 
 1945   0.0000       4.093139       111.3800 
 1946   0.0000       4.096978       111.4844 
 1947   0.0000       4.098707       111.5315 
 1948   0.0000       4.100293       111.5746 
 1949   0.0000       4.102643       111.6386 
 1950   0.0000       4.104241       111.6821 
 1951   0.0000       4.105691       111.7215 
 1952   0.0000       4.107842       111.7801 
 1953   0.0000       4.108438       111.7963 
 1954   0.0000       4.108988       111.8113 
 1955   0.0000       4.113907       111.9451 
 1956   0.0000       4.114616       111.9644 
 1957   0.0000       4.116736       112.0221 
 1958   0.0000       4.118051       112.0579 
 1959   0.0000       4.118522       112.0707 
 1960   0.0000       4.120278       112.1185 
 1961   0.0000       4.123528       112.2069 
 1962   0.0000       4.126471       112.2870 
 1963   0.0000       4.128495       112.3421 
 1964   0.0000       4.129717       112.3753 
 1965   0.0000       4.132738       112.4575 
 1966   0.0000       4.133271       112.4720 
 1967   0.0000       4.136366       112.5563 
 1968   0.0000       4.137639       112.5909 
 1969   0.0000       4.140638       112.6725 
 1970   0.0000       4.141833       112.7050 
 1971   0.0000       4.147333       112.8547 
 1972   0.0000       4.147819       112.8679 
 1973   0.0000       4.149917       112.9250 
 1974   0.0000       4.151706       112.9737 
 1975   0.0000       4.154276       113.0436 
 1976   0.0000       4.157230       113.1240 
 1977   0.0000       4.158361       113.1547 
 1978   0.0000       4.161487       113.2398 
 1979   0.0000       4.162222       113.2598 
 1980   0.0000       4.165415       113.3467 
 1981   0.0000       4.167420       113.4013 
 1982   0.0000       4.168399       113.4279 
 1983   0.0000       4.172118       113.5291 
 1984   0.0000       4.174467       113.5930 
 1985   0.0000       4.176175       113.6395 
 1986   0.0000       4.178922       113.7143 
 1987   0.0000       4.181889       113.7950 
 1988   0.0000       4.183015       113.8256 
 1989   0.0000       4.183358       113.8350 
 1990   0.0000       4.185499       113.8932 
 1991   0.0000       4.189771       114.0095 
 1992   0.0000       4.192349       114.0796 
 1993   0.0000       4.194133       114.1282 
 1994   0.0000       4.195990       114.1787 
 1995   0.0000       4.201704       114.3342 
 1996   0.0000       4.203428       114.3811 
 1997   0.0000       4.205437       114.4358 
 1998   0.0000       4.209242       114.5393 
 1999   0.0000       4.210836       114.5827 
 2000   0.0000       4.212155       114.6186 
 2001   0.0000       4.215760       114.7167 
 2002   0.0000       4.218492       114.7910 
 2003   0.0000       4.221509       114.8731 
 2004   0.0000       4.223698       114.9327 
 2005   0.0000       4.227015       115.0229 
 2006   0.0000       4.229336       115.0861 
 2007   0.0000       4.230523       115.1184 
 2008   0.0000       4.232964       115.1848 
 2009   0.0000       4.237578       115.3103 
 2010   0.0000       4.238686       115.3405 
 2011   0.0000       4.240498       115.3898 
 2012   0.0000       4.243219       115.4638 
 2013   0.0000       4.245909       115.5371 
 2014   0.0000       4.248543       115.6087 
 2015   0.0000       4.249141       115.6250 
 2016   0.0000       4.250956       115.6744 
 2017   0.0000       4.254218       115.7632 
 2018   0.0000       4.257310       115.8473 
 2019   0.0000       4.258830       115.8887 
 2020   0.0000       4.260475       115.9334 
 2021   0.0000       4.264844       116.0523 
 2022   0.0000       4.266099       116.0864 
 2023   0.0000       4.269520       116.1795 
 2024   0.0000       4.271753       116.2403 
 2025   0.0000       4.273640       116.2917 
 2026   0.0000       4.276762       116.3766 
 2027   0.0000       4.277263       116.3903 
 2028   0.0000       4.282263       116.5263 
 2029   0.0000       4.283410       116.5575 
 2030   0.0000       4.283912       116.5712 
 2031   0.0000       4.286881       116.6520 
 2032   0.0000       4.291378       116.7743 
 2033   0.0000       4.294908       116.8704 
 2034   0.0000       4.298230       116.9608 
 2035   0.0000       4.303440       117.1026 
 2036   0.0000       4.305673       117.1633 
 2037   0.0000       4.309544       117.2686 
 2038   0.0000       4.311328       117.3172 
 2039   0.0000       4.313980       117.3894 
 2040   0.0000       4.314906       117.4146 
 2041   0.0000       4.316765       117.4652 
 2042   0.0000       4.320991       117.5801 
 2043   0.0000       4.324783       117.6833 
 2044   0.0000       4.326259       117.7235 
 2045   0.0000       4.330313       117.8338 
 2046   0.0000       4.333618       117.9237 
 2047   0.0000       4.337011       118.0161 
 2048   0.0000       4.339503       118.0839 
 2049   0.0000       4.344071       118.2082 
 2050   0.0000       4.344755       118.2268 
 2051   0.0000       4.346867       118.2843 
 2052   0.0000       4.351853       118.4199 
 2053   0.0000       4.354567       118.4938 
 2054   0.0000       4.355819       118.5279 
 2055   0.0000       4.357851       118.5832 
 2056   0.0000       4.360416       118.6530 
 2057   0.0000       4.367408       118.8432 
 2058   0.0000       4.369727       118.9063 
 2059   0.0000       4.372817       118.9904 
 2060   0.0000       4.377374       119.1144 
 2061   0.0000       4.382071       119.2422 
 2062   0.0000       4.384871       119.3184 
 2063   0.0000       4.388295       119.4116 
 2064   0.0000       4.390859       119.4813 
 2065   0.0000       4.393806       119.5615 
 2066   0.0000       4.396652       119.6390 
 2067   0.0000       4.399084       119.7052 
 2068   0.0000       4.404317       119.8476 
 2069   0.0000       4.407455       119.9330 
 2070   0.0000       4.410390       120.0128 
 2071   0.0000       4.415494       120.1517 
 2072   0.0000       4.420909       120.2990 
 2073   0.0000       4.424181       120.3881 
 2074   0.0000       4.427909       120.4895 
 2075   0.0000       4.432883       120.6249 
 2076   0.0000       4.434676       120.6737 
 2077   0.0000       4.435775       120.7036 
 2078   0.0000       4.444083       120.9296 
 2079   0.0000       4.447061       121.0107 
 2080   0.0000       4.451351       121.1274 
 2081   0.0000       4.454355       121.2092 
 2082   0.0000       4.455555       121.2418 
 2083   0.0000       4.460088       121.3652 
 2084   0.0000       4.465184       121.5038 
 2085   0.0000       4.471394       121.6728 
 2086   0.0000       4.475550       121.7859 
 2087   0.0000       4.480332       121.9160 
 2088   0.0000       4.480821       121.9293 
 2089   0.0000       4.483284       121.9964 
 2090   0.0000       4.490657       122.1970 
 2091   0.0000       4.496020       122.3429 
 2092   0.0000       4.497257       122.3766 
 2093   0.0000       4.502377       122.5159 
 2094   0.0000       4.505086       122.5896 
 2095   0.0000       4.509980       122.7228 
 2096   0.0000       4.511844       122.7735 
 2097   0.0000       4.517908       122.9385 
 2098   0.0000       4.521603       123.0391 
 2099   0.0000       4.528254       123.2201 
 2100   0.0000       4.528607       123.2297 
 2101   0.0000       4.534410       123.3876 
 2102   0.0000       4.546777       123.7241 
 2103   0.0000       4.550639       123.8292 
 2104   0.0000       4.552649       123.8839 
 2105   0.0000       4.564079       124.1949 
 2106   0.0000       4.565175       124.2247 
 2107   0.0000       4.568391       124.3122 
 2108   0.0000       4.571333       124.3923 
 2109   0.0000       4.575531       124.5065 
 2110   0.0000       4.585431       124.7759 
 2111   0.0000       4.588050       124.8472 
 2112   0.0000       4.591774       124.9485 
 2113   0.0000       4.594213       125.0149 
 2114   0.0000       4.603825       125.2764 
 2115   0.0000       4.605569       125.3239 
 2116   0.0000       4.610106       125.4474 
 2117   0.0000       4.615494       125.5940 
 2118   0.0000       4.618376       125.6724 
 2119   0.0000       4.623646       125.8158 
 2120   0.0000       4.627777       125.9282 
 2121   0.0000       4.631680       126.0344 
 2122   0.0000       4.632099       126.0458 
 2123   0.0000       4.634624       126.1145 
 2124   0.0000       4.638722       126.2260 
 2125   0.0000       4.644314       126.3782 
 2126   0.0000       4.646062       126.4258 
 2127   0.0000       4.657428       126.7351 
 2128   0.0000       4.660776       126.8262 
 2129   0.0000       4.668477       127.0357 
 2130   0.0000       4.672248       127.1383 
 2131   0.0000       4.675900       127.2377 
 2132   0.0000       4.682682       127.4223 
 2133   0.0000       4.686680       127.5311 
 2134   0.0000       4.689543       127.6090 
 2135   0.0000       4.694345       127.7396 
 2136   0.0000       4.697822       127.8342 
 2137   0.0000       4.700303       127.9017 
 2138   0.0000       4.702214       127.9538 
 2139   0.0000       4.704156       128.0066 
 2140   0.0000       4.707232       128.0903 
 2141   0.0000       4.711561       128.2081 
 2142   0.0000       4.716679       128.3474 
 2143   0.0000       4.722441       128.5042 
 2144   0.0000       4.722801       128.5140 
 2145   0.0000       4.724064       128.5483 
 2146   0.0000       4.727719       128.6478 
 2147   0.0000       4.729033       128.6835 
 2148   0.0000       4.732200       128.7697 
 2149   0.0000       4.737976       128.9269 
 2150   0.0000       4.740932       129.0073 
 2151   0.0000       4.741085       129.0115 
 2152   0.0000       4.743585       129.0795 
 2153   0.0000       4.748354       129.2093 
 2154   0.0000       4.752773       129.3295 
 2155   0.0000       4.752994       129.3355 
 2156   0.0000       4.756940       129.4429 
 2157   0.0000       4.758716       129.4912 
 2158   0.0000       4.760916       129.5511 
 2159   0.0000       4.763800       129.6296 
 2160   0.0000       4.764244       129.6417 
 2161   0.0000       4.767556       129.7318 
 2162   0.0000       4.770985       129.8251 
 2163   0.0000       4.772974       129.8792 
 2164   0.0000       4.777769       130.0097 
 2165   0.0000       4.780505       130.0842 
 2166   0.0000       4.783369       130.1621 
 2167   0.0000       4.787134       130.2645 
 2168   0.0000       4.788687       130.3068 
 2169   0.0000       4.791145       130.3737 
 2170   0.0000       4.791538       130.3844 
 2171   0.0000       4.793094       130.4267 
 2172   0.0000       4.793908       130.4489 
 2173   0.0000       4.795916       130.5035 
 2174   0.0000       4.800009       130.6149 
 2175   0.0000       4.803223       130.7023 
 2176   0.0000       4.805041       130.7518 
 2177   0.0000       4.806503       130.7916 
 2178   0.0000       4.809564       130.8749 
 2179   0.0000       4.810770       130.9077 
 2180   0.0000       4.811913       130.9388 
 2181   0.0000       4.814181       131.0005 
 2182   0.0000       4.816816       131.0722 
 2183   0.0000       4.817995       131.1043 
 2184   0.0000       4.820276       131.1664 
 2185   0.0000       4.824608       131.2842 
 2186   0.0000       4.824806       131.2896 
 2187   0.0000       4.829008       131.4040 
 2188   0.0000       4.834250       131.5466 
 2189   0.0000       4.835942       131.5927 
 2190   0.0000       4.837843       131.6444 
 2191   0.0000       4.841428       131.7420 
 2192   0.0000       4.844476       131.8249 
 2193   0.0000       4.846673       131.8847 
 2194   0.0000       4.850597       131.9914 
 2195   0.0000       4.852497       132.0432 
 2196   0.0000       4.854062       132.0857 
 2197   0.0000       4.856523       132.1527 
 2198   0.0000       4.858228       132.1991 
 2199   0.0000       4.861018       132.2750 
 2200   0.0000       4.865624       132.4004 
 2201   0.0000       4.869993       132.5192 
 2202   0.0000       4.870295       132.5275 
 2203   0.0000       4.873782       132.6224 
 2204   0.0000       4.874400       132.6392 
 2205   0.0000       4.877249       132.7167 
 2206   0.0000       4.879033       132.7652 
 2207   0.0000       4.882363       132.8559 
 2208   0.0000       4.884220       132.9064 
 2209   0.0000       4.886959       132.9809 
 2210   0.0000       4.889452       133.0487 
 2211   0.0000       4.891450       133.1031 
 2212   0.0000       4.894656       133.1904 
 2213   0.0000       4.897698       133.2731 
 2214   0.0000       4.898359       133.2911 
 2215   0.0000       4.903888       133.4416 
 2216   0.0000       4.905816       133.4940 
 2217   0.0000       4.907376       133.5365 
 2218   0.0000       4.909426       133.5923 
 2219   0.0000       4.911338       133.6443 
 2220   0.0000       4.914463       133.7293 
 2221   0.0000       4.915343       133.7533 
 2222   0.0000       4.917614       133.8151 
 2223   0.0000       4.920869       133.9037 
 2224   0.0000       4.924245       133.9955 
 2225   0.0000       4.926955       134.0693 
 2226   0.0000       4.929275       134.1324 
 2227   0.0000       4.936048       134.3167 
 2228   0.0000       4.936740       134.3355 
 2229   0.0000       4.937235       134.3490 
 2230   0.0000       4.941083       134.4537 
 2231   0.0000       4.942480       134.4917 
 2232   0.0000       4.947519       134.6288 
 2233   0.0000       4.950781       134.7176 
 2234   0.0000       4.951330       134.7325 
 2235   0.0000       4.952996       134.7779 
 2236   0.0000       4.955475       134.8453 
 2237   0.0000       4.960767       134.9893 
 2238   0.0000       4.964029       135.0781 
 2239   0.0000       4.968139       135.1899 
 2240   0.0000       4.970014       135.2410 
 2241   0.0000       4.975531       135.3911 
 2242   0.0000       4.975893       135.4009 
 2243   0.0000       4.978726       135.4780 
 2244   0.0000       4.981732       135.5598 
 2245   0.0000       4.985236       135.6552 
 2246   0.0000       4.988953       135.7563 
 2247   0.0000       4.990683       135.8034 
 2248   0.0000       4.995407       135.9319 
 2249   0.0000       4.999649       136.0474 
 2250   0.0000       5.005416       136.2043 
 2251   0.0000       5.006355       136.2299 
 2252   0.0000       5.010972       136.3555 
 2253   0.0000       5.016096       136.4949 
 2254   0.0000       5.020515       136.6151 
 2255   0.0000       5.025318       136.7459 
 2256   0.0000       5.025666       136.7553 
 2257   0.0000       5.029439       136.8580 
 2258   0.0000       5.031488       136.9137 
 2259   0.0000       5.033915       136.9798 
 2260   0.0000       5.036158       137.0408 
 2261   0.0000       5.040442       137.1574 
 2262   0.0000       5.043288       137.2348 
 2263   0.0000       5.048427       137.3747 
 2264   0.0000       5.049822       137.4126 
 2265   0.0000       5.052138       137.4757 
 2266   0.0000       5.057311       137.6164 
 2267   0.0000       5.060215       137.6955 
 2268   0.0000       5.066369       137.8629 
 2269   0.0000       5.069403       137.9455 
 2270   0.0000       5.073036       138.0443 
 2271   0.0000       5.075418       138.1091 
 2272   0.0000       5.077149       138.1563 
 2273   0.0000       5.081101       138.2638 
 2274   0.0000       5.086022       138.3977 
 2275   0.0000       5.088203       138.4570 
 2276   0.0000       5.090354       138.5156 
 2277   0.0000       5.096112       138.6723 
 2278   0.0000       5.099254       138.7578 
 2279   0.0000       5.103901       138.8842 
 2280   0.0000       5.106744       138.9616 
 2281   0.0000       5.109930       139.0483 
 2282   0.0000       5.112971       139.1310 
 2283   0.0000       5.118874       139.2916 
 2284   0.0000       5.121162       139.3539 
 2285   0.0000       5.129189       139.5723 
 2286   0.0000       5.133673       139.6944 
 2287   0.0000       5.134767       139.7241 
 2288   0.0000       5.135327       139.7394 
 2289   0.0000       5.138539       139.8267 
 2290   0.0000       5.142017       139.9214 
 2291   0.0000       5.147518       140.0711 
 2292   0.0000       5.152211       140.1988 
 2293   0.0000       5.156771       140.3229 
 2294   0.0000       5.163874       140.5161 
 2295   0.0000       5.166935       140.5994 
 2296   0.0000       5.171118       140.7133 
 2297   0.0000       5.178215       140.9064 
 2298   0.0000       5.179247       140.9345 
