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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final090.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  9.82  12.04  11.2  #1
| 28>   H  9.32  12.86  11.79  #2
| 29>   H  9.35  12.05  10.24  #3
| 30>   C  9.94  10.64  11.67  #4
| 31>   H  10.39  10.67  12.68  #5
| 32>   H  8.94  10.28  11.77  #6
| 33>   C  10.79  9.63  10.85  #7
| 34>   H  10.46  9.79  9.82  #8
| 35>   H  10.4  8.58  11.11  #9
| 36>   C  12.38  9.65  10.79  #10
| 37>   H  12.86  9.5  11.77  #11
| 38>   H  12.64  10.57  10.33  #12
| 39>   O  12.82  8.66  9.98  #13
| 40>   H  12.45  8.84  9.11  #14
| 41>   O  11.1  12.58  11.07  #15
| 42>   H  11.12  13.22  10.38  #16
| 43>   O  14.78  6.63  10.76  #17
| 44>   H  14.84  6.85  11.71  #18
| 45>   H  14.19  7.3  10.38  #19
| 46>   O  7.76  9.92  14.26  #20
| 47>   H  7.84  9.52  13.43  #21
| 48>   H  7.72  9.24  14.92  #22
| 49>   O  14.97  10.29  13.22  #23
| 50>   H  15.64  10.74  13.77  #24
| 51>   H  14.12  10.75  13.34  #25
| 52>   O  6.79  13.78  11.73  #26
| 53>   H  6.22  13.61  11.03  #27
| 54>   H  7.56  14.24  11.4  #28
| 55>   O  8.76  15.23  10.67  #29
| 56>   H  8.55  15.6  9.83  #30
| 57>   H  9.32  15.84  11.17  #31
| 58>   O  11.72  13.9  8.14  #32
| 59>   H  11.16  13.1  8.09  #33
| 60>   H  11.18  14.69  8.43  #34
| 61>   O  7.52  12.82  14.36  #35
| 62>   H  7.41  11.9  14.1  #36
| 63>   H  7.19  13.29  13.52  #37
| 64>   O  10.41  16.82  12.37  #38
| 65>   H  11.35  16.79  12.28  #39
| 66>   H  10.29  16.81  13.33  #40
| 67>   O  14.59  3.89  10.83  #41
| 68>   H  14.86  3.6  9.96  #42
| 69>   H  14.32  4.83  10.73  #43
| 70>   O  15.91  11.06  10.71  #44
| 71>   H  15.8  10.63  9.87  #45
| 72>   H  15.73  10.36  11.33  #46
| 73>   O  11.87  17.02  9.01  #47
| 74>   H  12.31  17.26  9.85  #48
| 75>   H  12.63  16.78  8.49  #49
| 76>   O  17.85  6.04  10.8  #50
| 77>   H  16.88  6.14  10.9  #51
| 78>   H  18.07  5.69  11.62  #52
| 79>   O  14.67  9.15  6.27  #53
| 80>   H  13.83  9.29  6.76  #54
| 81>   H  14.52  9.27  5.35  #55
| 82>   O  12.75  11.57  14.39  #56
| 83>   H  13.29  11.77  15.19  #57
| 84>   H  13.03  12.2  13.73  #58
| 85>   O  14.45  13.28  6.91  #59
| 86>   H  13.59  13.24  7.3  #60
| 87>   H  14.82  12.4  6.86  #61
| 88>   O  7.49  7.44  11.53  #62
| 89>   H  7.94  6.87  10.88  #63
| 90>   H  7.36  8.24  11.05  #64
| 91>   O  7.66  10.79  8.73  #65
| 92>   H  7.94  9.88  8.71  #66
| 93>   H  6.7  10.7  8.56  #67
| 94>   O  11.95  6.32  13.27  #68
| 95>   H  11.6  6.93  13.89  #69
| 96>   H  12.88  6.51  13.05  #70
| 97>   O  13.43  13.74  12.52  #71
| 98>   H  12.62  13.3  12.24  #72
| 99>   H  13.63  14.06  11.65  #73
|100>   O  6.07  10.32  11.48  #74
|101>   H  5.24  10.11  11.9  #75
|102>   H  5.85  10.72  10.61  #76
|103>   O  9.2  6.32  9.4  #77
|104>   H  9.92  5.93  9.92  #78
|105>   H  8.73  5.55  9.05  #79
|106>   O  17.15  11.33  14.81  #80
|107>   H  18.1  11.24  14.66  #81
|108>   H  16.86  12.21  14.56  #82
|109>   O  10.76  11.36  7.19  #83
|110>   H  11.18  11.55  6.3  #84
|111>   H  9.81  11.35  7.06  #85
|112>   O  10.67  10.43  16  #86
