
                                 *****************
                                 * 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 = final063.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.78  10.95  10.8  #1
| 28>   H  12.94  10.39  9.97  #2
| 29>   H  13.12  10.29  11.66  #3
| 30>   C  11.34  11.36  10.8  #4
| 31>   H  11.2  12.06  11.61  #5
| 32>   H  11.29  11.88  9.84  #6
| 33>   C  10.36  10.16  10.98  #7
| 34>   H  10.35  9.99  12.04  #8
| 35>   H  10.61  9.3  10.35  #9
| 36>   C  8.93  10.56  10.79  #10
| 37>   H  8.81  10.96  9.75  #11
| 38>   H  8.63  11.41  11.48  #12
| 39>   O  8.06  9.47  10.81  #13
| 40>   H  8.02  9.32  11.75  #14
| 41>   O  13.77  12.03  10.7  #15
| 42>   H  13.72  12.49  11.58  #16
| 43>   O  13.38  13.05  13.26  #17
| 44>   H  14.29  13.35  13.38  #18
| 45>   H  12.75  13.83  13.12  #19
| 46>   O  9.26  6.62  12.53  #20
| 47>   H  9.05  6.9  13.48  #21
| 48>   H  8.39  6.43  12.19  #22
| 49>   O  13.35  7.54  9.17  #23
| 50>   H  13.1  7.73  10.07  #24
| 51>   H  12.76  6.84  8.85  #25
| 52>   O  12.68  13.61  8.56  #26
| 53>   H  12.54  12.93  7.94  #27
| 54>   H  13.19  13.15  9.26  #28
| 55>   O  11.88  7.48  11.71  #29
| 56>   H  12.44  6.81  12.08  #30
| 57>   H  10.94  7.3  12.03  #31
| 58>   O  7.39  13.49  8.11  #32
| 59>   H  7.39  13.1  7.18  #33
| 60>   H  8.34  13.36  8.25  #34
| 61>   O  11.26  9.04  7.77  #35
| 62>   H  10.93  8.44  7.09  #36
| 63>   H  11.86  8.51  8.26  #37
| 64>   O  10  14.02  9.02  #38
| 65>   H  10  14.73  9.62  #39
| 66>   H  10.93  13.93  8.85  #40
| 67>   O  7.41  9.51  13.68  #41
| 68>   H  7.64  10.46  13.68  #42
| 69>   H  6.45  9.5  13.7  #43
| 70>   O  6.36  6.2  11.49  #44
| 71>   H  5.5  6.08  11.9  #45
| 72>   H  6.67  5.53  10.89  #46
| 73>   O  10.45  4.58  10.86  #47
| 74>   H  10.17  5.42  11.23  #48
| 75>   H  10.53  4.83  9.9  #49
| 76>   O  10.51  4.22  13.78  #50
| 77>   H  10.24  3.96  14.63  #51
| 78>   H  9.71  4.47  13.26  #52
| 79>   O  12.73  9.17  14.22  #53
| 80>   H  12.61  8.37  13.68  #54
| 81>   H  12.96  9.02  15.19  #55
| 82>   O  16.07  13.36  13.34  #56
| 83>   H  16.39  13.44  14.26  #57
| 84>   H  16.41  12.46  13.21  #58
| 85>   O  8.22  7.22  15.09  #59
| 86>   H  7.48  6.61  15.17  #60
| 87>   H  7.94  8.11  14.78  #61
| 88>   O  14.22  12.14  15.61  #62
| 89>   H  13.68  12.44  14.86  #63
| 90>   H  14.36  12.98  16.08  #64
| 91>   O  8.78  8.16  8.73  #65
| 92>   H  8.61  8.54  9.6  #66
| 93>   H  9.65  8.45  8.49  #67
| 94>   O  16.1  7.89  8.15  #68
| 95>   H  16.67  8.33  8.79  #69
| 96>   H  15.19  7.85  8.44  #70
| 97>   O  11.68  5.61  7.87  #71
| 98>   H  11.03  5.43  7.17  #72
| 99>   H  11.98  4.77  8.16  #73
|100>   O  12.64  5.88  13.91  #74
|101>   H  11.97  5.17  13.9  #75
|102>   H  13.03  5.81  14.79  #76
|103>   O  10.93  14.4  13.64  #77
|104>   H  10.36  14.88  12.98  #78
|105>   H  11.55  15.05  13.96  #79
|106>   O  13.33  16.13  7.55  #80
|107>   H  13.25  15.3  8.06  #81
|108>   H  13.34  16.76  8.29  #82
|109>   O  11.91  11.64  6.78  #83
|110>   H  12.26  11.77  5.87  #84
|111>   H  11.96  10.71  7.09  #85
|112>   O  10.45  10.38  15.25  #86
|113>   H  11.19  9.94  14.72  #87
|114>   H  9.65  10.47  14.74  #88
|115>   O  16.2  11.69  9.62  #89
|116>   H  16.45  10.88  9.1  #90
|117>   H  15.33  11.67  10.1  #91
|118>   Q  0.6645  18.46$  7.34$  17.94$
|119>   Q  0.6645  18.85$  5.89$  18.17$
|120>   Q  -1.3290  18.39$  6.52$  17.85$
|121>   Q  0.6645  0.95$  4.81$  9.16$
|122>   Q  0.6645  1.32$  3.5$  9.8$
|123>   Q  -1.3290  0.8$  4.03$  9.4$
|124>   Q  0.6645  4.73$  0.62$  12.13$
|125>   Q  0.6645  4.06$  1.69$  13.03$
|126>   Q  -1.3290  4.67$  1.32$  12.61$
|127>   Q  0.6645  9.13$  19.7$  13.48$
|128>   Q  0.6645  8.04$  19.51$  12.33$
|129>   Q  -1.3290  8.34$  19.52$  13.14$
|130>   Q  0.6645  22.57$  7.52$  15.52$
|131>   Q  0.6645  21.06$  7.51$  15.25$
|132>   Q  -1.3290  21.77$  7.86$  15.57$
|133>   Q  0.6645  21.36$  10.43$  9.74$
|134>   Q  0.6645  20.16$  11.16$  10.39$
|135>   Q  -1.3290  20.56$  10.53$  10.02$
|136>   Q  0.6645  4.46$  2.57$  7.93$
|137>   Q  0.6645  3.37$  2.81$  6.8$
|138>   Q  -1.3290  4.16$  2.77$  7.15$
|139>   Q  0.6645  4.41$  8.01$  16.54$
|140>   Q  0.6645  3.85$  7.3$  17.78$
|141>   Q  -1.3290  4.09$  7.39$  16.98$
|142>   Q  0.6645  6.85$  13.81$  13.15$
|143>   Q  0.6645  6.08$  13.86$  11.78$
|144>   Q  -1.3290  6.35$  14.15$  12.57$
|145>   Q  0.6645  13.33$  20.39$  15.8$
|146>   Q  0.6645  12.4$  20.78$  17.07$
|147>   Q  -1.3290  12.67$  20.32$  16.4$
|148>   Q  0.6645  14.85$  10.77$  1.79$
|149>   Q  0.6645  13.84$  10.54$  3.05$
|150>   Q  -1.3290  14.57$  10.47$  2.57$
|151>   Q  0.6645  15.24$  8.33$  2.66$
|152>   Q  0.6645  15.4$  7.8$  4.08$
|153>   Q  -1.3290  15.23$  7.75$  3.27$
|154>   Q  0.6645  12.42$  0.18$  8.84$
|155>   Q  0.6645  11.23$  0.4$  7.77$
|156>   Q  -1.3290  11.74$  0.59$  8.45$
|157>   Q  0.6645  4.86$  13.64$  9.75$
|158>   Q  0.6645  6.33$  13.45$  9.53$
|159>   Q  -1.3290  5.62$  13.38$  10$
|160>   Q  0.6645  0.29$  8.74$  10.61$
|161>   Q  0.6645  1.39$  9.48$  9.81$
|162>   Q  -1.3290  1.06$  8.84$  10.28$
|163>   Q  0.6645  14.02$  5.75$  17.2$
|164>   Q  0.6645  12.66$  6.46$  17$
|165>   Q  -1.3290  13.28$  5.9$  16.84$
|166>   Q  0.6645  20.51$  6.26$  8.38$
|167>   Q  0.6645  20.07$  7.7$  8.27$
|168>   Q  -1.3290  20.29$  7.03$  8.68$
|169>   Q  0.6645  6.43$  7.45$  4.68$
|170>   Q  0.6645  5.74$  8.87$  4.35$
|171>   Q  -1.3290  5.91$  8.15$  4.83$
|172>   Q  0.6645  3.87$  15.61$  6.05$
|173>   Q  0.6645  3.16$  15.16$  4.66$
|174>   Q  -1.3290  3.62$  15.68$  5.22$
|175>   Q  0.6645  15.59$  8.96$  17.29$
|176>   Q  0.6645  16.89$  9.58$  17$
|177>   Q  -1.3290  16.28$  9.37$  17.51$
|178>   Q  0.6645  12.81$  18.56$  17.24$
|179>   Q  0.6645  12.08$  17.34$  17.91$
|180>   Q  -1.3290  12.66$  17.73$  17.45$
|181>   Q  0.6645  6.86$  1.09$  8.11$
|182>   Q  0.6645  7.85$  -0.05$  7.73$
|183>   Q  -1.3290  7.48$  0.72$  7.67$
|184>   Q  0.6645  11.96$  7.85$  18.76$
|185>   Q  0.6645  10.73$  7.39$  17.91$
|186>   Q  -1.3290  11.37$  7.3$  18.44$
|187>   Q  0.6645  16.94$  13.97$  19.37$
|188>   Q  0.6645  15.48$  13.35$  19.22$
|189>   Q  -1.3290  16.32$  13.43$  19.08$
|190>   Q  0.6645  11.56$  14.3$  2.62$
|191>   Q  0.6645  10.65$  13.21$  2.81$
|192>   Q  -1.3290  11.31$  13.56$  2.48$
|193>   Q  0.6645  17.62$  10.63$  12.88$
|194>   Q  0.6645  17.18$  11.23$  11.42$
|195>   Q  -1.3290  17.55$  11.19$  12.21$
|196>   Q  0.6645  8.32$  6.66$  7.7$
|197>   Q  0.6645  8.44$  5.09$  7.62$
|198>   Q  -1.3290  8.33$  5.9$  7.33$
|199>   Q  0.6645  3.68$  11.1$  12.57$
|200>   Q  0.6645  2.69$  11.58$  13.63$
|201>   Q  -1.3290  3.32$  11.08$  13.33$
|202>   Q  0.6645  17.67$  19.35$  6.82$
|203>   Q  0.6645  17.16$  18$  7.56$
|204>   Q  -1.3290  17.17$  18.82$  7.29$
|205>   Q  0.6645  18.41$  18.72$  16.98$
|206>   Q  0.6645  16.94$  18.48$  16.77$
|207>   Q  -1.3290  17.7$  18.79$  16.56$
|208>   Q  0.6645  4.86$  11.69$  18.92$
|209>   Q  0.6645  6.15$  11.04$  19.29$
|210>   Q  -1.3290  5.42$  11.35$  19.44$
|211>   Q  0.6645  3.41$  2.77$  10.76$
|212>   Q  0.6645  3.65$  4.2$  10.21$
|213>   Q  -1.3290  3.28$  3.43$  10.24$
|214>   Q  0.6645  9.6$  3.68$  18.07$
|215>   Q  0.6645  9.02$  4.18$  19.5$
|216>   Q  -1.3290  9.51$  3.69$  18.94$
|217>   Q  0.6645  15.29$  10.67$  14.48$
|218>   Q  0.6645  14.94$  9.16$  14.13$
|219>   Q  -1.3290  15.43$  9.83$  14.33$
|220>   Q  0.6645  10.58$  2.05$  13.09$
|221>   Q  0.6645  9.25$  1.37$  13.36$
|222>   Q  -1.3290  9.99$  1.46$  13$
|223>   Q  0.6645  10.83$  17.53$  5.89$
|224>   Q  0.6645  11.64$  16.4$  6.53$
|225>   Q  -1.3290  11.31$  16.84$  5.88$
|226>   Q  0.6645  8.76$  12.03$  4.37$
|227>   Q  0.6645  9.74$  11.59$  3.42$
|228>   Q  -1.3290  9.13$  12.05$  3.63$
|229>   Q  0.6645  7.56$  14.77$  1.74$
|230>   Q  0.6645  7.73$  13.36$  2.2$
|231>   Q  -1.3290  7.58$  13.93$  1.65$
|232>   Q  0.6645  2.29$  12.87$  5.24$
|233>   Q  0.6645  0.92$  13.19$  5.26$
|234>   Q  -1.3290  1.64$  13.2$  5.58$
|235>   Q  0.6645  17.83$  15.54$  15.84$
|236>   Q  0.6645  17.19$  16.71$  15.01$
|237>   Q  -1.3290  17.26$  16.11$  15.62$
|238>   Q  0.6645  20.81$  13.45$  8.82$
|239>   Q  0.6645  20.42$  12.11$  8.44$
|240>   Q  -1.3290  20.37$  12.93$  8.39$
|241>   Q  0.6645  6.28$  8.54$  18.58$
|242>   Q  0.6645  6.12$  7.74$  19.81$
|243>   Q  -1.3290  6.45$  7.91$  19.09$
|244>   Q  0.6645  8.68$  7.97$  2.08$
|245>   Q  0.6645  9.04$  7.81$  0.52$
|246>   Q  -1.3290  8.56$  7.71$  1.28$
|247>   Q  0.6645  20.76$  18.03$  9.69$
|248>   Q  0.6645  20.13$  17.61$  8.27$
|249>   Q  -1.3290  20.26$  17.6$  9.12$
|250>   Q  0.6645  13.47$  3.52$  15.6$
|251>   Q  0.6645  13.57$  2.3$  16.44$
|252>   Q  -1.3290  13.3$  2.75$  15.78$
|253>   Q  0.6645  15.61$  14.22$  3.54$
|254>   Q  0.6645  16.01$  14.36$  5.02$
|255>   Q  -1.3290  15.48$  14.31$  4.39$
|256>   Q  0.6645  6.26$  18.32$  18.33$
|257>   Q  0.6645  6.54$  17.7$  16.92$
|258>   Q  -1.3290  6.07$  17.96$  17.57$
|259>   Q  0.6645  21.79$  8.97$  13.66$
|260>   Q  0.6645  21.42$  9.78$  12.48$
|261>   Q  -1.3290  21.44$  9.11$  12.92$
|262>   Q  0.6645  20.83$  12.19$  12.66$
|263>   Q  0.6645  21.41$  11.53$  13.92$
|264>   Q  -1.3290  21.37$  11.72$  13.1$
|265>   Q  0.6645  13.96$  17.43$  6.19$
|266>   Q  0.6645  15.38$  18.15$  6.07$
|267>   Q  -1.3290  14.58$  17.93$  5.85$
|268>   Q  0.6645  4.32$  12.04$  5.55$
|269>   Q  0.6645  5.03$  13.14$  4.83$
|270>   Q  -1.3290  4.45$  12.56$  4.91$
|271>   Q  0.6645  11.04$  11.99$  16.31$
|272>   Q  0.6645  10.75$  12.31$  17.72$
|273>   Q  -1.3290  11.06$  12.48$  16.99$
|274>   Q  0.6645  4.4$  8.51$  8.24$
|275>   Q  0.6645  4.7$  8.47$  6.66$
|276>   Q  -1.3290  4.29$  8.71$  7.38$
|277>   Q  0.6645  1.51$  7.02$  9.53$
|278>   Q  0.6645  1.7$  6.83$  8.12$
|279>   Q  -1.3290  1.83$  6.63$  8.91$
|280>   Q  0.6645  9.98$  11.66$  20.19$
|281>   Q  0.6645  9.73$  10.75$  19.03$
|282>   Q  -1.3290  10.23$  11.2$  19.54$
|283>   Q  0.6645  15.54$  5.22$  18.84$
|284>   Q  0.6645  16.62$  6.01$  18.1$
|285>   Q  -1.3290  15.88$  5.63$  18.19$
|286>   Q  0.6645  9.13$  3.1$  4.17$
|287>   Q  0.6645  8.63$  3.36$  5.58$
|288>   Q  -1.3290  9.23$  3.27$  5$
|289>   Q  0.6645  5.52$  2.87$  15.5$
|290>   Q  0.6645  6.4$  3.93$  16.12$
|291>   Q  -1.3290  6.25$  3.19$  15.75$
|292>   Q  0.6645  12.86$  6.95$  2.82$
|293>   Q  0.6645  11.97$  8.05$  2.25$
|294>   Q  -1.3290  12.13$  7.37$  2.69$
|295>   Q  0.6645  6.28$  14.94$  5.31$
|296>   Q  0.6645  7.55$  14.26$  4.87$
|297>   Q  -1.3290  6.76$  14.27$  5.1$
|298>   Q  0.6645  9.15$  15.07$  6.68$
|299>   Q  0.6645  9.89$  15.66$  5.41$
|300>   Q  -1.3290  9.23$  15.36$  5.88$
|301>   Q  0.6645  18.31$  14.28$  5.81$
|302>   Q  0.6645  17.99$  13.17$  6.69$
|303>   Q  -1.3290  17.86$  13.65$  6.04$
|304>   Q  0.6645  16.26$  18.33$  11.29$
|305>   Q  0.6645  15.56$  17.02$  11.02$
|306>   Q  -1.3290  15.59$  17.86$  11.15$
|307>   Q  0.6645  11.66$  10.25$  2.22$
|308>   Q  0.6645  11.28$  9.79$  3.6$
|309>   Q  -1.3290  11.51$  10.36$  3.04$
|310>   Q  0.6645  19.55$  14.81$  14.36$
|311>   Q  0.6645  18.84$  13.86$  15.49$
|312>   Q  -1.3290  19.39$  14.5$  15.16$
|313>   Q  0.6645  14.29$  5.15$  13.69$
|314>   Q  0.6645  15.76$  5.5$  14.02$
|315>   Q  -1.3290  15.09$  4.99$  13.88$
|316>   Q  0.6645  2.36$  11.07$  18.58$
|317>   Q  0.6645  2.82$  12.52$  18.27$
|318>   Q  -1.3290  2.75$  11.68$  18.14$
|319>   Q  0.6645  8.42$  7.64$  18.31$
|320>   Q  0.6645  8.71$  7.61$  16.82$
|321>   Q  -1.3290  8.8$  7.9$  17.61$
|322>   Q  0.6645  1.33$  8.54$  6.07$
|323>   Q  0.6645  2.68$  8.17$  6.72$
|324>   Q  -1.3290  1.87$  8.04$  6.49$
|325>   Q  0.6645  13.94$  10.18$  16.35$
|326>   Q  0.6645  12.99$  9.48$  17.3$
|327>   Q  -1.3290  13.58$  9.51$  16.71$
|328>   Q  0.6645  9.09$  13.29$  14.01$
|329>   Q  0.6645  8.12$  12.79$  14.95$
|330>   Q  -1.3290  8.36$  13$  14.2$
|331>   Q  0.6645  7.69$  17.33$  12.8$
|332>   Q  0.6645  6.67$  16.16$  12.42$
|333>   Q  -1.3290  7.15$  16.88$  12.31$
|334>   Q  0.6645  19.08$  10.05$  2.64$
|335>   Q  0.6645  18.3$  10.91$  3.68$
|336>   Q  -1.3290  18.84$  10.77$  3.05$
|337>   Q  0.6645  6.4$  10.77$  2.77$
|338>   Q  0.6645  5.23$  11.35$  3.49$
|339>   Q  -1.3290  5.72$  10.73$  3.26$
|340>   Q  0.6645  0.79$  15.19$  8.25$
|341>   Q  0.6645  1.59$  14.71$  6.97$
|342>   Q  -1.3290  1.41$  15.18$  7.66$
|343>   Q  0.6645  12.43$  16.93$  15.55$
|344>   Q  0.6645  13.39$  15.89$  15.38$
|345>   Q  -1.3290  12.81$  16.41$  15.09$
|346>   Q  0.6645  12.8$  20.07$  12.92$
|347>   Q  0.6645  12.83$  21$  11.69$
|348>   Q  -1.3290  12.5$  20.66$  12.41$
|349>   Q  0.6645  20.96$  16.21$  12.89$
|350>   Q  0.6645  19.54$  16.5$  12.92$
|351>   Q  -1.3290  20.16$  16$  12.78$
|352>   Q  0.6645  7.71$  5.19$  3.97$
|353>   Q  0.6645  7.77$  5.87$  5.18$
|354>   Q  -1.3290  7.58$  5.84$  4.39$
|355>   Q  0.6645  4.45$  14.4$  13.26$
|356>   Q  0.6645  3.41$  14.64$  14.4$
|357>   Q  -1.3290  3.72$  14.69$  13.6$
|358>   Q  0.6645  11.13$  3.2$  6.08$
|359>   Q  0.6645  11.9$  2.3$  7.05$
|360>   Q  -1.3290  11.67$  3.03$  6.68$
|361>   Q  0.6645  5.59$  5.77$  16.92$
|362>   Q  0.6645  6.95$  5.88$  17.57$
|363>   Q  -1.3290  6.42$  5.59$  17.01$
|364>   Q  0.6645  18.06$  11.62$  21$
|365>   Q  0.6645  17.14$  11.74$  19.69$
|366>   Q  -1.3290  17.72$  11.39$  20.21$
|367>   Q  0.6645  7.49$  2.93$  11.7$
|368>   Q  0.6645  8.52$  2.92$  10.51$
|369>   Q  -1.3290  7.81$  3.1$  10.93$
|370>   Q  0.6645  4.91$  7.68$  10.43$
|371>   Q  0.6645  3.54$  7.3$  9.75$
|372>   Q  -1.3290  4.21$  7.82$  9.97$
|373>   Q  0.6645  10.17$  0.52$  9.55$
|374>   Q  0.6645  9.65$  1.01$  10.87$
|375>   Q  -1.3290  9.57$  0.76$  10.08$
|376>   Q  0.6645  9.28$  6.41$  20.83$
|377>   Q  0.6645  10.34$  7.12$  20.12$
|378>   Q  -1.3290  9.94$  6.87$  20.82$
|379>   Q  0.6645  20.41$  11.03$  15.95$
|380>   Q  0.6645  21.38$  9.98$  15.71$
|381>   Q  -1.3290  21.1$  10.76$  15.63$
|382>   Q  0.6645  17.97$  3.12$  13.58$
|383>   Q  0.6645  19.02$  3.53$  12.59$
|384>   Q  -1.3290  18.63$  3.54$  13.34$
|385>   Q  0.6645  18.72$  7.72$  9.72$
|386>   Q  0.6645  18.81$  9.19$  9.79$
|387>   Q  -1.3290  18.4$  8.49$  9.8$
|388>   Q  0.6645  18.38$  19.56$  10.42$
|389>   Q  0.6645  18.43$  18.15$  9.88$
|390>   Q  -1.3290  18.32$  18.73$  10.5$
|391>   Q  0.6645  2.37$  16.75$  8.4$
|392>   Q  0.6645  3.08$  18.1$  8.4$
|393>   Q  -1.3290  2.72$  17.41$  8.74$
|394>   Q  0.6645  1.41$  12.11$  15.73$
|395>   Q  0.6645  0.69$  13.3$  15.6$
|396>   Q  -1.3290  1.33$  12.87$  15.44$
|397>   Q  0.6645  1.79$  14.31$  12.4$
|398>   Q  0.6645  0.89$  13.12$  12.05$
|399>   Q  -1.3290  1.33$  13.82$  11.9$
|400>   Q  0.6645  15.87$  4.12$  6.8$
|401>   Q  0.6645  15.3$  2.71$  6.52$
|402>   Q  -1.3290  15.41$  3.53$  6.4$
|403>   Q  0.6645  15.67$  9.59$  19.39$
|404>   Q  0.6645  15.48$  8.76$  20.75$
|405>   Q  -1.3290  15.39$  9.42$  20.19$
|406>   Q  0.6645  20.2$  8.58$  5.86$
|407>   Q  0.6645  18.68$  8.27$  6.12$
|408>   Q  -1.3290  19.45$  8.63$  6.3$
|409>   Q  0.6645  4.93$  0.95$  9.63$
|410>   Q  0.6645  6.16$  2.05$  9.98$
|411>   Q  -1.3290  5.58$  1.55$  9.52$
|412>   Q  0.6645  3.31$  6.92$  12.57$
|413>   Q  0.6645  3.13$  5.51$  12.42$
|414>   Q  -1.3290  3.58$  6.17$  12.54$
|415>   Q  0.6645  17.29$  13.31$  8.89$
|416>   Q  0.6645  18.68$  13.88$  8.79$
|417>   Q  -1.3290  17.84$  13.94$  8.82$
|418>   Q  0.6645  15.78$  11.3$  4.33$
|419>   Q  0.6645  16.75$  12.27$  5.08$
|420>   Q  -1.3290  16.46$  11.49$  4.8$
|421>   Q  0.6645  2.62$  14.4$  8.92$
|422>   Q  0.6645  2.66$  13.89$  10.28$
|423>   Q  -1.3290  2.95$  14$  9.53$
|424>   Q  0.6645  8.86$  20.8$  10.33$
|425>   Q  0.6645  8.01$  19.73$  9.76$
|426>   Q  -1.3290  8.63$  20.01$  10.2$
|427>   Q  0.6645  15.69$  1.93$  14.01$
|428>   Q  0.6645  16.55$  2.79$  15.04$
|429>   Q  -1.3290  16.36$  2.17$  14.47$
|430>   Q  0.6645  18.49$  18.66$  12.96$
|431>   Q  0.6645  18.41$  18.5$  14.44$
|432>   Q  -1.3290  18.43$  18.22$  13.65$
|433>   Q  0.6645  2.75$  9.24$  12.93$
|434>   Q  0.6645  1.63$  8.71$  12.22$
|435>   Q  -1.3290  2.22$  8.65$  12.76$
|436>   Q  0.6645  0.64$  5.29$  5.04$
|437>   Q  0.6645  1.76$  6.2$  5.7$
|438>   Q  -1.3290  1.45$  5.52$  5.29$
|439>   Q  0.6645  8.02$  16.83$  6.17$
|440>   Q  0.6645  6.86$  17.61$  5.56$
|441>   Q  -1.3290  7.46$  17.46$  6.12$
|442>   Q  0.6645  7.93$  18.28$  15.18$
|443>   Q  0.6645  8.48$  18.37$  16.69$
|444>   Q  -1.3290  8.23$  17.98$  15.93$
|445>   Q  0.6645  14.28$  2.91$  11.12$
|446>   Q  0.6645  15.13$  3.4$  12.28$
|447>   Q  -1.3290  15$  2.99$  11.58$
|448>   Q  0.6645  3.71$  15.07$  16.44$
|449>   Q  0.6645  2.44$  14.36$  15.96$
|450>   Q  -1.3290  2.91$  15.05$  16.14$
|451>   Q  0.6645  10.14$  15.58$  19.09$
|452>   Q  0.6645  10.78$  15.1$  20.48$
|453>   Q  -1.3290  10.51$  15.7$  19.89$
|454>   Q  0.6645  8.95$  18.53$  6.15$
|455>   Q  0.6645  9.77$  19.89$  6.11$
|456>   Q  -1.3290  9.64$  19.08$  6.04$
|457>   Q  0.6645  14.84$  17.45$  17.73$
|458>   Q  0.6645  15.34$  17.63$  19.12$
|459>   Q  -1.3290  15.35$  17.78$  18.31$
|460>   Q  0.6645  7.55$  10.87$  17.52$
|461>   Q  0.6645  8.01$  9.41$  17.91$
|462>   Q  -1.3290  7.65$  10.19$  18.03$
|463>   Q  0.6645  13.64$  20.1$  9.24$
|464>   Q  0.6645  14.61$  21.07$  9.97$
|465>   Q  -1.3290  13.83$  20.79$  9.7$
|466>   Q  0.6645  16.3$  6.9$  16.07$
|467>   Q  0.6645  16.32$  7.95$  14.8$
|468>   Q  -1.3290  16.54$  7.25$  15.29$
|469>   Q  0.6645  16.93$  6.3$  8.24$
|470>   Q  0.6645  17.62$  5.79$  7.09$
|471>   Q  -1.3290  17.25$  5.69$  7.84$
|472>   Q  0.6645  9.94$  3.07$  7.82$
|473>   Q  0.6645  8.5$  2.63$  8.09$
|474>   Q  -1.3290  9.14$  3.18$  8.03$
|475>   Q  0.6645  4.82$  15.96$  8.24$
|476>   Q  0.6645  5.89$  14.83$  7.94$
|477>   Q  -1.3290  5.24$  15.38$  7.77$
|478>   Q  0.6645  3.25$  17.75$  15.18$
|479>   Q  0.6645  3.31$  16.69$  14.1$
|480>   Q  -1.3290  3.22$  17.46$  14.39$
|481>   Q  0.6645  9.81$  6.52$  5.25$
|482>   Q  0.6645  11.28$  6.67$  4.77$
|483>   Q  -1.3290  10.63$  6.72$  5.33$
|484>   Q  0.6645  18.71$  17.15$  5.37$
|485>   Q  0.6645  17.31$  16.36$  5.31$
|486>   Q  -1.3290  18.05$  16.66$  5.02$
|487>   Q  0.6645  4.32$  18.78$  12.79$
|488>   Q  0.6645  5.08$  18.73$  11.48$
|489>   Q  -1.3290  4.73$  19.12$  12.15$
|490>   Q  0.6645  18.76$  6.43$  15.74$
|491>   Q  0.6645  18.91$  5.79$  14.45$
|492>   Q  -1.3290  19.21$  6.18$  15.07$
|493>   Q  0.6645  7.64$  9.34$  7.39$
|494>   Q  0.6645  6.83$  9.28$  6.12$
|495>   Q  -1.3290  7.44$  9.58$  6.61$
|496>   Q  0.6645  21.12$  13.25$  17.61$
|497>   Q  0.6645  20.84$  14.34$  16.49$
|498>   Q  -1.3290  21.3$  13.94$  17.11$
|499>   Q  0.6645  3.89$  10.71$  16.76$
|500>   Q  0.6645  4.24$  10.57$  15.2$
|501>   Q  -1.3290  4.39$  10.58$  16.06$
|502>   Q  0.6645  15.51$  14.88$  16.44$
|503>   Q  0.6645  14.34$  15.04$  17.4$
|504>   Q  -1.3290  14.68$  14.9$  16.64$
|505>   Q  0.6645  13.06$  17.69$  13.84$
|506>   Q  0.6645  13.9$  18.12$  12.62$
|507>   Q  -1.3290  13.4$  18.26$  13.27$
|508>   Q  0.6645  11.99$  3.46$  10.43$
|509>   Q  0.6645  12.14$  2.2$  9.69$
|510>   Q  -1.3290  12.41$  2.85$  10.09$
|511>   Q  0.6645  14.63$  21.56$  14.21$
|512>   Q  0.6645  14.95$  20.03$  13.93$
|513>   Q  -1.3290  14.79$  20.72$  14.41$
|514>   Q  0.6645  17.46$  4.18$  9.14$
|515>   Q  0.6645  16.71$  3.19$  10.15$
|516>   Q  -1.3290  17.33$  3.46$  9.61$
|517>   Q  0.6645  20.46$  6.5$  10.77$
|518>   Q  0.6645  20.71$  7.21$  12.21$
|519>   Q  -1.3290  20.53$  6.57$  11.63$
|520>   Q  0.6645  12.13$  4.54$  4.32$
|521>   Q  0.6645  13.29$  4.1$  5.18$
|522>   Q  -1.3290  12.92$  4.24$  4.44$
|523>   Q  0.6645  1.97$  11.62$  9.21$
|524>   Q  0.6645  1.75$  10.93$  7.84$
|525>   Q  -1.3290  1.6$  11.08$  8.69$
|526>   Q  0.6645  16.68$  9.53$  5.32$
|527>   Q  0.6645  16.19$  8.62$  6.45$
|528>   Q  -1.3290  16.43$  8.81$  5.66$
|529>   Q  0.6645  19.46$  9.02$  13.52$
|530>   Q  0.6645  18.13$  8.33$  13.55$
|531>   Q  -1.3290  18.65$  8.98$  13.71$
|532>   Q  0.6645  19.73$  14.14$  11.86$
|533>   Q  0.6645  18.79$  12.87$  12.14$
|534>   Q  -1.3290  19.52$  13.3$  11.94$
|535>   Q  0.6645  7.21$  2.63$  14.22$
|536>   Q  0.6645  6.68$  1.53$  13.26$
|537>   Q  -1.3290  7.3$  2.01$  13.64$
|538>   Q  0.6645  8.71$  10$  3.28$
|539>   Q  0.6645  8.63$  9.25$  4.51$
|540>   Q  -1.3290  8.82$  9.32$  3.73$
|541>   Q  0.6645  12.91$  12.73$  17.88$
|542>   Q  0.6645  13.07$  12.45$  19.3$
|543>   Q  -1.3290  13.25$  12.85$  18.6$
|544>   Q  0.6645  10.13$  18.82$  10.77$
|545>   Q  0.6645  11.15$  18.63$  11.87$
|546>   Q  -1.3290  10.66$  18.37$  11.27$
|547>   Q  0.6645  12.79$  18.22$  10.01$
|548>   Q  0.6645  14.29$  18.26$  9.79$
|549>   Q  -1.3290  13.48$  18.24$  9.55$
|550>   Q  0.6645  0.47$  5.55$  12.31$
|551>   Q  0.6645  1.13$  4.19$  12.73$
|552>   Q  -1.3290  1.1$  5.04$  12.58$
|553>   Q  0.6645  17.41$  7.69$  11.49$
|554>   Q  0.6645  18.15$  6.6$  12.01$
|555>   Q  -1.3290  17.58$  7.16$  12.08$
|556>   Q  0.6645  17.3$  11.03$  6.57$
|557>   Q  0.6645  18.3$  10.01$  6.98$
|558>   Q  -1.3290  17.81$  10.68$  7.12$
|559>   Q  0.6645  13.94$  13.07$  4.56$
|560>   Q  0.6645  12.77$  12.32$  3.82$
|561>   Q  -1.3290  13.36$  12.48$  4.41$
|562>   Q  0.6645  17.91$  12.02$  16.28$
|563>   Q  0.6645  16.98$  12.9$  17.02$
|564>   Q  -1.3290  17.38$  12.68$  16.36$
|565>   Q  0.6645  20.55$  14.25$  7.14$
|566>   Q  0.6645  20.52$  14.37$  5.53$
|567>   Q  -1.3290  20.47$  14.66$  6.35$
|568>   Q  0.6645  11.12$  3.06$  16.24$
|569>   Q  0.6645  9.52$  2.67$  16.09$
|570>   Q  -1.3290  10.22$  3.15$  16.26$
|571>   Q  0.6645  17.07$  15.56$  7.55$
|572>   Q  0.6645  15.56$  15.99$  7.05$
|573>   Q  -1.3290  16.45$  16.02$  7.13$
|574>   Q  0.6645  9.54$  16.34$  16.45$
|575>   Q  0.6645  10.44$  15.11$  16.43$
|576>   Q  -1.3290  9.99$  15.71$  16.81$
|577>   Q  0.6645  10.28$  16.35$  11.32$
|578>   Q  0.6645  8.88$  15.76$  11.67$
|579>   Q  -1.3290  9.72$  15.75$  11.54$
|580>   Q  0.6645  11.88$  10.19$  19.57$
|581>   Q  0.6645  13.34$  9.58$  19.63$
|582>   Q  -1.3290  12.48$  9.58$  19.56$
|583>   Q  0.6645  5.27$  16.24$  17.89$
|584>   Q  0.6645  4.42$  15.08$  18.5$
|585>   Q  -1.3290  4.86$  15.47$  17.91$
|586>   Q  0.6645  6.81$  18.98$  7.75$
|587>   Q  0.6645  6.04$  19.48$  8.92$
|588>   Q  -1.3290  6.65$  19.54$  8.36$
|589>   Q  0.6645  11.72$  15.97$  4.09$
|590>   Q  0.6645  11.73$  16.91$  2.88$
|591>   Q  -1.3290  11.77$  16.17$  3.28$
|592>   Q  0.6645  10.98$  20.3$  15.39$
|593>   Q  0.6645  11.08$  20.76$  13.94$
|594>   Q  -1.3290  10.66$  20.47$  14.63$
|595>   Q  0.6645  17.62$  3.93$  17.13$
|596>   Q  0.6645  16.16$  4.15$  16.98$
|597>   Q  -1.3290  16.86$  3.72$  16.89$
|598>   Q  0.6645  3.32$  8.54$  2.38$
|599>   Q  0.6645  4.38$  9.53$  2.28$
|600>   Q  -1.3290  3.85$  9$  1.94$
|601>   Q  0.6645  16.07$  14.54$  11.64$
|602>   Q  0.6645  16.96$  15.05$  10.49$
|603>   Q  -1.3290  16.31$  15.09$  11.07$
|604>   Q  0.6645  9.84$  11.75$  6.6$
|605>   Q  0.6645  8.53$  11.13$  6.56$
|606>   Q  -1.3290  9.04$  11.74$  6.44$
|607>   Q  0.6645  18.19$  5.87$  4.74$
|608>   Q  0.6645  17.31$  6.98$  5.29$
|609>   Q  -1.3290  17.91$  6.39$  5.32$
|610>   Q  0.6645  4.55$  10.67$  7.76$
|611>   Q  0.6645  4.58$  12.07$  8.25$
|612>   Q  -1.3290  4.43$  11.5$  7.68$
|613>   Q  0.6645  20.86$  15.93$  9.96$
|614>   Q  0.6645  21.87$  14.79$  10.44$
|615>   Q  -1.3290  21.36$  15.2$  9.88$
|616>   Q  0.6645  7.78$  11.07$  0.19$
|617>   Q  0.6645  7.79$  9.71$  0.79$
|618>   Q  -1.3290  7.65$  10.54$  0.82$
|619>   Q  0.6645  2.62$  6.15$  15.92$
|620>   Q  0.6645  2.05$  5.74$  14.59$
|621>   Q  -1.3290  2.07$  5.8$  15.42$
|622>   Q  0.6645  4.57$  17.5$  9.68$
|623>   Q  0.6645  6.11$  17.36$  10.03$
|624>   Q  -1.3290  5.39$  17.74$  9.74$
|625>   Q  0.6645  8.31$  14.4$  18.38$
|626>   Q  0.6645  6.83$  14.87$  18.4$
|627>   Q  -1.3290  7.47$  14.34$  18.44$
|628>   Q  0.6645  5.88$  3.16$  5.81$
|629>   Q  0.6645  6.64$  1.88$  5.51$
|630>   Q  -1.3290  6.43$  2.68$  5.43$
|631>   Q  0.6645  18.44$  9.91$  15.36$
|632>   Q  0.6645  18.73$  9.9$  16.95$
|633>   Q  -1.3290  18.6$  10.26$  16.17$
|634>   Q  0.6645  4.92$  11.15$  10.69$
|635>   Q  0.6645  3.97$  9.86$  10.58$
|636>   Q  -1.3290  4.27$  10.64$  10.86$
|637>   Q  0.6645  7.23$  12.73$  17.13$
|638>   Q  0.6645  6.58$  11.85$  16.04$
|639>   Q  -1.3290  7.24$  12.19$  16.46$
|640> *
|641> 
|642>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.780000   10.950000   10.800000
  H     12.940000   10.390000    9.970000
  H     13.120000   10.290000   11.660000
  C     11.340000   11.360000   10.800000
  H     11.200000   12.060000   11.610000
  H     11.290000   11.880000    9.840000
  C     10.360000   10.160000   10.980000
  H     10.350000    9.990000   12.040000
  H     10.610000    9.300000   10.350000
  C      8.930000   10.560000   10.790000
  H      8.810000   10.960000    9.750000
  H      8.630000   11.410000   11.480000
  O      8.060000    9.470000   10.810000
  H      8.020000    9.320000   11.750000
  O     13.770000   12.030000   10.700000
  H     13.720000   12.490000   11.580000
  O     13.380000   13.050000   13.260000
  H     14.290000   13.350000   13.380000
  H     12.750000   13.830000   13.120000
  O      9.260000    6.620000   12.530000
  H      9.050000    6.900000   13.480000
  H      8.390000    6.430000   12.190000
  O     13.350000    7.540000    9.170000
  H     13.100000    7.730000   10.070000
  H     12.760000    6.840000    8.850000
  O     12.680000   13.610000    8.560000
  H     12.540000   12.930000    7.940000
  H     13.190000   13.150000    9.260000
  O     11.880000    7.480000   11.710000
  H     12.440000    6.810000   12.080000
  H     10.940000    7.300000   12.030000
  O      7.390000   13.490000    8.110000
  H      7.390000   13.100000    7.180000
  H      8.340000   13.360000    8.250000
  O     11.260000    9.040000    7.770000
  H     10.930000    8.440000    7.090000
  H     11.860000    8.510000    8.260000
  O     10.000000   14.020000    9.020000
  H     10.000000   14.730000    9.620000
  H     10.930000   13.930000    8.850000
  O      7.410000    9.510000   13.680000
  H      7.640000   10.460000   13.680000
  H      6.450000    9.500000   13.700000
  O      6.360000    6.200000   11.490000
  H      5.500000    6.080000   11.900000
  H      6.670000    5.530000   10.890000
  O     10.450000    4.580000   10.860000
  H     10.170000    5.420000   11.230000
  H     10.530000    4.830000    9.900000
  O     10.510000    4.220000   13.780000
  H     10.240000    3.960000   14.630000
  H      9.710000    4.470000   13.260000
  O     12.730000    9.170000   14.220000
  H     12.610000    8.370000   13.680000
  H     12.960000    9.020000   15.190000
  O     16.070000   13.360000   13.340000
  H     16.390000   13.440000   14.260000
  H     16.410000   12.460000   13.210000
  O      8.220000    7.220000   15.090000
  H      7.480000    6.610000   15.170000
  H      7.940000    8.110000   14.780000
  O     14.220000   12.140000   15.610000
  H     13.680000   12.440000   14.860000
  H     14.360000   12.980000   16.080000
  O      8.780000    8.160000    8.730000
  H      8.610000    8.540000    9.600000
  H      9.650000    8.450000    8.490000
  O     16.100000    7.890000    8.150000
  H     16.670000    8.330000    8.790000
  H     15.190000    7.850000    8.440000
  O     11.680000    5.610000    7.870000
  H     11.030000    5.430000    7.170000
  H     11.980000    4.770000    8.160000
  O     12.640000    5.880000   13.910000
  H     11.970000    5.170000   13.900000
  H     13.030000    5.810000   14.790000
  O     10.930000   14.400000   13.640000
  H     10.360000   14.880000   12.980000
  H     11.550000   15.050000   13.960000
  O     13.330000   16.130000    7.550000
  H     13.250000   15.300000    8.060000
  H     13.340000   16.760000    8.290000
  O     11.910000   11.640000    6.780000
  H     12.260000   11.770000    5.870000
  H     11.960000   10.710000    7.090000
  O     10.450000   10.380000   15.250000
  H     11.190000    9.940000   14.720000
  H      9.650000   10.470000   14.740000
  O     16.200000   11.690000    9.620000
  H     16.450000   10.880000    9.100000
  H     15.330000   11.670000   10.100000
  Q     18.460000    7.340000   17.940000
  Q     18.850000    5.890000   18.170000
  Q     18.390000    6.520000   17.850000
  Q      0.950000    4.810000    9.160000
  Q      1.320000    3.500000    9.800000
  Q      0.800000    4.030000    9.400000
  Q      4.730000    0.620000   12.130000
  Q      4.060000    1.690000   13.030000
  Q      4.670000    1.320000   12.610000
  Q      9.130000   19.700000   13.480000
  Q      8.040000   19.510000   12.330000
  Q      8.340000   19.520000   13.140000
  Q     22.570000    7.520000   15.520000
  Q     21.060000    7.510000   15.250000
  Q     21.770000    7.860000   15.570000
  Q     21.360000   10.430000    9.740000
  Q     20.160000   11.160000   10.390000
  Q     20.560000   10.530000   10.020000
  Q      4.460000    2.570000    7.930000
  Q      3.370000    2.810000    6.800000
  Q      4.160000    2.770000    7.150000
  Q      4.410000    8.010000   16.540000
  Q      3.850000    7.300000   17.780000
  Q      4.090000    7.390000   16.980000
  Q      6.850000   13.810000   13.150000
  Q      6.080000   13.860000   11.780000
  Q      6.350000   14.150000   12.570000
  Q     13.330000   20.390000   15.800000
  Q     12.400000   20.780000   17.070000
  Q     12.670000   20.320000   16.400000
  Q     14.850000   10.770000    1.790000
  Q     13.840000   10.540000    3.050000
  Q     14.570000   10.470000    2.570000
  Q     15.240000    8.330000    2.660000
  Q     15.400000    7.800000    4.080000
  Q     15.230000    7.750000    3.270000
  Q     12.420000    0.180000    8.840000
  Q     11.230000    0.400000    7.770000
  Q     11.740000    0.590000    8.450000
  Q      4.860000   13.640000    9.750000
  Q      6.330000   13.450000    9.530000
  Q      5.620000   13.380000   10.000000
  Q      0.290000    8.740000   10.610000
  Q      1.390000    9.480000    9.810000
  Q      1.060000    8.840000   10.280000
  Q     14.020000    5.750000   17.200000
  Q     12.660000    6.460000   17.000000
  Q     13.280000    5.900000   16.840000
  Q     20.510000    6.260000    8.380000
  Q     20.070000    7.700000    8.270000
  Q     20.290000    7.030000    8.680000
  Q      6.430000    7.450000    4.680000
  Q      5.740000    8.870000    4.350000
  Q      5.910000    8.150000    4.830000
  Q      3.870000   15.610000    6.050000
  Q      3.160000   15.160000    4.660000
  Q      3.620000   15.680000    5.220000
  Q     15.590000    8.960000   17.290000
  Q     16.890000    9.580000   17.000000
  Q     16.280000    9.370000   17.510000
  Q     12.810000   18.560000   17.240000
  Q     12.080000   17.340000   17.910000
  Q     12.660000   17.730000   17.450000
  Q      6.860000    1.090000    8.110000
  Q      7.850000   -0.050000    7.730000
  Q      7.480000    0.720000    7.670000
  Q     11.960000    7.850000   18.760000
  Q     10.730000    7.390000   17.910000
  Q     11.370000    7.300000   18.440000
  Q     16.940000   13.970000   19.370000
  Q     15.480000   13.350000   19.220000
  Q     16.320000   13.430000   19.080000
  Q     11.560000   14.300000    2.620000
  Q     10.650000   13.210000    2.810000
  Q     11.310000   13.560000    2.480000
  Q     17.620000   10.630000   12.880000
  Q     17.180000   11.230000   11.420000
  Q     17.550000   11.190000   12.210000
  Q      8.320000    6.660000    7.700000
  Q      8.440000    5.090000    7.620000
  Q      8.330000    5.900000    7.330000
  Q      3.680000   11.100000   12.570000
  Q      2.690000   11.580000   13.630000
  Q      3.320000   11.080000   13.330000
  Q     17.670000   19.350000    6.820000
  Q     17.160000   18.000000    7.560000
  Q     17.170000   18.820000    7.290000
  Q     18.410000   18.720000   16.980000
  Q     16.940000   18.480000   16.770000
  Q     17.700000   18.790000   16.560000
  Q      4.860000   11.690000   18.920000
  Q      6.150000   11.040000   19.290000
  Q      5.420000   11.350000   19.440000
  Q      3.410000    2.770000   10.760000
  Q      3.650000    4.200000   10.210000
  Q      3.280000    3.430000   10.240000
  Q      9.600000    3.680000   18.070000
  Q      9.020000    4.180000   19.500000
  Q      9.510000    3.690000   18.940000
  Q     15.290000   10.670000   14.480000
  Q     14.940000    9.160000   14.130000
  Q     15.430000    9.830000   14.330000
  Q     10.580000    2.050000   13.090000
  Q      9.250000    1.370000   13.360000
  Q      9.990000    1.460000   13.000000
  Q     10.830000   17.530000    5.890000
  Q     11.640000   16.400000    6.530000
  Q     11.310000   16.840000    5.880000
  Q      8.760000   12.030000    4.370000
  Q      9.740000   11.590000    3.420000
  Q      9.130000   12.050000    3.630000
  Q      7.560000   14.770000    1.740000
  Q      7.730000   13.360000    2.200000
  Q      7.580000   13.930000    1.650000
  Q      2.290000   12.870000    5.240000
  Q      0.920000   13.190000    5.260000
  Q      1.640000   13.200000    5.580000
  Q     17.830000   15.540000   15.840000
  Q     17.190000   16.710000   15.010000
  Q     17.260000   16.110000   15.620000
  Q     20.810000   13.450000    8.820000
  Q     20.420000   12.110000    8.440000
  Q     20.370000   12.930000    8.390000
  Q      6.280000    8.540000   18.580000
  Q      6.120000    7.740000   19.810000
  Q      6.450000    7.910000   19.090000
  Q      8.680000    7.970000    2.080000
  Q      9.040000    7.810000    0.520000
  Q      8.560000    7.710000    1.280000
  Q     20.760000   18.030000    9.690000
  Q     20.130000   17.610000    8.270000
  Q     20.260000   17.600000    9.120000
  Q     13.470000    3.520000   15.600000
  Q     13.570000    2.300000   16.440000
  Q     13.300000    2.750000   15.780000
  Q     15.610000   14.220000    3.540000
  Q     16.010000   14.360000    5.020000
  Q     15.480000   14.310000    4.390000
  Q      6.260000   18.320000   18.330000
  Q      6.540000   17.700000   16.920000
  Q      6.070000   17.960000   17.570000
  Q     21.790000    8.970000   13.660000
  Q     21.420000    9.780000   12.480000
  Q     21.440000    9.110000   12.920000
  Q     20.830000   12.190000   12.660000
  Q     21.410000   11.530000   13.920000
  Q     21.370000   11.720000   13.100000
  Q     13.960000   17.430000    6.190000
  Q     15.380000   18.150000    6.070000
  Q     14.580000   17.930000    5.850000
  Q      4.320000   12.040000    5.550000
  Q      5.030000   13.140000    4.830000
  Q      4.450000   12.560000    4.910000
  Q     11.040000   11.990000   16.310000
  Q     10.750000   12.310000   17.720000
  Q     11.060000   12.480000   16.990000
  Q      4.400000    8.510000    8.240000
  Q      4.700000    8.470000    6.660000
  Q      4.290000    8.710000    7.380000
  Q      1.510000    7.020000    9.530000
  Q      1.700000    6.830000    8.120000
  Q      1.830000    6.630000    8.910000
  Q      9.980000   11.660000   20.190000
  Q      9.730000   10.750000   19.030000
  Q     10.230000   11.200000   19.540000
  Q     15.540000    5.220000   18.840000
  Q     16.620000    6.010000   18.100000
  Q     15.880000    5.630000   18.190000
  Q      9.130000    3.100000    4.170000
  Q      8.630000    3.360000    5.580000
  Q      9.230000    3.270000    5.000000
  Q      5.520000    2.870000   15.500000
  Q      6.400000    3.930000   16.120000
  Q      6.250000    3.190000   15.750000
  Q     12.860000    6.950000    2.820000
  Q     11.970000    8.050000    2.250000
  Q     12.130000    7.370000    2.690000
  Q      6.280000   14.940000    5.310000
  Q      7.550000   14.260000    4.870000
  Q      6.760000   14.270000    5.100000
  Q      9.150000   15.070000    6.680000
  Q      9.890000   15.660000    5.410000
  Q      9.230000   15.360000    5.880000
  Q     18.310000   14.280000    5.810000
  Q     17.990000   13.170000    6.690000
  Q     17.860000   13.650000    6.040000
  Q     16.260000   18.330000   11.290000
  Q     15.560000   17.020000   11.020000
  Q     15.590000   17.860000   11.150000
  Q     11.660000   10.250000    2.220000
  Q     11.280000    9.790000    3.600000
  Q     11.510000   10.360000    3.040000
  Q     19.550000   14.810000   14.360000
  Q     18.840000   13.860000   15.490000
  Q     19.390000   14.500000   15.160000
  Q     14.290000    5.150000   13.690000
  Q     15.760000    5.500000   14.020000
  Q     15.090000    4.990000   13.880000
  Q      2.360000   11.070000   18.580000
  Q      2.820000   12.520000   18.270000
  Q      2.750000   11.680000   18.140000
  Q      8.420000    7.640000   18.310000
  Q      8.710000    7.610000   16.820000
  Q      8.800000    7.900000   17.610000
  Q      1.330000    8.540000    6.070000
  Q      2.680000    8.170000    6.720000
  Q      1.870000    8.040000    6.490000
  Q     13.940000   10.180000   16.350000
  Q     12.990000    9.480000   17.300000
  Q     13.580000    9.510000   16.710000
  Q      9.090000   13.290000   14.010000
  Q      8.120000   12.790000   14.950000
  Q      8.360000   13.000000   14.200000
  Q      7.690000   17.330000   12.800000
  Q      6.670000   16.160000   12.420000
  Q      7.150000   16.880000   12.310000
  Q     19.080000   10.050000    2.640000
  Q     18.300000   10.910000    3.680000
  Q     18.840000   10.770000    3.050000
  Q      6.400000   10.770000    2.770000
  Q      5.230000   11.350000    3.490000
  Q      5.720000   10.730000    3.260000
  Q      0.790000   15.190000    8.250000
  Q      1.590000   14.710000    6.970000
  Q      1.410000   15.180000    7.660000
  Q     12.430000   16.930000   15.550000
  Q     13.390000   15.890000   15.380000
  Q     12.810000   16.410000   15.090000
  Q     12.800000   20.070000   12.920000
  Q     12.830000   21.000000   11.690000
  Q     12.500000   20.660000   12.410000
  Q     20.960000   16.210000   12.890000
  Q     19.540000   16.500000   12.920000
  Q     20.160000   16.000000   12.780000
  Q      7.710000    5.190000    3.970000
  Q      7.770000    5.870000    5.180000
  Q      7.580000    5.840000    4.390000
  Q      4.450000   14.400000   13.260000
  Q      3.410000   14.640000   14.400000
  Q      3.720000   14.690000   13.600000
  Q     11.130000    3.200000    6.080000
  Q     11.900000    2.300000    7.050000
  Q     11.670000    3.030000    6.680000
  Q      5.590000    5.770000   16.920000
  Q      6.950000    5.880000   17.570000
  Q      6.420000    5.590000   17.010000
  Q     18.060000   11.620000   21.000000
  Q     17.140000   11.740000   19.690000
  Q     17.720000   11.390000   20.210000
  Q      7.490000    2.930000   11.700000
  Q      8.520000    2.920000   10.510000
  Q      7.810000    3.100000   10.930000
  Q      4.910000    7.680000   10.430000
  Q      3.540000    7.300000    9.750000
  Q      4.210000    7.820000    9.970000
  Q     10.170000    0.520000    9.550000
  Q      9.650000    1.010000   10.870000
  Q      9.570000    0.760000   10.080000
  Q      9.280000    6.410000   20.830000
  Q     10.340000    7.120000   20.120000
  Q      9.940000    6.870000   20.820000
  Q     20.410000   11.030000   15.950000
  Q     21.380000    9.980000   15.710000
  Q     21.100000   10.760000   15.630000
  Q     17.970000    3.120000   13.580000
  Q     19.020000    3.530000   12.590000
  Q     18.630000    3.540000   13.340000
  Q     18.720000    7.720000    9.720000
  Q     18.810000    9.190000    9.790000
  Q     18.400000    8.490000    9.800000
  Q     18.380000   19.560000   10.420000
  Q     18.430000   18.150000    9.880000
  Q     18.320000   18.730000   10.500000
  Q      2.370000   16.750000    8.400000
  Q      3.080000   18.100000    8.400000
  Q      2.720000   17.410000    8.740000
  Q      1.410000   12.110000   15.730000
  Q      0.690000   13.300000   15.600000
  Q      1.330000   12.870000   15.440000
  Q      1.790000   14.310000   12.400000
  Q      0.890000   13.120000   12.050000
  Q      1.330000   13.820000   11.900000
  Q     15.870000    4.120000    6.800000
  Q     15.300000    2.710000    6.520000
  Q     15.410000    3.530000    6.400000
  Q     15.670000    9.590000   19.390000
  Q     15.480000    8.760000   20.750000
  Q     15.390000    9.420000   20.190000
  Q     20.200000    8.580000    5.860000
  Q     18.680000    8.270000    6.120000
  Q     19.450000    8.630000    6.300000
  Q      4.930000    0.950000    9.630000
  Q      6.160000    2.050000    9.980000
  Q      5.580000    1.550000    9.520000
  Q      3.310000    6.920000   12.570000
  Q      3.130000    5.510000   12.420000
  Q      3.580000    6.170000   12.540000
  Q     17.290000   13.310000    8.890000
  Q     18.680000   13.880000    8.790000
  Q     17.840000   13.940000    8.820000
  Q     15.780000   11.300000    4.330000
  Q     16.750000   12.270000    5.080000
  Q     16.460000   11.490000    4.800000
  Q      2.620000   14.400000    8.920000
  Q      2.660000   13.890000   10.280000
  Q      2.950000   14.000000    9.530000
  Q      8.860000   20.800000   10.330000
  Q      8.010000   19.730000    9.760000
  Q      8.630000   20.010000   10.200000
  Q     15.690000    1.930000   14.010000
  Q     16.550000    2.790000   15.040000
  Q     16.360000    2.170000   14.470000
  Q     18.490000   18.660000   12.960000
  Q     18.410000   18.500000   14.440000
  Q     18.430000   18.220000   13.650000
  Q      2.750000    9.240000   12.930000
  Q      1.630000    8.710000   12.220000
  Q      2.220000    8.650000   12.760000
  Q      0.640000    5.290000    5.040000
  Q      1.760000    6.200000    5.700000
  Q      1.450000    5.520000    5.290000
  Q      8.020000   16.830000    6.170000
  Q      6.860000   17.610000    5.560000
  Q      7.460000   17.460000    6.120000
  Q      7.930000   18.280000   15.180000
  Q      8.480000   18.370000   16.690000
  Q      8.230000   17.980000   15.930000
  Q     14.280000    2.910000   11.120000
  Q     15.130000    3.400000   12.280000
  Q     15.000000    2.990000   11.580000
  Q      3.710000   15.070000   16.440000
  Q      2.440000   14.360000   15.960000
  Q      2.910000   15.050000   16.140000
  Q     10.140000   15.580000   19.090000
  Q     10.780000   15.100000   20.480000
  Q     10.510000   15.700000   19.890000
  Q      8.950000   18.530000    6.150000
  Q      9.770000   19.890000    6.110000
  Q      9.640000   19.080000    6.040000
  Q     14.840000   17.450000   17.730000
  Q     15.340000   17.630000   19.120000
  Q     15.350000   17.780000   18.310000
  Q      7.550000   10.870000   17.520000
  Q      8.010000    9.410000   17.910000
  Q      7.650000   10.190000   18.030000
  Q     13.640000   20.100000    9.240000
  Q     14.610000   21.070000    9.970000
  Q     13.830000   20.790000    9.700000
  Q     16.300000    6.900000   16.070000
  Q     16.320000    7.950000   14.800000
  Q     16.540000    7.250000   15.290000
  Q     16.930000    6.300000    8.240000
  Q     17.620000    5.790000    7.090000
  Q     17.250000    5.690000    7.840000
  Q      9.940000    3.070000    7.820000
  Q      8.500000    2.630000    8.090000
  Q      9.140000    3.180000    8.030000
  Q      4.820000   15.960000    8.240000
  Q      5.890000   14.830000    7.940000
  Q      5.240000   15.380000    7.770000
  Q      3.250000   17.750000   15.180000
  Q      3.310000   16.690000   14.100000
  Q      3.220000   17.460000   14.390000
  Q      9.810000    6.520000    5.250000
  Q     11.280000    6.670000    4.770000
  Q     10.630000    6.720000    5.330000
  Q     18.710000   17.150000    5.370000
  Q     17.310000   16.360000    5.310000
  Q     18.050000   16.660000    5.020000
  Q      4.320000   18.780000   12.790000
  Q      5.080000   18.730000   11.480000
  Q      4.730000   19.120000   12.150000
  Q     18.760000    6.430000   15.740000
  Q     18.910000    5.790000   14.450000
  Q     19.210000    6.180000   15.070000
  Q      7.640000    9.340000    7.390000
  Q      6.830000    9.280000    6.120000
  Q      7.440000    9.580000    6.610000
  Q     21.120000   13.250000   17.610000
  Q     20.840000   14.340000   16.490000
  Q     21.300000   13.940000   17.110000
  Q      3.890000   10.710000   16.760000
  Q      4.240000   10.570000   15.200000
  Q      4.390000   10.580000   16.060000
  Q     15.510000   14.880000   16.440000
  Q     14.340000   15.040000   17.400000
  Q     14.680000   14.900000   16.640000
  Q     13.060000   17.690000   13.840000
  Q     13.900000   18.120000   12.620000
  Q     13.400000   18.260000   13.270000
  Q     11.990000    3.460000   10.430000
  Q     12.140000    2.200000    9.690000
  Q     12.410000    2.850000   10.090000
  Q     14.630000   21.560000   14.210000
  Q     14.950000   20.030000   13.930000
  Q     14.790000   20.720000   14.410000
  Q     17.460000    4.180000    9.140000
  Q     16.710000    3.190000   10.150000
  Q     17.330000    3.460000    9.610000
  Q     20.460000    6.500000   10.770000
  Q     20.710000    7.210000   12.210000
  Q     20.530000    6.570000   11.630000
  Q     12.130000    4.540000    4.320000
  Q     13.290000    4.100000    5.180000
  Q     12.920000    4.240000    4.440000
  Q      1.970000   11.620000    9.210000
  Q      1.750000   10.930000    7.840000
  Q      1.600000   11.080000    8.690000
  Q     16.680000    9.530000    5.320000
  Q     16.190000    8.620000    6.450000
  Q     16.430000    8.810000    5.660000
  Q     19.460000    9.020000   13.520000
  Q     18.130000    8.330000   13.550000
  Q     18.650000    8.980000   13.710000
  Q     19.730000   14.140000   11.860000
  Q     18.790000   12.870000   12.140000
  Q     19.520000   13.300000   11.940000
  Q      7.210000    2.630000   14.220000
  Q      6.680000    1.530000   13.260000
  Q      7.300000    2.010000   13.640000
  Q      8.710000   10.000000    3.280000
  Q      8.630000    9.250000    4.510000
  Q      8.820000    9.320000    3.730000
  Q     12.910000   12.730000   17.880000
  Q     13.070000   12.450000   19.300000
  Q     13.250000   12.850000   18.600000
  Q     10.130000   18.820000   10.770000
  Q     11.150000   18.630000   11.870000
  Q     10.660000   18.370000   11.270000
  Q     12.790000   18.220000   10.010000
  Q     14.290000   18.260000    9.790000
  Q     13.480000   18.240000    9.550000
  Q      0.470000    5.550000   12.310000
  Q      1.130000    4.190000   12.730000
  Q      1.100000    5.040000   12.580000
  Q     17.410000    7.690000   11.490000
  Q     18.150000    6.600000   12.010000
  Q     17.580000    7.160000   12.080000
  Q     17.300000   11.030000    6.570000
  Q     18.300000   10.010000    6.980000
  Q     17.810000   10.680000    7.120000
  Q     13.940000   13.070000    4.560000
  Q     12.770000   12.320000    3.820000
  Q     13.360000   12.480000    4.410000
  Q     17.910000   12.020000   16.280000
  Q     16.980000   12.900000   17.020000
  Q     17.380000   12.680000   16.360000
  Q     20.550000   14.250000    7.140000
  Q     20.520000   14.370000    5.530000
  Q     20.470000   14.660000    6.350000
  Q     11.120000    3.060000   16.240000
  Q      9.520000    2.670000   16.090000
  Q     10.220000    3.150000   16.260000
  Q     17.070000   15.560000    7.550000
  Q     15.560000   15.990000    7.050000
  Q     16.450000   16.020000    7.130000
  Q      9.540000   16.340000   16.450000
  Q     10.440000   15.110000   16.430000
  Q      9.990000   15.710000   16.810000
  Q     10.280000   16.350000   11.320000
  Q      8.880000   15.760000   11.670000
  Q      9.720000   15.750000   11.540000
  Q     11.880000   10.190000   19.570000
  Q     13.340000    9.580000   19.630000
  Q     12.480000    9.580000   19.560000
  Q      5.270000   16.240000   17.890000
  Q      4.420000   15.080000   18.500000
  Q      4.860000   15.470000   17.910000
  Q      6.810000   18.980000    7.750000
  Q      6.040000   19.480000    8.920000
  Q      6.650000   19.540000    8.360000
  Q     11.720000   15.970000    4.090000
  Q     11.730000   16.910000    2.880000
  Q     11.770000   16.170000    3.280000
  Q     10.980000   20.300000   15.390000
  Q     11.080000   20.760000   13.940000
  Q     10.660000   20.470000   14.630000
  Q     17.620000    3.930000   17.130000
  Q     16.160000    4.150000   16.980000
  Q     16.860000    3.720000   16.890000
  Q      3.320000    8.540000    2.380000
  Q      4.380000    9.530000    2.280000
  Q      3.850000    9.000000    1.940000
  Q     16.070000   14.540000   11.640000
  Q     16.960000   15.050000   10.490000
  Q     16.310000   15.090000   11.070000
  Q      9.840000   11.750000    6.600000
  Q      8.530000   11.130000    6.560000
  Q      9.040000   11.740000    6.440000
  Q     18.190000    5.870000    4.740000
  Q     17.310000    6.980000    5.290000
  Q     17.910000    6.390000    5.320000
  Q      4.550000   10.670000    7.760000
  Q      4.580000   12.070000    8.250000
  Q      4.430000   11.500000    7.680000
  Q     20.860000   15.930000    9.960000
  Q     21.870000   14.790000   10.440000
  Q     21.360000   15.200000    9.880000
  Q      7.780000   11.070000    0.190000
  Q      7.790000    9.710000    0.790000
  Q      7.650000   10.540000    0.820000
  Q      2.620000    6.150000   15.920000
  Q      2.050000    5.740000   14.590000
  Q      2.070000    5.800000   15.420000
  Q      4.570000   17.500000    9.680000
  Q      6.110000   17.360000   10.030000
  Q      5.390000   17.740000    9.740000
  Q      8.310000   14.400000   18.380000
  Q      6.830000   14.870000   18.400000
  Q      7.470000   14.340000   18.440000
  Q      5.880000    3.160000    5.810000
  Q      6.640000    1.880000    5.510000
  Q      6.430000    2.680000    5.430000
  Q     18.440000    9.910000   15.360000
  Q     18.730000    9.900000   16.950000
  Q     18.600000   10.260000   16.170000
  Q      4.920000   11.150000   10.690000
  Q      3.970000    9.860000   10.580000
  Q      4.270000   10.640000   10.860000
  Q      7.230000   12.730000   17.130000
  Q      6.580000   11.850000   16.040000
  Q      7.240000   12.190000   16.460000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   24.150700   20.692501   20.409042
   1 H     1.0000    0     1.008   24.453056   19.634255   18.840570
   2 H     1.0000    0     1.008   24.793207   19.445282   22.034207
   3 C     6.0000    0    12.011   21.429494   21.467289   20.409042
   4 H     1.0000    0     1.008   21.164933   22.790097   21.939720
   5 H     1.0000    0     1.008   21.335008   22.449946   18.594905
   6 C     6.0000    0    12.011   19.577563   19.199618   20.749193
   7 H     1.0000    0     1.008   19.558665   18.878364   22.752303
   8 H     1.0000    0     1.008   20.049994   17.574453   19.558665
   9 C     6.0000    0    12.011   16.875254   19.955508   20.390145
  10 H     1.0000    0     1.008   16.648487   20.711398   18.424830
  11 H     1.0000    0     1.008   16.308337   21.561775   21.694056
  12 O     8.0000    0    15.999   15.231193   17.895706   20.427940
  13 H     1.0000    0     1.008   15.155604   17.612248   22.204282
  14 O     8.0000    0    15.999   26.021529   22.733405   20.220070
  15 H     1.0000    0     1.008   25.927043   23.602679   21.883029
  16 O     8.0000    0    15.999   25.284536   24.660926   25.057769
  17 H     1.0000    0     1.008   27.004186   25.227844   25.284536
  18 H     1.0000    0     1.008   24.094008   26.134912   24.793207
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 337 Q     0.6645    0     0.000   34.128454   21.958618   39.684249
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 349 Q     0.6645    0     0.000   17.536659   12.113145   39.362995
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 368 Q     0.6645    0     0.000    1.303911   25.133358   29.479728
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 491 Q     0.6645    0     0.000   39.136228   13.624925   23.073556
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 500 Q     0.6645    0     0.000   30.594666   16.289439   12.188734
 501 Q    -1.3290    0     0.000   31.048200   16.648487   10.695850
 502 Q     0.6645    0     0.000   36.774071   17.045330   25.549097
 503 Q     0.6645    0     0.000   34.260735   15.741419   25.605789
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 506 Q     0.6645    0     0.000   35.507954   24.320775   22.941275
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 508 Q     0.6645    0     0.000   13.624925    4.969980   26.871906
 509 Q     0.6645    0     0.000   12.623371    2.891281   25.057769
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 511 Q     0.6645    0     0.000   16.459515   18.897261    6.198302
 512 Q     0.6645    0     0.000   16.308337   17.479967    8.522665
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 514 Q     0.6645    0     0.000   24.396364   24.056214   33.788303
 515 Q     0.6645    0     0.000   24.698721   23.527090   36.471714
 516 Q    -1.3290    0     0.000   25.038871   24.282981   35.148906
 517 Q     0.6645    0     0.000   19.142926   35.564646   20.352350
 518 Q     0.6645    0     0.000   21.070446   35.205598   22.431049
 519 Q    -1.3290    0     0.000   20.144481   34.714269   21.297214
 520 Q     0.6645    0     0.000   24.169597   34.430810   18.916159
 521 Q     0.6645    0     0.000   27.004186   34.506399   18.500419
 522 Q    -1.3290    0     0.000   25.473508   34.468605   18.046885
 523 Q     0.6645    0     0.000    0.888171   10.487980   23.262529
 524 Q     0.6645    0     0.000    2.135391    7.917953   24.056214
 525 Q    -1.3290    0     0.000    2.078699    9.524220   23.772755
 526 Q     0.6645    0     0.000   32.900132   14.531994   21.712953
 527 Q     0.6645    0     0.000   34.298529   12.472192   22.695611
 528 Q    -1.3290    0     0.000   33.221385   13.530439   22.827892
 529 Q     0.6645    0     0.000   32.692262   20.843679   12.415501
 530 Q     0.6645    0     0.000   34.581988   18.916159   13.190288
 531 Q    -1.3290    0     0.000   33.656022   20.182275   13.454850
 532 Q     0.6645    0     0.000   26.342782   24.698721    8.617151
 533 Q     0.6645    0     0.000   24.131803   23.281426    7.218754
 534 Q    -1.3290    0     0.000   25.246741   23.583782    8.333692
 535 Q     0.6645    0     0.000   33.844995   22.714508   30.764741
 536 Q     0.6645    0     0.000   32.087550   24.377467   32.163139
 537 Q    -1.3290    0     0.000   32.843440   23.961727   30.915920
 538 Q     0.6645    0     0.000   38.833872   26.928597   13.492645
 539 Q     0.6645    0     0.000   38.777180   27.155365   10.450186
 540 Q    -1.3290    0     0.000   38.682694   27.703385   11.999761
 541 Q     0.6645    0     0.000   21.013755    5.782562   30.689152
 542 Q     0.6645    0     0.000   17.990193    5.045569   30.405693
 543 Q    -1.3290    0     0.000   19.313001    5.952637   30.726947
 544 Q     0.6645    0     0.000   32.257625   29.404139   14.267432
 545 Q     0.6645    0     0.000   29.404139   30.216721   13.322569
 546 Q    -1.3290    0     0.000   31.085995   30.273413   13.473747
 547 Q     0.6645    0     0.000   18.027987   30.878125   31.085995
 548 Q     0.6645    0     0.000   19.728741   28.553762   31.048200
 549 Q    -1.3290    0     0.000   18.878364   29.687598   31.766296
 550 Q     0.6645    0     0.000   19.426385   30.897022   21.391700
 551 Q     0.6645    0     0.000   16.780768   29.782084   22.053104
 552 Q    -1.3290    0     0.000   18.368138   29.763187   21.807440
 553 Q     0.6645    0     0.000   22.449946   19.256309   36.981940
 554 Q     0.6645    0     0.000   25.208947   18.103576   37.095324
 555 Q    -1.3290    0     0.000   23.583782   18.103576   36.963043
 556 Q     0.6645    0     0.000    9.958857   30.689152   33.807201
 557 Q     0.6645    0     0.000    8.352590   28.497070   34.959933
 558 Q    -1.3290    0     0.000    9.184069   29.234063   33.844995
 559 Q     0.6645    0     0.000   12.869035   35.867002   14.645378
 560 Q     0.6645    0     0.000   11.413946   36.811865   16.856357
 561 Q    -1.3290    0     0.000   12.566679   36.925249   15.798110
 562 Q     0.6645    0     0.000   22.147590   30.178926    7.728980
 563 Q     0.6645    0     0.000   22.166488   31.955269    5.442411
 564 Q    -1.3290    0     0.000   22.242077   30.556872    6.198302
 565 Q     0.6645    0     0.000   20.749193   38.361441   29.082885
 566 Q     0.6645    0     0.000   20.938166   39.230715   26.342782
 567 Q    -1.3290    0     0.000   20.144481   38.682694   27.646693
 568 Q     0.6645    0     0.000   33.296974    7.426624   32.371009
 569 Q     0.6645    0     0.000   30.537974    7.842363   32.087550
 570 Q    -1.3290    0     0.000   31.860783    7.029781   31.917474
 571 Q     0.6645    0     0.000    6.273891   16.138261    4.497548
 572 Q     0.6645    0     0.000    8.277000   18.009090    4.308576
 573 Q    -1.3290    0     0.000    7.275446   17.007535    3.666069
 574 Q     0.6645    0     0.000   30.367899   27.476618   21.996412
 575 Q     0.6645    0     0.000   32.049755   28.440378   19.823227
 576 Q    -1.3290    0     0.000   30.821433   28.515967   20.919268
 577 Q     0.6645    0     0.000   18.594905   22.204282   12.472192
 578 Q     0.6645    0     0.000   16.119364   21.032652   12.396603
 579 Q    -1.3290    0     0.000   17.083124   22.185385   12.169836
 580 Q     0.6645    0     0.000   34.374118   11.092692    8.957302
 581 Q     0.6645    0     0.000   32.711159   13.190288    9.996651
 582 Q    -1.3290    0     0.000   33.844995   12.075350   10.053343
 583 Q     0.6645    0     0.000    8.598254   20.163378   14.664275
 584 Q     0.6645    0     0.000    8.654946   22.808994   15.590241
 585 Q    -1.3290    0     0.000    8.371487   21.731851   14.513097
 586 Q     0.6645    0     0.000   39.419687   30.103337   18.821672
 587 Q     0.6645    0     0.000   41.328311   27.949050   19.728741
 588 Q    -1.3290    0     0.000   40.364550   28.723837   18.670494
 589 Q     0.6645    0     0.000   14.702069   20.919268    0.359048
 590 Q     0.6645    0     0.000   14.720967   18.349241    1.492884
 591 Q    -1.3290    0     0.000   14.456405   19.917713    1.549575
 592 Q     0.6645    0     0.000    4.951082   11.621816   30.084440
 593 Q     0.6645    0     0.000    3.873939   10.847028   27.571104
 594 Q    -1.3290    0     0.000    3.911733   10.960412   29.139577
 595 Q     0.6645    0     0.000    8.636048   33.070207   18.292549
 596 Q     0.6645    0     0.000   11.546227   32.805646   18.953953
 597 Q    -1.3290    0     0.000   10.185624   33.523742   18.405933
 598 Q     0.6645    0     0.000   15.703624   27.212056   34.733166
 599 Q     0.6645    0     0.000   12.906829   28.100228   34.770961
 600 Q    -1.3290    0     0.000   14.116254   27.098673   34.846550
 601 Q     0.6645    0     0.000   11.111590    5.971535   10.979309
 602 Q     0.6645    0     0.000   12.547782    3.552685   10.412391
 603 Q    -1.3290    0     0.000   12.150939    5.064466   10.261213
 604 Q     0.6645    0     0.000   34.846550   18.727186   29.026193
 605 Q     0.6645    0     0.000   35.394570   18.708289   32.030858
 606 Q    -1.3290    0     0.000   35.148906   19.388590   30.556872
 607 Q     0.6645    0     0.000    9.297453   21.070446   20.201172
 608 Q     0.6645    0     0.000    7.502213   18.632700   19.993302
 609 Q    -1.3290    0     0.000    8.069131   20.106686   20.522426
 610 Q     0.6645    0     0.000   13.662720   24.056214   32.371009
 611 Q     0.6645    0     0.000   12.434398   22.393255   30.311207
 612 Q    -1.3290    0     0.000   13.681617   23.035762   31.104892