 2299   0.0000       5.186200       141.1237 
 2300   0.0000       5.187995       141.1725 
 2301   0.0000       5.193402       141.3197 
 2302   0.0000       5.197191       141.4228 
 2303   0.0000       5.199588       141.4880 
 2304   0.0000       5.203504       141.5945 
 2305   0.0000       5.206673       141.6808 
 2306   0.0000       5.208381       141.7273 
 2307   0.0000       5.213861       141.8764 
 2308   0.0000       5.221448       142.0828 
 2309   0.0000       5.224548       142.1672 
 2310   0.0000       5.229759       142.3090 
 2311   0.0000       5.234030       142.4252 
 2312   0.0000       5.235846       142.4746 
 2313   0.0000       5.240066       142.5895 
 2314   0.0000       5.247517       142.7922 
 2315   0.0000       5.252180       142.9191 
 2316   0.0000       5.254012       142.9689 
 2317   0.0000       5.260921       143.1569 
 2318   0.0000       5.265965       143.2942 
 2319   0.0000       5.268830       143.3722 
 2320   0.0000       5.277888       143.6186 
 2321   0.0000       5.279330       143.6579 
 2322   0.0000       5.284023       143.7856 
 2323   0.0000       5.287764       143.8874 
 2324   0.0000       5.296148       144.1155 
 2325   0.0000       5.300153       144.2245 
 2326   0.0000       5.306290       144.3915 
 2327   0.0000       5.310893       144.5167 
 2328   0.0000       5.313205       144.5797 
 2329   0.0000       5.313865       144.5976 
 2330   0.0000       5.318651       144.7278 
 2331   0.0000       5.321320       144.8005 
 2332   0.0000       5.328785       145.0036 
 2333   0.0000       5.331843       145.0868 
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 2340   0.0000       5.366000       146.0163 
 2341   0.0000       5.370556       146.1403 
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 2343   0.0000       5.381629       146.4416 
 2344   0.0000       5.386855       146.5838 
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 2346   0.0000       5.404602       147.0667 
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 2349   0.0000       5.423359       147.5771 
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 2351   0.0000       5.446680       148.2117 
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 2354   0.0000       5.479902       149.1157 
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 2356   0.0000       5.499242       149.6420 
 2357   0.0000       5.502693       149.7359 
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 2414   0.0000       5.980945       162.7498 
 2415   0.0000       5.988561       162.9570 
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 2452   0.0000       6.117701       166.4711 
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 2456   0.0000       6.128891       166.7756 
 2457   0.0000       6.132796       166.8819 
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 2459   0.0000       6.142789       167.1538 
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 2755   0.0000       7.090475       192.9416 
 2756   0.0000       7.091786       192.9773 
 2757   0.0000       7.096375       193.1022 
 2758   0.0000       7.101332       193.2371 
 2759   0.0000       7.119198       193.7232 
 2760   0.0000       7.121592       193.7884 
 2761   0.0000       7.129101       193.9927 
 2762   0.0000       7.132078       194.0737 
 2763   0.0000       7.138198       194.2403 
 2764   0.0000       7.147599       194.4961 
 2765   0.0000       7.155514       194.7114 
 2766   0.0000       7.170916       195.1305 
 2767   0.0000       7.179821       195.3729 
 2768   0.0000       7.187852       195.5914 
 2769   0.0000       7.199295       195.9028 
 2770   0.0000       7.213618       196.2925 
 2771   0.0000       7.217407       196.3956 
 2772   0.0000       7.225689       196.6210 
 2773   0.0000       7.230478       196.7513 
 2774   0.0000       7.241214       197.0434 
 2775   0.0000       7.248330       197.2371 
 2776   0.0000       7.257067       197.4748 
 2777   0.0000       7.260016       197.5551 
 2778   0.0000       7.265838       197.7135 
 2779   0.0000       7.270305       197.8351 
 2780   0.0000       7.274077       197.9377 
 2781   0.0000       7.276859       198.0134 
 2782   0.0000       7.286458       198.2746 
 2783   0.0000       7.288450       198.3288 
 2784   0.0000       7.292527       198.4398 
 2785   0.0000       7.296645       198.5518 
 2786   0.0000       7.300552       198.6581 
 2787   0.0000       7.304755       198.7725 
 2788   0.0000       7.306067       198.8082 
 2789   0.0000       7.308319       198.8695 
 2790   0.0000       7.315399       199.0621 
 2791   0.0000       7.321727       199.2343 
 2792   0.0000       7.326897       199.3750 
 2793   0.0000       7.331673       199.5050 
 2794   0.0000       7.332416       199.5252 
 2795   0.0000       7.332751       199.5343 
 2796   0.0000       7.339173       199.7091 
 2797   0.0000       7.341434       199.7706 
 2798   0.0000       7.347225       199.9282 
 2799   0.0000       7.348640       199.9667 
 2800   0.0000       7.351869       200.0545 
 2801   0.0000       7.363572       200.3730 
 2802   0.0000       7.364332       200.3937 
 2803   0.0000       7.366956       200.4651 
 2804   0.0000       7.374393       200.6674 
 2805   0.0000       7.380071       200.8219 
 2806   0.0000       7.380237       200.8265 
 2807   0.0000       7.387871       201.0342 
 2808   0.0000       7.392942       201.1722 
 2809   0.0000       7.395252       201.2350 
 2810   0.0000       7.403710       201.4652 
 2811   0.0000       7.405999       201.5275 
 2812   0.0000       7.411629       201.6807 
 2813   0.0000       7.415172       201.7771 
 2814   0.0000       7.418942       201.8797 
 2815   0.0000       7.425839       202.0674 
 2816   0.0000       7.426014       202.0721 
 2817   0.0000       7.432537       202.2496 
 2818   0.0000       7.435601       202.3330 
 2819   0.0000       7.437593       202.3872 
 2820   0.0000       7.439287       202.4333 
 2821   0.0000       7.451952       202.7779 
 2822   0.0000       7.459621       202.9866 
 2823   0.0000       7.461715       203.0436 
 2824   0.0000       7.468089       203.2170 
 2825   0.0000       7.473043       203.3518 
 2826   0.0000       7.473372       203.3608 
 2827   0.0000       7.480174       203.5459 
 2828   0.0000       7.486091       203.7069 
 2829   0.0000       7.493545       203.9097 
 2830   0.0000       7.496501       203.9902 
 2831   0.0000       7.504694       204.2131 
 2832   0.0000       7.515000       204.4935 
 2833   0.0000       7.517323       204.5568 
 2834   0.0000       7.520000       204.6296 
 2835   0.0000       7.535554       205.0529 
 2836   0.0000       7.536533       205.0795 
 2837   0.0000       7.542754       205.2488 
 2838   0.0000       7.551128       205.4766 
 2839   0.0000       7.556991       205.6362 
 2840   0.0000       7.570576       206.0058 
 2841   0.0000       7.573047       206.0731 
 2842   0.0000       7.586679       206.4440 
 2843   0.0000       7.588914       206.5049 
 2844   0.0000       7.600264       206.8137 
 2845   0.0000       7.606497       206.9833 
 2846   0.0000       7.608818       207.0465 
 2847   0.0000       7.624268       207.4669 
 2848   0.0000       7.628481       207.5815 
 2849   0.0000       7.654079       208.2781 
 2850   0.0000       7.658606       208.4013 
 2851   0.0000       7.671965       208.7648 
 2852   0.0000       7.678081       208.9312 
 2853   0.0000       7.695593       209.4077 
 2854   0.0000       7.780568       211.7200 
 2855   0.0000       7.789966       211.9758 
 2856   0.0000       7.933223       215.8740 
 2857   0.0000       8.016553       218.1415 
 2858   0.0000       8.044426       218.9000 
 2859   0.0000       8.061005       219.3511 
 2860   0.0000       8.088578       220.1014 
 2861   0.0000       8.091627       220.1844 
 2862   0.0000       8.126828       221.1422 
 2863   0.0000       8.159168       222.0223 
 2864   0.0000       8.163528       222.1409 
 2865   0.0000       8.164154       222.1579 
 2866   0.0000       8.174766       222.4467 
 2867   0.0000       8.183987       222.6976 
 2868   0.0000       8.214783       223.5356 
 2869   0.0000       8.216582       223.5846 
 2870   0.0000       8.233483       224.0445 
 2871   0.0000       8.243792       224.3250 
 2872   0.0000       8.244825       224.3531 
 2873   0.0000       8.273689       225.1385 
 2874   0.0000       8.276474       225.2143 
 2875   0.0000       8.287780       225.5219 
 2876   0.0000       8.290448       225.5945 
 2877   0.0000       8.292684       225.6554 
 2878   0.0000       8.299479       225.8403 
 2879   0.0000       8.318920       226.3693 
 2880   0.0000       8.324395       226.5183 
 2881   0.0000       8.324913       226.5324 
 2882   0.0000       8.358340       227.4420 
 2883   0.0000       8.368677       227.7233 
 2884   0.0000       8.374986       227.8949 
 2885   0.0000       8.377055       227.9513 
 2886   0.0000       8.389898       228.3007 
 2887   0.0000       8.418311       229.0739 
 2888   0.0000       8.427922       229.3354 
 2889   0.0000       8.434749       229.5212 
 2890   0.0000       8.448445       229.8939 
 2891   0.0000       8.470471       230.4932 
 2892   0.0000      12.564787       341.9052 
 2893   0.0000      12.808988       348.5503 
 2894   0.0000      12.920460       351.5836 
 2895   0.0000      13.172537       358.4429 
 2896   0.0000      13.404489       364.7547 
 2897   0.0000      13.436470       365.6249 
 2898   0.0000      13.547520       368.6468 
 2899   0.0000      13.600853       370.0980 
 2900   0.0000      13.608061       370.2942 
 2901   0.0000      13.630936       370.9166 
 2902   0.0000      13.726692       373.5223 
 2903   0.0000      13.794564       375.3692 
 2904   0.0000      13.846120       376.7721 
 2905   0.0000      13.879608       377.6833 
 2906   0.0000      13.887091       377.8869 
 2907   0.0000      13.938805       379.2942 
 2908   0.0000      13.972433       380.2092 
 2909   0.0000      14.047715       382.2577 
 2910   0.0000      14.080192       383.1415 
 2911   0.0000      14.161794       385.3620 
 2912   0.0000      14.340317       390.2199 
 2913   0.0000      14.367903       390.9705 
 2914   0.0000      14.426504       392.5651 
 2915   0.0000      14.427019       392.5791 
 2916   0.0000      14.473275       393.8378 
 2917   0.0000      14.521084       395.1388 
 2918   0.0000      14.675319       399.3357 
 2919   0.0000      14.710015       400.2799 
 2920   0.0000      14.777518       402.1167 
 2921   0.0000      14.859755       404.3545 
 2922   0.0000      14.989315       407.8800 
 2923   0.0000      15.003825       408.2748 
 2924   0.0000      15.046292       409.4304 
 2925   0.0000      15.159677       412.5158 
 2926   0.0000      15.214363       414.0039 
 2927   0.0000      15.641484       425.6264 
 2928   0.0000      16.655440       453.2176 
 2929   0.0000      16.850583       458.5277 
 2930   0.0000      16.919172       460.3941 
 2931   0.0000      17.397233       473.4028 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.247609
   1 H :    0.259356
   2 H :    0.178266
   3 C :   -0.155812
   4 H :    0.241477
   5 H :    0.176066
   6 C :   -0.333928
   7 H :    0.108611
   8 H :    0.190883
   9 C :   -0.415143
  10 H :    0.263268
  11 H :    0.180447
  12 O :   -0.528449
  13 H :    0.228041
  14 O :   -0.543457
  15 H :    0.243541
  16 O :   -0.597820
  17 H :    0.315343
  18 H :    0.260941
  19 O :   -0.481284
  20 H :    0.271788
  21 H :    0.216282
  22 O :   -0.555767
  23 H :    0.260583
  24 H :    0.286371
  25 O :   -0.580903
  26 H :    0.329041
  27 H :    0.242263
  28 O :   -0.584022
  29 H :    0.329460
  30 H :    0.225925
  31 O :   -0.475048
  32 H :    0.271151
  33 H :    0.220810
  34 O :   -0.459578
  35 H :    0.290685
  36 H :    0.168658
  37 O :   -0.480632
  38 H :    0.240993
  39 H :    0.263565
  40 O :   -0.628944
  41 H :    0.273146
  42 H :    0.352192
  43 O :   -0.561780
  44 H :    0.250076
  45 H :    0.304602
  46 O :   -0.559869
  47 H :    0.259676
  48 H :    0.291369
  49 O :   -0.539687
  50 H :    0.204662
  51 H :    0.323808
  52 O :   -0.438124
  53 H :    0.241121
  54 H :    0.185112
  55 O :   -0.433738
  56 H :    0.245545
  57 H :    0.243678
  58 O :   -0.486677
  59 H :    0.251734
  60 H :    0.274918
  61 O :   -0.686209
  62 H :    0.335435
  63 H :    0.333305
  64 O :   -0.567624
  65 H :    0.275358
  66 H :    0.328560
  67 O :   -0.532619
  68 H :    0.279424
  69 H :    0.259730
  70 O :   -0.686416
  71 H :    0.352124
  72 H :    0.324585
  73 O :   -0.592236
  74 H :    0.276392
  75 H :    0.309108
  76 O :   -0.521687
  77 H :    0.238897
  78 H :    0.314994
  79 O :   -0.474902
  80 H :    0.236604
  81 H :    0.231347
  82 O :   -0.584446
  83 H :    0.319111
  84 H :    0.302014
  85 O :   -0.497444
  86 H :    0.228611
  87 H :    0.247921
  88 O :   -0.592682
  89 H :    0.308339
  90 H :    0.282066
  91 O :   -0.538658
  92 H :    0.240691
  93 H :    0.325320
  94 O :   -0.483702
  95 H :    0.233546
  96 H :    0.243370
  97 O :   -0.523412
  98 H :    0.277550
  99 H :    0.263470
 100 O :   -0.539378
 101 H :    0.262710
 102 H :    0.312922
 103 O :   -0.528711
 104 H :    0.224410
 105 H :    0.330946
 106 O :   -0.586013
 107 H :    0.254800
 108 H :    0.332256
 109 O :   -0.429560
 110 H :    0.220105
 111 H :    0.226797
 112 O :   -0.436048
 113 H :    0.198244
 114 H :    0.205917
 115 O :   -0.549955
 116 H :    0.277369
 117 H :    0.260172
 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
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.715139
   1 H :    0.170749
   2 H :    0.166035
   3 C :   -0.452151
   4 H :    0.169753
   5 H :    0.194705
   6 C :   -0.398662
   7 H :    0.170676
   8 H :    0.157895
   9 C :   -0.629276
  10 H :    0.130850
  11 H :    0.171403
  12 O :    0.241928
  13 H :    0.011204
  14 O :    0.328975
  15 H :    0.041740
  16 O :    0.232989
  17 H :   -0.175945
  18 H :   -0.129400
  19 O :    0.285879
  20 H :   -0.171839
  21 H :   -0.123412
  22 O :    0.234724
  23 H :   -0.165031
  24 H :   -0.108698
  25 O :    0.216693
  26 H :   -0.063665
  27 H :   -0.172346
  28 O :    0.223761
  29 H :   -0.087799
  30 H :   -0.110801
  31 O :    0.250382
  32 H :   -0.142699
  33 H :   -0.142820
  34 O :    0.271189
  35 H :   -0.056725
  36 H :   -0.190672
  37 O :    0.326066
  38 H :   -0.118963
  39 H :   -0.130991
  40 O :    0.222419
  41 H :   -0.151662
  42 H :   -0.058431
  43 O :    0.228076
  44 H :   -0.109134
  45 H :   -0.102037
  46 O :    0.259595
  47 H :   -0.125813
  48 H :   -0.147483
  49 O :    0.229883
  50 H :   -0.185672
  51 H :   -0.066494
  52 O :    0.301215
  53 H :   -0.188342
  54 H :   -0.214667
  55 O :    0.322528
  56 H :   -0.108269
  57 H :   -0.112470
  58 O :    0.307184
  59 H :   -0.133255
  60 H :   -0.062138
  61 O :    0.151299
  62 H :   -0.132097
  63 H :   -0.100853
  64 O :    0.209139
  65 H :   -0.111715
  66 H :   -0.022027
  67 O :    0.236141
  68 H :   -0.087395
  69 H :   -0.092449
  70 O :    0.068116
  71 H :   -0.015257
  72 H :   -0.100308
  73 O :    0.197459
  74 H :   -0.126905
  75 H :   -0.101694
  76 O :    0.253474
  77 H :   -0.113448
  78 H :   -0.078465
  79 O :    0.294813
  80 H :   -0.086685
  81 H :   -0.188645
  82 O :    0.213862
  83 H :   -0.013356
  84 H :   -0.122018
  85 O :    0.300671
  86 H :   -0.213878
  87 H :   -0.164870
  88 O :    0.272274
  89 H :   -0.144568
  90 H :   -0.156652
  91 O :    0.319308
  92 H :   -0.167296
  93 H :   -0.041793
  94 O :    0.288944
  95 H :   -0.081834
  96 H :   -0.232453
  97 O :    0.223071
  98 H :   -0.103763
  99 H :   -0.101161
 100 O :    0.302855
 101 H :   -0.125677
 102 H :   -0.106751
 103 O :    0.198238
 104 H :   -0.130485
 105 H :   -0.026119
 106 O :    0.211425
 107 H :   -0.174076
 108 H :    0.002901
 109 O :    0.280436
 110 H :   -0.101284
 111 H :   -0.131633
 112 O :    0.213524
 113 H :   -0.097184
 114 H :   -0.125148
 115 O :    0.152049
 116 H :   -0.192552
 117 H :   -0.093095
 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