|113>   H  10.28  9.74  15.38  #87
|114>   H  11.27  10.96  15.48  #88
|115>   O  7.78  16.64  8.48  #89
|116>   H  8.37  16.8  7.69  #90
|117>   H  6.92  16.52  8.06  #91
|118>   O  15.29  7.45  13.33  #92
|119>   H  15.54  8.31  13.12  #93
|120>   H  15.13  7.47  14.33  #94
|121>   O  11.97  15.7  5.83  #95
|122>   H  12.29  15.29  6.64  #96
|123>   H  12.03  16.67  5.91  #97
|124>   O  5.46  16.32  12.03  #98
|125>   H  5.49  16.49  12.99  #99
|126>   H  5.94  15.44  12.04  #100
|127>   O  11.89  8.76  7.29  #101
|128>   H  11.48  7.87  7.35  #102
|129>   H  11.31  9.46  7.44  #103
|130>   O  4.27  13.27  10.03  #104
|131>   H  3.78  13.02  10.83  #105
|132>   H  3.71  13.93  9.62  #106
|133>   Q  0.6645  15.37$  13.19$  16.61$
|134>   Q  0.6645  15.61$  14.19$  15.56$
|135>   Q  -1.3290  15.48$  13.95$  16.33$
|136>   Q  0.6645  9.83$  4.9$  2.5$
|137>   Q  0.6645  10.47$  3.46$  2.45$
|138>   Q  -1.3290  9.84$  4.04$  2.57$
|139>   Q  0.6645  12.45$  9.1$  16.9$
|140>   Q  0.6645  13.31$  8.37$  17.96$
|141>   Q  -1.3290  13.16$  8.75$  17.2$
|142>   Q  0.6645  16.6$  10.37$  16.39$
|143>   Q  0.6645  16.4$  9.87$  17.74$
|144>   Q  -1.3290  16.75$  9.84$  17.02$
|145>   Q  0.6645  6.69$  1.35$  9.95$
|146>   Q  0.6645  5.53$  1.69$  10.86$
|147>   Q  -1.3290  5.93$  1.59$  10.1$
|148>   Q  0.6645  9.12$  17.58$  5.54$
|149>   Q  0.6645  10.11$  16.4$  6.03$
|150>   Q  -1.3290  9.55$  17.05$  6.06$
|151>   Q  0.6645  10.9$  4.17$  11.36$
|152>   Q  0.6645  11.57$  5.62$  11.48$
|153>   Q  -1.3290  11.1$  4.98$  11.08$
|154>   Q  0.6645  2.14$  17.09$  11.9$
|155>   Q  0.6645  3.47$  16.33$  11.97$
|156>   Q  -1.3290  2.64$  16.42$  12.03$
|157>   Q  0.6645  6.55$  2.94$  15.3$
|158>   Q  0.6645  7.83$  2.68$  14.58$
|159>   Q  -1.3290  7.36$  2.79$  15.26$
|160>   Q  0.6645  -0.46$  12.87$  8.49$
|161>   Q  0.6645  0.78$  13.87$  8.41$
|162>   Q  -1.3290  0.35$  13.14$  8.59$
|163>   Q  0.6645  16.65$  3.63$  3.27$
|164>   Q  0.6645  17.83$  3.89$  4.3$
|165>   Q  -1.3290  17.03$  3.88$  4.01$
|166>   Q  0.6645  19.83$  16.87$  9.66$
|167>   Q  0.6645  20.34$  15.69$  10.24$
|168>   Q  -1.3290  19.82$  16.09$  9.73$
|169>   Q  0.6645  13.63$  11.03$  4.32$
|170>   Q  0.6645  14.76$  10.99$  3.34$
|171>   Q  -1.3290  14.13$  10.65$  3.76$
|172>   Q  0.6645  6.86$  13.02$  1.99$
|173>   Q  0.6645  8.37$  13.12$  1.73$
|174>   Q  -1.3290  7.68$  12.74$  2.01$
|175>   Q  0.6645  9.63$  14.33$  0.79$
|176>   Q  0.6645  10.45$  14.36$  2.22$
|177>   Q  -1.3290  9.78$  14.5$  1.65$
|178>   Q  0.6645  15.82$  19.06$  9.26$
|179>   Q  0.6645  15.51$  19.43$  7.81$
|180>   Q  -1.3290  15.42$  18.98$  8.53$
|181>   Q  0.6645  18.68$  13.39$  16.72$
|182>   Q  0.6645  19.17$  12.04$  17.13$
|183>   Q  -1.3290  18.93$  12.82$  17.3$
|184>   Q  0.6645  11.14$  12.14$  17.39$
|185>   Q  0.6645  11.65$  13.32$  18.36$
|186>   Q  -1.3290  11.56$  12.5$  18.07$
|187>   Q  0.6645  13.65$  15.89$  18.45$
|188>   Q  0.6645  14.63$  14.6$  18.06$
|189>   Q  -1.3290  14.14$  15.14$  18.58$
|190>   Q  0.6645  4.57$  16.15$  4.05$
|191>   Q  0.6645  4.35$  17.26$  5.11$
|192>   Q  -1.3290  4.32$  16.48$  4.8$