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.013952661617     0.00000000     0.00000000
 H      1   2   0     1.136133794938   104.57017463     0.00000000
 C      1   2   3     1.497230777135   107.63824770   235.44679480
 H      4   1   2     1.079675877289   107.59300311   187.29051087
 H      4   1   2     1.092931836850   100.03723173   302.32865681
 C      4   1   2     1.559743568668   113.17942122    66.41174821
 H      7   4   1     1.073592101312   103.98218982    81.65220903
 H      7   4   1     1.094988584415   113.22869345   314.29118914
 C      7   4   1     1.496996993985   112.33172103   187.85981970
 H     10   7   4     1.120714058090   108.38682232    60.34784060
 H     10   7   4     1.135165186217   112.04788020   304.25005883
 O     10   7   4     1.394775967674   112.65650985   173.68788043
 H     13  10   7     0.952732911156    99.40281731    77.94652293
 O      1   2   3     1.468502638745   104.12615351   111.13549401
 H     15   1   2     0.994233373007   104.24626461   189.16751104
 O     16  15   1     1.803219343286   167.90149823     3.42410946
 H     17  16  15     0.965660395791    91.98121997   145.45298350
 H     17  16  15     1.012373448881   103.16577641   257.93568884
 O     14  13  10     3.071807285622   111.83691424   245.62295945
 H     20  14  13     1.012422836566    84.91957649   177.78266385
 H     20  14  13     0.953205119583    73.51254373   281.44765220
 O      2   1   3     2.988410948983   140.12970334    19.31662223
 H     23   2   1     0.953205119583    61.39052899     8.32238355
 H     23   2   1     0.969793792515   133.88690763    95.05300318
 O      6   4   1     2.561913347481   137.33445752   314.17790102
 H     26   6   4     0.930806102258    75.98756235   129.97161764
 H     26   6   4     0.980663041008    66.96934063    19.94894275
 O     24  23   2     2.059247435351   152.02333960   126.36344087
 H     29  24  23     0.948367017562    92.67370610    93.85210678
 H     29  24  23     1.009158064923   145.69413165   326.85081321
 O     11  10   7     3.332701606805   140.64438918   224.60725154
 H     32  11  10     1.008464178838    99.21992457   198.42290883
 H     32  11  10     0.969020123630    53.79635866   109.37857846
 O      9   7   4     2.673293848420   133.40644973   313.59374971
 H     35   9   7     0.965038859321   131.09946985   228.33741062
 H     35   9   7     0.938616002421    72.93356116   134.95943203
 O     34  32  11     1.945276329985   148.02405504   242.05958075
 H     38  34  32     0.929569792969   120.97309460    10.96397068
 H     38  34  32     0.949684158023   137.10918728   205.46156892
 O     14  13  10     2.033002705360   159.15241348    85.92590097
 H     41  14  13     0.977445650663    91.15917161   300.72796588
 H     41  14  13     0.960260381355   108.58835150    46.13812985
 O     22  20  14     2.159583293138   174.14854184   331.38444699
 H     44  22  20     0.960260381355   135.78802603   288.87830652
 H     44  22  20     0.951314879522    88.46035807   158.25329738
 O     20  14  13     2.892507562652   129.74530399   359.51197166
 H     47  20  14     0.959635347411    16.26185593    35.41823714
 H     47  20  14     0.995238664844   114.38211653     5.38979905
 O     48  47  20     2.838679270365    86.63911177    35.52812664
 H     50  48  47     0.928977932999   154.88214711   234.56500075
 H     50  48  47     0.986356933366    47.32265640   252.92425447
 O      3   1   2     2.821364917908   151.17198033   225.87252915
 H     53   3   1     0.972625313263    80.78170167   109.76832027
 H     53   3   1     1.008117056695   154.23491296   243.33258957
 O     18  17  16     1.780477464053   160.23044916   315.28706132
 H     56  18  17     0.977343337830   107.85700099   239.70960381
 H     56  18  17     0.970824391947   110.36048197   342.26306502
 O     21  20  14     1.839402076763   164.37118796    84.11189752
 H     59  21  20     0.962340895941   108.02720119    22.99210671
 H     59  21  20     0.983158176490    90.57346695   269.16536647
 O     18  17  16     2.538089832926    86.27808130   227.17153371
 H     62  18  17     0.971648084442    35.89873571   350.04437078
 H     62  18  17     0.972676719162    90.50827287   242.25413027
 O     13  10   7     2.561425384430   102.28070636   295.20746517
 H     65  13  10     0.964468765694    10.40378912    97.87584290
 H     65  13  10     0.947945146092   107.88537600    18.75931347
 O     23   2   1     2.953878805909    96.15198948   243.75181656
 H     68  23   2     0.963379468330   112.05820250    51.59062659
 H     68  23   2     0.955928867647     5.14978916   316.91471677
 O     25  23   2     1.907799779851   168.31054144    88.37041483
 H     71  25  23     0.972059668950   150.20827632   315.46154226
 H     71  25  23     0.937923237797   103.73984888   126.56255120
 O     30  29  24     2.062474242263   136.21903071   165.87452980
 H     74  30  29     0.976268405716   104.61326726    83.34407145
 H     74  30  29     0.965090669316   151.75664896   268.32426223
 O     19  17  16     1.976790327779   139.35199392   121.92395834
 H     77  19  17     0.995439601382   119.46056667   218.09179932
 H     77  19  17     0.953572231139    71.71215427   120.32091934
 O     26   6   4     2.791594526431   156.44477846   256.63907787
 H     80  26   6     0.977445650663    12.99974505    99.39433321
 H     80  26   6     0.971905345185   108.18407598    53.99862095
 O     27  26   6     1.845697700058   168.68589486    56.26001095
 H     83  27  26     0.983615778645   111.56896407   125.39951055
 H     83  27  26     0.981580358402   116.50788600   258.00415948
 O     53   3   1     2.779100573927   106.07273945   353.59883016
 H     86  53   3     1.010989614190    10.16968482    39.14746704
 H     86  53   3     0.952995278058   122.10528520    47.09112979
 O     15   1   2     2.680839420778   123.04086439   326.24882457
 H     89  15   1     0.994484791236   122.80707322    11.93366594
 H     89  15   1     0.993830971544     9.76500290   314.98445511
 Q     55  53   3     6.374550964578   130.62858579   309.45095116
 Q     92  55  53     1.519045753096   122.57511275   270.38468879
 Q     92  55  53     0.827888881433    98.11650487   275.22707950
 Q     45  44  22     5.461043856260   124.12633557   190.00550773
 Q     95  45  44     1.504194136407    77.53240999   103.69171100
 Q     95  45  44     0.829759001156   102.95027714   110.09207020
 Q     96  95  45     5.035017378322   149.50041451   344.44768652
 Q     98  96  95     1.550419298126    65.24127436    77.53200233
 Q     99  98  96     0.827888881433    22.87824787   247.68798178
 Q     78  77  19     4.999529977908   122.64624590   248.76873325
 Q    101  78  77     1.595838337677    88.92201957   192.58602344
 Q    102 101  78     0.863828686720    23.89254688    90.32477472
 Q     92  55  53     4.772934108072   120.95037486    13.87456121
 Q    104  92  55     1.533981746958    40.65499698   342.66642371
 Q    105 104  92     0.853814968245    27.47635605    64.04101234
 Q     90  89  15     4.971941270771   104.75378152   208.13007067
 Q    107  90  89     1.547707982793    41.03489389    17.16969172
 Q    108 107  90     0.832946576918    23.70373909    38.98331994
 Q     96  95  45     3.771127152457   102.04047585   291.02148795
 Q    110  96  95     1.588269498542    75.17337593   305.55391695
 Q    110  96  95     0.859302042358    95.85550987   315.68080838
 Q     60  59  21     3.641675438586   115.83847030   221.42974834
 Q    113  60  59     1.534698667491   115.70379806   236.12890694
 Q    113  60  59     0.824863625092   103.81321435   215.10242452
 Q     12  10   7     3.423054191800   163.53032173   183.87710581
 Q    116  12  10     1.572354921765    81.48114296   326.69357285
 Q    116  12  10     0.837854402626   104.89871299   318.68037773
 Q    101  78  77     4.847525141760    88.39170006    29.89850643
 Q    119 101  78     1.621696642409    84.96085727   243.21044108
 Q    120 119 101     0.856387762640    22.68095981    47.64790427
 Q     84  83  27     4.935027862130   157.64325513   113.68454157
 Q    122  84  83     1.631134574460    20.76712655    48.77812046
 Q    123 122  84     0.876470193446    21.95072415   252.96876799
 Q    124 123 122     2.244237064127   107.62861575   222.78254005
 Q    125 124 123     1.524106295506   113.59677940   306.23711336
 Q    126 125 124     0.829156197589    24.39463717   148.20122749
 Q     73  71  25     4.660911927939   163.19109282   173.61513457
 Q    128  73  71     1.615363736129    72.52421097     4.61811049
 Q    129 128  73     0.870976463517    23.24871983   328.65789008
 Q    117 116  12     2.378592020503   172.67879165    57.57387539
 Q    131 117 118     1.498465882161    68.52242366   139.43998629
 Q    131 117 118     0.841249071322    46.49563680   160.52606946
 Q     95  45  44     4.240636744641    75.08376582   246.88876100
 Q    134  95  45     1.548418548068    98.95589550    64.97787625
 Q    134  95  45     0.843682404700    80.44802371    48.25678322
 Q     76  74  30     2.606108209572   176.75580851    63.85777054
 Q    137  76  74     1.547158686108    62.35250732    30.72561494
 Q    137  76  74     0.836480723030    42.42348179    47.20484832
 Q     69  68  23     4.381620704716   103.92178885   141.28161552
 Q    140  69  68     1.509735076098    45.63676279   123.50154747
 Q    141 140  69     0.815720540381    26.01958077    80.64621693
 Q     65  13  10     4.735937077285   129.17020780   248.30286908
 Q    143  65  13     1.612885612807   104.78891562    41.01365722
 Q    144 143  65     0.881873006731    24.12751677   301.37300769
 Q    131 117 118     4.307087182772   143.97317785    64.12523751
 Q    146 131 117     1.624407584321   135.14091099   168.69782432
 Q    146 131 117     0.869655104050   157.33439882   156.75300077
 Q     92  55  53     3.359136793880    18.60381027   132.71992347
 Q    149  92  55     1.469183446681    59.05023326   253.07194326
 Q    150 149  92     0.822374610503    27.56191409   279.47553575
 Q    121 120 119     1.955198199672    99.78610620   128.34346543
 Q    152 121 120     1.571686991738   148.06277144    66.57433809
 Q    153 152 121     0.836719785830    23.34551237   145.62803622
 Q    110  96  95     2.825384929527   143.59772093   154.61324531
 Q    155 110  96     1.556952150838   155.24651703   113.76062289
 Q    155 110  96     0.845517592957   144.97982132   158.73627192
 Q    138 137  76     2.349404179787   115.88543439   195.34486275
 Q    158 138 137     1.564288975861    69.71063038   202.80851952
 Q    159 158 138     0.835822947759    23.79794285    69.24815305
 Q     64  62  18     4.296580035330   130.95113457   224.29623875
 Q    161  64  62     1.593267083699    44.60173047   275.06105215
 Q    162 161  64     0.855336191214    22.94017331    51.66273022
 Q     84  83  27     4.177726654534   137.74249449   283.80575937
 Q    164  84  83     1.432585076008    62.77317085   280.66577443
 Q    164  84  83     0.793536388580    67.99417637   250.78460517
 Q     58  56  18     2.218535553017   167.32246274   173.73707808
 Q    167  58  56     1.638657987501    71.58201320   271.63127461
 Q    168 167  58     0.873269717785    20.51930271    60.92825502
 Q     65  13  10     1.876832437912   141.76721181   184.87257757
 Q    170  65  13     1.576610287928   143.61607072   279.48394556
 Q    170  65  13     0.845340168216   162.90924655   248.13254576
 Q     43  41  14     3.392609615031   143.55338140   300.23755926
 Q    173  43  41     1.527776161615   116.49741419   235.63465305
 Q    173  43  41     0.841189633793    92.13666839   225.38878801
 Q     82  80  26     5.255273541882    96.60162320   138.06459825
 Q    176  82  80     1.621789135492    37.15751701   279.96016815
 Q    177 176  82     0.863365507766    20.45618553   329.35634809
 Q    119 101  78     5.476102628695   149.70853328    19.09663358
 Q    179 119 101     1.504194136407    27.37645952   316.94816628
 Q    179 119 101     0.827888881433    21.46014585    22.73344110
 Q    113  60  59     4.405598710732   115.99196720   338.77382632
 Q    182 113  60     1.491140503105    81.85358738   326.43655162
 Q    183 182 113     0.807155499269    25.34871437   241.72412496
 Q     96  95  45     2.413006423531   130.22537049   342.62377257
 Q    185  96  95     1.550806241927    73.38044300   358.02182012
 Q    185  96  95     0.850235261560    52.36784433   343.43125304
 Q     51  50  48     3.510213668710   166.40909259   263.01165366
 Q    188  51  50     1.622128231676   154.75984573    56.75224401
 Q    188  51  50     0.874699948554   173.01570621   348.62684259
 Q     62  18  17     2.140724176535    81.36136789   100.65101118
 Q    191  62  18     1.589056323734   131.20034592   240.65842456
 Q    192 191  62     0.853814968245    22.53119403   216.16214312
 Q     50  48  47     2.278135202309    97.71632011   344.15567840
 Q    194  50  48     1.517959156236   110.23740893   257.71921270
 Q    195 194  50     0.827828484651    24.59507402   161.41738586
 Q     80  26   6     3.311434734371   112.78208319   308.35217452
 Q    197  80  26     1.530555454729    22.88476545   340.40644510
 Q    197  80  26     0.840595027347    39.45063615   301.34151650
 Q    165 164  84     2.719944852382   147.94554848    64.29219912
 Q    200 165 164     1.434050208326    43.80536534   208.39796585
 Q    201 200 165     0.792338311582    28.37913482   307.40574913
 Q    165 164  84     3.623065000797   100.07741304   144.58047057
 Q    203 165 164     1.492849624041    53.50148630   178.63331366
 Q    204 203 165     0.806163755077    25.94366412   248.34880157
 Q    147 146 131     2.517419313503   101.88233296     9.64047638
 Q    206 147 146     1.407018123551    97.63656712   109.45591616
 Q    207 206 147     0.787972080724    28.23204848   284.41035897
 Q     57  56  18     2.996664812754   135.31756756   247.65388782
 Q    209  57  56     1.570795976567    92.72757532    30.74510159
 Q    209  57  56     0.835583628370    90.65444027    52.96726385
 Q    108 107  90     2.851578510229    88.32765527   264.79479879
 Q    212 108 107     1.446409347315    48.63913265    61.53963079
 Q    212 108 107     0.805543294926    69.57323594    82.92716873
 Q    183 182 113     2.602114524766   113.22343803   347.73701365
 Q    215 183 182     1.475974254518   106.73501082   254.46333589
 Q    216 215 183     0.810061726043    26.02462376   220.39638363
 Q    143  65  13     3.477484723187   107.21180036   135.21766267
 Q    218 143  65     1.608974828890   148.73834778   165.57351630
 Q    218 143  65     0.849705831450   124.52731486   163.19895136
 Q    177 176  82     4.183037174112    87.46292219   207.56587391
 Q    221 177 176     1.609254485779    37.99102119   279.08990364
 Q    222 221 177     0.859941858500    21.82220985   295.44317540
 Q     76  74  30     2.468562334639   116.00884401   216.82821575
 Q    224  76  74     1.484587484792   163.73952295   223.74930411
 Q    224  76  74     0.808826310156   156.73593049   307.44446643
 Q    122  84  83     3.942410430181    63.69589749   237.46045254
 Q    227 122  84     1.539480431834   123.80789821    54.71220409
 Q    228 227 122     0.824803006784    24.93593654   271.87024054
 Q    103 102 101     5.718609970963   136.24152605   182.85598470
 Q    230 103 102     1.565535052306    36.93222414    59.70126309
 Q    231 230 103     0.843208159353    23.63950932   244.06535169
 Q    106 105 104     2.209208002882    83.65375696    95.24502992
 Q    233 106 105     1.478309845736   164.39433890    48.76946467
 Q    234 233 106     0.801810451416    25.56238511   282.53611317
 Q    234 233 106     2.487689691260   122.16883283    66.51662311
 Q    236 234 233     1.536098955146    63.48445889     9.53952141
 Q    236 234 233     0.840297566342    48.97550043    32.96418465
 Q     80  26   6     1.984061490983   155.98093626   222.51015506
 Q    239  80  26     1.596621432901   129.00563123   257.87124608
 Q    240 239  80     0.858370549355    22.29925881   175.99487035
 Q    206 147 146     2.214926635354    93.23236697   295.99073038
 Q    242 206 147     1.494155279748    95.28964923   342.88561044
 Q    243 242 206     0.824135911121    25.93234028   310.84553246
 Q     86  53   3     2.015886901589   107.60769634   267.75591638
 Q    245  86  53     1.474652501439   128.20826970   235.60394318
 Q    246 245  86     0.811110350076    27.09882161   184.90283944
 Q    135 134  95     3.530708144268   134.75504213   337.68724751
 Q    248 135 134     1.608726204175   127.05212167   111.07454532
 Q    249 248 135     0.862612311528    23.74837751    20.38636864
 Q    136 134  95     2.019257289203   103.99511253     0.28666398
 Q    251 136 134     1.435374515588   120.90822350   116.01297139
 Q    251 136 134     0.799312204336   144.79471934   137.63824750
 Q    246 245  86     2.667639405917   152.77379722    17.83890845
 Q    254 246 245     1.495392924953    58.55279671   344.97939465
 Q    254 246 245     0.834625664595    47.68083015    16.42013627
 Q    137  76  74     2.298020887634   156.42398950   209.53019664
 Q    257 137  76     1.529084693534    90.15164237    61.05927732
 Q    258 257 137     0.836719785830    24.30689892   346.99341984
 Q    171 170  65     4.042115782607   123.13090205   220.09113721
 Q    260 171 170     1.518453160292    21.08309033   207.46889067
 Q    261 260 171     0.839344982710    26.43940909   296.25863943
 Q     99  98  96     3.102402294997   121.41857613   207.41584498
 Q    263  99  98     1.510761397442   150.19489198    92.48617450
 Q    263  99  98     0.835344240418   142.67708345    46.81612667
 Q    127 126 125     2.541534969266   112.52825247   239.16690404
 Q    266 127 126     1.525450753056   112.53426020   110.18095560
 Q    267 266 127     0.825590697622    25.02175465   211.96149531
 Q    243 242 206     2.243412579086   138.79481408   105.07370122
 Q    269 243 242     1.506286825276    92.58316915   105.43479516
 Q    270 269 243     0.822860863087    26.28571183   343.86494767
 Q     34  32  11     2.458678506841    97.89847380   168.42264745
 Q    272  34  32     1.583856054066   157.67112862   243.97604580
 Q    272  34  32     0.854692927314   149.82710477   294.66886791
 Q    228 227 122     2.433207759317   123.69304558    89.08043966
 Q    275 228 227     1.452205219657    90.77834124   237.39719248
 Q    275 228 227     0.807650914690    65.88543041   247.98085251
 Q    177 176  82     3.851207602818   116.36494724   277.14423790
 Q    278 177 176     1.509635717648    81.99742599   162.97299561
 Q    278 177 176     0.830301150186    88.66857115   137.30379312
 Q    267 266 127     2.221936092690   143.17059927   331.35912497
 Q    281 267 266     1.503462669972    73.73564018   289.48714256
 Q    282 281 267     0.831504660239    26.12673955   160.21689442
 Q    209  57  56     2.383631682958    78.74116286   289.87510334
 Q    284 209  57     1.638139188225    55.70553633   296.45613295
 Q    284 209  57     0.872754260946    53.65486514   267.78144132
 Q     76  74  30     1.798110118986    75.63958404   281.42979035
 Q    287  76  74     1.546706177656   116.89796943   141.31611009
 Q    287  76  74     0.837675354777   126.91082355   167.27384970
 Q    182 113  60     2.598076211353    68.38806649   174.37031821
 Q    290 182 113     1.552481883952    61.19249743   229.86850740
 Q    290 182 113     0.847230783199    56.85223949   257.65095488
 Q    217 216 215     2.135930710487   132.35956139   146.28271611
 Q    293 217 216     1.518255577958   122.48318302   159.56283406
 Q    293 217 216     0.837854402626   133.17081006   189.52790767
 Q    252 251 136     2.695088124719   130.16844275   353.39526710
 Q    296 252 251     1.543340532741    53.66140627   100.86453278
 Q    296 252 251     0.847348806573    32.97488364   121.40001554
 Q     55  53   3     1.910916010713   127.64505583    25.32374055
 Q    299  55  53     1.514925740754    77.20730308   149.35303794
 Q    300 299  55     0.834925146345    25.46152881    54.29500016
 Q     77  19  17     2.180504528773   132.43577349   326.84992162
 Q    302  77  19     1.440312466099   148.84356604   107.40120389
 Q    302  77  19     0.808146026409   170.00097215   168.37061348
 Q    102 101  78     2.257387870969    94.06230138    29.18061866
 Q    305 102 101     1.598030037265   139.15714037   169.25386280
 Q    305 102 101     0.856854713472   119.06624428   183.01200402
 Q    125 124 123     4.207659682056    83.25063529   216.00246221
 Q    308 125 124     1.558717421472    76.44845759    45.53229591
 Q    309 308 125     0.841486779456    24.15449191   219.40102948
 Q    144 143  65     2.557733371562   132.06758849    99.44875522
 Q    311 144 143     1.491207564358    77.77258470   186.25040213
 Q    312 311 144     0.823043133742    26.48724670   345.98004726
 Q    208 207 206     3.436786289544    95.55826138   174.80442553
 Q    314 208 207     1.583919189858    21.84241141   233.66983055
 Q    315 314 208     0.854049178912    22.16260743   188.51282215
 Q    154 153 152     2.074343269568   104.29651267   240.83664637
 Q    317 154 153     1.425517449911   108.41678302   262.85773399
 Q    317 154 153     0.791454357496   137.09739291   255.49546752
 Q    119 101  78     2.945793611236    50.26391458    76.75022793
 Q    320 119 101     1.542303472083   135.29138168   108.90857801
 Q    320 119 101     0.835583628370   125.77566323    78.07074149
 Q    284 209  57     2.471639132236   127.40561928   127.66910896
 Q    323 284 209     1.449620640030    62.75421538   315.40164689
 Q    324 323 284     0.808702664766    28.56629342   299.90726221
 Q    260 171 170     2.534659740478    64.26341226   325.59866030
 Q    326 260 171     1.389280389266   108.09997604    10.43517900
 Q    326 260 171     0.784729252673   137.18708836    20.25287737
 Q    118 116  12     2.036811233276   111.83767470   135.58701106
 Q    329 118 116     1.561665777303   152.54605288    28.62738533
 Q    329 118 116     0.855920557061   166.34881988    92.61813284
 Q    262 261 260     2.186618393776   106.45568952   189.88093885
 Q    332 262 261     1.530947419084   140.24536388    67.66889120
 Q    332 262 261     0.824924238946   159.17019564    35.59009215
 Q    264 263  99     2.163723642243   122.02816969    87.47751900
 Q    335 264 263     1.511357006137    83.34113503   164.95798801
 Q    336 335 264     0.823771813065    26.24151787    19.54506645
 Q    161  64  62     3.071449169366   116.68182437   343.22752106
 Q    338 161  64     1.605272562526    45.63250810     3.11373633
 Q    339 338 161     0.853990632267    23.54046787   148.44841652
 Q     46  44  22     2.844028832484   123.93019536    72.38646371
 Q    341  46  44     1.573880554553    88.80565454   211.63968296
 Q    342 341  46     0.844334057112    21.90969948   327.60630610
 Q     45  44  22     2.251443981093    82.36349439   133.70418793
 Q    344  45  44     1.575975888140   109.76538473   135.86099531
 Q    344  45  44     0.849234949822   133.37877585   143.30262219
 Q    130 129 128     1.918280480013    87.73608011   242.54803763
 Q    347 130 129     1.500966355386   140.88893901   201.71332382
 Q    348 347 130     0.832466215531    25.93156453   151.85285438
 Q    189 188  51     2.609482707358   132.61730916   309.43038635
 Q    350 189 188     1.460068491544   103.88955127   348.85970424
 Q    350 189 188     0.804549563420   124.33306306   327.04844164
 Q    237 236 234     2.317520226449   130.41123977   248.82366423
 Q    353 237 236     1.449482666333    73.88858261   146.21903458
 Q    353 237 236     0.807093550959    49.90819567   163.60693155
 Q    288 287  76     3.277514302028   116.60823854   140.87154092
 Q    356 288 287     1.500233315188   111.22723537   120.58524893
 Q    356 288 287     0.818290901819   102.15269078   146.14292830
 Q    141 140  69     1.981262223937    98.91033841    37.26376691
 Q    359 141 140     1.474415138284    90.18436968   160.14608464
 Q    360 359 141     0.811295260679    27.06423973   139.80131451
 Q    278 177 176     2.600807566891    61.70900395   318.63913685
 Q    362 278 177     1.510695204202    72.85105667   312.98353879
 Q    362 278 177     0.836002392341    55.94094376   289.29511906
 Q    316 315 314     1.983456578804   129.42127134   182.27397084
 Q    365 316 315     1.525319638633   157.79830851    47.02739343
 Q    365 316 315     0.820792300159   175.88061847   166.37225840
 Q    174 173  43     2.515810008725   167.16782708   355.97750094
 Q    368 174 175     1.396925194848   111.34708646   165.40492818
 Q    369 368 174     0.787464284904    30.09910600   325.12701744
 Q    331 329 330     2.304191832292   116.84808283   225.61655075
 Q    371 331 329     1.532514273996   137.63758566    71.91285985
 Q    371 331 329     0.837675354777   150.14448255    36.15222557
 Q     68  23   2     4.011022313575    87.21828038   187.82961760
 Q    374  68  23     1.546415209444   159.89662780   357.96057706
 Q    375 374  68     0.836002392341    23.53126916    81.54832450
 Q    151 150 149     1.988693038153   141.76997480   185.41281265
 Q    377 151 150     1.604556013357   141.29340894   249.96669957
 Q    377 151 150     0.864465152565   162.25909858   231.95633903
 Q    141 140  69     2.568929738237   112.35455416   249.06651383
 Q    380 141 140     1.572927207470    74.24735020   101.98690534
 Q    381 380 141     0.868849814410    25.33462028    52.10646993
 Q    110  96  95     2.394848638223    88.75264174   164.88991801
 Q    383 110  96     1.686831349009    81.33083608   249.86886074
 Q    383 110  96     0.891403387923    66.43384135   237.40536911
 Q     45  44  22     2.439385168439   151.43441907   105.42471214
 Q    386  45  44     1.429335509949    75.19936576   154.02834369
 Q    386  45  44     0.797684148018    50.35937078   166.88343087
 Q     89  15   1     2.084562304178   121.09661305   158.15935474
 Q    389  89  15     1.505656003209   143.14814824   141.56220375
 Q    389  89  15     0.839225833730   162.80202967    98.87246007
 Q    124 123 122     2.291418774471    89.44082985   123.48349181
 Q    392 124 123     1.563425725770   157.04610716   236.81164542
 Q    392 124 123     0.848174510346   158.45275711   165.44144829
 Q    316 315 314     1.913138782211   100.04535670   101.22486267
 Q    395 316 315     1.453031314184   140.98200218   227.13524140
 Q    395 316 315     0.800624756050   165.05579581   250.39244395
 Q    102 101  78     2.517240552669   106.80041379   249.19942560
 Q    398 102 101     1.480641752755    75.43487619   153.36872008
 Q    399 398 102     0.810185164021    26.08571715   302.86744610
 Q    356 288 287     2.607565914795    73.72005678   334.33147836
 Q    401 356 288     1.593769117532    52.30208323   292.13423897
 Q    401 356 288     0.847407812095    43.02476793   265.65214968
 Q    324 323 284     2.402019983264   127.47681337   138.52476578
 Q    404 324 323     1.490771612287    86.75976186   263.76647118
 Q    404 324 323     0.820548596976    64.13635025   249.74895739
 Q    175 173  43     1.967358635328    87.85296799   277.79315970
 Q    407 175 173     1.428075628249   132.48629221   276.18675894
 Q    408 407 175     0.802059848141    27.88578172   203.23368637
 Q    298 296 252     3.343336656695    92.05930933    78.18769914
 Q    410 298 296     1.586852230045    24.25381848   148.58122779
 Q    411 410 298     0.852408352845    23.90648588   187.47876135
 Q    274 272  34     1.925902385896    93.39576124   110.59816984
 Q    413 274 272     1.525155729754   143.89968412   223.18746101
 Q    414 413 274     0.834326075345    24.85641937   188.16300538
 Q    231 230 103     2.301325704893   133.56563148    20.47603352
 Q    416 231 230     1.609565158669    60.73614234    42.09202366
 Q    416 231 230     0.861684396981    57.61893388    69.46220695
 Q    401 356 288     3.361636506227    95.27510934    68.30559614
 Q    419 401 356     1.519276143431    37.15137144   316.63589389
 Q    420 419 401     0.821583836258    25.84103238    75.93291814
 Q    330 329 118     2.106300073589   130.05584791     6.28423878
 Q    422 330 329     1.532122710490    58.92923078   206.98409512
 Q    423 422 330     0.854049178912    26.28614058   272.30935657
 Q    153 152 121     2.872907934480   164.63867678   351.92627065
 Q    425 153 152     1.603776792450   105.65618444   232.23378175
 Q    426 425 153     0.883742043811    25.34525188    54.40061693
 Q    415 414 413     1.834638929054   119.35188916   108.91921061
 Q    428 415 414     1.588584275385   156.65073179    43.72787848
 Q    429 428 415     0.823346828499    22.84024092   201.91171457
 Q    154 153 152     2.215671455789   123.61742406   128.02790462
 Q    431 154 153     1.488119618848   115.67967804   308.20301522
 Q    432 431 154     0.823832507249    26.83891523   231.85051896
 Q    183 182 113     2.263139412409   111.95295694    66.29661879
 Q    434 183 182     1.579651860379    93.23755680   221.36726478
 Q    434 183 182     0.855862138431    70.48312583   214.53211851
 Q    321 320 119     2.732873945135   121.47624555   144.39723758
 Q    437 321 320     1.553930500376    63.78708598   251.36214180
 Q    437 321 320     0.850764362206    46.71521691   227.40603686
 Q    258 257 137     2.239508874731   122.89310725   353.63045318
 Q    440 258 257     1.647968446300   161.80970418   137.99190052
 Q    441 440 258     0.882326470191    21.49678643   105.01059992
 Q     68  23   2     1.795856341693   107.94259641   155.59118987
 Q    443  68  23     1.434817061510   119.78807546   129.87188555
 Q    443  68  23     0.796555082841   146.98404610   112.49700655
 Q    334 332 262     2.072221030682    81.35320020   333.20527053
 Q    446 334 332     1.529738539751   151.33332457    51.28279943
 Q    446 334 332     0.834386001800   160.29676542   352.15624901
 Q    146 131 117     2.412695587927    36.49473001   346.32266097
 Q    449 146 131     1.584865924929    89.46056827    56.73015432
 Q    449 146 131     0.856562899033    66.22051258    59.62606549
 Q    424 423 422     2.885688825913   138.64699343   147.22062012
 Q    452 424 423     1.514463601411    65.60832333   309.65165440
 Q    453 452 424     0.827707677867    25.13881682   161.63611476
 Q    327 326 260     2.142195135836   102.59766798    67.58965548
 Q    455 327 326     1.553640885147   156.95923350   357.74742743
 Q    455 327 326     0.847820735769   174.68885604   255.74116501
 Q    177 176  82     2.814444883099    73.92854545   121.34819748
 Q    458 177 176     1.608632960001    72.42458834   230.56630889
 Q    459 458 177     0.849529281426    23.25025803   163.73564708
 Q    454 453 452     2.347850080393   103.49204981   141.26813353
 Q    461 454 453     1.515321748013   143.66492372     0.98613338
 Q    461 454 453     0.832646383527   169.76160552     3.18610333
 Q     94  92  55     2.144084886379    97.69889063    73.20325115
 Q    464  94  92     1.447825956391   155.95990675   181.40051522
 Q    465 464  94     0.791517529812    28.78231066   247.73956898
 Q     65  13  10     2.118395619331    94.44568808   277.38376278
 Q    467  65  13     1.507514510710   143.11785293   214.78661416
 Q    468 467  65     0.837973746605    26.10413839   233.76966815
 Q    353 237 236     2.861485628131   103.51506302   263.43096276
 Q    470 353 237     1.587734234688    94.56753525    43.02788017
 Q    471 470 353     0.869482604771    24.19883331   230.36268141
 Q    292 290 182     2.035902748168   105.47056420    76.34089804
 Q    473 292 290     1.604898750700   145.34043239   126.10618600
 Q    473 292 290     0.870000000000   159.78201565   166.98863317
 Q     64  62  18     2.249911109355   151.66310604   306.73913219
 Q    476  64  62     1.521873844969    78.27368456   176.39157112
 Q    477 476  64     0.844274836768    26.50830132   306.52529003
 Q    319 317 154     1.806488306079    90.17632544   239.75145206
 Q    479 319 317     1.542368308803   145.10845339   159.42127148
 Q    480 479 319     0.831925477432    26.04829547   202.33342242
 Q     47  20  14     1.952152657965   148.90959363   123.52049437
 Q    482  47  20     1.468911161371   133.12972342   159.23493594
 Q    483 482  47     0.809567785920    25.36978031   174.67679620
 Q    119 101  78     2.363683565962   103.00516970   106.76559252
 Q    485 119 101     1.587986146035    75.67180074   269.46855798
 Q    486 485 119     0.855628424025    23.99564958   321.21305773
 Q    445 443  68     2.003546854955   107.06359240   195.40081548
 Q    488 445 443     1.600843527644   145.72540735    59.41575591
 Q    489 488 445     0.865390085453    22.73661838   154.96262371
 Q    142 141 140     2.162845348147   135.08583369   182.84356840
 Q    491 142 141     1.624869225507   139.58729389   333.93218969
 Q    491 142 141     0.865678924313   161.17727458   341.14484996
 Q    456 455 327     2.337070816214   108.39814085   307.66354886
 Q    494 456 455     1.509569475049   115.81294165   243.17459577
 Q    495 494 456     0.839106667832    27.14201975   233.40008960
 Q    135 134  95     2.296954505427   139.42822839   163.67109906
 Q    497 135 134     1.549645120665    77.30552305   240.74956214
 Q    497 135 134     0.836002392341    56.55945592   257.56721940
 Q    394 392 124     2.039705861148    90.71537689   286.92482307
 Q    500 394 392     1.531371933921   136.43762942   269.15184518
 Q    500 394 392     0.834565755348   154.23215659   300.23876311
 Q    235 234 233     2.070869382651    99.87272262   109.07122003
 Q    503 235 234     1.498632710173   150.96733253   117.89146124
 Q    503 235 234     0.832946576918   176.33716199    61.46731784
 Q    325 324 323     2.119174367531   117.53255320   187.72533689
 Q    506 325 324     1.604649494438   137.54153532   303.57175102
 Q    506 325 324     0.869540108333   148.97536070   269.99199227
 Q    265 263  99     1.891057904983    95.05175515   346.76204813
 Q    509 265 263     1.553222456701   122.44972105   342.50732732
 Q    509 265 263     0.853756405540   144.90586307   323.68050737
 Q    201 200 165     1.899631543221    86.27885566   199.58796660
 Q    512 201 200     1.442844412957   113.72311219   297.16019618
 Q    513 512 201     0.805853584716    27.94978722   238.18963282
 Q    247 246 245     2.068115083838    88.84886275   237.61886283
 Q    515 247 246     1.456159331941   119.65015466     4.65541381
 Q    515 247 246     0.805232885568   141.30759993   342.61036653
 Q    400 399 398     1.997748732949   121.57940853   196.09228393
 Q    518 400 399     1.512117720285   142.08179068   209.70687623
 Q    519 518 400     0.817129120764    26.01541956   152.33701785
 Q    437 321 320     2.202226146425    81.56330492    30.81737646
 Q    521 437 321     1.516575088810    62.93560129   246.74675635
 Q    521 437 321     0.829517932296    57.62009170   218.12423947
 Q    387 386  45     2.662573942635    96.62246673   196.63286178
 Q    524 387 386     1.568948692596    63.61894957   201.96753627
 Q    524 387 386     0.854341851954    40.64840124   211.73147267
 Q    361 360 359     2.115703192794   124.92989999   112.41575236
 Q    527 361 360     1.416368596094   109.86367363   254.20051184
 Q    528 527 361     0.802122185206    28.77618680   164.39606229
 Q    394 392 124     2.012486024796   140.42531632   245.71720317
 Q    530 394 392     1.486102284501   132.87456440    91.73815749
 Q    530 394 392     0.827707677867   159.76070135   101.58881840
 Q    229 228 227     1.984464663329   118.10600501   132.46695524
 Q    533 229 228     1.574484042472   146.51718479   193.86962863
 Q    533 229 228     0.840832920383   163.42885470   227.33159137
 Q    285 284 209     2.207849632561   155.88034915   136.12619846
 Q    536 285 284     1.478817094843    87.02068618   218.33880524
 Q    537 536 285     0.802496105910    27.35910225    45.45636888
 Q    214 212 108     1.826827851769    81.08305728   178.23587489
 Q    539 214 212     1.614744561843   137.23143714   155.04368935
 Q    540 539 214     0.871206060585    24.12517561   160.00788666
 Q     51  50  48     2.043648697795   135.96656272   183.54699044
 Q    542  51  50     1.653662601621    67.40418927   212.62743607
 Q    543 542  51     0.865621164251    21.40608909   287.08451113
 Q    391 389  89     2.197771598688   111.83477425   210.41075243
 Q    545 391 389     1.647725705328   133.53369856    19.19409654
 Q    545 391 389     0.878862901709   155.38391168    18.02065539
 Q    418 416 231     2.162429189592   133.17730288   125.70319767
 Q    548 418 416     1.524237514300   165.13862513   354.81410223
 Q    549 548 418     0.840773453434    26.12609088   190.58133101
 Q    520 519 518     2.056039882882   113.92767562   198.15620375
 Q    551 520 519     1.559038165024   122.90392505   110.89706852
 Q    551 520 519     0.849705831450   145.27065596   100.67312738
 Q    256 254 246     1.934812652429   122.07797324   113.81179144
 Q    554 256 254     1.583445610054   171.11408224   300.13258530
 Q    554 256 254     0.855686858611   165.91221404   118.03307601
 Q    232 231 230     1.923746345026    94.83773719   238.77112456
 Q    557 232 231     1.562113952309   162.77953934   177.87476867
 Q    558 557 232     0.832946576918    24.25493061   160.62704448
 Q    415 414 413     2.321594279800    98.75425212   192.83277465
 Q    560 415 414     1.487212157024   156.55264672    83.52197269
 Q    561 560 415     0.830240928888    27.53331137   170.76992724
 Q    199 197  80     2.032018700701   118.49858104   211.39170499
 Q    563 199 197     1.532253242777   115.74030553    28.19929421
 Q    563 199 197     0.835822947759   139.75626441    24.91294653
 Q    121 120 119     1.968908326967    97.82618098   235.98367872
 Q    566 121 120     1.524499918006   115.37481557   127.45708022
 Q    566 121 120     0.841961994392   141.92586502   127.35930442
 Q    258 257 137     2.503457608988    92.31461344   259.66779132
 Q    569 258 257     1.484082207966    61.51238017    51.21731479
 Q    569 258 257     0.824196578493    87.48892866    50.10547351
 Q    144 143  65     3.137865516557   111.45657575   200.66527301
 Q    572 144 143     1.453856939317    53.79140084   226.41158899
 Q    573 572 144     0.823043133742    28.40765241   142.39523280
 Q     56  18  17     2.069396047160    91.24102173    99.30568753
 Q    575  56  18     1.541006164816   143.29927555   194.42866047
 Q    575  56  18     0.827647267862   160.85482953   151.68122216
 Q     83  27  26     2.080721028874   110.91580803     8.11527947
 Q    578  83  27     1.449862062405   151.48094089   225.79663577
 Q    579 578  83     0.804114419719    26.70453787   195.27573107
 Q    444 443  68     2.419462750282   151.64555832   350.28318400
 Q    581 444 443     1.519539403898    62.36470880     3.27684254
 Q    581 444 443     0.827768083463    42.31271545    21.82842280
 Q    250 249 248     2.013355408268   111.53123320   113.67684706
 Q    584 250 249     1.483576759052   169.61107682   177.84399668
 Q    585 584 250     0.819939022123    27.21275985   238.44627969
 Q    223 222 221     1.963288058335   118.62002552   238.70516750
 Q    587 223 222     1.596903253175   158.30005606    82.20299488
 Q    588 587 223     0.861278120005    24.52415437   277.02294114
 Q    311 144 143     2.941224234906   137.62144682    31.55369584
 Q    590 311 144     1.486505970388    63.62648604   352.77628494
 Q    590 311 144     0.833486652563    36.76759787   343.97492769
 Q    115 113  60     2.195928049823   115.25484315   265.83496276
 Q    593 115 113     1.503961435676   146.56657278    17.27357154
 Q    593 115 113     0.821583836258   169.25390488   346.36963859
 Q    366 365 316     2.053898731681    94.53851246   222.18065250
 Q    596 366 365     1.585465231407   150.22909983   128.08113393
 Q    596 366 365     0.856504524215   131.02064463   148.56233432
 Q    425 153 152     2.290283825206   136.70786402    69.72026044
 Q    599 425 153     1.552964906236   126.98197365   267.32437736
 Q    600 599 425     0.831925477432    22.27961860   212.54754464
 Q    112 110  96     2.214971783116   108.60366056   157.43026375
 Q    602 112 110     1.518551941818   111.08416787    69.73071671
 Q    602 112 110     0.822982381342   134.07516939    75.38066707
 Q    505 503 504     1.905649495579   106.33372019   145.20471032
 Q    605 505 503     1.616261117518   145.99473563   289.92761185
 Q    606 605 505     0.868849814410    24.13816501   149.91377765
 Q    173  43  41     2.252665088290    80.73527218    41.60528887
 Q    608 173  43     1.605833117108    73.36281391    94.90698228
 Q    608 173  43     0.843504593941    52.71359844   103.20440309
 Q    434 183 182     1.927200041511    89.02915533    49.01374238
 Q    611 434 183     1.544344521148    70.29148150   249.55952981
 Q    612 611 434     0.852994724485    25.80058757   291.02978796