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.565692  s :     2.565692
      pz      :     0.884691  p :     2.527531
      px      :     0.785596
      py      :     0.857244
      dz2     :     0.212648  d :     1.106235
      dxz     :     0.201988
      dyz     :     0.198042
      dx2y2   :     0.218565
      dxy     :     0.274991
      f0      :     0.083002  f :     0.515681
      f+1     :     0.067158
      f-1     :     0.040989
      f+2     :     0.079410
      f-2     :     0.060812
      f+3     :     0.110882
      f-3     :     0.073427
  1 H s       :     0.668139  s :     0.668139
      pz      :     0.034920  p :     0.135978
      px      :     0.046344
      py      :     0.054714
      dz2     :     0.002508  d :     0.025134
      dxz     :     0.002524
      dyz     :     0.005800
      dx2y2   :     0.006734
      dxy     :     0.007567
  2 H s       :     0.661933  s :     0.661933
      pz      :     0.061450  p :     0.143496
      px      :     0.029646
      py      :     0.052399
      dz2     :     0.008850  d :     0.028536
      dxz     :     0.004001
      dyz     :     0.008648
      dx2y2   :     0.003302
      dxy     :     0.003736
  3 C s       :     2.561492  s :     2.561492
      pz      :     0.870369  p :     2.591660
      px      :     0.839515
      py      :     0.881776
      dz2     :     0.199209  d :     0.908654
      dxz     :     0.081099
      dyz     :     0.252635
      dx2y2   :     0.221927
      dxy     :     0.153784
      f0      :     0.080094  f :     0.390346
      f+1     :     0.033625
      f-1     :     0.043743
      f+2     :     0.053696
      f-2     :     0.060861
      f+3     :     0.042154
      f-3     :     0.076172
  4 H s       :     0.643600  s :     0.643600
      pz      :     0.065635  p :     0.155751
      px      :     0.041887
      py      :     0.048230
      dz2     :     0.010358  d :     0.030896
      dxz     :     0.006859
      dyz     :     0.008824
      dx2y2   :     0.002402
      dxy     :     0.002454
  5 H s       :     0.639627  s :     0.639627
      pz      :     0.034718  p :     0.139758
      px      :     0.068368
      py      :     0.036672
      dz2     :     0.002483  d :     0.025909
      dxz     :     0.007196
      dyz     :     0.000918
      dx2y2   :     0.007246
      dxy     :     0.008066
  6 C s       :     2.557419  s :     2.557419
      pz      :     0.862009  p :     2.594477
      px      :     0.858921
      py      :     0.873548
      dz2     :     0.191905  d :     0.881736
      dxz     :     0.098347
      dyz     :     0.225235
      dx2y2   :     0.221212
      dxy     :     0.145038
      f0      :     0.073023  f :     0.365029
      f+1     :     0.026400
      f-1     :     0.046593
      f+2     :     0.053610
      f-2     :     0.052289
      f+3     :     0.039735
      f-3     :     0.073380
  7 H s       :     0.646303  s :     0.646303
      pz      :     0.041530  p :     0.153103
      px      :     0.070456
      py      :     0.041117
      dz2     :     0.003481  d :     0.029918
      dxz     :     0.008260
      dyz     :     0.001348
      dx2y2   :     0.007841
      dxy     :     0.008989
  8 H s       :     0.650342  s :     0.650342
      pz      :     0.067782  p :     0.159761
      px      :     0.043375
      py      :     0.048604
      dz2     :     0.010533  d :     0.032002
      dxz     :     0.007932
      dyz     :     0.009375
      dx2y2   :     0.002036
      dxy     :     0.002126
  9 C s       :     2.582347  s :     2.582347
      pz      :     0.888810  p :     2.527389
      px      :     0.904878
      py      :     0.733701
      dz2     :     0.208113  d :     1.034615
      dxz     :     0.098143
      dyz     :     0.247374
      dx2y2   :     0.271509
      dxy     :     0.209475
      f0      :     0.082150  f :     0.484925
      f+1     :     0.033882
      f-1     :     0.052615
      f+2     :     0.092698
      f-2     :     0.039321
      f+3     :     0.102916
      f-3     :     0.081344
 10 H s       :     0.666235  s :     0.666235
      pz      :     0.043369  p :     0.171407
      px      :     0.091475
      py      :     0.036563
      dz2     :     0.003042  d :     0.031507
      dxz     :     0.010359
      dyz     :     0.000192
      dx2y2   :     0.009575
      dxy     :     0.008340
 11 H s       :     0.670535  s :     0.670535
      pz      :     0.061798  p :     0.133803
      px      :     0.040525
      py      :     0.031480
      dz2     :     0.008803  d :     0.024259
      dxz     :     0.006400
      dyz     :     0.005304
      dx2y2   :     0.002471
      dxy     :     0.001280
 12 O s       :     3.140075  s :     3.140075
      pz      :     1.356666  p :     4.224447
      px      :     1.546945
      py      :     1.320836
      dz2     :     0.042234  d :     0.320645
      dxz     :     0.004549
      dyz     :     0.120030
      dx2y2   :     0.071111
      dxy     :     0.082720
      f0      :     0.011289  f :     0.072904
      f+1     :     0.002426
      f-1     :     0.012547
      f+2     :     0.013188
      f-2     :     0.002197
      f+3     :     0.016229
      f-3     :     0.015028
 13 H s       :     0.575859  s :     0.575859
      pz      :     0.151327  p :     0.323659
      px      :     0.093660
      py      :     0.078672
      dz2     :     0.031180  d :     0.089278
      dxz     :     0.024414
      dyz     :     0.022556
      dx2y2   :     0.005455
      dxy     :     0.005673
 14 O s       :     3.086396  s :     3.086396
      pz      :     1.383940  p :     4.144779
      px      :     1.400216
      py      :     1.360623
      dz2     :     0.034353  d :     0.351689
      dxz     :     0.083261
      dyz     :     0.056850
      dx2y2   :     0.087162
      dxy     :     0.090063
      f0      :     0.009537  f :     0.088162
      f+1     :     0.010647
      f-1     :     0.005451
      f+2     :     0.012136
      f-2     :     0.012295
      f+3     :     0.019334
      f-3     :     0.018763
 15 H s       :     0.550900  s :     0.550900
      pz      :     0.131043  p :     0.317951
      px      :     0.071131
      py      :     0.115776
      dz2     :     0.025214  d :     0.089410
      dxz     :     0.013591
      dyz     :     0.024556
      dx2y2   :     0.012884
      dxy     :     0.013164
 16 O s       :     3.187169  s :     3.187169
      pz      :     1.445044  p :     4.472338
      px      :     1.389578
      py      :     1.637715
      dz2     :     0.031690  d :     0.090151
      dxz     :     0.018682
      dyz     :     0.010780
      dx2y2   :     0.021765
      dxy     :     0.007233
      f0      :     0.004193  f :     0.017353
      f+1     :     0.004638
      f-1     :     0.002184
      f+2     :     0.000711
      f-2     :     0.000891
      f+3     :     0.003436
      f-3     :     0.001300
 17 H s       :     0.605372  s :     0.605372
      pz      :     0.251446  p :     0.471697
      px      :     0.095628
      py      :     0.124623
      dz2     :     0.035039  d :     0.098877
      dxz     :     0.024165
      dyz     :     0.031747
      dx2y2   :     0.004339
      dxy     :     0.003587
 18 H s       :     0.624647  s :     0.624647
      pz      :     0.095015  p :     0.405016
      px      :     0.194631
      py      :     0.115370
      dz2     :     0.010557  d :     0.099737
      dxz     :     0.028099
      dyz     :     0.001100
      dx2y2   :     0.025624
      dxy     :     0.034358
 19 O s       :     3.168782  s :     3.168782
      pz      :     1.331619  p :     4.388067
      px      :     1.499451
      py      :     1.556996
      dz2     :     0.027602  d :     0.132744
      dxz     :     0.032041
      dyz     :     0.037125
      dx2y2   :     0.016479
      dxy     :     0.019497
      f0      :     0.004446  f :     0.024528
      f+1     :     0.005397
      f-1     :     0.002590
      f+2     :     0.004566
      f-2     :     0.003703
      f+3     :     0.001077
      f-3     :     0.002749
 20 H s       :     0.603070  s :     0.603070
      pz      :     0.124711  p :     0.467992
      px      :     0.215172
      py      :     0.128109
      dz2     :     0.018658  d :     0.100777
      dxz     :     0.021442
      dyz     :     0.010503
      dx2y2   :     0.026099
      dxy     :     0.024075
 21 H s       :     0.607758  s :     0.607758
      pz      :     0.187602  p :     0.416079
      px      :     0.112843
      py      :     0.115634
      dz2     :     0.029799  d :     0.099575
      dxz     :     0.031272
      dyz     :     0.028604
      dx2y2   :     0.004654
      dxy     :     0.005246
 22 O s       :     3.186327  s :     3.186327
      pz      :     1.411070  p :     4.446498
      px      :     1.416555
      py      :     1.618873
      dz2     :     0.046068  d :     0.113022
      dxz     :     0.013919
      dyz     :     0.005698
      dx2y2   :     0.024010
      dxy     :     0.023327
      f0      :     0.007453  f :     0.019429
      f+1     :     0.004070
      f-1     :     0.001088
      f+2     :     0.000676
      f-2     :     0.000756
      f+3     :     0.002577
      f-3     :     0.002809
 23 H s       :     0.615754  s :     0.615754
      pz      :     0.229608  p :     0.445138
      px      :     0.095397
      py      :     0.120133
      dz2     :     0.035493  d :     0.104139
      dxz     :     0.029772
      dyz     :     0.037268
      dx2y2   :     0.000771
      dxy     :     0.000834
 24 H s       :     0.605149  s :     0.605149
      pz      :     0.080385  p :     0.409241
      px      :     0.210805
      py      :     0.118050
      dz2     :     0.010335  d :     0.094309
      dxz     :     0.024139
      dyz     :     0.002318
      dx2y2   :     0.026686
      dxy     :     0.030831
 25 O s       :     3.193273  s :     3.193273
      pz      :     1.510280  p :     4.475715
      px      :     1.411039
      py      :     1.554396
      dz2     :     0.027357  d :     0.097958
      dxz     :     0.020278
      dyz     :     0.011687
      dx2y2   :     0.008762
      dxy     :     0.029875
      f0      :     0.001524  f :     0.016361
      f+1     :     0.003648
      f-1     :     0.002473
      f+2     :     0.000509
      f-2     :     0.003720
      f+3     :     0.001198
      f-3     :     0.003289
 26 H s       :     0.597754  s :     0.597754
      pz      :     0.181036  p :     0.376923
      px      :     0.096557
      py      :     0.099329
      dz2     :     0.027582  d :     0.088988
      dxz     :     0.020794
      dyz     :     0.019656
      dx2y2   :     0.008955
      dxy     :     0.012002
 27 H s       :     0.635715  s :     0.635715
      pz      :     0.106952  p :     0.432041
      px      :     0.171010
      py      :     0.154079
      dz2     :     0.011945  d :     0.104590
      dxz     :     0.021933
      dyz     :     0.011759
      dx2y2   :     0.031419
      dxy     :     0.027534
 28 O s       :     3.220682  s :     3.220682
      pz      :     1.442873  p :     4.442886
      px      :     1.432791
      py      :     1.567222
      dz2     :     0.023535  d :     0.093544
      dxz     :     0.007016
      dyz     :     0.025935
      dx2y2   :     0.026384
      dxy     :     0.010674
      f0      :     0.001908  f :     0.019127
      f+1     :     0.004211
      f-1     :     0.004570
      f+2     :     0.002238
      f-2     :     0.000979
      f+3     :     0.002528
      f-3     :     0.002694
 29 H s       :     0.597046  s :     0.597046
      pz      :     0.178715  p :     0.397490
      px      :     0.092725
      py      :     0.126050
      dz2     :     0.030948  d :     0.093263
      dxz     :     0.023506
      dyz     :     0.025073
      dx2y2   :     0.006216
      dxy     :     0.007521
 30 H s       :     0.627699  s :     0.627699
      pz      :     0.095502  p :     0.382862
      px      :     0.175059
      py      :     0.112301
      dz2     :     0.010092  d :     0.100240
      dxz     :     0.026899
      dyz     :     0.003591
      dx2y2   :     0.029755
      dxy     :     0.029903
 31 O s       :     3.174059  s :     3.174059
      pz      :     1.432852  p :     4.440920
      px      :     1.395653
      py      :     1.612415
      dz2     :     0.033435  d :     0.116104
      dxz     :     0.012504
      dyz     :     0.021461
      dx2y2   :     0.035149
      dxy     :     0.013556
      f0      :     0.003184  f :     0.018535
      f+1     :     0.003049
      f-1     :     0.003954
      f+2     :     0.001952
      f-2     :     0.000970
      f+3     :     0.004157
      f-3     :     0.001268
 32 H s       :     0.606786  s :     0.606786
      pz      :     0.217569  p :     0.438098
      px      :     0.081466
      py      :     0.139063
      dz2     :     0.033917  d :     0.097815
      dxz     :     0.022906
      dyz     :     0.029432
      dx2y2   :     0.006489
      dxy     :     0.005072
 33 H s       :     0.621119  s :     0.621119
      pz      :     0.093691  p :     0.417546
      px      :     0.206672
      py      :     0.117184
      dz2     :     0.011256  d :     0.104154
      dxz     :     0.030161
      dyz     :     0.001534
      dx2y2   :     0.025488
      dxy     :     0.035715
 34 O s       :     3.178999  s :     3.178999
      pz      :     1.387190  p :     4.439702
      px      :     1.619859
      py      :     1.432653
      dz2     :     0.034665  d :     0.090522
      dxz     :     0.005731
      dyz     :     0.011470
      dx2y2   :     0.027125
      dxy     :     0.011531
      f0      :     0.006888  f :     0.019588
      f+1     :     0.001200
      f-1     :     0.004114
      f+2     :     0.001104
      f-2     :     0.000305
      f+3     :     0.003899
      f-3     :     0.002079
 35 H s       :     0.600950  s :     0.600950
      pz      :     0.165641  p :     0.359815
      px      :     0.106962
      py      :     0.087213
      dz2     :     0.032833  d :     0.095959
      dxz     :     0.031783
      dyz     :     0.029145
      dx2y2   :     0.000919
      dxy     :     0.001279
 36 H s       :     0.630174  s :     0.630174
      pz      :     0.107105  p :     0.447717
      px      :     0.133885
      py      :     0.206727
      dz2     :     0.012346  d :     0.112781
      dxz     :     0.004439
      dyz     :     0.028685
      dx2y2   :     0.032292
      dxy     :     0.035020
 37 O s       :     3.149818  s :     3.149818
      pz      :     1.557641  p :     4.411241
      px      :     1.577395
      py      :     1.276204
      dz2     :     0.008657  d :     0.096734
      dxz     :     0.016872
      dyz     :     0.025814
      dx2y2   :     0.020092
      dxy     :     0.025299
      f0      :     0.002035  f :     0.016142
      f+1     :     0.000792
      f-1     :     0.000728
      f+2     :     0.004349
      f-2     :     0.003916
      f+3     :     0.003581
      f-3     :     0.000741
 38 H s       :     0.626648  s :     0.626648
      pz      :     0.138539  p :     0.387546
      px      :     0.117703
      py      :     0.131304
      dz2     :     0.020545  d :     0.104769
      dxz     :     0.010132
      dyz     :     0.028456
      dx2y2   :     0.018694
      dxy     :     0.026943
 39 H s       :     0.628666  s :     0.628666
      pz      :     0.124522  p :     0.394556
      px      :     0.135404
      py      :     0.134630
      dz2     :     0.013377  d :     0.107769
      dxz     :     0.009483
      dyz     :     0.029166
      dx2y2   :     0.027257
      dxy     :     0.028486
 40 O s       :     3.207009  s :     3.207009
      pz      :     1.540124  p :     4.469181
      px      :     1.352337
      py      :     1.576720
      dz2     :     0.014232  d :     0.082540
      dxz     :     0.023328
      dyz     :     0.002670
      dx2y2   :     0.009222
      dxy     :     0.033087
      f0      :     0.001177  f :     0.018851
      f+1     :     0.004930
      f-1     :     0.001554
      f+2     :     0.001871
      f-2     :     0.004174
      f+3     :     0.001268
      f-3     :     0.003877
 41 H s       :     0.623728  s :     0.623728
      pz      :     0.116727  p :     0.423162
      px      :     0.156881
      py      :     0.149553
      dz2     :     0.009351  d :     0.104773
      dxz     :     0.025016
      dyz     :     0.011904
      dx2y2   :     0.032212
      dxy     :     0.026289
 42 H s       :     0.602315  s :     0.602315
      pz      :     0.150066  p :     0.361711
      px      :     0.103717
      py      :     0.107929
      dz2     :     0.028606  d :     0.094405
      dxz     :     0.021529
      dyz     :     0.017885
      dx2y2   :     0.011325
      dxy     :     0.015061
 43 O s       :     3.195992  s :     3.195992
      pz      :     1.457579  p :     4.468412
      px      :     1.456472
      py      :     1.554362
      dz2     :     0.022229  d :     0.089038
      dxz     :     0.024337
      dyz     :     0.004417
      dx2y2   :     0.008946
      dxy     :     0.029109
      f0      :     0.001910  f :     0.018481
      f+1     :     0.004627
      f-1     :     0.003050
      f+2     :     0.000946
      f-2     :     0.002670
      f+3     :     0.003144
      f-3     :     0.002134
 44 H s       :     0.617592  s :     0.617592
      pz      :     0.169258  p :     0.394173
      px      :     0.118310
      py      :     0.106605
      dz2     :     0.034437  d :     0.097370
      dxz     :     0.022844
      dyz     :     0.023858
      dx2y2   :     0.007026
      dxy     :     0.009205
 45 H s       :     0.618848  s :     0.618848
      pz      :     0.093139  p :     0.382365
      px      :     0.134580
      py      :     0.154645
      dz2     :     0.009743  d :     0.100825
      dxz     :     0.015122
      dyz     :     0.015472
      dx2y2   :     0.034937
      dxy     :     0.025550
 46 O s       :     3.173008  s :     3.173008
      pz      :     1.339353  p :     4.467669
      px      :     1.485518
      py      :     1.642798
      dz2     :     0.031103  d :     0.082403
      dxz     :     0.024930
      dyz     :     0.004133
      dx2y2   :     0.008761
      dxy     :     0.013475
      f0      :     0.004501  f :     0.017326
      f+1     :     0.004364
      f-1     :     0.000936
      f+2     :     0.003617
      f-2     :     0.000786
      f+3     :     0.001980
      f-3     :     0.001141
 47 H s       :     0.618803  s :     0.618803
      pz      :     0.093148  p :     0.403752
      px      :     0.185686
      py      :     0.124918
      dz2     :     0.018718  d :     0.103258
      dxz     :     0.023821
      dyz     :     0.007849
      dx2y2   :     0.024267
      dxy     :     0.028603
 48 H s       :     0.623287  s :     0.623287
      pz      :     0.164195  p :     0.411801
      px      :     0.119297
      py      :     0.128309
      dz2     :     0.032248  d :     0.112395
      dxz     :     0.035109
      dyz     :     0.036919
      dx2y2   :     0.003485
      dxy     :     0.004634
 49 O s       :     3.186921  s :     3.186921
      pz      :     1.499334  p :     4.497685
      px      :     1.579076
      py      :     1.419274
      dz2     :     0.010898  d :     0.069011
      dxz     :     0.013451
      dyz     :     0.014319
      dx2y2   :     0.012638
      dxy     :     0.017706
      f0      :     0.000700  f :     0.016499
      f+1     :     0.003160
      f-1     :     0.002587
      f+2     :     0.000862
      f-2     :     0.003973
      f+3     :     0.004075
      f-3     :     0.001143
 50 H s       :     0.642319  s :     0.642319
      pz      :     0.111972  p :     0.430930
      px      :     0.142792
      py      :     0.176166
      dz2     :     0.012720  d :     0.112423
      dxz     :     0.009123
      dyz     :     0.027437
      dx2y2   :     0.031601
      dxy     :     0.031542
 51 H s       :     0.609897  s :     0.609897
      pz      :     0.140580  p :     0.360882
      px      :     0.130101
      py      :     0.090201
      dz2     :     0.028746  d :     0.095715
      dxz     :     0.023174
      dyz     :     0.017075
      dx2y2   :     0.013740
      dxy     :     0.012981
 52 O s       :     3.160970  s :     3.160970
      pz      :     1.471443  p :     4.448629
      px      :     1.459342
      py      :     1.517843
      dz2     :     0.001290  d :     0.071510
      dxz     :     0.017386
      dyz     :     0.023641
      dx2y2   :     0.002786
      dxy     :     0.026407
      f0      :     0.002563  f :     0.017676
      f+1     :     0.000796
      f-1     :     0.000885
      f+2     :     0.001482
      f-2     :     0.006880
      f+3     :     0.003706
      f-3     :     0.001364
 53 H s       :     0.612444  s :     0.612444
      pz      :     0.137397  p :     0.471100
      px      :     0.140597
      py      :     0.193105
      dz2     :     0.021961  d :     0.104798
      dxz     :     0.014662
      dyz     :     0.021685
      dx2y2   :     0.024463
      dxy     :     0.022026
 54 H s       :     0.648508  s :     0.648508
      pz      :     0.139824  p :     0.448008
      px      :     0.142503
      py      :     0.165682
      dz2     :     0.027161  d :     0.118151
      dxz     :     0.018140
      dyz     :     0.022821
      dx2y2   :     0.026804
      dxy     :     0.023225
 55 O s       :     3.173114  s :     3.173114
      pz      :     1.294811  p :     4.365677
      px      :     1.481825
      py      :     1.589042
      dz2     :     0.019343  d :     0.116157
      dxz     :     0.049094
      dyz     :     0.019250
      dx2y2   :     0.010031
      dxy     :     0.018439
      f0      :     0.001977  f :     0.022525
      f+1     :     0.007973
      f-1     :     0.000772
      f+2     :     0.005925
      f-2     :     0.003257
      f+3     :     0.001406
      f-3     :     0.001215
 56 H s       :     0.602278  s :     0.602278
      pz      :     0.169010  p :     0.409817
      px      :     0.136002
      py      :     0.104805
      dz2     :     0.025016  d :     0.096174
      dxz     :     0.028261
      dyz     :     0.022916
      dx2y2   :     0.009216
      dxy     :     0.010765
 57 H s       :     0.620096  s :     0.620096
      pz      :     0.116981  p :     0.386610
      px      :     0.150856
      py      :     0.118773
      dz2     :     0.025651  d :     0.105764
      dxz     :     0.026021
      dyz     :     0.019892
      dx2y2   :     0.016375
      dxy     :     0.017825
 58 O s       :     3.183395  s :     3.183395
      pz      :     1.459693  p :     4.396051
      px      :     1.559830
      py      :     1.376528
      dz2     :     0.023333  d :     0.093463
      dxz     :     0.009558
      dyz     :     0.030101
      dx2y2   :     0.010005
      dxy     :     0.020467
      f0      :     0.000954  f :     0.019907
      f+1     :     0.002409
      f-1     :     0.006722
      f+2     :     0.001835
      f-2     :     0.002843
      f+3     :     0.003531
      f-3     :     0.001611
 59 H s       :     0.629871  s :     0.629871
      pz      :     0.101979  p :     0.395872
      px      :     0.152357
      py      :     0.141536
      dz2     :     0.008667  d :     0.107512
      dxz     :     0.012670
      dyz     :     0.022482
      dx2y2   :     0.036328
      dxy     :     0.027365
 60 H s       :     0.618554  s :     0.618554
      pz      :     0.148101  p :     0.351183
      px      :     0.103553
      py      :     0.099529
      dz2     :     0.029828  d :     0.092401
      dxz     :     0.019808
      dyz     :     0.021322
      dx2y2   :     0.009082
      dxy     :     0.012361
 61 O s       :     3.226323  s :     3.226323
      pz      :     1.618775  p :     4.513992
      px      :     1.602086
      py      :     1.293131
      dz2     :     0.012265  d :     0.091682
      dxz     :     0.005678
      dyz     :     0.027540
      dx2y2   :     0.024695
      dxy     :     0.021505
      f0      :     0.002209  f :     0.016704
      f+1     :     0.000831
      f-1     :     0.000577
      f+2     :     0.003775
      f-2     :     0.004365
      f+3     :     0.003169
      f-3     :     0.001778
 62 H s       :     0.605338  s :     0.605338
      pz      :     0.122478  p :     0.435856
      px      :     0.106441
      py      :     0.206937
      dz2     :     0.012367  d :     0.090903
      dxz     :     0.004949
      dyz     :     0.027564
      dx2y2   :     0.019734
      dxy     :     0.026288
 63 H s       :     0.597011  s :     0.597011
      pz      :     0.138131  p :     0.418257
      px      :     0.125135
      py      :     0.154992
      dz2     :     0.015295  d :     0.085585
      dxz     :     0.011410
      dyz     :     0.020957
      dx2y2   :     0.018220
      dxy     :     0.019703
 64 O s       :     3.229127  s :     3.229127
      pz      :     1.448616  p :     4.467242
      px      :     1.470512
      py      :     1.548114
      dz2     :     0.029619  d :     0.076077
      dxz     :     0.005378
      dyz     :     0.019662
      dx2y2   :     0.004963
      dxy     :     0.016456
      f0      :     0.004107  f :     0.018415
      f+1     :     0.003655
      f-1     :     0.004921
      f+2     :     0.000879
      f-2     :     0.000731
      f+3     :     0.000707
      f-3     :     0.003415
 65 H s       :     0.631226  s :     0.631226
      pz      :     0.176697  p :     0.380764
      px      :     0.095766
      py      :     0.108302
      dz2     :     0.035819  d :     0.099725
      dxz     :     0.025157
      dyz     :     0.028246
      dx2y2   :     0.005739
      dxy     :     0.004764
 66 H s       :     0.607695  s :     0.607695
      pz      :     0.078296  p :     0.330323
      px      :     0.140351
      py      :     0.111676
      dz2     :     0.007276  d :     0.084008
      dxz     :     0.017236
      dyz     :     0.008304
      dx2y2   :     0.028083
      dxy     :     0.023110
 67 O s       :     3.203889  s :     3.203889
      pz      :     1.431284  p :     4.445891
      px      :     1.560580
      py      :     1.454027
      dz2     :     0.006301  d :     0.093060
      dxz     :     0.025362
      dyz     :     0.028044
      dx2y2   :     0.016386
      dxy     :     0.016966
      f0      :     0.003073  f :     0.021018
      f+1     :     0.002470
      f-1     :     0.001203
      f+2     :     0.005962
      f-2     :     0.003286
      f+3     :     0.002167
      f-3     :     0.002858
 68 H s       :     0.622138  s :     0.622138
      pz      :     0.132113  p :     0.368363
      px      :     0.135142
      py      :     0.101108
      dz2     :     0.026903  d :     0.096894
      dxz     :     0.022848
      dyz     :     0.019887
      dx2y2   :     0.013648
      dxy     :     0.013607
 69 H s       :     0.620762  s :     0.620762
      pz      :     0.102929  p :     0.376008
      px      :     0.100217
      py      :     0.172862
      dz2     :     0.018257  d :     0.095680
      dxz     :     0.008114
      dyz     :     0.024200
      dx2y2   :     0.022199
      dxy     :     0.022910
 70 O s       :     3.258018  s :     3.258018
      pz      :     1.557191  p :     4.594022
      px      :     1.545984
      py      :     1.490846
      dz2     :     0.007000  d :     0.064870
      dxz     :     0.012223
      dyz     :     0.023481
      dx2y2   :     0.002775
      dxy     :     0.019392
      f0      :     0.002014  f :     0.014974
      f+1     :     0.001555
      f-1     :     0.003313
      f+2     :     0.000827
      f-2     :     0.004041
      f+3     :     0.001418
      f-3     :     0.001806
 71 H s       :     0.603954  s :     0.603954
      pz      :     0.138928  p :     0.329332
      px      :     0.088075
      py      :     0.102330
      dz2     :     0.021517  d :     0.081971
      dxz     :     0.016263
      dyz     :     0.021735
      dx2y2   :     0.012402
      dxy     :     0.010054
 72 H s       :     0.612350  s :     0.612350
      pz      :     0.110242  p :     0.397626
      px      :     0.141512
      py      :     0.145871
      dz2     :     0.009742  d :     0.090332
      dxz     :     0.016547
      dyz     :     0.016264
      dx2y2   :     0.027949
      dxy     :     0.019830
 73 O s       :     3.207715  s :     3.207715
      pz      :     1.587985  p :     4.510825
      px      :     1.541625
      py      :     1.381216
      dz2     :     0.004267  d :     0.067103
      dxz     :     0.011322
      dyz     :     0.013446
      dx2y2   :     0.006418
      dxy     :     0.031649
      f0      :     0.001766  f :     0.016898
      f+1     :     0.000678
      f-1     :     0.001627
      f+2     :     0.000379
      f-2     :     0.004590
      f+3     :     0.003802
      f-3     :     0.004055
 74 H s       :     0.617603  s :     0.617603
      pz      :     0.113696  p :     0.410326
      px      :     0.169742
      py      :     0.126888
      dz2     :     0.012211  d :     0.098976
      dxz     :     0.017172
      dyz     :     0.016249
      dx2y2   :     0.028493
      dxy     :     0.024851
 75 H s       :     0.621467  s :     0.621467
      pz      :     0.126687  p :     0.380248
      px      :     0.133920
      py      :     0.119641
      dz2     :     0.020384  d :     0.099980
      dxz     :     0.016492
      dyz     :     0.018581
      dx2y2   :     0.021442
      dxy     :     0.023080
 76 O s       :     3.192865  s :     3.192865
      pz      :     1.376009  p :     4.431880
      px      :     1.498931
      py      :     1.556940
      dz2     :     0.029342  d :     0.102091
      dxz     :     0.016461
      dyz     :     0.014936
      dx2y2   :     0.028012
      dxy     :     0.013340
      f0      :     0.003950  f :     0.019690
      f+1     :     0.003052
      f-1     :     0.003566
      f+2     :     0.002686
      f-2     :     0.001138
      f+3     :     0.002024
      f-3     :     0.003273
 77 H s       :     0.624095  s :     0.624095
      pz      :     0.171232  p :     0.388596
      px      :     0.102479
      py      :     0.114884
      dz2     :     0.033438  d :     0.100757
      dxz     :     0.028421
      dyz     :     0.030128
      dx2y2   :     0.004004
      dxy     :     0.004766
 78 H s       :     0.599829  s :     0.599829
      pz      :     0.086925  p :     0.384503
      px      :     0.191684
      py      :     0.105894