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.916092843216     0.00000000     0.00000000
 H      1   2   0     2.146981723925   104.57017463     0.00000000
 C      1   2   3     2.829356128063   107.63824770   235.44679480
 H      4   1   2     2.040291721478   107.59300311   187.29051087
 H      4   1   2     2.065341854690   100.03723173   302.32865681
 C      4   1   2     2.947488183927   113.17942122    66.41174821
 H      7   4   1     2.028795051021   103.98218982    81.65220903
 H      7   4   1     2.069228544315   113.22869345   314.29118914
 C      7   4   1     2.828914341935   112.33172103   187.85981970
 H     10   7   4     2.117842644225   108.38682232    60.34784060
 H     10   7   4     2.145151318713   112.04788020   304.25005883
 O     10   7   4     2.635744597078   112.65650985   173.68788043
 H     13  10   7     1.800404280859    99.40281731    77.94652293
 O      1   2   3     2.775067814168   104.12615351   111.13549401
 H     15   1   2     1.878828788187   104.24626461   189.16751104
 O     16  15   1     3.407590718199   167.90149823     3.42410946
 H     17  16  15     1.824833686420    91.98121997   145.45298350
 H     17  16  15     1.913108563639   103.16577641   257.93568884
 O     14  13  10     5.804874506009   111.83691424   245.62295945
 H     20  14  13     1.913201892837    84.91957649   177.78266385
 H     20  14  13     1.801296625464    73.51254373   281.44765220
 O      2   1   3     5.647278269189   140.12970334    19.31662223
 H     23   2   1     1.801296625464    61.39052899     8.32238355
 H     23   2   1     1.832644674230   133.88690763    95.05300318
 O      6   4   1     4.841314605576   137.33445752   314.17790102
 H     26   6   4     1.758968617050    75.98756235   129.97161764
 H     26   6   4     1.853184577164    66.96934063    19.94894275
 O     24  23   2     3.891413694793   152.02333960   126.36344087
 H     29  24  23     1.792153937636    92.67370610    93.85210678
 H     29  24  23     1.907032368543   145.69413165   326.85081321
 O     11  10   7     6.297893322941   140.64438918   224.60725154
 H     32  11  10     1.905721113874    99.21992457   198.42290883
 H     32  11  10     1.831182651919    53.79635866   109.37857846
 O      9   7   4     5.051793249010   133.40644973   313.59374971
 H     35   9   7     1.823659152709   131.09946985   228.33741062
 H     35   9   7     1.773727189491    72.93356116   134.95943203
 O     34  32  11     3.676039518471   148.02405504   242.05958075
 H     38  34  32     1.756632331077   120.97309460    10.96397068
 H     38  34  32     1.794642972387   137.10918728   205.46156892
 O     14  13  10     3.841818342651   159.15241348    85.92590097
 H     41  14  13     1.847104590546    91.15917161   300.72796588
 H     41  14  13     1.814629138016   108.58835150    46.13812985
 O     22  20  14     4.081020987422   174.14854184   331.38444699
 H     44  22  20     1.814629138016   135.78802603   288.87830652
 H     44  22  20     1.797724589421    88.46035807   158.25329738
 O     20  14  13     5.466047133709   129.74530399   359.51197166
 H     47  20  14     1.813447995037    16.26185593    35.41823714
 H     47  20  14     1.880728514444   114.38211653     5.38979905
 O     48  47  20     5.364326403029    86.63911177    35.52812664
 H     50  48  47     1.755513877825   154.88214711   234.56500075
 H     50  48  47     1.863944474357    47.32265640   252.92425447
 O      3   1   2     5.331607018699   151.17198033   225.87252915
 H     53   3   1     1.837995472986    80.78170167   109.76832027
 H     53   3   1     1.905065148089   154.23491296   243.33258957
 O     18  17  16     3.364614794678   160.23044916   315.28706132
 H     56  18  17     1.846911247311   107.85700099   239.70960381
 H     56  18  17     1.834592224911   110.36048197   342.26306502
 O     21  20  14     3.475966175248   164.37118796    84.11189752
 H     59  21  20     1.818560740800   108.02720119    22.99210671
 H     59  21  20     1.857899699892    90.57346695   269.16536647
 O     18  17  16     4.796294687519    86.27808130   227.17153371
 H     62  18  17     1.836148778145    35.89873571   350.04437078
 H     62  18  17     1.838092616057    90.50827287   242.25413027
 O     13  10   7     4.840392489046   102.28070636   295.20746517
 H     65  13  10     1.822581831883    10.40378912    97.87584290
 H     65  13  10     1.791356716094   107.88537600    18.75931347
 O     23   2   1     5.582021975963    96.15198948   243.75181656
 H     68  23   2     1.820523358187   112.05820250    51.59062659
 H     68  23   2     1.806443763361     5.14978916   316.91471677
 O     25  23   2     3.605219102274   168.31054144    88.37041483
 H     71  25  23     1.836926560146   150.20827632   315.46154226
 H     71  25  23     1.772418054077   103.73984888   126.56255120
 O     30  29  24     3.897511476145   136.21903071   165.87452980
 H     74  30  29     1.844879920004   104.61326726    83.34407145
 H     74  30  29     1.823757059409   151.75664896   268.32426223
 O     19  17  16     3.735592343686   139.35199392   121.92395834
 H     77  19  17     1.881108229472   119.46056667   218.09179932
 H     77  19  17     1.801990365766    71.71215427   120.32091934
 O     26   6   4     5.275349131908   156.44477846   256.63907787
 H     80  26   6     1.847104590546    12.99974505    99.39433321
 H     80  26   6     1.836634930495   108.18407598    53.99862095
 O     27  26   6     3.487863179118   168.68589486    56.26001095
 H     83  27  26     1.858764442643   111.56896407   125.39951055
 H     83  27  26     1.854918055815   116.50788600   258.00415948
 O     53   3   1     5.251738983345   106.07273945   353.59883016
 H     86  53   3     1.910493495058    10.16968482    39.14746704
 H     86  53   3     1.800900082449   122.10528520    47.09112979
 O     15   1   2     5.066052314291   123.04086439   326.24882457
 H     89  15   1     1.879303899786   122.80707322    11.93366594
 H     89  15   1     1.878068359627     9.76500290   314.98445511
 Q     55  53   3    12.046155549776   130.62858579   309.45095116
 Q     92  55  53     2.870580458248   122.57511275   270.38468879
 Q     92  55  53     1.564483255226    98.11650487   275.22707950
 Q     45  44  22    10.319877293665   124.12633557   190.00550773
 Q     95  45  44     2.842514970059    77.53240999   103.69171100
 Q     95  45  44     1.568017269342   102.95027714   110.09207020
 Q     96  95  45     9.514803924562   149.50041451   344.44768652
 Q     98  96  95     2.929867866204    65.24127436    77.53200233
 Q     99  98  96     1.564483255226    22.87824787   247.68798178
 Q     78  77  19     9.447742456575   122.64624590   248.76873325
 Q    101  78  77     3.015697412222    88.92201957   192.58602344
 Q    102 101  78     1.632399644525    23.89254688    90.32477472
 Q     92  55  53     9.019538319508   120.95037486    13.87456121
 Q    104  92  55     2.898805396185    40.65499698   342.66642371
 Q    105 104  92     1.613476459027    27.47635605    64.04101234
 Q     90  89  15     9.395607355698   104.75378152   208.13007067
 Q    107  90  89     2.924744222762    41.03489389    17.16969172
 Q    108 107  90     1.574040914563    23.70373909    38.98331994
 Q     96  95  45     7.126397534338   102.04047585   291.02148795
 Q    110  96  95     3.001394379105    75.17337593   305.55391695
 Q    110  96  95     1.623845526375    95.85550987   315.68080838
 Q     60  59  21     6.881769247555   115.83847030   221.42974834
 Q    113  60  59     2.900160179653   115.70379806   236.12890694
 Q    113  60  59     1.558766349257   103.81321435   215.10242452
 Q     12  10   7     6.468634964073   163.53032173   183.87710581
 Q    116  12  10     2.971320187460    81.48114296   326.69357285
 Q    116  12  10     1.583315361064   104.89871299   318.68037773
 Q    101  78  77     9.160494945225    88.39170006    29.89850643
 Q    119 101  78     3.064562526452    84.96085727   243.21044108
 Q    120 119 101     1.618338335832    22.68095981    47.64790427
 Q     84  83  27     9.325851122697   157.64325513   113.68454157
 Q    122  84  83     3.082397633300    20.76712655    48.77812046
 Q    123 122  84     1.656288630159    21.95072415   252.96876799
 Q    124 123 122     4.240993430795   107.62861575   222.78254005
 Q    125 124 123     2.880143497491   113.59677940   306.23711336
 Q    126 125 124     1.566878135686    24.39463717   148.20122749
 Q     73  71  25     8.807847078131   163.19109282   173.61513457
 Q    128  73  71     3.052595067951    72.52421097     4.61811049
 Q    129 128  73     1.645906985138    23.24871983   328.65789008
 Q    117 116  12     4.494887503081   172.67879165    57.57387539
 Q    131 117 118     2.831690138309    68.52242366   139.43998629
 Q    131 117 118     1.589730355214    46.49563680   160.52606946
 Q     95  45  44     8.013642080815    75.08376582   246.88876100
 Q    134  95  45     2.926086996532    98.95589550    64.97787625
 Q    134  95  45     1.594328688891    80.44802371    48.25678322
 Q     76  74  30     4.924830791455   176.75580851    63.85777054
 Q    137  76  74     2.923706202462    62.35250732    30.72561494
 Q    137  76  74     1.580719482830    42.42348179    47.20484832
 Q     69  68  23     8.280063154633   103.92178885   141.28161552
 Q    140  69  68     2.852985828600    45.63676279   123.50154747
 Q    141 140  69     1.541488423135    26.01958077    80.64621693
 Q     65  13  10     8.949624063552   129.17020780   248.30286908
 Q    143  65  13     3.047912093547   104.78891562    41.01365722
 Q    144 143  65     1.666498467618    24.12751677   301.37300769
 Q    131 117 118     8.139215210362   143.97317785    64.12523751
 Q    146 131 117     3.069685464232   135.14091099   168.69782432
 Q    146 131 117     1.643409977621   157.33439882   156.75300077
 Q     92  55  53     6.347848586812    18.60381027   132.71992347
 Q    149  92  55     2.776354354717    59.05023326   253.07194326
 Q    150 149  92     1.554062793341    27.56191409   279.47553575
 Q    121 120 119     3.694789134916    99.78610620   128.34346543
 Q    152 121 120     2.970057982632   148.06277144    66.57433809
 Q    153 152 121     1.581171246053    23.34551237   145.62803622
 Q    110  96  95     5.339203739715   143.59772093   154.61324531
 Q    155 110  96     2.942213168704   155.24651703   113.76062289
 Q    155 110  96     1.597796692101   144.97982132   158.73627192
 Q    138 137  76     4.439730477687   115.88543439   195.34486275
 Q    158 138 137     2.956077758689    69.71063038   202.80851952
 Q    159 158 138     1.579476467711    23.79794285    69.24815305
 Q     64  62  18     8.119359579248   130.95113457   224.29623875
 Q    161  64  62     3.010838446383    44.60173047   275.06105215
 Q    162 161  64     1.616351153825    22.94017331    51.66273022
 Q     84  83  27     7.894759239451   137.74249449   283.80575937
 Q    164  84  83     2.707193457197    62.77317085   280.66577443
 Q    164  84  83     1.499566451716    67.99417637   250.78460517
 Q     58  56  18     4.192424613569   167.32246274   173.73707808
 Q    167  58  56     3.096614823539    71.58201320   271.63127461
 Q    168 167  58     1.650240607660    20.51930271    60.92825502
 Q     65  13  10     3.546699306914   141.76721181   184.87257757
 Q    170  65  13     2.979361664106   143.61607072   279.48394556
 Q    170  65  13     1.597461407932   162.90924655   248.13254576
 Q     43  41  14     6.411103051716   143.55338140   300.23755926
 Q    173  43  41     2.887078539386   116.49741419   235.63465305
 Q    173  43  41     1.589618034561    92.13666839   225.38878801
 Q     82  80  26     9.931027752998    96.60162320   138.06459825
 Q    176  82  80     3.064737313049    37.15751701   279.96016815
 Q    177 176  82     1.631524363152    20.45618553   329.35634809
 Q    119 101  78    10.348334249480   149.70853328    19.09663358
 Q    179 119 101     2.842514970059    27.37645952   316.94816628
 Q    179 119 101     1.564483255226    21.46014585    22.73344110
 Q    113  60  59     8.325375019239   115.99196720   338.77382632
 Q    182 113  60     2.817847178066    81.85358738   326.43655162
 Q    183 182 113     1.525302841107    25.34871437   241.72412496
 Q     96  95  45     4.559921299866   130.22537049   342.62377257
 Q    185  96  95     2.930599084018    73.38044300   358.02182012
 Q    185  96  95     1.606711793751    52.36784433   343.43125304
 Q     51  50  48     6.633342505409   166.40909259   263.01165366
 Q    188  51  50     3.065378111969   154.75984573    56.75224401
 Q    188  51  50     1.652943352122   173.01570621   348.62684259
 Q     62  18  17     4.045382421915    81.36136789   100.65101118
 Q    191  62  18     3.002881263234   131.20034592   240.65842456
 Q    192 191  62     1.613476459027    22.53119403   216.16214312
 Q     50  48  47     4.305051628410    97.71632011   344.15567840
 Q    194  50  48     2.868527087764   110.23740893   257.71921270
 Q    195 194  50     1.564369121850    24.59507402   161.41738586
 Q     80  26   6     6.257704758316   112.78208319   308.35217452
 Q    197  80  26     2.892330642217    22.88476545   340.40644510
 Q    197  80  26     1.588494391221    39.45063615   301.34151650
 Q    165 164  84     5.139950870371   147.94554848    64.29219912
 Q    200 165 164     2.709962156029    43.80536534   208.39796585
 Q    201 200 165     1.497302414303    28.37913482   307.40574913
 Q    165 164  84     6.846600616901   100.07741304   144.58047057
 Q    203 165 164     2.821076948565    53.50148630   178.63331366
 Q    204 203 165     1.523428716189    25.94366412   248.34880157
 Q    147 146 131     4.757233066765   101.88233296     9.64047638
 Q    206 147 146     2.658878918975    97.63656712   109.45591616
 Q    207 206 147     1.489051433744    28.23204848   284.41035897
 Q     57  56  18     5.662875811264   135.31756756   247.65388782
 Q    209  57  56     2.968374207978    92.72757532    30.74510159
 Q    209  57  56     1.579024219608    90.65444027    52.96726385
 Q    108 107  90     5.388702433708    88.32765527   264.79479879
 Q    212 108 107     2.733317543969    48.63913265    61.53963079
 Q    212 108 107     1.522256216426    69.57323594    82.92716873
 Q    183 182 113     4.917283820907   113.22343803   347.73701365
 Q    215 183 182     2.789187121758   106.73501082   254.46333589
 Q    216 215 183     1.530794813793    26.02462376   220.39638363
 Q    143  65  13     6.571493761719   107.21180036   135.21766267
 Q    218 143  65     3.040521782974   148.73834778   165.57351630
 Q    218 143  65     1.605711315836   124.52731486   163.19895136
 Q    177 176  82     7.904794667083    87.46292219   207.56587391
 Q    221 177 176     3.041050257907    37.99102119   279.08990364
 Q    222 221 177     1.625054603660    21.82220985   295.44317540
 Q     76  74  30     4.664906756982   116.00884401   216.82821575
 Q    224  76  74     2.805463768103   163.73952295   223.74930411
 Q    224  76  74     1.528460216104   156.73593049   307.44446643
 Q    122  84  83     7.450076020557    63.69589749   237.46045254
 Q    227 122  84     2.909196404697   123.80789821    54.71220409
 Q    228 227 122     1.558651797257    24.93593654   271.87024054
 Q    103 102 101    10.806606711832   136.24152605   182.85598470
 Q    230 103 102     2.958432501913    36.93222414    59.70126309
 Q    231 230 103     1.593432495066    23.63950932   244.06535169
 Q    106 105 104     4.174798098315    83.65375696    95.24502992
 Q    233 106 105     2.793600749520   164.39433890    48.76946467
 Q    234 233 106     1.515202164492    25.56238511   282.53611317
 Q    234 233 106     4.701052222660   122.16883283    66.51662311
 Q    236 234 233     2.902806339828    63.48445889     9.53952141
 Q    236 234 233     1.587932271387    48.97550043    32.96418465
 Q     80  26   6     3.749332850817   155.98093626   222.51015506
 Q    239  80  26     3.017177247732   129.00563123   257.87124608
 Q    240 239  80     1.622085259704    22.29925881   175.99487035
 Q    206 147 146     4.185604747546    93.23236697   295.99073038
 Q    242 206 147     2.823544280277    95.28964923   342.88561044
 Q    243 242 206     1.557391169149    25.93234028   310.84553246
 Q     86  53   3     3.809474160963   107.60769634   267.75591638
 Q    245  86  53     2.786689370421   128.20826970   235.60394318
 Q    246 245  86     1.532776426032    27.09882161   184.90283944
 Q    135 134  95     6.672071451472   134.75504213   337.68724751
 Q    248 135 134     3.040051950354   127.05212167   111.07454532
 Q    249 248 135     1.630101028537    23.74837751    20.38636864
 Q    136 134  95     3.815843270518   103.99511253     0.28666398
 Q    251 136 134     2.712464734072   120.90822350   116.01297139
 Q    251 136 134     1.510481161695   144.79471934   137.63824750
 Q    246 245  86     5.041107901239   152.77379722    17.83890845
 Q    254 246 245     2.825883090765    58.55279671   344.97939465
 Q    254 246 245     1.577213930426    47.68083015    16.42013627
 Q    137  76  74     4.342630127658   156.42398950   209.53019664
 Q    257 137  76     2.889551306350    90.15164237    61.05927732
 Q    258 257 137     1.581171246053    24.30689892   346.99341984
 Q    171 170  65     7.638491830728   123.13090205   220.09113721
 Q    260 171 170     2.869460620139    21.08309033   207.46889067
 Q    261 260 171     1.586132149202    26.43940909   296.25863943
 Q     99  98  96     5.862690694792   121.41857613   207.41584498
 Q    263  99  98     2.854925294865   150.19489198    92.48617450
 Q    263  99  98     1.578571841939   142.67708345    46.81612667
 Q    127 126 125     4.802805051696   112.52825247   239.16690404
 Q    266 127 126     2.882684154060   112.53426020   110.18095560
 Q    267 266 127     1.560140317219    25.02175465   211.96149531
 Q    243 242 206     4.239435379866   138.79481408   105.07370122
 Q    269 243 242     2.846469578905    92.58316915   105.43479516
 Q    270 269 243     1.554981677556    26.28571183   343.86494767
 Q     34  32  11     4.646229029287    97.89847380   168.42264745
 Q    272  34  32     2.993054177737   157.67112862   243.97604580
 Q    272  34  32     1.615135561222   149.82710477   294.66886791
 Q    228 227 122     4.598096292041   123.69304558    89.08043966
 Q    275 228 227     2.744270155403    90.77834124   237.39719248
 Q    275 228 227     1.526239040576    65.88543041   247.98085251
 Q    177 176  82     7.277727654201   116.36494724   277.14423790
 Q    278 177 176     2.852798068341    81.99742599   162.97299561
 Q    278 177 176     1.569041782531    88.66857115   137.30379312
 Q    267 266 127     4.198850702260   143.17059927   331.35912497
 Q    281 267 266     2.841132698822    73.73564018   289.48714256
 Q    282 281 267     1.571316086932    26.12673955   160.21689442
 Q    209  57  56     4.504411084928    78.74116286   289.87510334
 Q    284 209  57     3.095634434990    55.70553633   296.45613295
 Q    284 209  57     1.649266535401    53.65486514   267.78144132
 Q     76  74  30     3.397935683516    75.63958404   281.42979035
 Q    287  76  74     2.922851085414   116.89796943   141.31611009
 Q    287  76  74     1.582977009663   126.91082355   167.27384970
 Q    182 113  60     4.909652514513    68.38806649   174.37031821
 Q    290 182 113     2.933765588544    61.19249743   229.86850740
 Q    290 182 113     1.601034152474    56.85223949   257.65095488
 Q    217 216 215     4.036324083852   132.35956139   146.28271611
 Q    293 217 216     2.869087243639   122.48318302   159.56283406
 Q    293 217 216     1.583315361064   133.17081006   189.52790767
 Q    252 251 136     5.092978462502   130.16844275   353.39526710
 Q    296 252 251     2.916490938260    53.66140627   100.86453278
 Q    296 252 251     1.601257184327    32.97488364   121.40001554
 Q     55  53   3     3.611107925173   127.64505583    25.32374055
 Q    299  55  53     2.862794763253    77.20730308   149.35303794
 Q    300 299  55     1.577779868917    25.46152881    54.29500016
 Q     77  19  17     4.120556393156   132.43577349   326.84992162
 Q    302  77  19     2.721796108200   148.84356604   107.40120389
 Q    302  77  19     1.527174666129   170.00097215   168.37061348
 Q    102 101  78     4.265844854168    94.06230138    29.18061866
 Q    305 102 101     3.019839124210   139.15714037   169.25386280
 Q    305 102 101     1.619220745023   119.06624428   183.01200402
 Q    125 124 123     7.951324463828    83.25063529   216.00246221
 Q    308 125 124     2.945549046754    76.44845759    45.53229591
 Q    309 308 125     1.590179558488    24.15449191   219.40102948
 Q    144 143  65     4.833415595843   132.06758849    99.44875522
 Q    311 144 143     2.817973905469    77.77258470   186.25040213
 Q    312 311 144     1.555326119177    26.48724670   345.98004726
 Q    208 207 206     6.494584868054    95.55826138   174.80442553
 Q    314 208 207     2.993173487094    21.84241141   233.66983055
 Q    315 314 208     1.613919053044    22.16260743   188.51282215
 Q    154 153 152     3.919940687225   104.29651267   240.83664637
 Q    317 154 153     2.693837579457   108.41678302   262.85773399
 Q    317 154 153     1.495631983167   137.09739291   255.49546752
 Q    119 101  78     5.566743172291    50.26391458    76.75022793
 Q    320 119 101     2.914531177633   135.29138168   108.90857801
 Q    320 119 101     1.579024219608   125.77566323    78.07074149
 Q    284 209  57     4.670721061809   127.40561928   127.66910896
 Q    323 284 209     2.739386007736    62.75421538   315.40164689
 Q    324 323 284     1.528226560181    28.56629342   299.90726221
 Q    260 171 170     4.789812752179    64.26341226   325.59866030
 Q    326 260 171     2.625359458941   108.09997604    10.43517900
 Q    326 260 171     1.482923376828   137.18708836    20.25287737
 Q    118 116  12     3.849015417386   111.83767470   135.58701106
 Q    329 118 116     2.951120631820   152.54605288    28.62738533
 Q    329 118 116     1.617455445239   166.34881988    92.61813284
 Q    262 261 260     4.132109923632   106.45568952   189.88093885
 Q    332 262 261     2.893071347502   140.24536388    67.66889120
 Q    332 262 261     1.558880892841   159.17019564    35.59009215
 Q    264 263  99     4.088845113329   122.02816969    87.47751900
 Q    335 264 263     2.856050832182    83.34113503   164.95798801
 Q    336 335 264     1.556703123536    26.24151787    19.54506645
 Q    161  64  62     5.804197764362   116.68182437   343.22752106
 Q    338 161  64     3.033525513473    45.63250810     3.11373633
 Q    339 338 161     1.613808415919    23.54046787   148.44841652
 Q     46  44  22     5.374435610370   123.93019536    72.38646371
 Q    341  46  44     2.974203215609    88.80565454   211.63968296
 Q    342 341  46     1.595560133485    21.90969948   327.60630610
 Q     45  44  22     4.254612530131    82.36349439   133.70418793
 Q    344  45  44     2.978162822249   109.76538473   135.86099531
 Q    344  45  44     1.604821478519   133.37877585   143.30262219
 Q    130 129 128     3.625024755272    87.73608011   242.54803763
 Q    347 130 129     2.836415347909   140.88893901   201.71332382
 Q    348 347 130     1.573133163095    25.93156453   151.85285438
 Q    189 188  51     4.931207668110   132.61730916   309.43038635
 Q    350 189 188     2.759129585786   103.88955127   348.85970424
 Q    350 189 188     1.520378336031   124.33306306   327.04844164
 Q    237 236 234     4.379478537812   130.41123977   248.82366423
 Q    353 237 236     2.739125275235    73.88858261   146.21903458
 Q    353 237 236     1.525185775767    49.90819567   163.60693155
 Q    288 287  76     6.193604430844   116.60823854   140.87154092
 Q    356 288 287     2.835030102690   111.22723537   120.58524893
 Q    356 288 287     1.546345702318   102.15269078   146.14292830
 Q    141 140  69     3.744043002725    98.91033841    37.26376691
 Q    359 141 140     2.786240819064    90.18436968   160.14608464
 Q    360 359 141     1.533125856431    27.06423973   139.80131451
 Q    278 177 176     4.914814028455    61.70900395   318.63913685
 Q    362 278 177     2.854800207771    72.85105667   312.98353879
 Q    362 278 177     1.579815568828    55.94094376   289.29511906
 Q    316 315 314     3.748189732464   129.42127134   182.27397084
 Q    365 316 315     2.882436383708   157.79830851    47.02739343
 Q    365 316 315     1.551072660131   175.88061847   166.37225840
 Q    174 173  43     4.754191921468   167.16782708   355.97750094
 Q    368 174 175     2.639806047837   111.34708646   165.40492818
 Q    369 368 174     1.488091838713    30.09910600   325.12701744
 Q    331 329 330     4.354291523050   116.84808283   225.61655075
 Q    371 331 329     2.896032274177   137.63758566    71.91285985
 Q    371 331 329     1.582977009663   150.14448255    36.15222557
 Q     68  23   2     7.579733689705    87.21828038   187.82961760
 Q    374  68  23     2.922301235180   159.89662780   357.96057706
 Q    375 374  68     1.579815568828    23.53126916    81.54832450
 Q    151 150 149     3.758085206546   141.76997480   185.41281265
 Q    377 151 150     3.032171431781   141.29340894   249.96669957
 Q    377 151 150     1.633602390667   162.25909858   231.95633903
 Q    141 140  69     4.854573662555   112.35455416   249.06651383
 Q    380 141 140     2.972401650712    74.24735020   101.98690534
 Q    381 380 141     1.641888200743    25.33462028    52.10646993
 Q    110  96  95     4.525608058436    88.75264174   164.88991801
 Q    383 110  96     3.187649283740    81.33083608   249.86886074
 Q    383 110  96     1.684508278023    66.43384135   237.40536911
 Q     45  44  22     4.609769903499   151.43441907   105.42471214
 Q    386  45  44     2.701052667292    75.19936576   154.02834369
 Q    386  45  44     1.507404581125    50.35937078   166.88343087
 Q     89  15   1     3.939251863992   121.09661305   158.15935474
 Q    389  89  15     2.845277497960   143.14814824   141.56220375
 Q    389  89  15     1.585906990262   162.80202967    98.87246007
 Q    124 123 122     4.330153941876    89.44082985   123.48349181
 Q    392 124 123     2.954446452433   157.04610716   236.81164542
 Q    392 124 123     1.602817538326   158.45275711   165.44144829
 Q    316 315 314     3.615308354563   100.04535670   101.22486267
 Q    395 316 315     2.745831247820   140.98200218   227.13524140
 Q    395 316 315     1.512961524972   165.05579581   250.39244395
 Q    102 101  78     4.756895257744   106.80041379   249.19942560
 Q    398 102 101     2.798007415155    75.43487619   153.36872008
 Q    399 398 102     1.531028077766    26.08571715   302.86744610
 Q    356 288 287     4.927585455110    73.72005678   334.33147836
 Q    401 356 288     3.011787152838    52.30208323   292.13423897
 Q    401 356 288     1.601368688605    43.02476793   265.65214968
 Q    324 323 284     4.539159936575   127.47681337   138.52476578
 Q    404 324 323     2.817150075446    86.75976186   263.76647118
 Q    404 324 323     1.550612127859    64.13635025   249.74895739
 Q    175 173  43     3.717769027975    87.85296799   277.79315970
 Q    407 175 173     2.698671835919   132.48629221   276.18675894
 Q    408 407 175     1.515673456001    27.88578172   203.23368637
 Q    298 296 252     6.317990654653    92.05930933    78.18769914
 Q    410 298 296     2.998716129788    24.25381848   148.58122779
 Q    411 410 298     1.610818341144    23.90648588   187.47876135
 Q    274 272  34     3.639428070009    93.39576124   110.59816984
 Q    413 274 272     2.882126640815   143.89968412   223.18746101
 Q    414 413 274     1.576647788791    24.85641937   188.16300538
 Q    231 230 103     4.348875327201   133.56563148    20.47603352
 Q    416 231 230     3.041637344585    60.73614234    42.09202366
 Q    416 231 230     1.628347524167    57.61893388    69.46220695
 Q    401 356 288     6.352572358561    95.27510934    68.30559614
 Q    419 401 356     2.871015832886    37.15137144   316.63589389
 Q    420 419 401     1.552568446584    25.84103238    75.93291814
 Q    330 329 118     3.980330294941   130.05584791     6.28423878
 Q    422 330 329     2.895292326388    58.92923078   206.98409512
 Q    423 422 330     1.613919053044    26.28614058   272.30935657
 Q    153 152 121     5.429009204137   164.63867678   351.92627065
 Q    425 153 152     3.030698917668   105.65618444   232.23378175
 Q    426 425 153     1.670030435835    25.34525188    54.40061693
 Q    415 414 413     3.466965130542   119.35188916   108.91921061
 Q    428 415 414     3.001989221131   156.65073179    43.72787848
 Q    429 428 415     1.555900019096    22.84024092   201.91171457
 Q    154 153 152     4.187012254189   123.61742406   128.02790462
 Q    431 154 153     2.812138534138   115.67967804   308.20301522
 Q    432 431 154     1.556817818922    26.83891523   231.85051896
 Q    183 182 113     4.276713692337   111.95295694    66.29661879
 Q    434 183 182     2.985109403056    93.23755680   221.36726478
 Q    434 183 182     1.617345050027    70.48312583   214.53211851
 Q    321 320 119     5.164383314835   121.47624555   144.39723758
 Q    437 321 320     2.936503076859    63.78708598   251.36214180
 Q    437 321 320     1.607711649070    46.71521691   227.40603686
 Q    258 257 137     4.232058447728   122.89310725   353.63045318
 Q    440 258 257     3.114209040850   161.80970418   137.99190052
 Q    441 440 258     1.667355389371    21.49678643   105.01059992
 Q     68  23   2     3.393676661666   107.94259641   155.59118987
 Q    443  68  23     2.711411298531   119.78807546   129.87188555
 Q    443  68  23     1.505270957153   146.98404610   112.49700655
 Q    334 332 262     3.915930236941    81.35320020   333.20527053
 Q    446 334 332     2.890786896634   151.33332457    51.28279943
 Q    446 334 332     1.576761033380   160.29676542   352.15624901
 Q    146 131 117     4.559333905701    36.49473001   346.32266097
 Q    449 146 131     2.994962557099    89.46056827    56.73015432
 Q    449 146 131     1.618669295650    66.22051258    59.62606549
 Q    424 423 422     5.453161588693   138.64699343   147.22062012
 Q    452 424 423     2.861921446460    65.60832333   309.65165440
 Q    453 452 424     1.564140830113    25.13881682   161.63611476
 Q    327 326 260     4.048162132149   102.59766798    67.58965548
 Q    455 327 326     2.935955783391   156.95923350   357.74742743
 Q    455 327 326     1.602149001263   174.68885604   255.74116501
 Q    177 176  82     5.318530048072    73.92854545   121.34819748
 Q    458 177 176     3.039875744400    72.42458834   230.56630889
 Q    459 458 177     1.605377684642    23.25025803   163.73564708
 Q    454 453 452     4.436793655447   103.49204981   141.26813353
 Q    461 454 453     2.863543108519   143.66492372     0.98613338
 Q    461 454 453     1.573473631265   169.76160552     3.18610333
 Q     94  92  55     4.051733243136    97.69889063    73.20325115
 Q    464  94  92     2.735994547162   155.95990675   181.40051522
 Q    465 464  94     1.495751361543    28.78231066   247.73956898
 Q     65  13  10     4.003187563834    94.44568808   277.38376278
 Q    467  65  13     2.848789568153   143.11785293   214.78661416
 Q    468 467  65     1.583540888500    26.10413839   233.76966815
 Q    353 237 236     5.407424173319   103.51506302   263.43096276
 Q    470 353 237     3.000382877011    94.56753525    43.02788017
 Q    471 470 353     1.643084001226    24.19883331   230.36268141
 Q    292 290 182     3.847298629336   105.47056420    76.34089804
 Q    473 292 290     3.032819111496   145.34043239   126.10618600
 Q    473 292 290     1.644061736511   159.78201565   166.98863317
 Q     64  62  18     4.251715822348   151.66310604   306.73913219
 Q    476  64  62     2.875924777369    78.27368456   176.39157112
 Q    477 476  64     1.595448223253    26.50830132   306.52529003
 Q    319 317 154     3.413768162621    90.17632544   239.75145206
 Q    479 319 317     2.914653701277   145.10845339   159.42127148
 Q    480 479 319     1.572111316178    26.04829547   202.33342242
 Q     47  20  14     3.689033895160   148.90959363   123.52049437
 Q    482  47  20     2.775839810051   133.12972342   159.23493594
 Q    483 482  47     1.529861402234    25.36978031   174.67679620
 Q    119 101  78     4.466714606919   103.00516970   106.76559252
 Q    485 119 101     3.000858920468    75.67180074   269.46855798
 Q    486 485 119     1.616903393806    23.99564958   321.21305773
 Q    445 443  68     3.786154852344   107.06359240   195.40081548
 Q    488 445 443     3.025155850508   145.72540735    59.41575591
 Q    489 488 445     1.635350260516    22.73661838   154.96262371
 Q    142 141 140     4.087185378023   135.08583369   182.84356840
 Q    491 142 141     3.070557839645   139.58729389   333.93218969
 Q    491 142 141     1.635896086859   161.17727458   341.14484996
 Q    456 455 327     4.416423798225   108.39814085   307.66354886
 Q    494 456 455     2.852672887970   115.81294165   243.17459577
 Q    495 494 456     1.585681799350    27.14201975   233.40008960
 Q    135 134  95     4.340614957333   139.42822839   163.67109906
 Q    497 135 134     2.928404882824    77.30552305   240.74956214
 Q    497 135 134     1.579815568828    56.55945592   257.56721940
 Q    394 392 124     3.854485471323    90.71537689   286.92482307
 Q    500 394 392     2.893873564283   136.43762942   269.15184518
 Q    500 394 392     1.577100718357   154.23215659   300.23876311
 Q    235 234 233     3.913375992332    99.87272262   109.07122003
 Q    503 235 234     2.832005397563   150.96733253   117.89146124
 Q    503 235 234     1.574040914563   176.33716199    61.46731784
 Q    325 324 323     4.004659184659   117.53255320   187.72533689
 Q    506 325 324     3.032348085423   137.54153532   303.57175102
 Q    506 325 324     1.643192667210   148.97536070   269.99199227
 Q    265 263  99     3.573581543805    95.05175515   346.76204813
 Q    509 265 263     2.935165068221   122.44972105   342.50732732
 Q    509 265 263     1.613365791551   144.90586307   323.68050737
 Q    201 200 165     3.589783372046    86.27885566   199.58796660
 Q    512 201 200     2.726580794346   113.72311219   297.16019618
 Q    513 512 201     1.522842579152    27.94978722   238.18963282
 Q    247 246 245     3.908171121886    88.84886275   237.61886283
 Q    515 247 246     2.751742344723   119.65015466     4.65541381
 Q    515 247 246     1.521669627750   141.30759993   342.61036653
 Q    400 399 398     3.775197989662   121.57940853   196.09228393
 Q    518 400 399     2.857488373588   142.08179068   209.70687623
 Q    519 518 400     1.544150254295    26.01541956   152.33701785
 Q    437 321 320     4.161604301705    81.56330492    30.81737646
 Q    521 437 321     2.865911579379    62.93560129   246.74675635
 Q    521 437 321     1.567561715215    57.62009170   218.12423947
 Q    387 386  45     5.031535562895    96.62246673   196.63286178
 Q    524 387 386     2.964883347181    63.61894957   201.96753627
 Q    524 387 386     1.614472124940    40.64840124   211.73147267
 Q    361 360 359     3.998099615044   124.92989999   112.41575236
 Q    527 361 360     2.676548751303   109.86367363   254.20051184
 Q    528 527 361     1.515791255982    28.77618680   164.39606229
 Q    394 392 124     3.803047435209   140.42531632   245.71720317
 Q    530 394 392     2.808326324702   132.87456440    91.73815749
 Q    530 394 392     1.564140830113   159.76070135   101.58881840
 Q    229 228 227     3.750094736135   118.10600501   132.46695524
 Q    533 229 228     2.975343642502   146.51718479   193.86962863
 Q    533 229 228     1.588943943909   163.42885470   227.33159137
 Q    285 284 209     4.172231150419   155.88034915   136.12619846
 Q    536 285 284     2.794559311414    87.02068618   218.33880524
 Q    537 536 285     1.516497863707    27.35910225    45.45636888
 Q    214 212 108     3.452204333664    81.08305728   178.23587489
 Q    539 214 212     3.051424998121   137.23143714   155.04368935
 Q    540 539 214     1.646340860718    24.12517561   160.00788666
 Q     51  50  48     3.861936352778   135.96656272   183.54699044
 Q    542  51  50     3.124969434971    67.40418927   212.62743607
 Q    543 542  51     1.635786936161    21.40608909   287.08451113
 Q    391 389  89     4.153186426431   111.83477425   210.41075243
 Q    545 391 389     3.113750326893   133.53369856    19.19409654
 Q    545 391 389     1.660810193493   155.38391168    18.02065539
 Q    418 416 231     4.086398952326   133.17730288   125.70319767
 Q    548 418 416     2.880391465076   165.13862513   354.81410223
 Q    549 548 418     1.588831567662    26.12609088   190.58133101
 Q    520 519 518     3.885352299066   113.92767562   198.15620375
 Q    551 520 519     2.946155164226   122.90392505   110.89706852
 Q    551 520 519     1.605711315836   145.27065596   100.67312738
 Q    256 254 246     3.656266033537   122.07797324   113.81179144
 Q    554 256 254     2.992278550962   171.11408224   300.13258530
 Q    554 256 254     1.617013819171   165.91221404   118.03307601
 Q    232 231 230     3.635353743231    94.83773719   238.77112456
 Q    557 232 231     2.951967559842   162.77953934   177.87476867
 Q    558 557 232     1.574040914563    24.25493061   160.62704448
 Q    415 414 413     4.387177382900    98.75425212   192.83277465
 Q    560 415 414     2.810423679814   156.55264672    83.52197269
 Q    561 560 415     1.568927980770    27.53331137   170.76992724
 Q    199 197  80     3.839958843332   118.49858104   211.39170499
 Q    563 199 197     2.895538996661   115.74030553    28.19929421
 Q    563 199 197     1.579476467711   139.75626441    24.91294653
 Q    121 120 119     3.720697520765    97.82618098   235.98367872
 Q    566 121 120     2.880887336217   115.37481557   127.45708022
 Q    566 121 120     1.591077584570   141.92586502   127.35930442
 Q    258 257 137     4.730849268869    92.31461344   259.66779132
 Q    569 258 257     2.804508933280    61.51238017    51.21731479
 Q    569 258 257     1.557505813867    87.48892866    50.10547351
 Q    144 143  65     5.929706471369   111.45657575   200.66527301
 Q    572 144 143     2.747391453210    53.79140084   226.41158899
 Q    573 572 144     1.555326119177    28.40765241   142.39523280
 Q     56  18  17     3.910591791751    91.24102173    99.30568753
 Q    575  56  18     2.912079622186   143.29927555   194.42866047
 Q    575  56  18     1.564026671748   160.85482953   151.68122216
 Q     83  27  26     3.931992905663   110.91580803     8.11527947
 Q    578  83  27     2.739842229907   151.48094089   225.79663577
 Q    579 578  83     1.519556033606    26.70453787   195.27573107
 Q    444 443  68     4.572121989256   151.64555832   350.28318400
 Q    581 444 443     2.871513323070    62.36470880     3.27684254
 Q    581 444 443     1.564254980146    42.31271545    21.82842280
 Q    250 249 248     3.804690331875   111.53123320   113.67684706
 Q    584 250 249     2.803553773259   169.61107682   177.84399668
 Q    585 584 250     1.549460198328    27.21275985   238.44627969
 Q    223 222 221     3.710076752251   118.62002552   238.70516750
 Q    587 223 222     3.017709810868   158.30005606    82.20299488
 Q    588 587 223     1.627579771949    24.52415437   277.02294114
 Q    311 144 143     5.558108302425   137.62144682    31.55369584
 Q    590 311 144     2.809089180473    63.62648604   352.77628494
 Q    590 311 144     1.575061509622    36.76759787   343.97492769
 Q    115 113  60     4.149702623961   115.25484315   265.83496276
 Q    593 115 113     2.842075229406   146.56657278    17.27357154
 Q    593 115 113     1.552568446584   169.25390488   346.36963859
 Q    366 365 316     3.881306109685    94.53851246   222.18065250
 Q    596 366 365     2.996095082213   150.22909983   128.08113393
 Q    596 366 365     1.618558983230   131.02064463   148.56233432
 Q    425 153 152     4.328009198589   136.70786402    69.72026044
 Q    599 425 153     2.934678368376   126.98197365   267.32437736
 Q    600 599 425     1.572111316178    22.27961860   212.54754464
 Q    112 110  96     4.185690064452   108.60366056   157.43026375
 Q    602 112 110     2.869647290171   111.08416787    69.73071671
 Q    602 112 110     1.555211313779   134.07516939    75.38066707
 Q    505 503 504     3.601155653889   106.33372019   145.20471032
 Q    605 505 503     3.054290873014   145.99473563   289.92761185
 Q    606 605 505     1.641888200743    24.13816501   149.91377765
 Q    173  43  41     4.256920088313    80.73527218    41.60528887
 Q    608 173  43     3.034584808115    73.36281391    94.90698228
 Q    608 173  43     1.593992675253    52.71359844   103.20440309
 Q    434 183 182     3.641880283737    89.02915533    49.01374238
 Q    611 434 183     2.918388201392    70.29148150   249.55952981
 Q    612 611 434     1.611926422957    25.80058757   291.02978796