      dz2     :     0.014939  d :     0.094134
      dxz     :     0.021576
      dyz     :     0.006621
      dx2y2   :     0.025272
      dxy     :     0.025726
 79 O s       :     3.170463  s :     3.170463
      pz      :     1.508174  p :     4.449080
      px      :     1.650612
      py      :     1.290294
      dz2     :     0.015489  d :     0.069075
      dxz     :     0.003907
      dyz     :     0.021361
      dx2y2   :     0.021325
      dxy     :     0.006993
      f0      :     0.002005  f :     0.016568
      f+1     :     0.000930
      f-1     :     0.005803
      f+2     :     0.002046
      f-2     :     0.001549
      f+3     :     0.001652
      f-3     :     0.002583
 80 H s       :     0.619349  s :     0.619349
      pz      :     0.098942  p :     0.372833
      px      :     0.113067
      py      :     0.160824
      dz2     :     0.007937  d :     0.094504
      dxz     :     0.001745
      dyz     :     0.030349
      dx2y2   :     0.022505
      dxy     :     0.031968
 81 H s       :     0.644901  s :     0.644901
      pz      :     0.181930  p :     0.427749
      px      :     0.139444
      py      :     0.106375
      dz2     :     0.037482  d :     0.115995
      dxz     :     0.029240
      dyz     :     0.023852
      dx2y2   :     0.011892
      dxy     :     0.013529
 82 O s       :     3.214921  s :     3.214921
      pz      :     1.566166  p :     4.476738
      px      :     1.388250
      py      :     1.522322
      dz2     :     0.010178  d :     0.076922
      dxz     :     0.018852
      dyz     :     0.015742
      dx2y2   :     0.016294
      dxy     :     0.015855
      f0      :     0.002509  f :     0.017557
      f+1     :     0.001330
      f-1     :     0.001275
      f+2     :     0.002406
      f-2     :     0.003122
      f+3     :     0.003744
      f-3     :     0.003171
 83 H s       :     0.602627  s :     0.602627
      pz      :     0.101291  p :     0.326197
      px      :     0.135639
      py      :     0.089268
      dz2     :     0.014567  d :     0.084531
      dxz     :     0.022251
      dyz     :     0.007432
      dx2y2   :     0.018576
      dxy     :     0.021706
 84 H s       :     0.628666  s :     0.628666
      pz      :     0.119010  p :     0.388880
      px      :     0.098358
      py      :     0.171512
      dz2     :     0.017547  d :     0.104472
      dxz     :     0.009633
      dyz     :     0.026298
      dx2y2   :     0.027766
      dxy     :     0.023228
 85 O s       :     3.158882  s :     3.158882
      pz      :     1.302084  p :     4.450857
      px      :     1.599695
      py      :     1.549078
      dz2     :     0.016448  d :     0.072904
      dxz     :     0.019527
      dyz     :     0.025449
      dx2y2   :     0.007131
      dxy     :     0.004350
      f0      :     0.001737  f :     0.016686
      f+1     :     0.004313
      f-1     :     0.003087
      f+2     :     0.002201
      f-2     :     0.004074
      f+3     :     0.000709
      f-3     :     0.000565
 86 H s       :     0.642833  s :     0.642833
      pz      :     0.128753  p :     0.457030
      px      :     0.140891
      py      :     0.187386
      dz2     :     0.028375  d :     0.114015
      dxz     :     0.020831
      dyz     :     0.023694
      dx2y2   :     0.021058
      dxy     :     0.020057
 87 H s       :     0.633405  s :     0.633405
      pz      :     0.161156  p :     0.426774
      px      :     0.146909
      py      :     0.118710
      dz2     :     0.029041  d :     0.104690
      dxz     :     0.028756
      dyz     :     0.029296
      dx2y2   :     0.009653
      dxy     :     0.007943
 88 O s       :     3.159154  s :     3.159154
      pz      :     1.516228  p :     4.435473
      px      :     1.591780
      py      :     1.327466
      dz2     :     0.013159  d :     0.113576
      dxz     :     0.020714
      dyz     :     0.035269
      dx2y2   :     0.024528
      dxy     :     0.019906
      f0      :     0.001680  f :     0.019522
      f+1     :     0.001237
      f-1     :     0.004814
      f+2     :     0.004508
      f-2     :     0.002264
      f+3     :     0.003375
      f-3     :     0.001644
 89 H s       :     0.595680  s :     0.595680
      pz      :     0.099772  p :     0.452379
      px      :     0.129419
      py      :     0.223189
      dz2     :     0.008662  d :     0.096509
      dxz     :     0.006464
      dyz     :     0.026928
      dx2y2   :     0.026856
      dxy     :     0.027599
 90 H s       :     0.625195  s :     0.625195
      pz      :     0.180321  p :     0.429600
      px      :     0.111833
      py      :     0.137447
      dz2     :     0.027984  d :     0.101856
      dxz     :     0.018418
      dyz     :     0.024994
      dx2y2   :     0.012855
      dxy     :     0.017606
 91 O s       :     3.171774  s :     3.171774
      pz      :     1.548262  p :     4.371409
      px      :     1.490514
      py      :     1.332633
      dz2     :     0.039005  d :     0.116610
      dxz     :     0.014228
      dyz     :     0.012755
      dx2y2   :     0.017661
      dxy     :     0.032961
      f0      :     0.002847  f :     0.020898
      f+1     :     0.003407
      f-1     :     0.002022
      f+2     :     0.001262
      f-2     :     0.001656
      f+3     :     0.004158
      f-3     :     0.005547
 92 H s       :     0.618809  s :     0.618809
      pz      :     0.123904  p :     0.440020
      px      :     0.124640
      py      :     0.191476
      dz2     :     0.014708  d :     0.108467
      dxz     :     0.007724
      dyz     :     0.031659
      dx2y2   :     0.022787
      dxy     :     0.031589
 93 H s       :     0.600675  s :     0.600675
      pz      :     0.097299  p :     0.348075
      px      :     0.153444
      py      :     0.097332
      dz2     :     0.008090  d :     0.093042
      dxz     :     0.019583
      dyz     :     0.012224
      dx2y2   :     0.029994
      dxy     :     0.023150
 94 O s       :     3.162510  s :     3.162510
      pz      :     1.500204  p :     4.426605
      px      :     1.451294
      py      :     1.475107
      dz2     :     0.022468  d :     0.101799
      dxz     :     0.026964
      dyz     :     0.026142
      dx2y2   :     0.006203
      dxy     :     0.020021
      f0      :     0.004729  f :     0.020142
      f+1     :     0.002207
      f-1     :     0.002176
      f+2     :     0.002412
      f-2     :     0.005936
      f+3     :     0.001561
      f-3     :     0.001121
 95 H s       :     0.623861  s :     0.623861
      pz      :     0.135748  p :     0.362960
      px      :     0.128578
      py      :     0.098634
      dz2     :     0.020096  d :     0.095013
      dxz     :     0.023325
      dyz     :     0.014891
      dx2y2   :     0.020768
      dxy     :     0.015934
 96 H s       :     0.627967  s :     0.627967
      pz      :     0.164063  p :     0.490989
      px      :     0.143920
      py      :     0.183007
      dz2     :     0.020403  d :     0.113497
      dxz     :     0.017657
      dyz     :     0.025186
      dx2y2   :     0.030219
      dxy     :     0.020032
 97 O s       :     3.228590  s :     3.228590
      pz      :     1.545858  p :     4.452864
      px      :     1.511306
      py      :     1.395700
      dz2     :     0.012516  d :     0.076532
      dxz     :     0.027767
      dyz     :     0.002998
      dx2y2   :     0.028240
      dxy     :     0.005011
      f0      :     0.000289  f :     0.018943
      f+1     :     0.003021
      f-1     :     0.003128
      f+2     :     0.004848
      f-2     :     0.000418
      f+3     :     0.001661
      f-3     :     0.005579
 98 H s       :     0.609614  s :     0.609614
      pz      :     0.148510  p :     0.397351
      px      :     0.158648
      py      :     0.090192
      dz2     :     0.026150  d :     0.096798
      dxz     :     0.024860
      dyz     :     0.012607
      dx2y2   :     0.017071
      dxy     :     0.016111
 99 H s       :     0.621213  s :     0.621213
      pz      :     0.105434  p :     0.380697
      px      :     0.101905
      py      :     0.173357
      dz2     :     0.008479  d :     0.099251
      dxz     :     0.000251
      dyz     :     0.032773
      dx2y2   :     0.025734
      dxy     :     0.032014
100 O s       :     3.178291  s :     3.178291
      pz      :     1.492853  p :     4.413790
      px      :     1.332362
      py      :     1.588576
      dz2     :     0.019073  d :     0.085727
      dxz     :     0.021288
      dyz     :     0.007128
      dx2y2   :     0.029478
      dxy     :     0.008761
      f0      :     0.002709  f :     0.019336
      f+1     :     0.005927
      f-1     :     0.001362
      f+2     :     0.002671
      f-2     :     0.001738
      f+3     :     0.001376
      f-3     :     0.003554
101 H s       :     0.621250  s :     0.621250
      pz      :     0.106297  p :     0.403635
      px      :     0.175677
      py      :     0.121661
      dz2     :     0.008503  d :     0.100793
      dxz     :     0.031218
      dyz     :     0.003289
      dx2y2   :     0.025227
      dxy     :     0.032556
102 H s       :     0.620835  s :     0.620835
      pz      :     0.169502  p :     0.382783
      px      :     0.096294
      py      :     0.116987
      dz2     :     0.034520  d :     0.103134
      dxz     :     0.022560
      dyz     :     0.025957
      dx2y2   :     0.009222
      dxy     :     0.010875
103 O s       :     3.227856  s :     3.227856
      pz      :     1.360350  p :     4.483108
      px      :     1.516125
      py      :     1.606633
      dz2     :     0.005330  d :     0.072386
      dxz     :     0.038423
      dyz     :     0.012314
      dx2y2   :     0.007386
      dxy     :     0.008933
      f0      :     0.002216  f :     0.018411
      f+1     :     0.004625
      f-1     :     0.000656
      f+2     :     0.004244
      f-2     :     0.004546
      f+3     :     0.001367
      f-3     :     0.000757
104 H s       :     0.629847  s :     0.629847
      pz      :     0.123349  p :     0.396505
      px      :     0.158334
      py      :     0.114822
      dz2     :     0.026058  d :     0.104133
      dxz     :     0.025941
      dyz     :     0.018646
      dx2y2   :     0.015911
      dxy     :     0.017577
105 H s       :     0.593752  s :     0.593752
      pz      :     0.104874  p :     0.342647
      px      :     0.121572
      py      :     0.116201
      dz2     :     0.020888  d :     0.089720
      dxz     :     0.020738
      dyz     :     0.017268
      dx2y2   :     0.015261
      dxy     :     0.015564
106 O s       :     3.209482  s :     3.209482
      pz      :     1.657553  p :     4.482555
      px      :     1.435122
      py      :     1.389881
      dz2     :     0.011269  d :     0.079593
      dxz     :     0.003230
      dyz     :     0.015710
      dx2y2   :     0.040553
      dxy     :     0.008830
      f0      :     0.001117  f :     0.016946
      f+1     :     0.001849
      f-1     :     0.002448
      f+2     :     0.001405
      f-2     :     0.000635
      f+3     :     0.004875
      f-3     :     0.004615
107 H s       :     0.636149  s :     0.636149
      pz      :     0.127851  p :     0.428186
      px      :     0.205220
      py      :     0.095116
      dz2     :     0.009124  d :     0.109741
      dxz     :     0.039928
      dyz     :     0.001118
      dx2y2   :     0.029524
      dxy     :     0.030047
108 H s       :     0.600665  s :     0.600665
      pz      :     0.094385  p :     0.315982
      px      :     0.066585
      py      :     0.155012
      dz2     :     0.008750  d :     0.080452
      dxz     :     0.001699
      dyz     :     0.025924
      dx2y2   :     0.024742
      dxy     :     0.019336
109 O s       :     3.193673  s :     3.193673
      pz      :     1.496945  p :     4.429418
      px      :     1.327179
      py      :     1.605294
      dz2     :     0.010925  d :     0.077917
      dxz     :     0.029849
      dyz     :     0.010190
      dx2y2   :     0.015069
      dxy     :     0.011884
      f0      :     0.002571  f :     0.018556
      f+1     :     0.004376
      f-1     :     0.002014
      f+2     :     0.003531
      f-2     :     0.002506
      f+3     :     0.002455
      f-3     :     0.001103
110 H s       :     0.623836  s :     0.623836
      pz      :     0.117282  p :     0.376460
      px      :     0.148927
      py      :     0.110251
      dz2     :     0.011507  d :     0.100987
      dxz     :     0.031909
      dyz     :     0.005433
      dx2y2   :     0.022377
      dxy     :     0.029761
111 H s       :     0.625912  s :     0.625912
      pz      :     0.173346  p :     0.406009
      px      :     0.105790
      py      :     0.126872
      dz2     :     0.030767  d :     0.099712
      dxz     :     0.020801
      dyz     :     0.023989
      dx2y2   :     0.013295
      dxy     :     0.010859
112 O s       :     3.205465  s :     3.205465
      pz      :     1.560933  p :     4.457353
      px      :     1.480569
      py      :     1.415852
      dz2     :     0.012179  d :     0.104182
      dxz     :     0.020589
      dyz     :     0.016635
      dx2y2   :     0.044246
      dxy     :     0.010534
      f0      :     0.001497  f :     0.019475
      f+1     :     0.001551
      f-1     :     0.002046
      f+2     :     0.005086
      f-2     :     0.000628
      f+3     :     0.003243
      f-3     :     0.005425
113 H s       :     0.620919  s :     0.620919
      pz      :     0.104972  p :     0.380779
      px      :     0.091823
      py      :     0.183984
      dz2     :     0.011412  d :     0.095485
      dxz     :     0.002114
      dyz     :     0.029203
      dx2y2   :     0.025753
      dxy     :     0.027003
114 H s       :     0.620288  s :     0.620288
      pz      :     0.128576  p :     0.403076
      px      :     0.181228
      py      :     0.093272
      dz2     :     0.021165  d :     0.101784
      dxz     :     0.028353
      dyz     :     0.008010
      dx2y2   :     0.022037
      dxy     :     0.022219
115 O s       :     3.209893  s :     3.209893
      pz      :     1.498926  p :     4.529780
      px      :     1.488112
      py      :     1.542742
      dz2     :     0.006370  d :     0.090039
      dxz     :     0.023803
      dyz     :     0.027117
      dx2y2   :     0.009953
      dxy     :     0.022795
      f0      :     0.001959  f :     0.018240
      f+1     :     0.001968
      f-1     :     0.001914
      f+2     :     0.001859
      f-2     :     0.005427
      f+3     :     0.003684
      f-3     :     0.001429
116 H s       :     0.592498  s :     0.592498
      pz      :     0.145973  p :     0.497601
      px      :     0.125707
      py      :     0.225921
      dz2     :     0.017294  d :     0.102454
      dxz     :     0.010644
      dyz     :     0.023627
      dx2y2   :     0.026472
      dxy     :     0.024418
117 H s       :     0.621785  s :     0.621785
      pz      :     0.136808  p :     0.375041
      px      :     0.121639
      py      :     0.116594
      dz2     :     0.026066  d :     0.096269
      dxz     :     0.019851
      dyz     :     0.019210
      dx2y2   :     0.014318
      dxy     :     0.016824
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 