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final063.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    613
Number of basis functions                   ...   2452
Number of shells                            ...    980
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2179
   # of shells in Aux-J                     ...    765
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.3 sec) Dimension = 980
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 794
Organizing shell pair data                  ... done (  2.2 sec)
Shell pair information
Total number of shell pairs                 ...    480690
Shell pairs after pre-screening             ...    209244
Total number of primitive shell pairs       ...    675976
Primitive shell pairs kept                  ...    249523
          la=0 lb=0:  55177 shell pairs
          la=1 lb=0:  59623 shell pairs
          la=1 lb=1:  16142 shell pairs
          la=2 lb=0:  31504 shell pairs
          la=2 lb=1:  17759 shell pairs
          la=2 lb=2:   4803 shell pairs
          la=3 lb=0:  12426 shell pairs
          la=3 lb=1:   7193 shell pairs
          la=3 lb=2:   3809 shell pairs
          la=3 lb=3:    808 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4256.015046406294 Eh

SHARK setup successfully completed in   6.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 288.5 MB


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

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


General Settings:
 Integral files         IntName         .... final063.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  300
 Basis Dimension        Dim             .... 2266
 Nuclear Repulsion      ENuc            ....   4256.0150464063 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                        ... 3.045e-06
Time for diagonalization                   ...    0.849 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.952 sec
Total time needed                          ...    1.835 sec

Time for model grid setup =    1.747 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    299.969240944
     EX              =   -259.637807751
     EC              =    -10.243813898
     EX+EC           =   -269.881621650
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   6.0 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   387411
Total number of batches                      ...     6226
Average number of points per batch           ...       62
Average number of grid points per atom       ...      632
Time for grid setup =    6.038 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                  ...    49265
Total number of batches                      ...      993
Average number of points per batch           ...       49
Average number of grid points per atom       ...       80
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                  ...   107523
Total number of batches                      ...     1863
Average number of points per batch           ...       57
Average number of grid points per atom       ...      175
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                  ...   229877
Total number of batches                      ...     3758
Average number of points per batch           ...       61
Average number of grid points per atom       ...      375
UseSFitting                                  ... on

Time for X-Grid setup             =   10.653 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.192 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2386.1825539994   0.000000000000 0.74742321  0.00109580  0.3995703 0.7000
  1  -2387.5186471318  -1.336093132362 0.51440167  0.00076650  0.1548222 0.7000
                               ***Turning on DIIS***
  2  -2387.9438570694  -0.425209937648 0.30223749  0.00064644  0.0377537 0.0000
  3  -2388.7121850375  -0.768327968083 0.49049223  0.00064303  0.0922224 0.0000
  4  -2388.8567606600  -0.144575622474 0.10596812  0.00014960  0.0174311 0.0000
  5  -2388.8615114371  -0.004750777118 0.02228492  0.00003945  0.0050290 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  -2388.86182182  -0.0003103829  0.000162  0.000162  0.004239  0.000013
               *** Restarting incremental Fock matrix formation ***
  7  -2388.86183168  -0.0000098600  0.000085  0.000255  0.014369  0.000038
  8  -2388.86183272  -0.0000010419  0.000109  0.000075  0.003991  0.000008
  9  -2388.86183956  -0.0000068390  0.000015  0.000052  0.007424  0.000009
 10  -2388.86183963  -0.0000000650  0.000014  0.000014  0.002053  0.000002
 11  -2388.86183974  -0.0000001188  0.000003  0.000008  0.003126  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -52.772841107 Eh
New exchange energy                            =    -52.772880073 Eh
Exchange energy change after final integration =     -0.000038967 Eh
Total energy after final integration           =  -2388.861878714 Eh
Final COS-X integration done in                =    64.910 sec

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

Total Energy       :        -2388.86187871 Eh          -65004.23647 eV

Components:
Nuclear Repulsion  :         4256.01504641 Eh          115812.05718 eV
Electronic Energy  :        -6644.87692512 Eh         -180816.29366 eV
One Electron Energy:       -11879.86013781 Eh         -323267.42895 eV
Two Electron Energy:         5234.98321269 Eh          142451.13529 eV
Max COSX asymmetry :            0.00000991 Eh               0.00027 eV

Virial components:
Potential Energy   :        -4596.41185636 Eh         -125074.72529 eV
Kinetic Energy     :         2207.54997765 Eh           60070.48882 eV
Virial Ratio       :            2.08213264