                      *****************************
                      * 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      6.2476     6.0000    -0.2476     3.5895     3.5895     0.0000
  1 H      0.7406     1.0000     0.2594     0.8808     0.8808     0.0000
  2 H      0.8217     1.0000     0.1783     1.0012     1.0012     0.0000
  3 C      6.1558     6.0000    -0.1558     2.7747     2.7747    -0.0000
  4 H      0.7585     1.0000     0.2415     0.9122     0.9122    -0.0000
  5 H      0.8239     1.0000     0.1761     0.9541     0.9541    -0.0000
  6 C      6.3339     6.0000    -0.3339     3.4325     3.4325    -0.0000
  7 H      0.8914     1.0000     0.1086     1.0398     1.0398    -0.0000
  8 H      0.8091     1.0000     0.1909     0.9375     0.9375     0.0000
  9 C      6.4151     6.0000    -0.4151     3.8080     3.8080     0.0000
 10 H      0.7367     1.0000     0.2633     0.9432     0.9432     0.0000
 11 H      0.8196     1.0000     0.1804     0.9714     0.9714    -0.0000
 12 O      8.5284     8.0000    -0.5284     1.7587     1.7587     0.0000
 13 H      0.7720     1.0000     0.2280     0.9901     0.9901    -0.0000
 14 O      8.5435     8.0000    -0.5435     1.6898     1.6898    -0.0000
 15 H      0.7565     1.0000     0.2435     0.9922     0.9922    -0.0000
 16 O      8.5978     8.0000    -0.5978     2.0736     2.0736    -0.0000
 17 H      0.6847     1.0000     0.3153     0.9124     0.9124     0.0000
 18 H      0.7391     1.0000     0.2609     0.9744     0.9744    -0.0000
 19 O      8.4813     8.0000    -0.4813     2.0601     2.0601     0.0000
 20 H      0.7282     1.0000     0.2718     0.9375     0.9375     0.0000
 21 H      0.7837     1.0000     0.2163     0.9912     0.9912     0.0000
 22 O      8.5558     8.0000    -0.5558     2.0438     2.0438     0.0000
 23 H      0.7394     1.0000     0.2606     0.9776     0.9776     0.0000
 24 H      0.7136     1.0000     0.2864     0.9505     0.9505    -0.0000
 25 O      8.5809     8.0000    -0.5809     1.9799     1.9799    -0.0000
 26 H      0.6710     1.0000     0.3290     0.9372     0.9372     0.0000
 27 H      0.7577     1.0000     0.2423     0.9792     0.9792    -0.0000
 28 O      8.5840     8.0000    -0.5840     1.9573     1.9573     0.0000
 29 H      0.6705     1.0000     0.3295     0.9196     0.9196     0.0000
 30 H      0.7741     1.0000     0.2259     0.9742     0.9742     0.0000
 31 O      8.4750     8.0000    -0.4750     1.9571     1.9571     0.0000
 32 H      0.7288     1.0000     0.2712     0.9576     0.9576    -0.0000
 33 H      0.7792     1.0000     0.2208     0.9931     0.9931     0.0000
 34 O      8.4596     8.0000    -0.4596     1.9586     1.9586     0.0000
 35 H      0.7093     1.0000     0.2907     0.9620     0.9620     0.0000
 36 H      0.8313     1.0000     0.1687     1.0454     1.0454     0.0000
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559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0122 B(  0-C ,  2-H ) :   1.0374 B(  0-C ,  3-C ) :   0.4120 
B(  0-C ,  6-C ) :   0.2776 B(  0-C , 14-O ) :   0.6995 B(  3-C ,  4-H ) :   1.0053 
B(  3-C ,  5-H ) :   1.0389 B(  3-C ,  6-C ) :   0.3802 B(  3-C ,  9-C ) :   0.1054 
B(  3-C , 14-O ) :   0.1205 B(  6-C ,  7-H ) :   1.0957 B(  6-C ,  8-H ) :   1.0210 
B(  6-C ,  9-C ) :   0.7319 B(  6-C , 12-O ) :  -0.1029 B(  9-C , 10-H ) :   0.9842 
B(  9-C , 11-H ) :   1.0503 B(  9-C , 12-O ) :   0.8255 B( 12-O , 13-H ) :   0.9708 
B( 14-O , 15-H ) :   0.9274 B( 16-O , 17-H ) :   0.9266 B( 16-O , 18-H ) :   0.9594 
B( 19-O , 20-H ) :   0.9279 B( 19-O , 21-H ) :   0.9708 B( 22-O , 23-H ) :   0.9532 
B( 22-O , 24-H ) :   0.9252 B( 25-O , 26-H ) :   0.8748 B( 25-O , 27-H ) :   0.9737 
B( 28-O , 29-H ) :   0.8980 B( 28-O , 30-H ) :   0.9700 B( 31-O , 32-H ) :   0.9612 
B( 31-O , 33-H ) :   0.9569 B( 34-O , 35-H ) :   0.9459 B( 34-O , 36-H ) :   0.9805 
B( 37-O , 38-H ) :   0.9698 B( 37-O , 39-H ) :   0.9581 B( 40-O , 41-H ) :   0.8844 
B( 40-O , 42-H ) :   0.8913 B( 43-O , 44-H ) :   0.9254 B( 43-O , 45-H ) :   0.9377 
B( 46-O , 47-H ) :   0.9319 B( 46-O , 48-H ) :   0.9534 B( 49-O , 50-H ) :   1.0077 
B( 49-O , 51-H ) :   0.9132 B( 52-O , 53-H ) :   0.9661 B( 52-O , 54-H ) :   0.9910 
B( 55-O , 56-H ) :   0.9229 B( 55-O , 57-H ) :   0.9633 B( 58-O , 59-H ) :   0.9663 
B( 58-O , 60-H ) :   0.9542 B( 61-O , 62-H ) :   0.8781 B( 61-O , 63-H ) :   0.8646 
B( 64-O , 65-H ) :   0.9453 B( 64-O , 66-H ) :   0.9148 B( 67-O , 68-H ) :   0.9362 
B( 67-O , 69-H ) :   0.9214 B( 70-O , 71-H ) :   0.9149 B( 70-O , 72-H ) :   0.8831 
B( 73-O , 74-H ) :   0.9245 B( 73-O , 75-H ) :   0.9346 B( 76-O , 77-H ) :   0.9584 
B( 76-O , 78-H ) :   0.9002 B( 79-O , 80-H ) :   0.9362 B( 79-O , 81-H ) :   0.9935 
B( 82-O , 83-H ) :   0.9203 B( 82-O , 84-H ) :   0.9196 B( 85-O , 86-H ) :   0.9695 
B( 85-O , 87-H ) :   0.9483 B( 88-O , 89-H ) :   0.8914 B( 88-O , 90-H ) :   0.9311 
B( 91-O , 92-H ) :   0.9567 B( 91-O , 93-H ) :   0.9197 B( 94-O , 95-H ) :   0.9654 
B( 94-O , 96-H ) :   0.9588 B( 97-O , 98-H ) :   0.9334 B( 97-O , 99-H ) :   0.9279 
B(100-O ,101-H ) :   0.9218 B(100-O ,102-H ) :   0.9187 B(103-O ,104-H ) :   0.9691 
B(103-O ,105-H ) :   0.9262 B(106-O ,107-H ) :   0.9359 B(106-O ,108-H ) :   0.9106 
B(109-O ,110-H ) :   0.9717 B(109-O ,111-H ) :   0.9469 B(112-O ,113-H ) :   0.9835 
B(112-O ,114-H ) :   0.9362 B(115-O ,116-H ) :   0.9314 B(115-O ,117-H ) :   0.9499 