DFT components:
N(Alpha)           :      149.999829464535 electrons
N(Beta)            :      149.999829464535 electrons
N(Total)           :      299.999658929070 electrons
E(X)               :     -210.189844219071 Eh       
E(C)               :      -12.152788609497 Eh       
E(XC)              :     -222.342632828569 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -2.5061e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    5.7732e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7269e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0494e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.6617e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final063.orca.gbw) ****
             **** DENSITY final063.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final063.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final063.orca.gbw) ****
             **** DENSITY final063.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.224914      -523.1365 
   1   2.0000     -19.198651      -522.4219 
   2   2.0000     -19.163199      -521.4572 
   3   2.0000     -19.161259      -521.4044 
   4   2.0000     -19.160044      -521.3713 
   5   2.0000     -19.156587      -521.2772 
   6   2.0000     -19.149216      -521.0767 
   7   2.0000     -19.148861      -521.0670 
   8   2.0000     -19.147947      -521.0421 
   9   2.0000     -19.144856      -520.9580 
  10   2.0000     -19.144505      -520.9485 
  11   2.0000     -19.143565      -520.9229 
  12   2.0000     -19.140210      -520.8316 
  13   2.0000     -19.133769      -520.6563 
  14   2.0000     -19.130828      -520.5763 
  15   2.0000     -19.130661      -520.5718 
  16   2.0000     -19.128622      -520.5163 
  17   2.0000     -19.128598      -520.5156 
  18   2.0000     -19.125799      -520.4395 
  19   2.0000     -19.125145      -520.4217 
  20   2.0000     -19.121191      -520.3141 
  21   2.0000     -19.117030      -520.2008 
  22   2.0000     -19.116680      -520.1913 
  23   2.0000     -19.115546      -520.1604 
  24   2.0000     -19.110584      -520.0254 
  25   2.0000     -19.108440      -519.9671 
  26   2.0000     -19.104860      -519.8697 
  27   2.0000     -10.228256      -278.3250 
  28   2.0000     -10.211913      -277.8803 
  29   2.0000     -10.175760      -276.8965 
  30   2.0000     -10.168029      -276.6861 
  31   2.0000      -1.106398       -30.1066 
  32   2.0000      -1.076620       -29.2963 
  33   2.0000      -1.070803       -29.1380 
  34   2.0000      -1.046103       -28.4659 
  35   2.0000      -1.045381       -28.4463 
  36   2.0000      -1.040795       -28.3215 
  37   2.0000      -1.036608       -28.2075 
  38   2.0000      -1.033153       -28.1135 
  39   2.0000      -1.032875       -28.1060 
  40   2.0000      -1.026034       -27.9198 
  41   2.0000      -1.022880       -27.8340 
  42   2.0000      -1.020884       -27.7797 
  43   2.0000      -1.016891       -27.6710 
  44   2.0000      -1.015960       -27.6457 
  45   2.0000      -1.014796       -27.6140 
  46   2.0000      -1.010285       -27.4913 
  47   2.0000      -1.009311       -27.4647 
  48   2.0000      -1.007761       -27.4226 
  49   2.0000      -1.004782       -27.3415 
  50   2.0000      -1.003854       -27.3163 
  51   2.0000      -1.003792       -27.3146 
  52   2.0000      -1.001090       -27.2410 
  53   2.0000      -0.999034       -27.1851 
  54   2.0000      -0.994906       -27.0728 
  55   2.0000      -0.990403       -26.9502 
  56   2.0000      -0.985818       -26.8255 
  57   2.0000      -0.979922       -26.6650 
  58   2.0000      -0.802975       -21.8501 
  59   2.0000      -0.728777       -19.8310 
  60   2.0000      -0.637252       -17.3405 
  61   2.0000      -0.621816       -16.9205 
  62   2.0000      -0.610075       -16.6010 
  63   2.0000      -0.600172       -16.3315 
  64   2.0000      -0.589985       -16.0543 
  65   2.0000      -0.567676       -15.4473 
  66   2.0000      -0.564318       -15.3559 
  67   2.0000      -0.562193       -15.2981 
  68   2.0000      -0.556723       -15.1492 
  69   2.0000      -0.556103       -15.1323 
  70   2.0000      -0.546948       -14.8832 
  71   2.0000      -0.544440       -14.8150 
  72   2.0000      -0.543691       -14.7946 
  73   2.0000      -0.541948       -14.7472 
  74   2.0000      -0.537842       -14.6354 
  75   2.0000      -0.536304       -14.5936 
  76   2.0000      -0.535977       -14.5847 
  77   2.0000      -0.533517       -14.5177 
  78   2.0000      -0.530294       -14.4300 
  79   2.0000      -0.529056       -14.3963 
  80   2.0000      -0.526705       -14.3324 
  81   2.0000      -0.519212       -14.1285 
  82   2.0000      -0.518411       -14.1067 
  83   2.0000      -0.517211       -14.0740 
  84   2.0000      -0.513924       -13.9846 
  85   2.0000      -0.512338       -13.9414 
  86   2.0000      -0.504378       -13.7248 
  87   2.0000      -0.495630       -13.4868 
  88   2.0000      -0.492945       -13.4137 
  89   2.0000      -0.492456       -13.4004 
  90   2.0000      -0.478862       -13.0305 
  91   2.0000      -0.459708       -12.5093 
  92   2.0000      -0.457713       -12.4550 
  93   2.0000      -0.451621       -12.2892 
  94   2.0000      -0.447492       -12.1769 
  95   2.0000      -0.445489       -12.1224 
  96   2.0000      -0.429704       -11.6928 
  97   2.0000      -0.423989       -11.5373 
  98   2.0000      -0.423226       -11.5166 
  99   2.0000      -0.418762       -11.3951 
 100   2.0000      -0.417568       -11.3626 
 101   2.0000      -0.415470       -11.3055 
 102   2.0000      -0.414268       -11.2728 
 103   2.0000      -0.411942       -11.2095 
 104   2.0000      -0.410041       -11.1578 
 105   2.0000      -0.409906       -11.1541 
 106   2.0000      -0.408842       -11.1252 
 107   2.0000      -0.406505       -11.0616 
 108   2.0000      -0.404893       -11.0177 
 109   2.0000      -0.404062       -10.9951 
 110   2.0000      -0.399014       -10.8577 
 111   2.0000      -0.394804       -10.7432 
 112   2.0000      -0.390802       -10.6343 
 113   2.0000      -0.388492       -10.5714 
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 1020   0.0000       2.156454        58.6801 
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 1022   0.0000       2.162210        58.8367 
 1023   0.0000       2.162979        58.8576 
 1024   0.0000       2.166565        58.9552 
 1025   0.0000       2.168754        59.0148 
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 1027   0.0000       2.171657        59.0938 
 1028   0.0000       2.172590        59.1192 
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 1037   0.0000       2.195845        59.7520 
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 1043   0.0000       2.207310        60.0640 
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 1045   0.0000       2.209800        60.1317 
 1046   0.0000       2.214635        60.2633 
 1047   0.0000       2.216843        60.3234 
 1048   0.0000       2.218278        60.3624 
 1049   0.0000       2.220300        60.4174 
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 1066   0.0000       2.257609        61.4327 
 1067   0.0000       2.260084        61.5000 
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 1077   0.0000       2.283582        62.1394 
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 1079   0.0000       2.290775        62.3352 
 1080   0.0000       2.294580        62.4387 
 1081   0.0000       2.295477        62.4631 
 1082   0.0000       2.298757        62.5523 
 1083   0.0000       2.301151        62.6175 
 1084   0.0000       2.302990        62.6675 
 1085   0.0000       2.306128        62.7529 
 1086   0.0000       2.307729        62.7965 
 1087   0.0000       2.310053        62.8597 
 1088   0.0000       2.314224        62.9732 
 1089   0.0000       2.319549        63.1181 
 1090   0.0000       2.321151        63.1617 
 1091   0.0000       2.323267        63.2193 
 1092   0.0000       2.324628        63.2563 
 1093   0.0000       2.329540        63.3900 
 1094   0.0000       2.332583        63.4728 
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 1096   0.0000       2.338883        63.6442 
 1097   0.0000       2.341640        63.7193 
 1098   0.0000       2.344516        63.7975 
 1099   0.0000       2.345714        63.8301 
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 1105   0.0000       2.363464        64.3131 
 1106   0.0000       2.367682        64.4279 
 1107   0.0000       2.369957        64.4898 
 1108   0.0000       2.372349        64.5549 
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 1114   0.0000       2.389178        65.0129 
 1115   0.0000       2.391529        65.0768 
 1116   0.0000       2.394361        65.1539 
 1117   0.0000       2.396868        65.2221 
 1118   0.0000       2.398262        65.2600 
 1119   0.0000       2.401275        65.3420 
 1120   0.0000       2.404255        65.4231 
 1121   0.0000       2.408621        65.5419 
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 1123   0.0000       2.415778        65.7367 
 1124   0.0000       2.416876        65.7665 
 1125   0.0000       2.420459        65.8640 
 1126   0.0000       2.422376        65.9162 
 1127   0.0000       2.426758        66.0354 
 1128   0.0000       2.432835        66.2008 
 1129   0.0000       2.435145        66.2637 
 1130   0.0000       2.436064        66.2887 
 1131   0.0000       2.441481        66.4361 
 1132   0.0000       2.445312        66.5403 
 1133   0.0000       2.451158        66.6994 
 1134   0.0000       2.451829        66.7177 
 1135   0.0000       2.455031        66.8048 
 1136   0.0000       2.457135        66.8620 
 1137   0.0000       2.463390        67.0322 
 1138   0.0000       2.465907        67.1007 
 1139   0.0000       2.469438        67.1968 
 1140   0.0000       2.472939        67.2921 
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 1143   0.0000       2.482335        67.5478 
 1144   0.0000       2.485429        67.6320 
 1145   0.0000       2.489410        67.7403 
 1146   0.0000       2.493461        67.8505 
 1147   0.0000       2.497275        67.9543 
 1148   0.0000       2.499796        68.0229 
 1149   0.0000       2.502374        68.0931 
 1150   0.0000       2.505290        68.1724 
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 1152   0.0000       2.514163        68.4139 
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 1157   0.0000       2.531738        68.8921 
 1158   0.0000       2.534713        68.9730 
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 1160   0.0000       2.544235        69.2322 
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 1163   0.0000       2.553798        69.4924 
 1164   0.0000       2.559661        69.6519 
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 1167   0.0000       2.570536        69.9478 
 1168   0.0000       2.577525        70.1380 
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 1177   0.0000       2.606902        70.9374 
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 1180   0.0000       2.625034        71.4308 
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 1205   0.0000       2.766523        75.2809 
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 1224   0.0000       2.919585        79.4459 
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 1450   0.0000       3.941560       107.2553 
 1451   0.0000       3.942363       107.2771 
 1452   0.0000       3.947915       107.4282 
 1453   0.0000       3.949558       107.4729 
 1454   0.0000       3.952482       107.5525 
 1455   0.0000       3.953378       107.5769 
 1456   0.0000       3.958085       107.7050 
 1457   0.0000       3.959466       107.7425 
 1458   0.0000       3.962509       107.8254 
 1459   0.0000       3.964856       107.8892 
 1460   0.0000       3.968458       107.9872 
 1461   0.0000       3.970373       108.0393 
 1462   0.0000       3.971671       108.0747 
 1463   0.0000       3.975020       108.1658 
 1464   0.0000       3.976610       108.2091 
 1465   0.0000       3.977666       108.2378 
 1466   0.0000       3.983554       108.3980 
 1467   0.0000       3.985408       108.4485 
 1468   0.0000       3.988828       108.5415 
 1469   0.0000       3.990278       108.5810 
 1470   0.0000       3.992748       108.6482 
 1471   0.0000       3.994970       108.7087 
 1472   0.0000       3.998834       108.8138 
 1473   0.0000       4.000323       108.8543 
 1474   0.0000       4.003074       108.9292 
 1475   0.0000       4.006846       109.0318 
 1476   0.0000       4.009098       109.0931 
 1477   0.0000       4.011183       109.1498 
 1478   0.0000       4.012996       109.1992 
 1479   0.0000       4.017638       109.3255 
 1480   0.0000       4.018457       109.3478 
 1481   0.0000       4.021347       109.4264 
 1482   0.0000       4.023646       109.4890 
 1483   0.0000       4.024279       109.5062 
 1484   0.0000       4.029201       109.6401 
 1485   0.0000       4.030555       109.6770 
 1486   0.0000       4.032757       109.7369 
 1487   0.0000       4.035161       109.8023 
 1488   0.0000       4.039475       109.9197 
 1489   0.0000       4.041435       109.9730 
 1490   0.0000       4.043040       110.0167 
 1491   0.0000       4.046887       110.1214 
 1492   0.0000       4.050542       110.2208 
 1493   0.0000       4.052359       110.2703 
 1494   0.0000       4.053391       110.2984 
 1495   0.0000       4.056421       110.3808 
 1496   0.0000       4.058124       110.4272 
 1497   0.0000       4.061066       110.5072 
 1498   0.0000       4.062959       110.5587 
 1499   0.0000       4.066001       110.6415 
 1500   0.0000       4.068048       110.6972 
 1501   0.0000       4.068996       110.7230 
 1502   0.0000       4.070610       110.7669 
 1503   0.0000       4.072952       110.8307 
 1504   0.0000       4.077060       110.9424 
 1505   0.0000       4.079024       110.9959 
 1506   0.0000       4.080015       111.0229 
 1507   0.0000       4.084125       111.1347 
 1508   0.0000       4.086888       111.2099 
 1509   0.0000       4.089679       111.2858 
 1510   0.0000       4.091014       111.3222 
 1511   0.0000       4.092776       111.3701 
 1512   0.0000       4.098898       111.5367 
 1513   0.0000       4.102298       111.6292 
 1514   0.0000       4.102980       111.6478 
 1515   0.0000       4.104870       111.6992 
 1516   0.0000       4.109378       111.8219 
 1517   0.0000       4.111539       111.8807 
 1518   0.0000       4.113797       111.9421 
 1519   0.0000       4.114929       111.9729 
 1520   0.0000       4.116233       112.0084 
 1521   0.0000       4.118573       112.0721 
 1522   0.0000       4.120840       112.1338 
 1523   0.0000       4.122583       112.1812 
 1524   0.0000       4.125607       112.2635 
 1525   0.0000       4.127621       112.3183 
 1526   0.0000       4.128928       112.3538 
 1527   0.0000       4.132072       112.4394 
 1528   0.0000       4.137579       112.5893 
 1529   0.0000       4.138266       112.6079 
 1530   0.0000       4.141403       112.6933 
 1531   0.0000       4.142154       112.7137 
 1532   0.0000       4.148325       112.8817 
 1533   0.0000       4.152525       112.9959 
 1534   0.0000       4.156282       113.0982 
 1535   0.0000       4.160303       113.2076 
 1536   0.0000       4.161975       113.2531 
 1537   0.0000       4.164059       113.3098 
 1538   0.0000       4.169045       113.4455 
 1539   0.0000       4.169721       113.4639 
 1540   0.0000       4.172903       113.5505 
 1541   0.0000       4.175906       113.6322 
 1542   0.0000       4.178888       113.7133 
 1543   0.0000       4.179539       113.7310 
 1544   0.0000       4.183265       113.8324 
 1545   0.0000       4.186431       113.9186 
 1546   0.0000       4.187349       113.9435 
 1547   0.0000       4.189381       113.9988 
 1548   0.0000       4.192199       114.0755 
 1549   0.0000       4.195870       114.1754 
 1550   0.0000       4.200075       114.2899 
 1551   0.0000       4.204331       114.4057 
 1552   0.0000       4.205845       114.4469 
 1553   0.0000       4.209143       114.5366 
 1554   0.0000       4.213010       114.6418 
 1555   0.0000       4.215891       114.7202 
 1556   0.0000       4.218041       114.7787 
 1557   0.0000       4.220226       114.8382 
 1558   0.0000       4.227717       115.0420 
 1559   0.0000       4.229192       115.0822 
 1560   0.0000       4.231394       115.1421 
 1561   0.0000       4.236697       115.2864 
 1562   0.0000       4.237389       115.3052 
 1563   0.0000       4.240954       115.4022 
 1564   0.0000       4.242288       115.4385 
 1565   0.0000       4.245441       115.5243 
 1566   0.0000       4.248737       115.6140 
 1567   0.0000       4.256002       115.8117 
 1568   0.0000       4.257763       115.8596 
 1569   0.0000       4.261595       115.9639 
 1570   0.0000       4.266668       116.1019 
 1571   0.0000       4.271328       116.2287 
 1572   0.0000       4.275451       116.3409 
 1573   0.0000       4.278936       116.4358 
 1574   0.0000       4.281729       116.5118 
 1575   0.0000       4.283349       116.5559 
 1576   0.0000       4.287437       116.6671 
 1577   0.0000       4.291828       116.7866 
 1578   0.0000       4.295179       116.8778 
 1579   0.0000       4.295818       116.8952 
 1580   0.0000       4.303165       117.0951 
 1581   0.0000       4.304621       117.1347 
 1582   0.0000       4.308003       117.2267 
 1583   0.0000       4.313416       117.3740 
 1584   0.0000       4.315578       117.4329 
 1585   0.0000       4.321480       117.5934 
 1586   0.0000       4.325710       117.7086 
 1587   0.0000       4.330521       117.8395 
 1588   0.0000       4.332798       117.9014 
 1589   0.0000       4.340796       118.1191 
 1590   0.0000       4.344846       118.2293 
 1591   0.0000       4.347451       118.3001 
 1592   0.0000       4.350693       118.3884 
 1593   0.0000       4.352135       118.4276 
 1594   0.0000       4.357737       118.5800 
 1595   0.0000       4.360070       118.6435 
 1596   0.0000       4.363976       118.7498 
 1597   0.0000       4.371601       118.9573 
 1598   0.0000       4.374670       119.0408 
 1599   0.0000       4.377810       119.1263 
 1600   0.0000       4.381994       119.2401 
 1601   0.0000       4.386619       119.3660 
 1602   0.0000       4.392583       119.5283 
 1603   0.0000       4.397135       119.6521 
 1604   0.0000       4.399846       119.7259 
 1605   0.0000       4.405642       119.8836 
 1606   0.0000       4.410511       120.0161 
 1607   0.0000       4.411020       120.0300 
 1608   0.0000       4.418895       120.2443 
 1609   0.0000       4.425329       120.4193 
 1610   0.0000       4.434381       120.6656 
 1611   0.0000       4.436686       120.7284 
 1612   0.0000       4.438227       120.7703 
 1613   0.0000       4.447792       121.0306 
 1614   0.0000       4.448223       121.0423 
 1615   0.0000       4.458249       121.3151 
 1616   0.0000       4.460106       121.3656 
 1617   0.0000       4.478052       121.8540 
 1618   0.0000       4.481392       121.9449 
 1619   0.0000       4.483952       122.0145 
 1620   0.0000       4.489792       122.1734 
 1621   0.0000       4.491531       122.2208 
 1622   0.0000       4.496679       122.3609 
 1623   0.0000       4.502346       122.5151 
 1624   0.0000       4.513863       122.8285 
 1625   0.0000       4.518860       122.9644 
 1626   0.0000       4.522158       123.0542 
 1627   0.0000       4.534598       123.3927 
 1628   0.0000       4.540077       123.5418 
 1629   0.0000       4.543550       123.6363 
 1630   0.0000       4.547246       123.7369 
 1631   0.0000       4.553875       123.9172 
 1632   0.0000       4.561323       124.1199 
 1633   0.0000       4.567874       124.2982 
 1634   0.0000       4.569141       124.3326 
 1635   0.0000       4.574703       124.4840 
 1636   0.0000       4.579403       124.6119 
 1637   0.0000       4.584429       124.7486 
 1638   0.0000       4.593123       124.9852 
 1639   0.0000       4.594498       125.0226 
 1640   0.0000       4.608958       125.4161 
 1641   0.0000       4.616263       125.6149 
 1642   0.0000       4.623318       125.8069 
 1643   0.0000       4.634856       126.1208 
 1644   0.0000       4.643583       126.3583 
 1645   0.0000       4.644517       126.3837 
 1646   0.0000       4.651565       126.5755 
 1647   0.0000       4.658585       126.7665 
 1648   0.0000       4.660325       126.8139 
 1649   0.0000       4.664274       126.9213 
 1650   0.0000       4.667501       127.0091 
 1651   0.0000       4.670748       127.0975 
 1652   0.0000       4.676562       127.2557 
 1653   0.0000       4.677413       127.2789 
 1654   0.0000       4.682604       127.4201 
 1655   0.0000       4.685859       127.5087 
 1656   0.0000       4.690400       127.6323 
 1657   0.0000       4.698586       127.8550 
 1658   0.0000       4.701076       127.9228 
 1659   0.0000       4.704315       128.0109 
 1660   0.0000       4.708710       128.1305 
 1661   0.0000       4.710953       128.1915 
 1662   0.0000       4.713000       128.2472 
 1663   0.0000       4.714629       128.2916 
 1664   0.0000       4.719286       128.4183 
 1665   0.0000       4.722095       128.4947 
 1666   0.0000       4.724103       128.5494 
 1667   0.0000       4.726231       128.6073 
 1668   0.0000       4.733335       128.8006 
 1669   0.0000       4.734633       128.8359 
 1670   0.0000       4.736334       128.8822 
 1671   0.0000       4.737870       128.9240 
 1672   0.0000       4.740102       128.9847 
 1673   0.0000       4.744500       129.1044 
 1674   0.0000       4.749974       129.2534 
 1675   0.0000       4.753606       129.3522 
 1676   0.0000       4.758767       129.4926 
 1677   0.0000       4.763647       129.6254 
 1678   0.0000       4.764682       129.6536 
 1679   0.0000       4.768009       129.7441 
 1680   0.0000       4.773503       129.8936 
 1681   0.0000       4.775774       129.9554 
 1682   0.0000       4.777139       129.9926 
 1683   0.0000       4.782126       130.1283 
 1684   0.0000       4.783513       130.1660 
 1685   0.0000       4.787469       130.2737 
 1686   0.0000       4.791162       130.3741 
 1687   0.0000       4.794057       130.4529 
 1688   0.0000       4.795831       130.5012 
 1689   0.0000       4.797627       130.5501 
 1690   0.0000       4.801245       130.6485 
 1691   0.0000       4.808442       130.8443 
 1692   0.0000       4.809418       130.8709 
 1693   0.0000       4.812215       130.9470 
 1694   0.0000       4.815628       131.0399 
 1695   0.0000       4.816697       131.0690 
 1696   0.0000       4.820132       131.1625 
 1697   0.0000       4.822817       131.2355 
 1698   0.0000       4.826039       131.3232 
 1699   0.0000       4.831760       131.4789 
 1700   0.0000       4.835296       131.5751 
 1701   0.0000       4.838511       131.6626 
 1702   0.0000       4.840122       131.7064 
 1703   0.0000       4.843516       131.7988 
 1704   0.0000       4.845404       131.8501 
 1705   0.0000       4.850240       131.9817 
 1706   0.0000       4.853053       132.0583 
 1707   0.0000       4.856144       132.1424 
 1708   0.0000       4.857446       132.1778 
 1709   0.0000       4.861297       132.2826 
 1710   0.0000       4.861447       132.2867 
 1711   0.0000       4.865006       132.3835 
 1712   0.0000       4.869092       132.4947 
 1713   0.0000       4.870959       132.5455 
 1714   0.0000       4.877411       132.7211 
 1715   0.0000       4.880435       132.8034 
 1716   0.0000       4.887271       132.9894 
 1717   0.0000       4.891050       133.0922 
 1718   0.0000       4.894729       133.1924 
 1719   0.0000       4.898666       133.2995 
 1720   0.0000       4.899812       133.3307 
 1721   0.0000       4.904100       133.4473 
 1722   0.0000       4.907283       133.5340 
 1723   0.0000       4.908217       133.5594 
 1724   0.0000       4.911058       133.6367 
 1725   0.0000       4.915320       133.7526 
 1726   0.0000       4.919221       133.8588 
 1727   0.0000       4.925686       134.0347 
 1728   0.0000       4.926917       134.0682 
 1729   0.0000       4.928560       134.1129 
 1730   0.0000       4.935092       134.2907 
 1731   0.0000       4.936080       134.3176 
 1732   0.0000       4.937298       134.3507 
 1733   0.0000       4.944971       134.5595 
 1734   0.0000       4.946309       134.5959 
 1735   0.0000       4.949572       134.6847 
 1736   0.0000       4.952744       134.7710 
 1737   0.0000       4.958484       134.9272 
 1738   0.0000       4.962846       135.0459 
 1739   0.0000       4.967093       135.1615 
 1740   0.0000       4.971383       135.2782 
 1741   0.0000       4.973463       135.3348 
 1742   0.0000       4.975470       135.3894 
 1743   0.0000       4.982165       135.5716 
 1744   0.0000       4.986407       135.6870 
 1745   0.0000       4.988867       135.7540 
 1746   0.0000       4.995850       135.9440 
 1747   0.0000       5.004382       136.1762 
 1748   0.0000       5.007862       136.2709 
 1749   0.0000       5.010220       136.3350 
 1750   0.0000       5.015263       136.4722 
 1751   0.0000       5.016597       136.5085 
 1752   0.0000       5.021897       136.6528 
 1753   0.0000       5.025494       136.7506 
 1754   0.0000       5.027439       136.8036 
 1755   0.0000       5.030836       136.8960 
 1756   0.0000       5.034184       136.9871 
 1757   0.0000       5.041180       137.1775 
 1758   0.0000       5.042366       137.2098 
 1759   0.0000       5.048773       137.3841 
 1760   0.0000       5.051940       137.4703 
 1761   0.0000       5.052911       137.4967 
 1762   0.0000       5.055108       137.5565 
 1763   0.0000       5.062782       137.7653 
 1764   0.0000       5.066194       137.8581 
 1765   0.0000       5.070938       137.9872 
 1766   0.0000       5.071645       138.0065 
 1767   0.0000       5.080479       138.2468 
 1768   0.0000       5.086005       138.3972 
 1769   0.0000       5.090999       138.5331 
 1770   0.0000       5.097099       138.6991 
 1771   0.0000       5.099504       138.7646 
 1772   0.0000       5.104632       138.9041 
 1773   0.0000       5.115460       139.1987 
 1774   0.0000       5.123304       139.4122 
 1775   0.0000       5.126442       139.4976 
 1776   0.0000       5.131365       139.6315 
 1777   0.0000       5.138715       139.8315 
 1778   0.0000       5.142507       139.9347 
 1779   0.0000       5.145156       140.0068 
 1780   0.0000       5.157362       140.3390 
 1781   0.0000       5.160910       140.4355 
 1782   0.0000       5.167496       140.6147 
 1783   0.0000       5.176007       140.8463 
 1784   0.0000       5.176933       140.8715 
 1785   0.0000       5.179817       140.9500 
 1786   0.0000       5.182643       141.0269 
 1787   0.0000       5.189801       141.2217 
 1788   0.0000       5.201801       141.5482 
 1789   0.0000       5.205951       141.6611 
 1790   0.0000       5.208001       141.7169 
 1791   0.0000       5.208672       141.7352 
 1792   0.0000       5.211392       141.8092 
 1793   0.0000       5.225155       142.1837 
 1794   0.0000       5.230159       142.3199 
 1795   0.0000       5.238746       142.5535 
 1796   0.0000       5.245724       142.7434 
 1797   0.0000       5.261768       143.1800 
 1798   0.0000       5.263965       143.2398 
 1799   0.0000       5.273713       143.5050 
 1800   0.0000       5.280886       143.7002 
 1801   0.0000       5.283353       143.7673 
 1802   0.0000       5.289405       143.9320 
 1803   0.0000       5.291595       143.9916 
 1804   0.0000       5.293944       144.0555 
 1805   0.0000       5.306297       144.3917 
 1806   0.0000       5.314486       144.6145 
 1807   0.0000       5.314827       144.6238 
 1808   0.0000       5.338503       145.2681 
 1809   0.0000       5.344278       145.4252 
 1810   0.0000       5.352701       145.6544 
 1811   0.0000       5.362512       145.9214 
 1812   0.0000       5.368252       146.0776 
 1813   0.0000       5.372034       146.1805 
 1814   0.0000       5.380922       146.4223 
 1815   0.0000       5.392946       146.7495 
 1816   0.0000       5.400267       146.9487 
 1817   0.0000       5.410897       147.2380 
 1818   0.0000       5.417605       147.4205 
 1819   0.0000       5.426942       147.6746 
 1820   0.0000       5.430392       147.7685 
 1821   0.0000       5.441310       148.0656 
 1822   0.0000       5.451240       148.3358 
 1823   0.0000       5.452627       148.3735 
 1824   0.0000       5.461817       148.6236 
 1825   0.0000       5.467785       148.7860 
 1826   0.0000       5.471533       148.8880 
 1827   0.0000       5.485818       149.2767 
 1828   0.0000       5.489521       149.3775 
 1829   0.0000       5.518166       150.1569 
 1830   0.0000       5.533850       150.5837 
 1831   0.0000       5.539284       150.7316 
 1832   0.0000       5.555928       151.1845 
 1833   0.0000       5.559102       151.2709 
 1834   0.0000       5.563523       151.3912 
 1835   0.0000       5.593092       152.1958 
 1836   0.0000       5.601701       152.4300 
 1837   0.0000       5.605979       152.5464 
 1838   0.0000       5.609393       152.6393 
 1839   0.0000       5.626396       153.1020 
 1840   0.0000       5.633560       153.2970 
 1841   0.0000       5.637766       153.4114 
 1842   0.0000       5.646870       153.6591 
 1843   0.0000       5.651174       153.7762 
 1844   0.0000       5.652759       153.8194 
 1845   0.0000       5.657845       153.9578 
 1846   0.0000       5.666811       154.2018 
 1847   0.0000       5.680681       154.5792 
 1848   0.0000       5.696118       154.9993 
 1849   0.0000       5.707512       155.3093 
 1850   0.0000       5.723893       155.7550 
 1851   0.0000       5.734074       156.0321 
 1852   0.0000       5.743784       156.2963 
 1853   0.0000       5.752151       156.5240 
 1854   0.0000       5.778751       157.2478 
 1855   0.0000       5.787776       157.4934 
 1856   0.0000       5.797272       157.7518 
 1857   0.0000       5.806591       158.0054 
 1858   0.0000       5.814745       158.2273 
 1859   0.0000       5.822715       158.4441 
 1860   0.0000       5.827655       158.5786 
 1861   0.0000       5.834402       158.7621 
 1862   0.0000       5.846073       159.0797 
 1863   0.0000       5.850090       159.1890 
 1864   0.0000       5.862106       159.5160 
 1865   0.0000       5.864678       159.5860 
 1866   0.0000       5.869144       159.7075 
 1867   0.0000       5.879276       159.9832 
 1868   0.0000       5.903809       160.6508 
 1869   0.0000       5.912924       160.8988 
 1870   0.0000       5.914841       160.9510 
 1871   0.0000       5.947023       161.8267 
 1872   0.0000       5.957709       162.1175 
 1873   0.0000       5.968474       162.4104 
 1874   0.0000       5.972754       162.5269 
 1875   0.0000       5.984669       162.8511 
 1876   0.0000       5.993300       163.0860 
 1877   0.0000       5.998968       163.2402 
 1878   0.0000       6.007556       163.4739 
 1879   0.0000       6.009734       163.5332 
 1880   0.0000       6.016559       163.7189 
 1881   0.0000       6.017688       163.7496 
 1882   0.0000       6.020358       163.8223 
 1883   0.0000       6.022472       163.8798 
 1884   0.0000       6.035792       164.2423 
 1885   0.0000       6.039649       164.3472 
 1886   0.0000       6.040317       164.3654 
 1887   0.0000       6.042979       164.4378 
 1888   0.0000       6.044958       164.4917 
 1889   0.0000       6.048061       164.5761 
 1890   0.0000       6.048766       164.5953 
 1891   0.0000       6.060110       164.9040 
 1892   0.0000       6.060865       164.9245 
 1893   0.0000       6.063456       164.9950 
 1894   0.0000       6.065814       165.0592 
 1895   0.0000       6.073082       165.2570 
 1896   0.0000       6.081060       165.4740 
 1897   0.0000       6.090646       165.7349 
 1898   0.0000       6.094841       165.8491 
 1899   0.0000       6.099169       165.9668 
 1900   0.0000       6.101922       166.0417 
 1901   0.0000       6.104792       166.1198 
 1902   0.0000       6.108968       166.2335 
 1903   0.0000       6.112181       166.3209 
 1904   0.0000       6.115212       166.4034 
 1905   0.0000       6.127060       166.7258 
 1906   0.0000       6.130361       166.8156 
 1907   0.0000       6.132633       166.8774 
 1908   0.0000       6.136088       166.9714 
 1909   0.0000       6.145137       167.2177 
 1910   0.0000       6.150684       167.3686 
 1911   0.0000       6.156065       167.5151 
 1912   0.0000       6.164658       167.7489 
 1913   0.0000       6.172154       167.9529 
 1914   0.0000       6.177031       168.0856 
 1915   0.0000       6.181431       168.2053 
 1916   0.0000       6.188917       168.4090 
 1917   0.0000       6.192989       168.5198 
 1918   0.0000       6.198841       168.6790 
 1919   0.0000       6.204597       168.8357 
 1920   0.0000       6.216989       169.1729 
 1921   0.0000       6.225737       169.4109 
 1922   0.0000       6.234172       169.6405 
 1923   0.0000       6.242148       169.8575 
 1924   0.0000       6.244344       169.9172 
 1925   0.0000       6.250492       170.0845 
 1926   0.0000       6.255724       170.2269 
 1927   0.0000       6.258960       170.3150 
 1928   0.0000       6.261756       170.3910 
 1929   0.0000       6.268121       170.5642 
 1930   0.0000       6.275516       170.7655 
 1931   0.0000       6.279686       170.8789 
 1932   0.0000       6.283260       170.9762 
 1933   0.0000       6.288244       171.1118 
 1934   0.0000       6.295963       171.3219 
 1935   0.0000       6.309178       171.6815 
 1936   0.0000       6.311469       171.7438 
 1937   0.0000       6.326251       172.1460 
 1938   0.0000       6.342008       172.5748 
 1939   0.0000       6.348367       172.7478 
 1940   0.0000       6.361614       173.1083 
 1941   0.0000       6.372727       173.4107 
 1942   0.0000       6.376005       173.4999 
 1943   0.0000       6.388267       173.8336 
 1944   0.0000       6.396128       174.0475 
 1945   0.0000       6.407940       174.3689 
 1946   0.0000       6.415055       174.5625 
 1947   0.0000       6.418592       174.6588 
 1948   0.0000       6.427304       174.8958 
 1949   0.0000       6.442083       175.2980 
 1950   0.0000       6.448665       175.4771 
 1951   0.0000       6.452143       175.5717 
 1952   0.0000       6.454204       175.6278 
 1953   0.0000       6.457430       175.7156 
 1954   0.0000       6.470277       176.0652 
 1955   0.0000       6.476132       176.2245 
 1956   0.0000       6.485171       176.4705 
 1957   0.0000       6.501469       176.9140 
 1958   0.0000       6.505461       177.0226 
 1959   0.0000       6.510803       177.1680 
 1960   0.0000       6.513572       177.2433 
 1961   0.0000       6.518573       177.3794 
 1962   0.0000       6.524343       177.5364 
 1963   0.0000       6.533693       177.7908 
 1964   0.0000       6.547423       178.1644 
 1965   0.0000       6.549845       178.2303 
 1966   0.0000       6.555396       178.3814 
 1967   0.0000       6.561742       178.5541 
 1968   0.0000       6.563754       178.6088 
 1969   0.0000       6.569707       178.7708 
 1970   0.0000       6.571724       178.8257 
 1971   0.0000       6.578411       179.0077 
 1972   0.0000       6.579391       179.0343 
 1973   0.0000       6.580344       179.0603 
 1974   0.0000       6.584135       179.1634 
 1975   0.0000       6.586725       179.2339 
 1976   0.0000       6.591117       179.3534 
 1977   0.0000       6.593154       179.4088 
 1978   0.0000       6.594360       179.4417 
 1979   0.0000       6.595523       179.4733 
 1980   0.0000       6.596774       179.5074 
 1981   0.0000       6.604757       179.7246 
 1982   0.0000       6.607489       179.7989 
 1983   0.0000       6.610384       179.8777 
 1984   0.0000       6.617339       180.0670 
 1985   0.0000       6.619869       180.1358 
 1986   0.0000       6.620637       180.1567 
 1987   0.0000       6.621341       180.1759 
 1988   0.0000       6.624668       180.2664 
 1989   0.0000       6.629373       180.3944 
 1990   0.0000       6.630358       180.4212 
 1991   0.0000       6.632027       180.4666 
 1992   0.0000       6.634426       180.5319 
 1993   0.0000       6.635577       180.5632 
 1994   0.0000       6.635980       180.5742 
 1995   0.0000       6.639370       180.6664 
 1996   0.0000       6.641751       180.7312 
 1997   0.0000       6.645533       180.8342 
 1998   0.0000       6.650231       180.9620 
 1999   0.0000       6.650612       180.9724 
 2000   0.0000       6.653912       181.0621 
 2001   0.0000       6.654627       181.0816 
 2002   0.0000       6.654836       181.0873 
 2003   0.0000       6.658366       181.1833 
 2004   0.0000       6.659626       181.2176 
 2005   0.0000       6.662929       181.3075 
 2006   0.0000       6.664840       181.3595 
 2007   0.0000       6.668625       181.4625 
 2008   0.0000       6.671163       181.5316 
 2009   0.0000       6.674807       181.6307 
 2010   0.0000       6.676207       181.6688 
 2011   0.0000       6.678028       181.7184 
 2012   0.0000       6.679502       181.7585 
 2013   0.0000       6.684240       181.8874 
 2014   0.0000       6.685488       181.9214 
 2015   0.0000       6.688266       181.9970 
 2016   0.0000       6.692239       182.1051 
 2017   0.0000       6.693453       182.1381 
 2018   0.0000       6.694143       182.1569 
 2019   0.0000       6.697447       182.2468 
 2020   0.0000       6.701863       182.3670 
 2021   0.0000       6.703433       182.4097 
 2022   0.0000       6.706308       182.4879 
 2023   0.0000       6.707495       182.5202 
 2024   0.0000       6.710645       182.6059 
 2025   0.0000       6.714106       182.7001 
 2026   0.0000       6.715666       182.7426 
 2027   0.0000       6.720188       182.8656 
 2028   0.0000       6.721720       182.9073 
 2029   0.0000       6.722598       182.9312 
 2030   0.0000       6.723960       182.9683 
 2031   0.0000       6.726269       183.0311 
 2032   0.0000       6.729962       183.1316 
 2033   0.0000       6.735394       183.2794 
 2034   0.0000       6.737254       183.3300 
 2035   0.0000       6.739627       183.3946 
 2036   0.0000       6.741049       183.4333 
 2037   0.0000       6.745344       183.5501 
 2038   0.0000       6.747081       183.5974 
 2039   0.0000       6.750731       183.6967 
 2040   0.0000       6.755008       183.8131 
 2041   0.0000       6.755482       183.8260 
 2042   0.0000       6.757244       183.8740 
 2043   0.0000       6.759120       183.9250 
 2044   0.0000       6.760860       183.9723 
 2045   0.0000       6.764175       184.0626 
 2046   0.0000       6.766271       184.1196 
 2047   0.0000       6.768598       184.1829 
 2048   0.0000       6.771915       184.2732 
 2049   0.0000       6.773694       184.3216 
 2050   0.0000       6.776851       184.4075 
 2051   0.0000       6.778742       184.4590 
 2052   0.0000       6.779854       184.4892 
 2053   0.0000       6.784723       184.6217 
 2054   0.0000       6.785371       184.6393 
 2055   0.0000       6.786260       184.6635 
 2056   0.0000       6.794775       184.8952 
 2057   0.0000       6.795853       184.9246 
 2058   0.0000       6.799578       185.0259 
 2059   0.0000       6.801230       185.0709 
 2060   0.0000       6.806771       185.2216 
 2061   0.0000       6.808395       185.2658 
 2062   0.0000       6.812008       185.3642 
 2063   0.0000       6.813490       185.4045 
 2064   0.0000       6.819549       185.5694 
 2065   0.0000       6.820029       185.5824 
 2066   0.0000       6.824099       185.6932 
 2067   0.0000       6.826677       185.7633 
 2068   0.0000       6.828383       185.8098 
 2069   0.0000       6.831954       185.9069 
 2070   0.0000       6.834126       185.9660 
 2071   0.0000       6.838400       186.0823 
 2072   0.0000       6.841800       186.1748 
 2073   0.0000       6.845184       186.2669 
 2074   0.0000       6.846763       186.3099 
 2075   0.0000       6.849559       186.3860 
 2076   0.0000       6.851179       186.4301 
 2077   0.0000       6.853490       186.4930 
 2078   0.0000       6.857551       186.6035 
 2079   0.0000       6.860552       186.6851 
 2080   0.0000       6.861848       186.7204 
 2081   0.0000       6.869573       186.9306 
 2082   0.0000       6.873805       187.0457 
 2083   0.0000       6.877574       187.1483 
 2084   0.0000       6.881033       187.2424 
 2085   0.0000       6.882518       187.2828 
 2086   0.0000       6.886241       187.3841 
 2087   0.0000       6.892243       187.5475 
 2088   0.0000       6.895128       187.6260 
 2089   0.0000       6.896046       187.6510 
 2090   0.0000       6.901268       187.7931 
 2091   0.0000       6.904440       187.8794 
 2092   0.0000       6.907214       187.9548 
 2093   0.0000       6.911474       188.0708 
 2094   0.0000       6.914005       188.1396 
 2095   0.0000       6.916974       188.2204 
 2096   0.0000       6.921494       188.3434 
 2097   0.0000       6.924969       188.4380 
 2098   0.0000       6.931104       188.6049 
 2099   0.0000       6.935550       188.7259 
 2100   0.0000       6.942272       188.9088 
 2101   0.0000       6.945996       189.0102 
 2102   0.0000       6.950045       189.1203 
 2103   0.0000       6.953453       189.2131 
 2104   0.0000       6.960146       189.3952 
 2105   0.0000       6.962951       189.4715 
 2106   0.0000       6.963477       189.4858 
 2107   0.0000       6.969421       189.6476 
 2108   0.0000       6.976187       189.8317 
 2109   0.0000       6.984026       190.0450 
 2110   0.0000       6.990097       190.2102 
 2111   0.0000       6.991428       190.2464 
 2112   0.0000       7.004168       190.5931 
 2113   0.0000       7.006918       190.6679 
 2114   0.0000       7.010119       190.7550 
 2115   0.0000       7.014748       190.8810 
 2116   0.0000       7.020087       191.0263 
 2117   0.0000       7.023583       191.1214 
 2118   0.0000       7.030092       191.2985 
 2119   0.0000       7.032353       191.3601 
 2120   0.0000       7.043346       191.6592 
 2121   0.0000       7.045020       191.7047 
 2122   0.0000       7.053665       191.9400 
 2123   0.0000       7.054128       191.9526 
 2124   0.0000       7.063499       192.2076 
 2125   0.0000       7.065000       192.2484 
 2126   0.0000       7.072244       192.4455 
 2127   0.0000       7.074112       192.4964 
 2128   0.0000       7.083622       192.7552 
 2129   0.0000       7.086444       192.8319 
 2130   0.0000       7.093650       193.0280 
 2131   0.0000       7.103060       193.2841 
 2132   0.0000       7.111541       193.5149 
 2133   0.0000       7.120708       193.7643 
 2134   0.0000       7.126813       193.9304 
 2135   0.0000       7.128834       193.9854 
 2136   0.0000       7.157740       194.7720 
 2137   0.0000       7.163262       194.9223 
 2138   0.0000       7.168194       195.0565 
 2139   0.0000       7.176486       195.2821 
 2140   0.0000       7.186488       195.5543 
 2141   0.0000       7.207760       196.1331 
 2142   0.0000       7.218516       196.4258 
 2143   0.0000       7.224612       196.5917 
 2144   0.0000       7.239641       197.0006 
 2145   0.0000       7.248551       197.2431 
 2146   0.0000       7.254642       197.4088 
 2147   0.0000       7.260107       197.5575 
 2148   0.0000       7.265332       197.6997 
 2149   0.0000       7.267540       197.7598 
 2150   0.0000       7.270379       197.8371 
 2151   0.0000       7.274936       197.9611 
 2152   0.0000       7.279923       198.0968 
 2153   0.0000       7.288725       198.3363 
 2154   0.0000       7.295058       198.5086 
 2155   0.0000       7.296619       198.5511 
 2156   0.0000       7.311174       198.9472 
 2157   0.0000       7.313200       199.0023 
 2158   0.0000       7.321359       199.2243 
 2159   0.0000       7.327812       199.3999 
 2160   0.0000       7.335968       199.6218 
 2161   0.0000       7.341675       199.7771 
 2162   0.0000       7.345462       199.8802 
 2163   0.0000       7.352744       200.0783 
 2164   0.0000       7.358647       200.2390 
 2165   0.0000       7.361209       200.3087 