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

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

Total SCF time: 0 days 0 hours 13 min 31 sec 

Total time                  ....     811.718 sec
Sum of individual times     ....     789.377 sec  ( 97.2%)

Fock matrix formation       ....     705.556 sec  ( 86.9%)
  Split-RI-J                ....      58.101 sec  (  8.2% of F)
  Chain of spheres X        ....     598.282 sec  ( 84.8% of F)
  XC integration            ....      38.796 sec  (  5.5% of F)
    Basis function eval.    ....       7.143 sec  ( 18.4% of XC)
    Density eval.           ....      16.271 sec  ( 41.9% of XC)
    XC-Functional eval.     ....       0.328 sec  (  0.8% of XC)
    XC-Potential eval.      ....      10.056 sec  ( 25.9% of XC)
Diagonalization             ....      13.921 sec  (  1.7%)
Density matrix formation    ....       2.649 sec  (  0.3%)
Population analysis         ....       4.701 sec  (  0.6%)
Initial guess               ....       7.161 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      15.067 sec  (  1.9%)
SOSCF solution              ....      14.739 sec  (  1.8%)
Grid generation             ....      25.582 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1323.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -3068.564329519977
-------------------------   --------------------



           ************************************************************
           *        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                  ...  616
Basis set dimensions             ... 2932
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 30.8 sec)
RI-J gradient            (SHARK) ... done ( 13.7 sec)
COSX-gradient                    ... done (162.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1494 FIXED CARTESIAN COORDINATES
   1   C   :   -0.054659846    0.002936071    0.027260242
   2   H   :    0.004842375    0.013960688   -0.016440213
   3   H   :   -0.004010119   -0.007691719   -0.011725517
   4   C   :   -0.028880843    0.019032009   -0.001034498
   5   H   :   -0.000904540   -0.020518342    0.009230013
   6   H   :    0.013173224   -0.001911019    0.000107148
   7   C   :   -0.002204938    0.005246518    0.037894782
   8   H   :    0.010497276   -0.004219768   -0.005720594
   9   H   :   -0.000825773    0.024074203   -0.015345434
  10   C   :    0.020960218   -0.002118343    0.003434232
  11   H   :   -0.023783724   -0.008470055    0.007233532
  12   H   :   -0.010694386   -0.006775089   -0.021854423
  13   O   :    0.010332377    0.027783696    0.016737715
  14   H   :    0.003205953   -0.009629015   -0.027457878
  15   O   :    0.066226420   -0.045401051    0.014584272
  16   H   :    0.012074172    0.016478755   -0.015631696
  17   O   :   -0.005266993    0.001040553    0.012808282
  18   H   :    0.000821820    0.000198094   -0.006200834
  19   H   :   -0.002064518    0.000119697    0.000664516
  20   O   :    0.002809165   -0.012693583   -0.006312516
  21   H   :    0.006442856   -0.011013923    0.011740628
  22   H   :   -0.010614046    0.013027900   -0.008315194
  23   O   :   -0.013262547    0.001441528    0.016868313
  24   H   :    0.004983381   -0.003702847   -0.017546997
  25   H   :    0.002709993    0.002014138    0.002295631
  26   O   :   -0.044840628   -0.014713637   -0.015120813
  27   H   :    0.036923322   -0.009305686    0.023582260
  28   H   :    0.014460439    0.015884384   -0.004348878
  29   O   :   -0.022582483   -0.009496683    0.018465842
  30   H   :    0.021924597    0.000380317   -0.012229905
  31   H   :   -0.000608637    0.009608009   -0.012884167
  32   O   :   -0.020406922   -0.002253216   -0.001280836
  33   H   :    0.004893767    0.002122103   -0.002113276
  34   H   :    0.006170867    0.002988061    0.003207888
  35   O   :   -0.018845109   -0.034394361   -0.024949526
  36   H   :   -0.010326524   -0.017583352   -0.004813367
  37   H   :    0.018277476    0.043058001    0.026979892
  38   O   :    0.028198330    0.009485976   -0.032358831
  39   H   :   -0.015284646    0.012163149    0.015416143
  40   H   :   -0.015593890   -0.023838064    0.020499238
  41   O   :   -0.018515808    0.001658021   -0.011650396
  42   H   :    0.018505669    0.010196620    0.005892233
  43   H   :   -0.012582483    0.000754734    0.001215121
  44   O   :    0.005103753   -0.007725461    0.012285869
  45   H   :   -0.003559512   -0.000304871   -0.006519816
  46   H   :    0.014838964    0.014805388   -0.004758012
  47   O   :    0.024779332   -0.001360975    0.046602513
  48   H   :   -0.006219964   -0.010975171    0.004140676
  49   H   :   -0.010312757    0.013369795   -0.058338179
  50   O   :   -0.016821113   -0.053080922    0.008198037
  51   H   :    0.016412516    0.044640925   -0.009281975
  52   H   :   -0.001506434    0.002844385    0.005865686
  53   O   :   -0.028033040   -0.053659140    0.021166087
  54   H   :   -0.019911903    0.005216426    0.014095293
  55   H   :    0.050231367    0.035437661   -0.040102405
  56   O   :    0.000902128    0.005983746    0.014802791
  57   H   :    0.008662308    0.004180629    0.002347684
  58   H   :   -0.014718566   -0.012145054   -0.028265867
  59   O   :    0.013998759   -0.033527510    0.020829211
  60   H   :   -0.022839999    0.027829754   -0.006954323
  61   H   :    0.008248050    0.008550486   -0.007834663
  62   O   :   -0.008492176   -0.013836494    0.005572637
  63   H   :   -0.000964347   -0.019479157   -0.004756442
  64   H   :    0.009350955    0.029210084   -0.009566434
  65   O   :    0.037093779    0.020257424   -0.004343523
  66   H   :   -0.005112210   -0.005785146   -0.003472381
  67   H   :   -0.026225154   -0.017090870    0.001641767
  68   O   :   -0.002263466    0.022307669    0.010964789
  69   H   :    0.000584111   -0.006403718    0.002165515
  70   H   :    0.006813380   -0.006314865    0.000975878
  71   O   :    0.002985160   -0.017994219    0.024107503
  72   H   :   -0.011605266    0.026021960   -0.021082715
  73   H   :    0.016277610   -0.011890771   -0.003531914
  74   O   :    0.007970496   -0.004380101    0.000659201
  75   H   :   -0.000910168    0.004132066   -0.001981146
  76   H   :   -0.002026804   -0.011776945    0.007479905
  77   O   :   -0.000019656    0.000028581    0.016332096
  78   H   :    0.001554476   -0.004188140   -0.005121112
  79   H   :    0.002001127   -0.003592795   -0.005212393
  80   O   :    0.018916253   -0.049459832   -0.055468861
  81   H   :    0.000036046    0.015833970    0.000017180
  82   H   :   -0.008214995    0.034440783    0.055163783
  83   O   :    0.033929541    0.010418481    0.020737449
  84   H   :   -0.030610121    0.002453803   -0.021434996
  85   H   :   -0.002558043   -0.020516432   -0.012757965
  86   O   :   -0.032623878    0.050777534   -0.018743868
  87   H   :    0.014749071   -0.044406315    0.038004366
  88   H   :    0.010840156   -0.002215319   -0.020992445
  89   O   :    0.001641939   -0.000920860   -0.022297398
  90   H   :   -0.001857561    0.011469926    0.006051383
  91   H   :    0.008190253    0.002633518    0.015272497
  92   O   :   -0.006647798   -0.039229995    0.000864559
  93   H   :   -0.008015007    0.028977366   -0.002633627
  94   H   :    0.002524545   -0.001257144   -0.002229341
  95   O   :    0.031379434   -0.042928843    0.016100423
  96   H   :   -0.007823097    0.006888340    0.011697030
  97   H   :   -0.025027573    0.034739319   -0.033121141
  98   O   :    0.013534733   -0.017277505    0.017114100
  99   H   :   -0.001669932    0.019408991   -0.003663531
 100   H   :   -0.014002906   -0.000576064   -0.012985459
 101   O   :   -0.002535953   -0.004378713   -0.012939745
 102   H   :    0.014320043    0.007441989   -0.002523032
 103   H   :   -0.018293329    0.008650508    0.012131713
 104   O   :    0.018136199    0.026093469   -0.020150754
 105   H   :    0.001940082   -0.008698308    0.023081770
 106   H   :   -0.017189385   -0.013708294   -0.003395536
 107   O   :    0.053482309    0.045064505    0.010992163
 108   H   :   -0.041836973   -0.001425252    0.007859191
 109   H   :   -0.004652118   -0.042614230   -0.008976886
 110   O   :   -0.008493617    0.001358778    0.002614172
 111   H   :    0.011579784   -0.004159944   -0.005719486
 112   H   :   -0.007864594    0.001991432    0.001888788
 113   O   :    0.003763318   -0.019950873    0.006253220
 114   H   :    0.006334192    0.005450506   -0.004739936
 115   H   :   -0.004489661    0.006605208    0.001131145
 116   O   :   -0.006873367    0.016706776    0.028864371
 117   H   :   -0.001217166    0.000072580   -0.016617100
 118   H   :    0.006411182    0.009880258   -0.007476264
 119   Q   :    0.004330313   -0.269004964   -0.067594730
 120   Q   :   -0.103963366    0.181831182   -0.129571716
 121   Q   :    0.104057721    0.078062870    0.210623337
 122   Q   :   -0.105767447   -0.255932451    0.037390038
 123   Q   :    0.037912540    0.180931224    0.221257003
 124   Q   :    0.068189687    0.078621480   -0.262145861
 125   Q   :    0.042573254    0.283276119    0.011132038
 126   Q   :    0.112640964   -0.145952528   -0.174307400
 127   Q   :   -0.147528387   -0.135241860    0.162613017
 128   Q   :    0.078886021    0.242815906    0.103635153
 129   Q   :    0.136371195   -0.257655632    0.058151438
 130   Q   :   -0.217161350    0.016325852   -0.158310439
 131   Q   :    0.051139868    0.168326381    0.195595488
 132   Q   :   -0.183070547   -0.223348876    0.015595671
 133   Q   :    0.133485178    0.037577437   -0.202917581
 134   Q   :    0.029779662    0.038276631   -0.251619765
 135   Q   :    0.148660472    0.063132568    0.190602907
 136   Q   :   -0.166370294   -0.115587232    0.055427329
 137   Q   :   -0.103008265    0.217348891    0.112972752
 138   Q   :    0.043444199   -0.047215030   -0.262032925
 139   Q   :    0.054090293   -0.160673164    0.167554777
 140   Q   :    0.066134480   -0.019908298   -0.241744124
 141   Q   :   -0.074365517    0.223777951    0.132984020
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 421   Q   :    0.081977188    0.319660013    0.000325764
 422   Q   :   -0.236592900   -0.133838345   -0.001812794
 423   Q   :    0.262986693   -0.115880034    0.052576947
 424   Q   :   -0.035657076    0.247478554   -0.043774890
 425   Q   :   -0.209748061   -0.050241735    0.223006886
 426   Q   :    0.183721452   -0.173549464   -0.072592390
 427   Q   :    0.032930105    0.241467947   -0.150390009
 428   Q   :    0.031658314   -0.095197012    0.221535954
 429   Q   :    0.171649832    0.138552504   -0.147833363
 430   Q   :   -0.213951843   -0.043992373   -0.085714476
 431   Q   :    0.149122596   -0.068895537    0.197591102
 432   Q   :   -0.097962249    0.317018309   -0.059467773
 433   Q   :   -0.057707723   -0.244452287   -0.144360357
 434   Q   :    0.241772195   -0.053283656   -0.040575293
 435   Q   :   -0.212783096   -0.001901683   -0.168802317
 436   Q   :   -0.049198026    0.057537159    0.190270689
 437   Q   :   -0.248795450   -0.110884539   -0.036310215
 438   Q   :    0.164217119    0.137266827   -0.181709464
 439   Q   :    0.086056972   -0.015877224    0.212485285
 440   Q   :   -0.050076226    0.168809276   -0.191677480
 441   Q   :    0.196596077    0.003776033    0.195425579
 442   Q   :   -0.140326415   -0.167862979    0.000590999
 443   Q   :   -0.030297738    0.221003285    0.130625572
 444   Q   :    0.038338430   -0.047652413   -0.251582449
 445   Q   :   -0.016911119   -0.179792810    0.121950194
 446   Q   :   -0.147018975   -0.136369275    0.152963127
 447   Q   :   -0.047632873    0.218107325   -0.115299808
 448   Q   :    0.185233830   -0.072999780   -0.053429724
 449   Q   :    0.287795399    0.029928416   -0.112968269
 450   Q   :   -0.166917414   -0.251000720   -0.014676649
 451   Q   :   -0.125872486    0.219497295    0.126054518
 452   Q   :    0.224209508    0.169226231    0.000219937
 453   Q   :    0.004746376   -0.250036617    0.012704369
 454   Q   :   -0.224626244    0.086584183   -0.012854106
 455   Q   :   -0.304494083   -0.033149143   -0.003386824
 456   Q   :    0.163614105   -0.158108919    0.208908511
 457   Q   :    0.141968401    0.189551874   -0.204862833
 458   Q   :   -0.060303689   -0.177065689    0.221628390
 459   Q   :    0.022367282    0.262163953    0.024132332
 460   Q   :    0.038769822   -0.079637124   -0.239264687
 461   Q   :   -0.237733697    0.120624050   -0.182166072
 462   Q   :    0.011130465    0.005609354    0.307551663
 463   Q   :    0.207663281   -0.123119424   -0.125489662
 464   Q   :   -0.241572244    0.140503772   -0.157526255
 465   Q   :   -0.039243394   -0.169303729    0.208914173
 466   Q   :    0.274558460    0.035023736   -0.059147723
 467   Q   :    0.125784460   -0.042582774    0.234655844
 468   Q   :    0.053864496   -0.099704585   -0.261206312
 469   Q   :   -0.166877112    0.138112810    0.020516889
 470   Q   :    0.052703689   -0.229989354    0.209223591
 471   Q   :   -0.089769170   -0.089968051   -0.276603849
 472   Q   :    0.041683905    0.321713523    0.077979591
 473   Q   :    0.200499128   -0.223871637    0.023919211
 474   Q   :   -0.269542169   -0.047593841   -0.079665341
 475   Q   :    0.059790827    0.269395707    0.045352671
 476   Q   :   -0.148322125   -0.010809386    0.246643451
 477   Q   :   -0.001576143    0.175352412   -0.200888852
 478   Q   :    0.153087971   -0.158662045   -0.027403612
 479   Q   :   -0.136654543    0.036377427    0.242952643
 480   Q   :   -0.039213941   -0.206785935   -0.172785929
 481   Q   :    0.171227854    0.171350123   -0.060644294
 482   Q   :    0.308842087    0.040748415   -0.042019310
 483   Q   :   -0.174979989    0.193494732    0.068201551
 484   Q   :   -0.136697944   -0.234999694   -0.027501949
 485   Q   :    0.130447370    0.163296642    0.124976049
 486   Q   :   -0.049424917   -0.241700092    0.049903131
 487   Q   :   -0.089068553    0.072573307   -0.166748664
 488   Q   :   -0.008256883   -0.041141026    0.243280733
 489   Q   :   -0.059452350    0.228580943   -0.132863026
 490   Q   :    0.059944717   -0.177529158   -0.111735989
 491   Q   :    0.065249086   -0.113265592    0.212536049
 492   Q   :   -0.232898046    0.154465863   -0.048584129
 493   Q   :    0.168008340   -0.040714935   -0.171831527
 494   Q   :    0.178771289    0.238432026   -0.047436552
 495   Q   :    0.115318992   -0.234421733    0.128615210
 496   Q   :   -0.294286036    0.006852571   -0.074821667
 497   Q   :    0.005078991   -0.267822634   -0.118593231
 498   Q   :   -0.015625846    0.016009549    0.251622085
 499   Q   :    0.021345969    0.241495083   -0.141171282
 500   Q   :    0.109197324    0.259517729   -0.003852173
 501   Q   :   -0.100293250   -0.092955882   -0.270345976
 502   Q   :   -0.013988985   -0.172821718    0.271445625
 503   Q   :   -0.229640749    0.076845345    0.040079391
 504   Q   :    0.237828021    0.009285234    0.145167210
 505   Q   :    0.004283478   -0.087523682   -0.178168949
 506   Q   :   -0.146321810    0.015578954    0.270042512
 507   Q   :   -0.142151632   -0.093418914   -0.240052505
 508   Q   :    0.286764422    0.086106667   -0.025060657
 509   Q   :   -0.186942695   -0.197645325    0.000459332
 510   Q   :    0.112145193    0.124732102   -0.215822020
 511   Q   :    0.078542457    0.066696438    0.222508458
 512   Q   :   -0.128307431   -0.187369263   -0.198780266
 513   Q   :    0.086167944    0.252405581   -0.057386330
 514   Q   :    0.032801161   -0.062137374    0.256421501
 515   Q   :   -0.235240384   -0.087728028   -0.163626923
 516   Q   :    0.092103500   -0.119736997    0.235113365
 517   Q   :    0.143448874    0.217788689   -0.072166674
 518   Q   :    0.245112330    0.158092589   -0.032842398
 519   Q   :   -0.236964932    0.077502512    0.037279494
 520   Q   :   -0.008010465   -0.241464712   -0.009138274
 521   Q   :   -0.150403731    0.167743623    0.169434600
 522   Q   :   -0.043420447   -0.305400446    0.001213352
 523   Q   :    0.196323773    0.128178635   -0.170072810
 524   Q   :    0.205799887   -0.193149596   -0.076986028
 525   Q   :    0.048351111    0.292018717   -0.049047878
 526   Q   :   -0.252117920   -0.094011939    0.122025853
 527   Q   :    0.275197010   -0.035583411    0.023617809
 528   Q   :   -0.148850613    0.185006750   -0.168158169
 529   Q   :   -0.128221930   -0.149527001    0.144835721
 530   Q   :   -0.172375739    0.141313952   -0.133864729
 531   Q   :    0.127431163    0.084098163    0.232193759
 532   Q   :    0.045631326   -0.242409190   -0.098273881
 533   Q   :   -0.000413756    0.148961079    0.221925142
 534   Q   :   -0.009162000   -0.267023564   -0.004163448
 535   Q   :    0.003301073    0.128328757   -0.218274789
 536   Q   :   -0.151015326    0.051321132   -0.190853517
 537   Q   :    0.129955878    0.164615442    0.146355402
 538   Q   :    0.027117025   -0.206570512    0.040467592
 539   Q   :    0.219677335   -0.118943740    0.051440665
 540   Q   :   -0.236651034   -0.112996961   -0.107132072
 541   Q   :    0.020611256    0.216421443    0.055412306
 542   Q   :   -0.259895258   -0.015508046    0.161111899
 543   Q   :   -0.013143033    0.038291551   -0.299305818
 544   Q   :    0.265397827   -0.030591436    0.134290580
 545   Q   :    0.147565604    0.055225942    0.186768310
 546   Q   :   -0.285474524    0.066535593   -0.021275240
 547   Q   :    0.125996505   -0.124688602   -0.169277685
 548   Q   :   -0.265500131   -0.132091479    0.089493275
 549   Q   :    0.158940121    0.177175631    0.172309153
 550   Q   :    0.114382931   -0.046759928   -0.262310082
 551   Q   :    0.080706962    0.124206171   -0.254365469
 552   Q   :    0.085839651    0.098557501    0.261321665
 553   Q   :   -0.166849225   -0.228463334   -0.015380516
 554   Q   :   -0.153872931   -0.064326524    0.160818399
 555   Q   :   -0.029366929    0.054039694   -0.245127102
 556   Q   :    0.174657769    0.005251137    0.085376514
 557   Q   :    0.051276958    0.141948447    0.271850254
 558   Q   :   -0.065131286    0.143019168   -0.233525222
 559   Q   :    0.015648945   -0.290308037   -0.036202441
 560   Q   :   -0.054201405   -0.017861558   -0.243593292
 561   Q   :    0.206322519    0.142023696    0.111754904
 562   Q   :   -0.147167735   -0.121198504    0.131820188
 563   Q   :   -0.089200167   -0.237784705    0.069144268
 564   Q   :    0.028468295    0.079117855   -0.267129439
 565   Q   :    0.043777061    0.168752474    0.193908096
 566   Q   :    0.032723805   -0.159892084   -0.207859161
 567   Q   :    0.044569039    0.262633753    0.045035628
 568   Q   :   -0.071024743   -0.107788266    0.156526093
 569   Q   :    0.055659684   -0.099150626   -0.245716977
 570   Q   :   -0.223762933    0.033034389    0.133557526
 571   Q   :    0.156775436    0.060810416    0.101904898
 572   Q   :    0.217062454   -0.145370576   -0.125477268
 573   Q   :   -0.169355109   -0.110424843    0.195128938
 574   Q   :   -0.055057269    0.248883173   -0.075036105
 575   Q   :   -0.069126054   -0.119249446   -0.261495483
 576   Q   :    0.208939066    0.242977006    0.013880836
 577   Q   :   -0.140279022   -0.119536179    0.250476344
 578   Q   :    0.009759279   -0.055783532   -0.297969308
 579   Q   :   -0.082386877    0.227728343    0.129220619
 580   Q   :    0.069298374   -0.163187396    0.158822218
 581   Q   :   -0.097197694   -0.267262105   -0.007588112
 582   Q   :    0.146343135    0.127443912    0.193461794
 583   Q   :   -0.047407885    0.138990312   -0.176395340
 584   Q   :    0.216604569   -0.140161241    0.016404549
 585   Q   :   -0.185905792    0.020302323    0.199608990
 586   Q   :   -0.036027047    0.129746320   -0.223972725
 587   Q   :   -0.133320400    0.050325315    0.244135442
 588   Q   :   -0.027902220   -0.252598801   -0.145853267
 589   Q   :    0.140736900    0.210196720   -0.102928542
 590   Q   :    0.289473527   -0.033952319   -0.027967460
 591   Q   :   -0.203766551   -0.140573994    0.201880783
 592   Q   :   -0.077973646    0.184017723   -0.167306152
 593   Q   :   -0.289829395   -0.021123874    0.091058441
 594   Q   :    0.142717670    0.258406217   -0.016756420
 595   Q   :    0.145406104   -0.229339094   -0.085470711
 596   Q   :   -0.026882001    0.278102162   -0.102613670
 597   Q   :    0.011190696   -0.205862864   -0.152901267
 598   Q   :    0.028866355   -0.059946515    0.254816861
 599   Q   :   -0.139129347   -0.007895208    0.238200529
 600   Q   :    0.029760261   -0.220605576   -0.185301021
 601   Q   :    0.110588325    0.239190511   -0.047062822
 602   Q   :    0.228815121   -0.144382243    0.054002015
 603   Q   :   -0.227588245   -0.104510182   -0.125674093
 604   Q   :   -0.000312388    0.251288940    0.076641416
 605   Q   :   -0.122973944    0.071012662    0.208733328
 606   Q   :    0.245715934   -0.139290625    0.001549366
 607   Q   :   -0.120256563    0.059912887   -0.219333350
 608   Q   :    0.099553414   -0.296089969    0.038477053
 609   Q   :   -0.235883088    0.060387616   -0.082682703
 610   Q   :    0.149443549    0.240932125    0.051758655
 611   Q   :    0.161913998   -0.012082888    0.178351512
 612   Q   :    0.013515844   -0.075715702   -0.214938700
 613   Q   :   -0.172215668    0.069628086    0.047384232
 614   Q   :    0.208876973    0.068882856   -0.176654755
 615   Q   :   -0.128710304    0.188261156    0.226387102
 616   Q   :   -0.076323412   -0.256731701   -0.048253930

Difference to translation invariance:
           :   -0.0003911732   -0.0003779260    0.0000708701

Difference to rotation invariance:
           :    0.0122656368   -0.0079946354   -0.0018221365

Norm of the cartesian gradient     ...    6.1348771880
RMS gradient                       ...    0.1427101589
MAX gradient                       ...    0.3311646517

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

Total SCF gradient time            ...      256.942 sec

One electron gradient       ....      30.802 sec  ( 12.0%)
RI-J Coulomb gradient       ....      13.740 sec  (  5.3%)
COSX gradient               ....     162.642 sec  ( 63.3%)
XC gradient                 ....      19.758 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 968.6 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                                         ... final026.orca.gbw
Electron density                                ... final026.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.069638, 22.239690 21.078215)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.96445      -0.92640       0.54555
Nuclear contribution   :      3.36248       0.75372      -3.62723
                        -----------------------------------------
Total Dipole Moment    :      2.39802      -0.17268      -3.08168
                        -----------------------------------------
Magnitude (a.u.)       :      3.90859
Magnitude (Debye)      :      9.93485



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001733     0.001239     0.000927 
Rotational constants in MHz :    51.941648    37.143097    27.781019 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -2.597095     2.889405    -0.428391 
x,y,z [Debye]:    -6.601292     7.344284    -1.088884 

 

Timings for individual modules:

Sum of individual times         ...     1093.186 sec (=  18.220 min)
GTO integral calculation        ...       15.028 sec (=   0.250 min)   1.4 %
SCF iterations                  ...      816.612 sec (=  13.610 min)  74.7 %
SCF Gradient evaluation         ...      261.546 sec (=   4.359 min)  23.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 18 minutes 21 seconds 847 msec