 2166   0.0000       7.361913       200.3278 
 2167   0.0000       7.369712       200.5401 
 2168   0.0000       7.379733       200.8127 
 2169   0.0000       7.386781       201.0045 
 2170   0.0000       7.391371       201.1294 
 2171   0.0000       7.398763       201.3306 
 2172   0.0000       7.400999       201.3914 
 2173   0.0000       7.405400       201.5112 
 2174   0.0000       7.409356       201.6188 
 2175   0.0000       7.416164       201.8041 
 2176   0.0000       7.423513       202.0041 
 2177   0.0000       7.432474       202.2479 
 2178   0.0000       7.442029       202.5079 
 2179   0.0000       7.442879       202.5310 
 2180   0.0000       7.446862       202.6394 
 2181   0.0000       7.451801       202.7738 
 2182   0.0000       7.461185       203.0292 
 2183   0.0000       7.465412       203.1442 
 2184   0.0000       7.476071       203.4342 
 2185   0.0000       7.484658       203.6679 
 2186   0.0000       7.489401       203.7970 
 2187   0.0000       7.492399       203.8785 
 2188   0.0000       7.503943       204.1927 
 2189   0.0000       7.510983       204.3842 
 2190   0.0000       7.519229       204.6086 
 2191   0.0000       7.524032       204.7393 
 2192   0.0000       7.533695       205.0023 
 2193   0.0000       7.544864       205.3062 
 2194   0.0000       7.548195       205.3968 
 2195   0.0000       7.557222       205.6425 
 2196   0.0000       7.560302       205.7263 
 2197   0.0000       7.573720       206.0914 
 2198   0.0000       7.580871       206.2860 
 2199   0.0000       7.596039       206.6987 
 2200   0.0000       7.608118       207.0274 
 2201   0.0000       7.617603       207.2855 
 2202   0.0000       7.624534       207.4741 
 2203   0.0000       7.674292       208.8281 
 2204   0.0000       7.676909       208.8993 
 2205   0.0000       7.678217       208.9349 
 2206   0.0000       7.708266       209.7526 
 2207   0.0000       7.842707       213.4109 
 2208   0.0000       8.036866       218.6942 
 2209   0.0000       8.062632       219.3954 
 2210   0.0000       8.072687       219.6690 
 2211   0.0000       8.084302       219.9850 
 2212   0.0000       8.094646       220.2665 
 2213   0.0000       8.100868       220.4358 
 2214   0.0000       8.120929       220.9817 
 2215   0.0000       8.129844       221.2243 
 2216   0.0000       8.148569       221.7338 
 2217   0.0000       8.166564       222.2235 
 2218   0.0000       8.170038       222.3180 
 2219   0.0000       8.181233       222.6227 
 2220   0.0000       8.185191       222.7304 
 2221   0.0000       8.219045       223.6516 
 2222   0.0000       8.230775       223.9708 
 2223   0.0000       8.240212       224.2276 
 2224   0.0000       8.256342       224.6665 
 2225   0.0000       8.256516       224.6712 
 2226   0.0000       8.262602       224.8368 
 2227   0.0000       8.319728       226.3913 
 2228   0.0000       8.338833       226.9112 
 2229   0.0000       8.347325       227.1423 
 2230   0.0000       8.363554       227.5839 
 2231   0.0000       8.401946       228.6286 
 2232   0.0000       8.451152       229.9675 
 2233   0.0000       8.471811       230.5297 
 2234   0.0000       8.536463       232.2890 
 2235   0.0000      13.020573       354.3078 
 2236   0.0000      13.262481       360.8904 
 2237   0.0000      13.331504       362.7687 
 2238   0.0000      13.377224       364.0128 
 2239   0.0000      13.437025       365.6400 
 2240   0.0000      13.450066       365.9949 
 2241   0.0000      13.505929       367.5150 
 2242   0.0000      13.591548       369.8448 
 2243   0.0000      13.601881       370.1260 
 2244   0.0000      13.616344       370.5196 
 2245   0.0000      13.653331       371.5260 
 2246   0.0000      13.784626       375.0987 
 2247   0.0000      13.814400       375.9089 
 2248   0.0000      13.840889       376.6297 
 2249   0.0000      13.866514       377.3270 
 2250   0.0000      13.939303       379.3077 
 2251   0.0000      14.149892       385.0381 
 2252   0.0000      14.437639       392.8681 
 2253   0.0000      14.633856       398.2075 
 2254   0.0000      14.683601       399.5611 
 2255   0.0000      14.695810       399.8933 
 2256   0.0000      14.765969       401.8024 
 2257   0.0000      14.941737       406.5853 
 2258   0.0000      15.113062       411.2473 
 2259   0.0000      15.277221       415.7143 
 2260   0.0000      15.357214       417.8910 
 2261   0.0000      15.538196       422.8158 
 2262   0.0000      16.252131       442.2430 
 2263   0.0000      16.507203       449.1838 
 2264   0.0000      16.647430       452.9996 
 2265   0.0000      17.322134       471.3592 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.245593
   1 H :    0.259416
   2 H :    0.173246
   3 C :   -0.333157
   4 H :    0.219015
   5 H :    0.182472
   6 C :    0.305270
   7 H :    0.138021
   8 H :    0.111089
   9 C :   -0.462983
  10 H :    0.149112
  11 H :    0.174184
  12 O :   -0.463779
  13 H :    0.258680
  14 O :   -0.686733
  15 H :    0.317355
  16 O :   -0.519924
  17 H :    0.265347
  18 H :    0.224010
  19 O :   -0.627618
  20 H :    0.358316
  21 H :    0.239272
  22 O :   -0.556758
  23 H :    0.268327
  24 H :    0.281590
  25 O :   -0.590926
  26 H :    0.242930
  27 H :    0.330477
  28 O :   -0.551494
  29 H :    0.198275
  30 H :    0.324912
  31 O :   -0.625394
  32 H :    0.321002
  33 H :    0.302750
  34 O :   -0.517460
  35 H :    0.251606
  36 H :    0.293738
  37 O :   -0.554400
  38 H :    0.221992
  39 H :    0.299574
  40 O :   -0.438981
  41 H :    0.245105
  42 H :    0.192240
  43 O :   -0.579410
  44 H :    0.332345
  45 H :    0.258828
  46 O :   -0.514992
  47 H :    0.259070
  48 H :    0.248682
  49 O :   -0.473031
  50 H :    0.275010
  51 H :    0.243567
  52 O :   -0.674393
  53 H :    0.323464
  54 H :    0.371512
  55 O :   -0.503159
  56 H :    0.248037
  57 H :    0.299964
  58 O :   -0.546842
  59 H :    0.263905
  60 H :    0.288380
  61 O :   -0.601618
  62 H :    0.288309
  63 H :    0.284146
  64 O :   -0.607158
  65 H :    0.277836
  66 H :    0.257961
  67 O :   -0.621141
  68 H :    0.324719
  69 H :    0.296849
  70 O :   -0.416158
  71 H :    0.233380
  72 H :    0.221519
  73 O :   -0.634601
  74 H :    0.293464
  75 H :    0.330183
  76 O :   -0.607546
  77 H :    0.362631
  78 H :    0.271436
  79 O :   -0.617793
  80 H :    0.289101
  81 H :    0.320600
  82 O :   -0.601241
  83 H :    0.321426
  84 H :    0.291135
  85 O :   -0.576172
  86 H :    0.358167
  87 H :    0.191658
  88 O :   -0.704629
  89 H :    0.303802
  90 H :    0.374678
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.617327
   1 H :    0.107999
   2 H :    0.185431
   3 C :   -0.377794
   4 H :    0.172187
   5 H :    0.182244
   6 C :   -0.413332
   7 H :    0.167493
   8 H :    0.185060
   9 C :   -0.682966
  10 H :    0.185981
  11 H :    0.179656
  12 O :    0.347253
  13 H :   -0.057194
  14 O :    0.284985
  15 H :   -0.042802
  16 O :    0.274767
  17 H :   -0.168115
  18 H :   -0.053183
  19 O :    0.224115
  20 H :   -0.077668
  21 H :   -0.145260
  22 O :    0.290663
  23 H :   -0.144004
  24 H :   -0.131222
  25 O :    0.344654
  26 H :   -0.206233
  27 H :   -0.089132
  28 O :    0.232923
  29 H :   -0.159863
  30 H :   -0.073445
  31 O :    0.106729
  32 H :   -0.020052
  33 H :   -0.139769
  34 O :    0.338112
  35 H :   -0.073874
  36 H :   -0.170803
  37 O :    0.326867
  38 H :   -0.153194
  39 H :   -0.182997
  40 O :    0.304971
  41 H :   -0.068142
  42 H :   -0.106935
  43 O :    0.276317
  44 H :   -0.106567
  45 H :   -0.127303
  46 O :    0.182971
  47 H :   -0.148176
  48 H :   -0.073740
  49 O :    0.309077
  50 H :   -0.153454
  51 H :   -0.066149
  52 O :    0.210398
  53 H :   -0.113803
  54 H :   -0.019693
  55 O :    0.255103
  56 H :   -0.074217
  57 H :   -0.075441
  58 O :    0.237992
  59 H :   -0.108161
  60 H :   -0.128133
  61 O :    0.179113
  62 H :   -0.170723
  63 H :   -0.086245
  64 O :    0.240464
  65 H :   -0.175599
  66 H :   -0.186142
  67 O :    0.205013
  68 H :   -0.102118
  69 H :   -0.157264
  70 O :    0.307044
  71 H :   -0.071946
  72 H :   -0.146638
  73 O :    0.202638
  74 H :   -0.160581
  75 H :   -0.103498
  76 O :    0.217353
  77 H :   -0.034317
  78 H :   -0.125567
  79 O :    0.159733
  80 H :   -0.147658
  81 H :   -0.089151
  82 O :    0.233340
  83 H :   -0.059443
  84 H :   -0.125998
  85 O :    0.178946
  86 H :   -0.105576
  87 H :   -0.157658
  88 O :    0.138553
  89 H :   -0.073548
  90 H :   -0.146337
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.571987  s :     2.571987
      pz      :     0.895495  p :     2.521967
      px      :     0.858756
      py      :     0.767716
      dz2     :     0.111640  d :     1.039768
      dxz     :     0.168905
      dyz     :     0.235626
      dx2y2   :     0.251729
      dxy     :     0.271868
      f0      :     0.058478  f :     0.483605
      f+1     :     0.038151
      f-1     :     0.032481
      f+2     :     0.033069
      f-2     :     0.096828
      f+3     :     0.102943
      f-3     :     0.121654
  1 H s       :     0.676179  s :     0.676179
      pz      :     0.074023  p :     0.179113
      px      :     0.049447
      py      :     0.055643
      dz2     :     0.011571  d :     0.036709
      dxz     :     0.007329
      dyz     :     0.010243
      dx2y2   :     0.003195
      dxy     :     0.004372
  2 H s       :     0.661297  s :     0.661297
      pz      :     0.055690  p :     0.129696
      px      :     0.031921
      py      :     0.042085
      dz2     :     0.007303  d :     0.023575
      dxz     :     0.003990
      dyz     :     0.006396
      dx2y2   :     0.002560
      dxy     :     0.003326
  3 C s       :     2.566987  s :     2.566987
      pz      :     0.853676  p :     2.593230
      px      :     0.881602
      py      :     0.857953
      dz2     :     0.110288  d :     0.863815
      dxz     :     0.144127
      dyz     :     0.205209
      dx2y2   :     0.208260
      dxy     :     0.195931
      f0      :     0.042871  f :     0.353762
      f+1     :     0.030712
      f-1     :     0.030381
      f+2     :     0.042806
      f-2     :     0.058533
      f+3     :     0.061082
      f-3     :     0.087379
  4 H s       :     0.647557  s :     0.647557
      pz      :     0.057019  p :     0.150832
      px      :     0.040621
      py      :     0.053192
      dz2     :     0.008542  d :     0.029424
      dxz     :     0.004738
      dyz     :     0.008059
      dx2y2   :     0.003533
      dxy     :     0.004552
  5 H s       :     0.636031  s :     0.636031
      pz      :     0.066050  p :     0.153003
      px      :     0.040735
      py      :     0.046218
      dz2     :     0.009156  d :     0.028722
      dxz     :     0.006782
      dyz     :     0.008463
      dx2y2   :     0.001579
      dxy     :     0.002742
  6 C s       :     2.566480  s :     2.566480
      pz      :     0.843622  p :     2.595604
      px      :     0.889129
      py      :     0.862853
      dz2     :     0.160405  d :     0.890768
      dxz     :     0.143374
      dyz     :     0.156484
      dx2y2   :     0.216282
      dxy     :     0.214223
      f0      :     0.051718  f :     0.360480
      f+1     :     0.036286
      f-1     :     0.017954
      f+2     :     0.041530
      f-2     :     0.056572
      f+3     :     0.067532
      f-3     :     0.088888
  7 H s       :     0.641050  s :     0.641050
      pz      :     0.071754  p :     0.159941
      px      :     0.046388
      py      :     0.041799
      dz2     :     0.010955  d :     0.031516
      dxz     :     0.010413
      dyz     :     0.009257
      dx2y2   :     0.000226
      dxy     :     0.000665
  8 H s       :     0.644448  s :     0.644448
      pz      :     0.046164  p :     0.142967
      px      :     0.036660
      py      :     0.060143
      dz2     :     0.006424  d :     0.027525
      dxz     :     0.002667
      dyz     :     0.007116
      dx2y2   :     0.005249
      dxy     :     0.006069
  9 C s       :     2.579172  s :     2.579172
      pz      :     0.861382  p :     2.505632
      px      :     0.864342
      py      :     0.779908
      dz2     :     0.149902  d :     1.086913
      dxz     :     0.161895
      dyz     :     0.221513
      dx2y2   :     0.280440
      dxy     :     0.273162
      f0      :     0.059925  f :     0.511249
      f+1     :     0.046942
      f-1     :     0.035720
      f+2     :     0.038012
      f-2     :     0.089847
      f+3     :     0.104484
      f-3     :     0.136319
 10 H s       :     0.653088  s :     0.653088
      pz      :     0.066934  p :     0.135493
      px      :     0.034013
      py      :     0.034546
      dz2     :     0.009289  d :     0.025438
      dxz     :     0.006463
      dyz     :     0.007425
      dx2y2   :     0.000968
      dxy     :     0.001293
 11 H s       :     0.669811  s :     0.669811
      pz      :     0.046549  p :     0.127183
      px      :     0.029809
      py      :     0.050825
      dz2     :     0.005998  d :     0.023350
      dxz     :     0.002398
      dyz     :     0.006243
      dx2y2   :     0.004049
      dxy     :     0.004661
 12 O s       :     3.093057  s :     3.093057
      pz      :     1.283557  p :     4.116331
      px      :     1.458041
      py      :     1.374733
      dz2     :     0.068640  d :     0.355507
      dxz     :     0.038449
      dyz     :     0.096463
      dx2y2   :     0.090069
      dxy     :     0.061885
      f0      :     0.017995  f :     0.087852
      f+1     :     0.006209
      f-1     :     0.009303
      f+2     :     0.003781
      f-2     :     0.016429
      f+3     :     0.013943
      f-3     :     0.020193
 13 H s       :     0.564406  s :     0.564406
      pz      :     0.199046  p :     0.389738
      px      :     0.097006
      py      :     0.093686
      dz2     :     0.036022  d :     0.103050
      dxz     :     0.033485
      dyz     :     0.031086
      dx2y2   :     0.001059
      dxy     :     0.001399
 14 O s       :     3.137729  s :     3.137729
      pz      :     1.383448  p :     4.175034
      px      :     1.422755
      py      :     1.368831
      dz2     :     0.043283  d :     0.329121
      dxz     :     0.043177
      dyz     :     0.094879
      dx2y2   :     0.090980
      dxy     :     0.056801
      f0      :     0.011101  f :     0.073132
      f+1     :     0.004600
      f-1     :     0.009105
      f+2     :     0.004259
      f-2     :     0.014557
      f+3     :     0.014271
      f-3     :     0.015238
 15 H s       :     0.548289  s :     0.548289
      pz      :     0.218614  p :     0.404148
      px      :     0.082077
      py      :     0.103457
      dz2     :     0.032014  d :     0.090366
      dxz     :     0.021458
      dyz     :     0.024957
      dx2y2   :     0.005358
      dxy     :     0.006579
 16 O s       :     3.183377  s :     3.183377
      pz      :     1.557800  p :     4.376426
      px      :     1.332327
      py      :     1.486300
      dz2     :     0.046656  d :     0.142440
      dxz     :     0.012418
      dyz     :     0.018723
      dx2y2   :     0.028731
      dxy     :     0.035912
      f0      :     0.003030  f :     0.022990
      f+1     :     0.004048
      f-1     :     0.003981
      f+2     :     0.000469
      f-2     :     0.001005
      f+3     :     0.005997
      f-3     :     0.004461
 17 H s       :     0.604820  s :     0.604820
      pz      :     0.106944  p :     0.461968
      px      :     0.246457
      py      :     0.108566
      dz2     :     0.010064  d :     0.101327
      dxz     :     0.031702
      dyz     :     0.003848
      dx2y2   :     0.023678
      dxy     :     0.032034
 18 H s       :     0.597826  s :     0.597826
      pz      :     0.092271  p :     0.368926
      px      :     0.124333
      py      :     0.152322
      dz2     :     0.008521  d :     0.086431
      dxz     :     0.012055
      dyz     :     0.017097
      dx2y2   :     0.026480
      dxy     :     0.022277
 19 O s       :     3.197845  s :     3.197845
      pz      :     1.364276  p :     4.436874
      px      :     1.455850
      py      :     1.616747
      dz2     :     0.031831  d :     0.120471
      dxz     :     0.025771
      dyz     :     0.019671
      dx2y2   :     0.026767
      dxy     :     0.016432
      f0      :     0.005308  f :     0.020695
      f+1     :     0.003930
      f-1     :     0.002151
      f+2     :     0.003430
      f-2     :     0.001552
      f+3     :     0.002181
      f-3     :     0.002143
 20 H s       :     0.586231  s :     0.586231
      pz      :     0.205514  p :     0.405202
      px      :     0.095972
      py      :     0.103717
      dz2     :     0.028371  d :     0.086235
      dxz     :     0.025510
      dyz     :     0.026068
      dx2y2   :     0.002918
      dxy     :     0.003368
 21 H s       :     0.625845  s :     0.625845
      pz      :     0.095774  p :     0.415302
      px      :     0.199847
      py      :     0.119681
      dz2     :     0.016496  d :     0.104113
      dxz     :     0.024604
      dyz     :     0.005858
      dx2y2   :     0.026035
      dxy     :     0.031120
 22 O s       :     3.173779  s :     3.173779
      pz      :     1.378424  p :     4.415952
      px      :     1.541007
      py      :     1.496521
      dz2     :     0.026964  d :     0.100791
      dxz     :     0.024073
      dyz     :     0.014679
      dx2y2   :     0.010567
      dxy     :     0.024508
      f0      :     0.005290  f :     0.018815
      f+1     :     0.003803
      f-1     :     0.001333
      f+2     :     0.000782
      f-2     :     0.003328
      f+3     :     0.002654
      f-3     :     0.001626
 23 H s       :     0.624415  s :     0.624415
      pz      :     0.189578  p :     0.416055
      px      :     0.124036
      py      :     0.102442
      dz2     :     0.034029  d :     0.103534
      dxz     :     0.032672
      dyz     :     0.029593
      dx2y2   :     0.003468
      dxy     :     0.003772
 24 H s       :     0.607291  s :     0.607291
      pz      :     0.098503  p :     0.425931
      px      :     0.159593
      py      :     0.167835
      dz2     :     0.014838  d :     0.098000
      dxz     :     0.012784
      dyz     :     0.015935
      dx2y2   :     0.030105
      dxy     :     0.024337
 25 O s       :     3.153051  s :     3.153051
      pz      :     1.361796  p :     4.355024
      px      :     1.512594
      py      :     1.480634
      dz2     :     0.013765  d :     0.124279
      dxz     :     0.018233
      dyz     :     0.041593
      dx2y2   :     0.033021
      dxy     :     0.017666
      f0      :     0.002355  f :     0.022992
      f+1     :     0.001979
      f-1     :     0.004288
      f+2     :     0.004794
      f-2     :     0.004737
      f+3     :     0.002600
      f-3     :     0.002239
 26 H s       :     0.617269  s :     0.617269
      pz      :     0.155088  p :     0.477617
      px      :     0.120447
      py      :     0.202082
      dz2     :     0.028058  d :     0.111347
      dxz     :     0.018081
      dyz     :     0.026156
      dx2y2   :     0.018238
      dxy     :     0.020814
 27 H s       :     0.587830  s :     0.587830
      pz      :     0.146150  p :     0.407115
      px      :     0.128001
      py      :     0.132964
      dz2     :     0.023974  d :     0.094188
      dxz     :     0.019462
      dyz     :     0.021685
      dx2y2   :     0.014673
      dxy     :     0.014394
 28 O s       :     3.188827  s :     3.188827
      pz      :     1.603260  p :     4.453430
      px      :     1.301022
      py      :     1.549147
      dz2     :     0.016347  d :     0.107280
      dxz     :     0.027134
      dyz     :     0.014734
      dx2y2   :     0.022570
      dxy     :     0.026494
      f0      :     0.001991  f :     0.017540
      f+1     :     0.001182
      f-1     :     0.001114
      f+2     :     0.003209
      f-2     :     0.003833
      f+3     :     0.004152
      f-3     :     0.002059
 29 H s       :     0.630865  s :     0.630865
      pz      :     0.145943  p :     0.422110
      px      :     0.106933
      py      :     0.169234
      dz2     :     0.017708  d :     0.106887
      dxz     :     0.016594
      dyz     :     0.020963
      dx2y2   :     0.030101
      dxy     :     0.021522
 30 H s       :     0.588937  s :     0.588937
      pz      :     0.110339  p :     0.397722
      px      :     0.191654
      py      :     0.095729
      dz2     :     0.010813  d :     0.086787
      dxz     :     0.027546
      dyz     :     0.002861
      dx2y2   :     0.019245
      dxy     :     0.026321
 31 O s       :     3.247638  s :     3.247638
      pz      :     1.435985  p :     4.566143
      px      :     1.460700
      py      :     1.669457
      dz2     :     0.019786  d :     0.061475
      dxz     :     0.009933
      dyz     :     0.008254
      dx2y2   :     0.019405
      dxy     :     0.004097
      f0      :     0.003631  f :     0.018015
      f+1     :     0.003533
      f-1     :     0.004087
      f+2     :     0.001586
      f-2     :     0.000545
      f+3     :     0.003332
      f-3     :     0.001302
 32 H s       :     0.597002  s :     0.597002
      pz      :     0.147990  p :     0.335379
      px      :     0.078363
      py      :     0.109025
      dz2     :     0.030033  d :     0.087672
      dxz     :     0.022152
      dyz     :     0.027340
      dx2y2   :     0.004556
      dxy     :     0.003590
 33 H s       :     0.608807  s :     0.608807
      pz      :     0.096602  p :     0.429847
      px      :     0.217743
      py      :     0.115502
      dz2     :     0.010795  d :     0.101115
      dxz     :     0.028150
      dyz     :     0.001501
      dx2y2   :     0.025528
      dxy     :     0.035140
 34 O s       :     3.160563  s :     3.160563
      pz      :     1.404659  p :     4.369216
      px      :     1.468015
      py      :     1.496542
      dz2     :     0.008951  d :     0.111088
      dxz     :     0.025150
      dyz     :     0.032625
      dx2y2   :     0.016775
      dxy     :     0.027587
      f0      :     0.002836  f :     0.021022
      f+1     :     0.000526
      f-1     :     0.002786
      f+2     :     0.002721
      f-2     :     0.006771
      f+3     :     0.002767
      f-3     :     0.002615
 35 H s       :     0.610304  s :     0.610304
      pz      :     0.124888  p :     0.364012
      px      :     0.099748
      py      :     0.139376
      dz2     :     0.026634  d :     0.099558
      dxz     :     0.017090
      dyz     :     0.024968
      dx2y2   :     0.015548
      dxy     :     0.015318
 36 H s       :     0.620908  s :     0.620908
      pz      :     0.127299  p :     0.442132
      px      :     0.161000
      py      :     0.153833
      dz2     :     0.022791  d :     0.107763
      dxz     :     0.017637
      dyz     :     0.018986
      dx2y2   :     0.025694
      dxy     :     0.022655
 37 O s       :     3.155625  s :     3.155625
      pz      :     1.515449  p :     4.405961
      px      :     1.404460
      py      :     1.486052
      dz2     :     0.010239  d :     0.091595
      dxz     :     0.011781
      dyz     :     0.020221
      dx2y2   :     0.040028
      dxy     :     0.009326
      f0      :     0.001165  f :     0.019951
      f+1     :     0.002305
      f-1     :     0.002367
      f+2     :     0.005921
      f-2     :     0.000703
      f+3     :     0.004681
      f-3     :     0.002809
 38 H s       :     0.633792  s :     0.633792
      pz      :     0.147208  p :     0.408721
      px      :     0.100790
      py      :     0.160723
      dz2     :     0.030369  d :     0.110681
      dxz     :     0.014943
      dyz     :     0.025871
      dx2y2   :     0.019301
      dxy     :     0.020197
 39 H s       :     0.606402  s :     0.606402
      pz      :     0.109598  p :     0.472281
      px      :     0.257679
      py      :     0.105004
      dz2     :     0.010884  d :     0.104314
      dxz     :     0.032571
      dyz     :     0.001994
      dx2y2   :     0.026873
      dxy     :     0.031992
 40 O s       :     3.188622  s :     3.188622
      pz      :     1.630129  p :     4.386937
      px      :     1.362332
      py      :     1.394476
      dz2     :     0.021255  d :     0.099104
      dxz     :     0.005671
      dyz     :     0.014250
      dx2y2   :     0.047663
      dxy     :     0.010266
      f0      :     0.001668  f :     0.020366
      f+1     :     0.002621
      f-1     :     0.002232
      f+2     :     0.000833
      f-2     :     0.000607
      f+3     :     0.007837
      f-3     :     0.004568
 41 H s       :     0.613582  s :     0.613582
      pz      :     0.106360  p :     0.358720
      px      :     0.078840
      py      :     0.173520
      dz2     :     0.008320  d :     0.095839
      dxz     :     0.002087
      dyz     :     0.032263
      dx2y2   :     0.029380
      dxy     :     0.023788
 42 H s       :     0.630906  s :     0.630906
      pz      :     0.114489  p :     0.375062
      px      :     0.172606
      py      :     0.087967
      dz2     :     0.008499  d :     0.100967
      dxz     :     0.036796
      dyz     :     0.000023
      dx2y2   :     0.026118
      dxy     :     0.029530
 43 O s       :     3.172839  s :     3.172839
      pz      :     1.504750  p :     4.472174
      px      :     1.413328
      py      :     1.554095
      dz2     :     0.003044  d :     0.064902
      dxz     :     0.015416
      dyz     :     0.016173
      dx2y2   :     0.023098
      dxy     :     0.007170
      f0      :     0.002254  f :     0.013768
      f+1     :     0.001006
      f-1     :     0.001466
      f+2     :     0.003266
      f-2     :     0.001991
      f+3     :     0.002589
      f-3     :     0.001197
 44 H s       :     0.625966  s :     0.625966
      pz      :     0.111321  p :     0.380592
      px      :     0.166423
      py      :     0.102849
      dz2     :     0.017679  d :     0.100009
      dxz     :     0.026510
      dyz     :     0.007403
      dx2y2   :     0.022771
      dxy     :     0.025646
 45 H s       :     0.635889  s :     0.635889
      pz      :     0.137701  p :     0.388274
      px      :     0.093876
      py      :     0.156697
      dz2     :     0.027040  d :     0.103140
      dxz     :     0.013912
      dyz     :     0.025159
      dx2y2   :     0.020123
      dxy     :     0.016906
 46 O s       :     3.222630  s :     3.222630
      pz      :     1.334028  p :     4.498841
      px      :     1.663486
      py      :     1.501327
      dz2     :     0.035895  d :     0.077423
      dxz     :     0.004723
      dyz     :     0.019183
      dx2y2   :     0.009681
      dxy     :     0.007940
      f0      :     0.005960  f :     0.018135
      f+1     :     0.000781
      f-1     :     0.004732
      f+2     :     0.002323
      f-2     :     0.001230
      f+3     :     0.002163
      f-3     :     0.000946
 47 H s       :     0.618664  s :     0.618664
      pz      :     0.104363  p :     0.427282
      px      :     0.130216
      py      :     0.192704
      dz2     :     0.017594  d :     0.102230
      dxz     :     0.007773
      dyz     :     0.021872
      dx2y2   :     0.026632
      dxy     :     0.028360
 48 H s       :     0.621084  s :     0.621084
      pz      :     0.157392  p :     0.362040
      px      :     0.105031
      py      :     0.099618
      dz2     :     0.028616  d :     0.090616
      dxz     :     0.029207
      dyz     :     0.029279
      dx2y2   :     0.001384
      dxy     :     0.002130
 49 O s       :     3.167285  s :     3.167285
      pz      :     1.354995  p :     4.399680
      px      :     1.434704
      py      :     1.609980
      dz2     :     0.030808  d :     0.103442
      dxz     :     0.026432
      dyz     :     0.009469
      dx2y2   :     0.012302
      dxy     :     0.024431
      f0      :     0.003707  f :     0.020517
      f+1     :     0.004249
      f-1     :     0.001886
      f+2     :     0.003996
      f-2     :     0.001698
      f+3     :     0.001099
      f-3     :     0.003883
 50 H s       :     0.634178  s :     0.634178
      pz      :     0.163975  p :     0.408865
      px      :     0.115021
      py      :     0.129868
      dz2     :     0.032761  d :     0.110411
      dxz     :     0.032525
      dyz     :     0.033674
      dx2y2   :     0.005172
      dxy     :     0.006279
 51 H s       :     0.613746  s :     0.613746
      pz      :     0.093286  p :     0.358968
      px      :     0.155959
      py      :     0.109723
      dz2     :     0.018679  d :     0.093435
      dxz     :     0.021760
      dyz     :     0.010062
      dx2y2   :     0.021245
      dxy     :     0.021689
 52 O s       :     3.206174  s :     3.206174
      pz      :     1.336368  p :     4.474738
      px      :     1.624351
      py      :     1.514019
      dz2     :     0.029186  d :     0.092225
      dxz     :     0.009816
      dyz     :     0.025392
      dx2y2   :     0.015671
      dxy     :     0.012161
      f0      :     0.004461  f :     0.016464
      f+1     :     0.001776
      f-1     :     0.001772
      f+2     :     0.004143
      f-2     :     0.001115
      f+3     :     0.000637
      f-3     :     0.002560
 53 H s       :     0.625012  s :     0.625012
      pz      :     0.107831  p :     0.390927
      px      :     0.109865
      py      :     0.173231
      dz2     :     0.020147  d :     0.097864
      dxz     :     0.010879
      dyz     :     0.023732
      dx2y2   :     0.020026
      dxy     :     0.023080
 54 H s       :     0.596343  s :     0.596343
      pz      :     0.157238  p :     0.336994
      px      :     0.098225
      py      :     0.081531
      dz2     :     0.029646  d :     0.086356
      dxz     :     0.027917
      dyz     :     0.024955
      dx2y2   :     0.001845
      dxy     :     0.001993
 55 O s       :     3.213974  s :     3.213974
      pz      :     1.420566  p :     4.424371
      px      :     1.564705
      py      :     1.439101
      dz2     :     0.030743  d :     0.085316
      dxz     :     0.009750
      dyz     :     0.007232
      dx2y2   :     0.029644
      dxy     :     0.007947
      f0      :     0.004477  f :     0.021235
      f+1     :     0.005427
      f-1     :     0.003185
      f+2     :     0.000872
      f-2     :     0.000904
      f+3     :     0.005198
      f-3     :     0.001173
 56 H s       :     0.614589  s :     0.614589
      pz      :     0.160704  p :     0.363006
      px      :     0.113093
      py      :     0.089209
      dz2     :     0.032498  d :     0.096622
      dxz     :     0.031041
      dyz     :     0.025901
      dx2y2   :     0.004195
      dxy     :     0.002987
 57 H s       :     0.606946  s :     0.606946
      pz      :     0.089090  p :     0.369778
      px      :     0.115526
      py      :     0.165162
      dz2     :     0.010946  d :     0.098717
      dxz     :     0.004010
      dyz     :     0.024792
      dx2y2   :     0.028361
      dxy     :     0.030608
 58 O s       :     3.196984  s :     3.196984
      pz      :     1.621472  p :     4.452532
      px      :     1.511732
      py      :     1.319328
      dz2     :     0.023013  d :     0.095187
      dxz     :     0.012068
      dyz     :     0.013320
      dx2y2   :     0.016936
      dxy     :     0.029851
      f0      :     0.001999  f :     0.017305
      f+1     :     0.002597
      f-1     :     0.002011
      f+2     :     0.001330
      f-2     :     0.001083
      f+3     :     0.003370
      f-3     :     0.004917
 59 H s       :     0.632640  s :     0.632640
      pz      :     0.110229  p :     0.375407
      px      :     0.159900
      py      :     0.105278
      dz2     :     0.008972  d :     0.100115
      dxz     :     0.020787
      dyz     :     0.014595
      dx2y2   :     0.031246
      dxy     :     0.024514
 60 H s       :     0.607044  s :     0.607044
      pz      :     0.129597  p :     0.426908
      px      :     0.105326
      py      :     0.191985
      dz2     :     0.013550  d :     0.094181
      dxz     :     0.005456
      dyz     :     0.027697
      dx2y2   :     0.020157
      dxy     :     0.027320
 61 O s       :     3.216068  s :     3.216068
      pz      :     1.422788  p :     4.511568
      px      :     1.584270
      py      :     1.504510
      dz2     :     0.011339  d :     0.075695
      dxz     :     0.021358
      dyz     :     0.025576
      dx2y2   :     0.010748
      dxy     :     0.006674
      f0      :     0.002492  f :     0.017556
      f+1     :     0.002656
      f-1     :     0.001879
      f+2     :     0.004697
      f-2     :     0.002638
      f+3     :     0.000780
      f-3     :     0.002416
 62 H s       :     0.600397  s :     0.600397
      pz      :     0.203874  p :     0.469853
      px      :     0.144807
      py      :     0.121173
      dz2     :     0.029511  d :     0.100472
      dxz     :     0.023123
      dyz     :     0.022873
      dx2y2   :     0.012472
      dxy     :     0.012494
 63 H s       :     0.618404  s :     0.618404
      pz      :     0.100532  p :     0.370957
      px      :     0.104100
      py      :     0.166325
      dz2     :     0.018595  d :     0.096884
      dxz     :     0.008445
      dyz     :     0.024328
      dx2y2   :     0.021880
      dxy     :     0.023637
 64 O s       :     3.171204  s :     3.171204
      pz      :     1.426957  p :     4.483944
      px      :     1.437275
      py      :     1.619712
      dz2     :     0.023861  d :     0.086569
      dxz     :     0.018145
      dyz     :     0.017201
      dx2y2   :     0.016784
      dxy     :     0.010578
      f0      :     0.002953  f :     0.017819
      f+1     :     0.002482
      f-1     :     0.004563
      f+2     :     0.001354
      f-2     :     0.002254
      f+3     :     0.001370
      f-3     :     0.002843
 65 H s       :     0.574318  s :     0.574318
      pz      :     0.242750  p :     0.497737
      px      :     0.101264
      py      :     0.153723
      dz2     :     0.034116  d :     0.103544
      dxz     :     0.025257
      dyz     :     0.030960
      dx2y2   :     0.006920
      dxy     :     0.006291
 66 H s       :     0.618369  s :     0.618369
      pz      :     0.103876  p :     0.463201
      px      :     0.222554
      py      :     0.136770
      dz2     :     0.013191  d :     0.104572
      dxz     :     0.026316
      dyz     :     0.005330
      dx2y2   :     0.027839
      dxy     :     0.031896
 67 O s       :     3.190902  s :     3.190902
      pz      :     1.572148  p :     4.523274
      px      :     1.325904
      py      :     1.625222
      dz2     :     0.007723  d :     0.065763
      dxz     :     0.022800
      dyz     :     0.007698
      dx2y2   :     0.019248
      dxy     :     0.008293
      f0      :     0.001533  f :     0.015048
      f+1     :     0.002404
      f-1     :     0.001121
      f+2     :     0.003111
      f-2     :     0.003038
      f+3     :     0.003122
      f-3     :     0.000719
 68 H s       :     0.624670  s :     0.624670
      pz      :     0.147781  p :     0.377911
      px      :     0.099815
      py      :     0.130315
      dz2     :     0.025083  d :     0.099537
      dxz     :     0.020477
      dyz     :     0.019674
      dx2y2   :     0.018780
      dxy     :     0.015523
 69 H s       :     0.625924  s :     0.625924
      pz      :     0.120107  p :     0.429940
      px      :     0.198110
      py      :     0.111723
      dz2     :     0.010694  d :     0.101399
      dxz     :     0.032428
      dyz     :     0.003158
      dx2y2   :     0.022679
      dxy     :     0.032440
 70 O s       :     3.177223  s :     3.177223
      pz      :     1.472011  p :     4.413719
      px      :     1.489854
      py      :     1.451854
      dz2     :     0.007146  d :     0.083735
      dxz     :     0.025402
      dyz     :     0.018509
      dx2y2   :     0.015333
      dxy     :     0.017345
      f0      :     0.001715  f :     0.018279
      f+1     :     0.002912
      f-1     :     0.001630
      f+2     :     0.004215
      f-2     :     0.002321
      f+3     :     0.003175
      f-3     :     0.002312
 71 H s       :     0.616174  s :     0.616174
      pz      :     0.135490  p :     0.359009
      px      :     0.131437
      py      :     0.092082
      dz2     :     0.027935  d :     0.096763
      dxz     :     0.023420
      dyz     :     0.017198
      dx2y2   :     0.013410
      dxy     :     0.014800
 72 H s       :     0.638267  s :     0.638267
      pz      :     0.108406  p :     0.400377
      px      :     0.112447
      py      :     0.179524
      dz2     :     0.014799  d :     0.107993
      dxz     :     0.006544
      dyz     :     0.028566
      dx2y2   :     0.029816
      dxy     :     0.028269
 73 O s       :     3.200163  s :     3.200163
      pz      :     1.446262  p :     4.486429
      px      :     1.498003
      py      :     1.542164
      dz2     :     0.030965  d :     0.092457
      dxz     :     0.017052
      dyz     :     0.009648
      dx2y2   :     0.007505
      dxy     :     0.027287
      f0      :     0.003043  f :     0.018313
      f+1     :     0.004782
      f-1     :     0.003325
      f+2     :     0.000973
      f-2     :     0.001200
      f+3     :     0.002700
      f-3     :     0.002290
 74 H s       :     0.596780  s :     0.596780
      pz      :     0.088686  p :     0.465889
      px      :     0.192163
      py      :     0.185040
      dz2     :     0.008727  d :     0.097912
      dxz     :     0.014666
      dyz     :     0.014569
      dx2y2   :     0.034856
      dxy     :     0.025094
 75 H s       :     0.623234  s :     0.623234
      pz      :     0.169971  p :     0.380238
      px      :     0.106383
      py      :     0.103884
      dz2     :     0.034726  d :     0.100026
      dxz     :     0.026925
      dyz     :     0.027230
      dx2y2   :     0.004878
      dxy     :     0.006268
 76 O s       :     3.213623  s :     3.213623
      pz      :     1.515613  p :     4.476353
      px      :     1.425018
      py      :     1.535722
      dz2     :     0.006466  d :     0.074944
      dxz     :     0.016865
      dyz     :     0.013088
      dx2y2   :     0.009451
      dxy     :     0.029073
      f0      :     0.001818  f :     0.017727
      f+1     :     0.002131
      f-1     :     0.001648
      f+2     :     0.000755
      f-2     :     0.005225
      f+3     :     0.003230
      f-3     :     0.002921
 77 H s       :     0.598630  s :     0.598630
      pz      :     0.124998  p :     0.345724
      px      :     0.104789
      py      :     0.115938
      dz2     :     0.023541  d :     0.089963
      dxz     :     0.017262
      dyz     :     0.018928
      dx2y2   :     0.013788
      dxy     :     0.016444
 78 H s       :     0.630329  s :     0.630329
      pz      :     0.110324  p :     0.392012
      px      :     0.128158
      py      :     0.153530
      dz2     :     0.015257  d :     0.103226
      dxz     :     0.015305
      dyz     :     0.018333
      dx2y2   :     0.029346
      dxy     :     0.024984
 79 O s       :     3.229718  s :     3.229718
      pz      :     1.517804  p :     4.528047
      px      :     1.697221
      py      :     1.313022
      dz2     :     0.004317  d :     0.064514
      dxz     :     0.002037
      dyz     :     0.037416
      dx2y2   :     0.018690
      dxy     :     0.002054
      f0      :     0.002587  f :     0.017989
      f+1     :     0.000278
      f-1     :     0.006684
      f+2     :     0.005862
      f-2     :     0.000210
      f+3     :     0.001394
      f-3     :     0.000974
 80 H s       :     0.608000  s :     0.608000
      pz      :     0.138049  p :     0.442715
      px      :     0.115888
      py      :     0.188777
      dz2     :     0.015604  d :     0.096943
      dxz     :     0.009138
      dyz     :     0.029166
      dx2y2   :     0.017448
      dxy     :     0.025586
 81 H s       :     0.616177  s :     0.616177
      pz      :     0.157040  p :     0.375222
      px      :     0.113007
      py      :     0.105175
      dz2     :     0.027988  d :     0.097752
      dxz     :     0.019694
      dyz     :     0.023985
      dx2y2   :     0.011116
      dxy     :     0.014970
 82 O s       :     3.193600  s :     3.193600
      pz      :     1.392244  p :     4.469628
      px      :     1.660689
      py      :     1.416694
      dz2     :     0.022933  d :     0.086002
      dxz     :     0.010236
      dyz     :     0.023741
      dx2y2   :     0.023175
      dxy     :     0.005915
      f0      :     0.003873  f :     0.017431
      f+1     :     0.003297
      f-1     :     0.001986
      f+2     :     0.002952
      f-2     :     0.001279
      f+3     :     0.001220
      f-3     :     0.002824
 83 H s       :     0.611116  s :     0.611116
      pz      :     0.162099  p :     0.354892
      px      :     0.115829
      py      :     0.076964
      dz2     :     0.033773  d :     0.093434
      dxz     :     0.028966
      dyz     :     0.021921
      dx2y2   :     0.005079
      dxy     :     0.003696
 84 H s       :     0.613459  s :     0.613459
      pz      :     0.090519  p :     0.417717
      px      :     0.110041
      py      :     0.217157
      dz2     :     0.013467  d :     0.094821
      dxz     :     0.003792
      dyz     :     0.023517
      dx2y2   :     0.023880
      dxy     :     0.030165
 85 O s       :     3.214813  s :     3.214813
      pz      :     1.568672  p :     4.518626
      px      :     1.309929
      py      :     1.640024
      dz2     :     0.002922  d :     0.071983
      dxz     :     0.034499
      dyz     :     0.005793
      dx2y2   :     0.015659
      dxy     :     0.013109
      f0      :     0.002750  f :     0.015632
      f+1     :     0.001886
      f-1     :     0.000235
      f+2     :     0.004344
      f-2     :     0.003078
      f+3     :     0.001848
      f-3     :     0.001491
 86 H s       :     0.589667  s :     0.589667
      pz      :     0.131073  p :     0.429962
      px      :     0.167594
      py      :     0.131294
      dz2     :     0.013946  d :     0.085947
      dxz     :     0.021832
      dyz     :     0.012290
      dx2y2   :     0.019273
      dxy     :     0.018606
 87 H s       :     0.654721  s :     0.654721
      pz      :     0.142467  p :     0.400110
      px      :     0.138242
      py      :     0.119400
      dz2     :     0.018422  d :     0.102827
      dxz     :     0.029287
      dyz     :     0.010388
      dx2y2   :     0.019238
      dxy     :     0.025492
 88 O s       :     3.222019  s :     3.222019
      pz      :     1.556286  p :     4.555532
      px      :     1.478073
      py      :     1.521172
      dz2     :     0.001717  d :     0.069513
      dxz     :     0.019935
      dyz     :     0.015213
      dx2y2   :     0.025266
      dxy     :     0.007383
      f0      :     0.002544  f :     0.014383
      f+1     :     0.001138
      f-1     :     0.000759
      f+2     :     0.004734
      f-2     :     0.000711
      f+3     :     0.002722
      f-3     :     0.001776
 89 H s       :     0.628711  s :     0.628711
      pz      :     0.114780  p :     0.354275
      px      :     0.083890
      py      :     0.155605
      dz2     :     0.018997  d :     0.090562
      dxz     :     0.008540
      dyz     :     0.024305
      dx2y2   :     0.020905
      dxy     :     0.017814
 90 H s       :     0.587253  s :     0.587253
      pz      :     0.132880  p :     0.466540
      px      :     0.244740
      py      :     0.088919
      dz2     :     0.017692  d :     0.092544
      dxz     :     0.026283
      dyz     :     0.006813
      dx2y2   :     0.021064
      dxy     :     0.020693
 91 Q 
 92 Q 
 93 Q 
 94 Q 
 95 Q 
 96 Q 
 97 Q 
 98 Q 
 99 Q 
100 Q 
101 Q 
102 Q 
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
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 


                      *****************************
                      * 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      6.2456     6.0000    -0.2456     3.5599     3.5599     0.0000
  1 H      0.7406     1.0000     0.2594     0.9316     0.9316     0.0000
  2 H      0.8268     1.0000     0.1732     0.9881     0.9881     0.0000
  3 C      6.3332     6.0000    -0.3332     3.6648     3.6648     0.0000
  4 H      0.7810     1.0000     0.2190     0.9258     0.9258     0.0000
  5 H      0.8175     1.0000     0.1825     0.9847     0.9847     0.0000
  6 C      5.6947     6.0000     0.3053     2.8575     2.8575    -0.0000
  7 H      0.8620     1.0000     0.1380     0.9745     0.9745    -0.0000
  8 H      0.8889     1.0000     0.1111     1.0553     1.0553    -0.0000
  9 C      6.4630     6.0000    -0.4630     3.6723     3.6723     0.0000
 10 H      0.8509     1.0000     0.1491     0.9791     0.9791     0.0000
 11 H      0.8258     1.0000     0.1742     0.9450     0.9450     0.0000
 12 O      8.4638     8.0000    -0.4638     1.7613     1.7613    -0.0000
 13 H      0.7413     1.0000     0.2587     0.8794     0.8794     0.0000
 14 O      8.6867     8.0000    -0.6867     1.9520     1.9520    -0.0000
 15 H      0.6826     1.0000     0.3174     0.9156     0.9156     0.0000
 16 O      8.5199     8.0000    -0.5199     1.9076     1.9076     0.0000
 17 H      0.7347     1.0000     0.2653     0.9683     0.9683     0.0000
 18 H      0.7760     1.0000     0.2240     1.0257     1.0257    -0.0000
 19 O      8.6276     8.0000    -0.6276     2.2288     2.2288    -0.0000
 20 H      0.6417     1.0000     0.3583     0.8719     0.8719    -0.0000
 21 H      0.7607     1.0000     0.2393     0.9621     0.9621     0.0000
 22 O      8.5568     8.0000    -0.5568     2.0092     2.0092     0.0000
 23 H      0.7317     1.0000     0.2683     0.9539     0.9539    -0.0000
 24 H      0.7184     1.0000     0.2816     0.9611     0.9611    -0.0000
 25 O      8.5909     8.0000    -0.5909     2.0206     2.0206    -0.0000
 26 H      0.7571     1.0000     0.2429     0.9703     0.9703    -0.0000
 27 H      0.6695     1.0000     0.3305     0.9036     0.9036    -0.0000
 28 O      8.5515     8.0000    -0.5515     2.0249     2.0249    -0.0000
 29 H      0.8017     1.0000     0.1983     1.0099     1.0099     0.0000
 30 H      0.6751     1.0000     0.3249     0.9407     0.9407    -0.0000
 31 O      8.6254     8.0000    -0.6254     1.8520     1.8520    -0.0000
 32 H      0.6790     1.0000     0.3210     0.9294     0.9294    -0.0000
 33 H      0.6972     1.0000     0.3028     0.9414     0.9414    -0.0000
 34 O      8.5175     8.0000    -0.5175     2.0452     2.0452     0.0000
 35 H      0.7484     1.0000     0.2516     0.9676     0.9676     0.0000
 36 H      0.7063     1.0000     0.2937     0.9344     0.9344    -0.0000
 37 O      8.5544     8.0000    -0.5544     1.9673     1.9673    -0.0000
 38 H      0.7780     1.0000     0.2220     0.9857     0.9857    -0.0000
 39 H      0.7004     1.0000     0.2996     0.9161     0.9161    -0.0000
 40 O      8.4390     8.0000    -0.4390     2.0218     2.0218    -0.0000
 41 H      0.7549     1.0000     0.2451     0.9744     0.9744     0.0000
 42 H      0.8078     1.0000     0.1922     0.9971     0.9971     0.0000
 43 O      8.5794     8.0000    -0.5794     1.8693     1.8693    -0.0000
 44 H      0.6677     1.0000     0.3323     0.9081     0.9081     0.0000
 45 H      0.7412     1.0000     0.2588     0.9761     0.9761    -0.0000
 46 O      8.5150     8.0000    -0.5150     1.8426     1.8426     0.0000
 47 H      0.7409     1.0000     0.2591     0.9727     0.9727    -0.0000
 48 H      0.7513     1.0000     0.2487     0.9765     0.9765     0.0000
 49 O      8.4730     8.0000    -0.4730     1.9253     1.9253    -0.0000
 50 H      0.7250     1.0000     0.2750     0.9623     0.9623     0.0000
 51 H      0.7564     1.0000     0.2436     0.9848     0.9848    -0.0000
 52 O      8.6744     8.0000    -0.6744     1.8543     1.8543     0.0000
 53 H      0.6765     1.0000     0.3235     0.9285     0.9285     0.0000
 54 H      0.6285     1.0000     0.3715     0.8850     0.8850     0.0000
 55 O      8.5032     8.0000    -0.5032     1.9486     1.9486     0.0000
 56 H      0.7520     1.0000     0.2480     0.9748     0.9748    -0.0000
 57 H      0.7000     1.0000     0.3000     0.9491     0.9491     0.0000
 58 O      8.5468     8.0000    -0.5468     1.9304     1.9304     0.0000
 59 H      0.7361     1.0000     0.2639     0.9679     0.9679     0.0000
 60 H      0.7116     1.0000     0.2884     0.9785     0.9785     0.0000
 61 O      8.6016     8.0000    -0.6016     1.8276     1.8276    -0.0000
 62 H      0.7117     1.0000     0.2883     0.9732     0.9732    -0.0000
 63 H      0.7159     1.0000     0.2841     0.9751     0.9751     0.0000
 64 O      8.6072     8.0000    -0.6072     1.9303     1.9303     0.0000
 65 H      0.7222     1.0000     0.2778     1.0099     1.0099     0.0000
 66 H      0.7420     1.0000     0.2580     1.0134     1.0134     0.0000
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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

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9966 B(  0-C ,  2-H ) :   1.0211 B(  0-C ,  3-C ) :   0.7300 
B(  0-C , 14-O ) :   0.7937 B(  3-C ,  4-H ) :   0.9835 B(  3-C ,  5-H ) :   1.0271 
B(  3-C ,  6-C ) :   0.7515 B(  3-C ,  9-C ) :   0.1998 B(  6-C ,  7-H ) :   0.9537 
B(  6-C ,  8-H ) :   0.9517 B(  6-C ,  9-C ) :   0.3791 B(  6-C , 11-H ) :  -0.1219 
B(  9-C , 10-H ) :   1.0662 B(  9-C , 11-H ) :   1.0530 B(  9-C , 12-O ) :   0.7661 
B( 12-O , 13-H ) :   0.9223 B( 14-O , 15-H ) :   0.9192 B( 16-O , 17-H ) :   0.9107 
B( 16-O , 18-H ) :   0.9179 B( 19-O , 20-H ) :   0.9101 B( 19-O , 21-H ) :   0.9856 
B( 19-O , 58-O ) :   0.1475 B( 22-O , 23-H ) :   0.9354 B( 22-O , 24-H ) :   0.9209 
B( 25-O , 26-H ) :   0.9369 B( 25-O , 27-H ) :   0.8605 B( 28-O , 29-H ) :   0.9766 
B( 28-O , 30-H ) :   0.9178 B( 31-O , 32-H ) :   0.9239 B( 31-O , 33-H ) :   0.9108 
B( 34-O , 35-H ) :   0.9621 B( 34-O , 36-H ) :   0.9338 B( 37-O , 38-H ) :   0.9858 
B( 37-O , 39-H ) :   0.8871 B( 40-O , 41-H ) :   0.9648 B( 40-O , 42-H ) :   0.9871 
B( 43-O , 44-H ) :   0.8942 B( 43-O , 45-H ) :   0.9646 B( 46-O , 47-H ) :   0.9278 
B( 46-O , 48-H ) :   0.9151 B( 49-O , 50-H ) :   0.9512 B( 49-O , 51-H ) :   0.9305 
B( 52-O , 53-H ) :   0.8828 B( 52-O , 54-H ) :   0.8755 B( 55-O , 56-H ) :   0.9592 
B( 55-O , 57-H ) :   0.9349 B( 58-O , 59-H ) :   0.9584 B( 58-O , 60-H ) :   0.8947 
B( 61-O , 62-H ) :   0.8749 B( 61-O , 63-H ) :   0.9607 B( 64-O , 65-H ) :   0.8899 
B( 64-O , 66-H ) :   0.9648 B( 67-O , 68-H ) :   0.9155 B( 67-O , 69-H ) :   0.9311 
B( 70-O , 71-H ) :   0.9611 B( 70-O , 72-H ) :   0.9683 B( 73-O , 74-H ) :   0.9079 
B( 73-O , 75-H ) :   0.8791 B( 76-O , 77-H ) :   0.8828 B( 76-O , 78-H ) :   0.9489 
B( 79-O , 80-H ) :   0.8577 B( 79-O , 81-H ) :   0.9231 B( 82-O , 83-H ) :   0.9195 
B( 82-O , 84-H ) :   0.8768 B( 85-O , 86-H ) :   0.8418 B( 85-O , 87-H ) :   1.0024 
B( 88-O , 89-H ) :   0.9205 B( 88-O , 90-H ) :   0.7867 

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

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

Total SCF time: 0 days 0 hours 7 min 55 sec 

Total time                  ....     475.062 sec
Sum of individual times     ....     461.268 sec  ( 97.1%)

Fock matrix formation       ....     409.474 sec  ( 86.2%)
  Split-RI-J                ....      34.890 sec  (  8.5% of F)
  Chain of spheres X        ....     341.892 sec  ( 83.5% of F)
  XC integration            ....      26.530 sec  (  6.5% of F)
    Basis function eval.    ....       5.041 sec  ( 19.0% of XC)
    Density eval.           ....      10.875 sec  ( 41.0% of XC)
    XC-Functional eval.     ....       0.251 sec  (  0.9% of XC)
    XC-Potential eval.      ....       7.224 sec  ( 27.2% of XC)
Diagonalization             ....       8.177 sec  (  1.7%)
Density matrix formation    ....       1.413 sec  (  0.3%)
Population analysis         ....       2.476 sec  (  0.5%)
Initial guess               ....       4.254 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.721 sec  (  1.8%)
SOSCF solution              ....       8.315 sec  (  1.8%)
Grid generation             ....      18.437 sec  (  3.9%)

Maximum memory used throughout the entire SCF-calculation: 853.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2388.861878714054
-------------------------   --------------------



           ************************************************************
           *        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                  ...  613
Basis set dimensions             ... 2266
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 22.0 sec)
RI-J gradient            (SHARK) ... done (  8.1 sec)
COSX-gradient                    ... done ( 88.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1566 FIXED CARTESIAN COORDINATES
   1   C   :   -0.029359725    0.007297747   -0.059519300
   2   H   :   -0.011901960    0.033258593    0.050361622
   3   H   :    0.014422849   -0.016590830    0.012477938
   4   C   :   -0.005178779    0.000579627    0.004294981
   5   H   :    0.007210262   -0.007853656   -0.002072015
   6   H   :    0.019343167   -0.000034396   -0.004447831
   7   C   :   -0.009181277   -0.027467643   -0.005048153
   8   H   :   -0.017235349    0.022501177   -0.011263852
   9   H   :   -0.000937278   -0.004067543   -0.010314173
  10   C   :   -0.000738623   -0.055823328    0.057363355
  11   H   :   -0.001576501   -0.002223910   -0.015932632
  12   H   :   -0.003390023    0.019570598    0.010263668
  13   O   :    0.012347578   -0.000357913   -0.022535098
  14   H   :    0.013658790    0.023110088   -0.012002331
  15   O   :    0.021194700   -0.004516619   -0.015725442
  16   H   :   -0.000861215    0.005062181    0.011092609
  17   O   :    0.031568435   -0.022306356    0.012829912
  18   H   :   -0.012036554   -0.009351409    0.003657731
  19   H   :   -0.020283003    0.030568387   -0.007250720
  20   O   :   -0.000885415   -0.011363714   -0.035929382
  21   H   :   -0.010438008    0.011540205    0.025380936
  22   H   :    0.016257026   -0.000169024    0.011794024
  23   O   :   -0.005420113   -0.006990528    0.015648648
  24   H   :    0.007624563    0.002046577   -0.012819999
  25   H   :   -0.000502752    0.006229074    0.001647233
  26   O   :   -0.015600226   -0.026101925   -0.039768106
  27   H   :    0.009420676    0.032244401    0.041243137
  28   H   :    0.002166143   -0.007238298   -0.001107590
  29   O   :    0.031526550   -0.014109310   -0.000791890
  30   H   :   -0.003717782    0.016324516   -0.011540625
  31   H   :   -0.031668403   -0.002316674    0.010630329
  32   O   :    0.002536921    0.016459354    0.035509404
  33   H   :    0.014613398   -0.012106768   -0.023658518
  34   H   :   -0.006610301   -0.009127649   -0.017423379
  35   O   :    0.023674067   -0.015500015    0.017148382
  36   H   :   -0.002520368    0.002895338    0.010651592
  37   H   :   -0.029239306    0.016700201   -0.017594590
  38   O   :    0.019164149    0.016853321    0.020700617
  39   H   :    0.011606762   -0.030335744   -0.033282886
  40   H   :   -0.025479296    0.010229615    0.009214068
  41   O   :   -0.005039616   -0.014025185   -0.002394236
  42   H   :    0.001949274    0.007138709   -0.000955409
  43   H   :    0.004949853    0.000516824    0.002603860
  44   O   :   -0.011146479   -0.030053936   -0.009632163
  45   H   :    0.012135976    0.014457020    0.000692236
  46   H   :    0.009208885    0.016579663    0.005110855
  47   O   :   -0.008628066   -0.000257779    0.038455268
  48   H   :   -0.000959066   -0.002643977   -0.009790134
  49   H   :    0.004508861    0.008811199   -0.018825443
  50   O   :    0.004431897   -0.005011810    0.044317965
  51   H   :    0.014049267    0.014662394   -0.049977504
  52   H   :   -0.020221378    0.003839841   -0.010898247
  53   O   :   -0.008543925   -0.007440270   -0.026162157
  54   H   :    0.000744518    0.002167228   -0.012367167
  55   H   :   -0.001903963    0.004766109    0.019852943
  56   O   :   -0.013646744    0.010412484   -0.017064631
  57   H   :    0.005726118   -0.013120135    0.002765530
  58   H   :   -0.003246012    0.006237135    0.022367563
  59   O   :   -0.011739665   -0.009788214   -0.012320109
  60   H   :    0.006246634   -0.002925033   -0.001292419
  61   H   :    0.005263607    0.010544083   -0.001886218
  62   O   :   -0.000487287    0.000905169   -0.008399603
  63   H   :    0.006163630    0.006238580    0.003676239
  64   H   :   -0.004622716    0.001530104   -0.005367110
  65   O   :    0.022488505    0.015799132    0.019278970
  66   H   :    0.008837080    0.001859854   -0.007782701
  67   H   :   -0.019105421   -0.006663918    0.006880771
  68   O   :   -0.022209201    0.004218666    0.021974979
  69   H   :   -0.004441402   -0.003735832   -0.009271454
  70   H   :    0.013410151    0.001348134   -0.012349421
  71   O   :    0.016157182   -0.021185406    0.001853259
  72   H   :   -0.006206583   -0.008258991   -0.000209470
  73   H   :   -0.013395991    0.030208543    0.000857752
  74   O   :   -0.018111767    0.007405120   -0.003925177
  75   H   :    0.007121688   -0.001074834    0.005672439
  76   H   :   -0.001754068   -0.005705804   -0.013461449
  77   O   :    0.023605792   -0.001910997    0.019995611
  78   H   :   -0.011869998    0.001483278    0.003261223
  79   H   :   -0.005262727   -0.017076858   -0.011904478
  80   O   :    0.001325176   -0.004349374   -0.015013545
  81   H   :    0.000851975    0.008891752    0.013760251
  82   H   :   -0.001539075   -0.018730413    0.002697680
  83   O   :    0.006970264   -0.001622893    0.005200298
  84   H   :   -0.007305382    0.004720402   -0.008777433
  85   H   :   -0.000113796   -0.006552112    0.012461637
  86   O   :   -0.025130436    0.002339091   -0.006054464
  87   H   :    0.020407423   -0.010969726   -0.005791460
  88   H   :   -0.001211205    0.000933601    0.007328340
  89   O   :   -0.019780349    0.010592090    0.000073266
  90   H   :    0.014173430   -0.021988542   -0.013577342
  91   H   :   -0.007374109    0.007726837    0.015689103
  92   Q   :    0.036000610    0.297748409    0.042719538
  93   Q   :    0.160355512   -0.208758238    0.120460049
  94   Q   :   -0.182911562   -0.084894031   -0.162956197
  95   Q   :    0.060077962    0.279104687   -0.075758852
  96   Q   :    0.176721333   -0.176775878    0.145643272
  97   Q   :   -0.251815097   -0.110816308   -0.067693217
  98   Q   :    0.003753482   -0.237191767   -0.162916502
  99   Q   :   -0.239168659    0.129254878    0.149007033
 100   Q   :    0.228913730    0.109072654    0.010813773
 101   Q   :    0.237543390    0.046081539    0.082366785
 102   Q   :   -0.083325338   -0.004711509   -0.259930542
 103   Q   :   -0.160073983   -0.036649597    0.168171664
 104   Q   :    0.247580094   -0.115960152   -0.027118197
 105   Q   :   -0.213001823   -0.113676090   -0.112131149
 106   Q   :   -0.025090584    0.225389385    0.144853444
 107   Q   :    0.272700092   -0.012332425   -0.097088228
 108   Q   :   -0.128385026    0.235881586    0.121968567
 109   Q   :   -0.138184783   -0.225091741   -0.025653375
 110   Q   :    0.082455598   -0.069272503    0.255556706
 111   Q   :   -0.261998143    0.003705356   -0.100644739
 112   Q   :    0.170111632    0.063476931   -0.155856331
 113   Q   :    0.121320249    0.234197039   -0.148661487
 114   Q   :   -0.078958954   -0.019474402    0.285529748
 115   Q   :   -0.042408708   -0.208330836   -0.134447748
 116   Q   :    0.162114882   -0.125081358    0.192633522
 117   Q   :   -0.070732362   -0.089337638   -0.205724254
 118   Q   :   -0.089750152    0.212598926    0.021148151
 119   Q   :    0.173087221    0.028544510   -0.151835163
 120   Q   :   -0.087117025    0.157949379    0.225057366
 121   Q   :   -0.086910525   -0.177909459   -0.070529994
 122   Q   :    0.074737923    0.094396626   -0.243323521
 123   Q   :   -0.225775230    0.024344362    0.131829046
 124   Q   :    0.149297137   -0.118115134    0.106444534
 125   Q   :    0.009867174    0.205366099   -0.208982959
 126   Q   :    0.063544631    0.027470023    0.289333752
 127   Q   :   -0.070425395   -0.243325132   -0.086018820
 128   Q   :    0.195659648   -0.129635310    0.106989597
 129   Q   :   -0.155119597   -0.066699117   -0.213690821
 130   Q   :   -0.032624477    0.191912204    0.102701905
 131   Q   :   -0.236300454    0.086113644   -0.096015636
 132   Q   :    0.208069996    0.032661665   -0.145221712
 133   Q   :    0.033333488   -0.118740925    0.238280220
 134   Q   :   -0.272078996   -0.027016942    0.120054209
 135   Q   :    0.090665426    0.195267036   -0.131586791
 136   Q   :    0.184570381   -0.168789237    0.015497787
 137   Q   :    0.256057760   -0.044812035    0.131293638
 138   Q   :   -0.193780746    0.194836533    0.049959692
 139   Q   :   -0.065355616   -0.148265451   -0.178981118
 140   Q   :    0.071583571   -0.249424725   -0.112713051
 141   Q   :   -0.082267420    0.242933126   -0.162901887
 142   Q   :    0.021431423    0.003741360    0.270029173
 143   Q   :    0.150558565   -0.184302010   -0.041601309
 144   Q   :   -0.043742317    0.206166158   -0.136009879
 145   Q   :   -0.112575466   -0.032287443    0.172699531
 146   Q   :    0.066802740   -0.031792123    0.257974907
 147   Q   :   -0.139259329   -0.162769770   -0.159096704
 148   Q   :    0.063286795    0.197304068   -0.105131103
 149   Q   :   -0.230069115   -0.153177687   -0.087985271
 150   Q   :    0.224134620    0.061368511   -0.195291100
 151   Q   :    0.016765662    0.086297339    0.281718073
 152   Q   :    0.035716470    0.245903940   -0.049805074
 153   Q   :   -0.211785429   -0.126333143    0.165323575
 154   Q   :    0.173801557   -0.122311519   -0.102516949
 155   Q   :   -0.201045646    0.113135837    0.148616449
 156   Q   :    0.116752082   -0.265052593    0.027444940
 157   Q   :    0.092044646    0.142358110   -0.183030406
 158   Q   :    0.177549283    0.167696013    0.077799762
 159   Q   :   -0.213395144    0.039578215   -0.191083222
 160   Q   :    0.047001820   -0.223554976    0.103965115
 161   Q   :    0.185919250    0.175447638    0.099297383
 162   Q   :   -0.268362241   -0.012378286    0.060642624
 163   Q   :    0.080780616   -0.152965113   -0.153100369
 164   Q   :    0.086017579    0.292795975    0.071745890
 165   Q   :   -0.245631930   -0.119407014    0.137908958
 166   Q   :    0.160572310   -0.179551258   -0.215642415
 167   Q   :    0.005887282   -0.158747815    0.198941439
 168   Q   :   -0.117029797    0.005579152   -0.229865739
 169   Q   :    0.112090859    0.143139961    0.030018470
 170   Q   :   -0.004849196    0.244281871    0.127104621
 171   Q   :    0.031725024   -0.240777971    0.097117666
 172   Q   :   -0.033027781   -0.000033741   -0.221540199
 173   Q   :    0.106170074    0.018163453   -0.239484180
 174   Q   :   -0.207663740    0.163351848    0.087493960
 175   Q   :    0.094678230   -0.168675729    0.161171412
 176   Q   :    0.178848801    0.162705486   -0.152712847
 177   Q   :    0.020309666   -0.255829498    0.087563748
 178   Q   :   -0.191740410    0.102009734    0.070815514
 179   Q   :    0.262044685   -0.034951597    0.167001004
 180   Q   :   -0.242770796   -0.108448769    0.077444795
 181   Q   :   -0.020669424    0.146408372   -0.240282049
 182   Q   :   -0.189705954    0.122063535   -0.201381946
 183   Q   :    0.279671852   -0.116787859   -0.076467986
 184   Q   :   -0.092097353    0.001903352    0.283582404
 185   Q   :    0.049252118   -0.220174662    0.192295046
 186   Q   :    0.133636323    0.250987150    0.012231277
 187   Q   :   -0.175351471   -0.027878177   -0.204531395
 188   Q   :    0.005539400    0.013961734   -0.260512017
 189   Q   :   -0.160518751    0.162105012    0.158293102
 190   Q   :    0.148872769   -0.170947758    0.111331463
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 470   Q   :   -0.077321102   -0.225502769    0.158703263
 471   Q   :   -0.149414894    0.114323397   -0.179365454
 472   Q   :    0.234022330    0.108716328    0.028999934
 473   Q   :   -0.160078757    0.032802035    0.206515054
 474   Q   :   -0.050429995   -0.005578071   -0.254372476
 475   Q   :    0.216493021   -0.035246648    0.050898500
 476   Q   :    0.267105437   -0.015151752   -0.046420749
 477   Q   :   -0.100735301    0.053601337    0.267280813
 478   Q   :   -0.161273485   -0.038213301   -0.209383035
 479   Q   :   -0.097334220   -0.164471289    0.151410031
 480   Q   :    0.173290932   -0.058382608   -0.227992168
 481   Q   :   -0.080243506    0.221249156    0.076697794
 482   Q   :   -0.167834431    0.221472512    0.116551790
 483   Q   :   -0.120348195   -0.245948349   -0.150472492
 484   Q   :    0.289696599    0.024229600    0.029300569
 485   Q   :   -0.050248201    0.256504709   -0.074998322
 486   Q   :    0.053450941   -0.215773764   -0.175822439
 487   Q   :    0.010882335   -0.037868134    0.243590056
 488   Q   :    0.032969746    0.224557139   -0.133373480
 489   Q   :   -0.199669842   -0.074268423    0.165055697
 490   Q   :    0.172989036   -0.156576909   -0.028571722
 491   Q   :   -0.026138016   -0.015533947   -0.273714840
 492   Q   :    0.048442770    0.192229167    0.166493384
 493   Q   :   -0.021934874   -0.187001515    0.114510173
 494   Q   :   -0.275312033    0.106288200   -0.021885961
 495   Q   :    0.105671949   -0.039508458    0.264848896
 496   Q   :    0.169466917   -0.064880214   -0.243743812
 497   Q   :    0.136041374    0.190611507    0.181801658
 498   Q   :    0.050024426   -0.042107791   -0.259233245
 499   Q   :   -0.190285480   -0.141136168    0.067498061
 500   Q   :    0.096562888    0.249047046   -0.106044446
 501   Q   :   -0.072580509   -0.047139466    0.248689083
 502   Q   :   -0.027053374   -0.191689320   -0.144046137
 503   Q   :    0.277876979    0.001328059   -0.063756039
 504   Q   :   -0.159378617   -0.206889778   -0.045972287
 505   Q   :   -0.116247159    0.197381421    0.108632690
 506   Q   :    0.055298861    0.256167380   -0.026751638
 507   Q   :   -0.223704597   -0.112596932    0.064894773
 508   Q   :    0.160020311   -0.131205870   -0.045487601
 509   Q   :   -0.036181175    0.202733707    0.171033518
 510   Q   :   -0.193231267   -0.139285648   -0.112872143
 511   Q   :    0.235914718   -0.065836668   -0.063036385
 512   Q   :   -0.040716557    0.257322488   -0.149150099
 513   Q   :   -0.077225278   -0.005538903    0.305814970
 514   Q   :    0.119148715   -0.254661354   -0.149801784
 515   Q   :   -0.135150060   -0.061918353   -0.266893182
 516   Q   :   -0.078338252   -0.157845459    0.254799451
 517   Q   :    0.214491353    0.216378002    0.013824281
 518   Q   :   -0.150880474    0.146576177   -0.149456242
 519   Q   :    0.184625215    0.106935119    0.226393419
 520   Q   :   -0.029821371   -0.250127107   -0.073617622
 521   Q   :   -0.237155292   -0.009598561    0.178837599
 522   Q   :    0.256969446    0.010576560    0.081835546
 523   Q   :   -0.025163206    0.000905940   -0.264892077
 524   Q   :   -0.220537935    0.160414488   -0.089965419
 525   Q   :    0.002606010   -0.279012648    0.046792303
 526   Q   :    0.206638193    0.119021215    0.039785019
 527   Q   :   -0.056237095    0.192437317   -0.232957822
 528   Q   :    0.228206337   -0.213823274   -0.047993932
 529   Q   :   -0.182956626    0.010593939    0.275592244
 530   Q   :   -0.177930823    0.115898406   -0.206365136
 531   Q   :    0.147351664   -0.224576204   -0.063510302
 532   Q   :    0.028747222    0.111356775    0.276097237
 533   Q   :    0.188474500    0.194444104    0.043203619
 534   Q   :   -0.189883737   -0.053742329   -0.195162928
 535   Q   :    0.007086829   -0.143731017    0.150077167
 536   Q   :    0.171381091   -0.196374783   -0.010384034
 537   Q   :   -0.149234428    0.081531194    0.265490206
 538   Q   :   -0.030340712    0.120463248   -0.251932973
 539   Q   :    0.028065999   -0.116118086    0.212769341
 540   Q   :    0.015841304   -0.106312349   -0.259393918
 541   Q   :   -0.036041409    0.231976210    0.043451697
 542   Q   :    0.232708156   -0.028440151   -0.011698187
 543   Q   :   -0.221129154   -0.156230644   -0.061347151
 544   Q   :   -0.011286681    0.180846773    0.079601919
 545   Q   :    0.182419712   -0.129366050    0.126395618
 546   Q   :   -0.245008846   -0.016694081   -0.016020962
 547   Q   :    0.057934463    0.144078619   -0.108080382
 548   Q   :   -0.137217810    0.197091021   -0.124443039
 549   Q   :    0.150940188   -0.198432574   -0.144078141
 550   Q   :   -0.006870463    0.000728313    0.261295166
 551   Q   :    0.179652060    0.186293011   -0.071916998
 552   Q   :   -0.272091895    0.005047052    0.044982477
 553   Q   :    0.091855363   -0.198609588    0.015440751
 554   Q   :   -0.170584333    0.205414231   -0.002255515
 555   Q   :    0.263184720    0.012718800    0.009774649
 556   Q   :   -0.089876056   -0.212399809    0.000190990
 557   Q   :    0.123793286    0.213639982    0.015837903
 558   Q   :   -0.158414108   -0.138410897    0.224489981
 559   Q   :    0.034709153   -0.085506844   -0.230003118
 560   Q   :    0.041053281   -0.196961797   -0.200847472
 561   Q   :   -0.218213003   -0.024069503    0.192825706
 562   Q   :    0.170454497    0.234005480   -0.002627104
 563   Q   :   -0.026803689   -0.072325725    0.277001105
 564   Q   :   -0.020549220    0.267665920   -0.133064518
 565   Q   :    0.047863879   -0.190940896   -0.150050406
 566   Q   :    0.112675179   -0.054729268    0.257631558
 567   Q   :    0.142367405    0.090287263   -0.207842421
 568   Q   :   -0.265120283   -0.031084931   -0.037248287
 569   Q   :    0.281183774    0.098467477    0.103607974
 570   Q   :   -0.249186359    0.162394766    0.035905936
 571   Q   :   -0.029005112   -0.265728756   -0.135285879
 572   Q   :   -0.193894086   -0.160210743    0.186506400
 573   Q   :    0.177919253    0.186425034    0.147208696
 574   Q   :    0.009492493   -0.030693391   -0.336503432
 575   Q   :   -0.082099319   -0.208607728    0.200238539
 576   Q   :    0.200734523   -0.016319536   -0.165007353
 577   Q   :   -0.117491858    0.220021973   -0.033275879
 578   Q   :    0.289403780   -0.014625855    0.065404162
 579   Q   :   -0.176694727   -0.234861521    0.054345736
 580   Q   :   -0.104668302    0.256977820   -0.113356731
 581   Q   :    0.097918792   -0.184150737   -0.223725815
 582   Q   :   -0.194950843    0.192661199   -0.021612106
 583   Q   :    0.105295357   -0.017676758    0.230439092
 584   Q   :    0.049917097   -0.270696685    0.051194137
 585   Q   :    0.062650886    0.200470402    0.230181325
 586   Q   :   -0.106793998    0.077469776   -0.267714027
 587   Q   :   -0.133238790    0.204487414    0.048754191
 588   Q   :    0.165451660   -0.128244859    0.194854101
 589   Q   :   -0.025359091   -0.070457344   -0.234126762
 590   Q   :    0.057721397    0.170674582   -0.243140009
 591   Q   :    0.061608297   -0.277585171   -0.032521254
 592   Q   :   -0.115429141    0.113079994    0.262761359
 593   Q   :    0.215830036    0.130978677    0.174925164
 594   Q   :    0.012613397   -0.016411264   -0.296300430
 595   Q   :   -0.230981675   -0.118640866    0.123054383
 596   Q   :   -0.254313608   -0.091428532   -0.017607011
 597   Q   :    0.217598161   -0.131414025    0.090711997
 598   Q   :    0.046384308    0.212880529   -0.080738560
 599   Q   :    0.290822282    0.030370808   -0.019253918
 600   Q   :   -0.217345927    0.204402264   -0.013767080
 601   Q   :   -0.068314577   -0.225803449    0.046937798
 602   Q   :   -0.195795962    0.171137559    0.145534588
 603   Q   :    0.070906263   -0.294166552    0.034866513
 604   Q   :    0.122468558    0.123341774   -0.186934265
 605   Q   :   -0.048731632   -0.094521021   -0.192202167
 606   Q   :    0.033491514   -0.126110299    0.244732326
 607   Q   :    0.011336358    0.212576280   -0.046425840
 608   Q   :    0.227194314    0.164271818   -0.059905157
 609   Q   :   -0.081917849   -0.221256544   -0.082117266
 610   Q   :   -0.141859020    0.057098548    0.129869752
 611   Q   :   -0.018532413    0.151591757    0.204716545
 612   Q   :   -0.218414381   -0.105810361   -0.130670105
 613   Q   :    0.236206642   -0.044452817   -0.081502074

Difference to translation invariance:
           :   -0.0001373377   -0.0004437564   -0.0002730539

Difference to rotation invariance:
           :    0.0036413657    0.0092876480   -0.0047985076

Norm of the cartesian gradient     ...    6.3487911787
RMS gradient                       ...    0.1480471932
MAX gradient                       ...    0.3365034320

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

Total SCF gradient time            ...      148.426 sec

One electron gradient       ....      21.999 sec  ( 14.8%)
RI-J Coulomb gradient       ....       8.059 sec  (  5.4%)
COSX gradient               ....      88.739 sec  ( 59.8%)
XC gradient                 ....      13.439 sec  (  9.1%)

Maximum memory used throughout the entire SCFGRAD-calculation: 613.8 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                                         ... final063.orca.gbw
Electron density                                ... final063.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.504353, 18.686422 21.039550)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20560      -0.61753      -0.11168
Nuclear contribution   :     -5.60452      -0.29355      14.83366
                        -----------------------------------------
Total Dipole Moment    :     -5.81012      -0.91108      14.72198
                        -----------------------------------------
Magnitude (a.u.)       :     15.85321
Magnitude (Debye)      :     40.29565



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002673     0.001859     0.001780 
Rotational constants in MHz :    80.140771    55.723422    53.349444 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     7.488749    12.111570    -6.967974 
x,y,z [Debye]:    19.034887    30.785164   -17.711183 

 

Timings for individual modules:

Sum of individual times         ...      643.926 sec (=  10.732 min)
GTO integral calculation        ...       11.324 sec (=   0.189 min)   1.8 %
SCF iterations                  ...      479.628 sec (=   7.994 min)  74.5 %
SCF Gradient evaluation         ...      152.974 sec (=   2.550 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 51 seconds 429 msec