|193>   Q  0.6645  8.94$  4.49$  4.45$
|194>   Q  0.6645  8.52$  5.05$  5.86$
|195>   Q  -1.3290  8.7$  5.07$  5.04$
|196>   Q  0.6645  2.06$  7.78$  9.6$
|197>   Q  0.6645  1.74$  9.25$  9.63$
|198>   Q  -1.3290  1.77$  8.47$  9.94$
|199>   Q  0.6645  3.79$  12.07$  15.48$
|200>   Q  0.6645  5.15$  12.49$  14.94$
|201>   Q  -1.3290  4.31$  12.53$  14.98$
|202>   Q  0.6645  10.81$  15$  19.74$
|203>   Q  0.6645  10.05$  16.19$  19.1$
|204>   Q  -1.3290  10.73$  15.7$  19.28$
|205>   Q  0.6645  18.41$  3.5$  7.79$
|206>   Q  0.6645  19.5$  3.08$  8.73$
|207>   Q  -1.3290  18.97$  2.98$  8.1$
|208>   Q  0.6645  8.07$  3.98$  18.53$
|209>   Q  0.6645  8.24$  3.87$  17$
|210>   Q  -1.3290  8.38$  4.19$  17.78$
|211>   Q  0.6645  14.06$  2.68$  12.21$
|212>   Q  0.6645  13.8$  2.89$  13.66$
|213>   Q  -1.3290  13.91$  2.41$  12.99$
|214>   Q  0.6645  4.35$  9.18$  19.69$
|215>   Q  0.6645  5.4$  8.23$  19.34$
|216>   Q  -1.3290  4.64$  8.44$  19.53$
|217>   Q  0.6645  0.96$  10.02$  7.69$
|218>   Q  0.6645  1.41$  11.43$  8.35$
|219>   Q  -1.3290  1.31$  10.56$  8.29$
|220>   Q  0.6645  3.43$  9.82$  14.06$
|221>   Q  0.6645  4.28$  9.95$  15.43$
|222>   Q  -1.3290  3.66$  9.66$  14.88$
|223>   Q  0.6645  13.41$  12.2$  17.45$
|224>   Q  0.6645  13.92$  10.8$  17.12$
|225>   Q  -1.3290  13.84$  11.64$  17.02$
|226>   Q  0.6645  1.77$  13.94$  5.46$
|227>   Q  0.6645  2.99$  14.93$  5.21$
|228>   Q  -1.3290  2.56$  14.24$  5.54$
|229>   Q  0.6645  9.48$  8.01$  19.06$
|230>   Q  0.6645  9.32$  7.33$  20.5$
|231>   Q  -1.3290  9.14$  7.5$  19.66$
|232>   Q  0.6645  1.74$  5.02$  12.37$
|233>   Q  0.6645  1.64$  6.47$  12.24$
|234>   Q  -1.3290  2.04$  5.78$  12.37$
|235>   Q  0.6645  6.05$  18.04$  11.07$
|236>   Q  0.6645  7$  19.09$  10.51$
|237>   Q  -1.3290  6.24$  18.77$  10.77$
|238>   Q  0.6645  18.7$  6.57$  2.56$
|239>   Q  0.6645  17.71$  6.72$  3.78$
|240>   Q  -1.3290  17.96$  6.71$  2.97$
|241>   Q  0.6645  4.35$  14.17$  16.05$
|242>   Q  0.6645  3.93$  14.99$  17.21$
|243>   Q  -1.3290  4.07$  14.87$  16.4$
|244>   Q  0.6645  5.32$  3.48$  13.83$
|245>   Q  0.6645  4.74$  2.03$  14.21$
|246>   Q  -1.3290  4.85$  2.92$  14.27$
|247>   Q  0.6645  16.5$  16.57$  10.38$
|248>   Q  0.6645  15.7$  16.51$  11.69$
|249>   Q  -1.3290  16.4$  16.57$  11.22$
|250>   Q  0.6645  9.74$  20.47$  15.19$
|251>   Q  0.6645  10.7$  20.16$  14.01$
|252>   Q  -1.3290  10.45$  20.22$  14.81$
|253>   Q  0.6645  19.98$  10.39$  15.94$
|254>   Q  0.6645  20.38$  10.4$  14.46$
|255>   Q  -1.3290  20.05$  10.72$  15.18$
|256>   Q  0.6645  4.77$  12.1$  8.96$
|257>   Q  0.6645  4.37$  10.72$  8.66$
|258>   Q  -1.3290  4.85$  11.36$  8.56$
|259>   Q  0.6645  12.76$  12.34$  20.03$
|260>   Q  0.6645  13.52$  13.62$  20.08$
|261>   Q  -1.3290  13.11$  13.01$  20.42$
|262>   Q  0.6645  18.29$  12.12$  4.27$
|263>   Q  0.6645  19.21$  11.83$  3.03$
|264>   Q  -1.3290  18.59$  12.22$  3.47$
|265>   Q  0.6645  15.21$  13.48$  13.36$
|266>   Q  0.6645  16.61$  13.86$  13.3$
|267>   Q  -1.3290  15.89$  13.68$  13.7$
|268>   Q  0.6645  17.39$  7.4$  14.08$
|269>   Q  0.6645  17.63$  8.8$  14.68$
|270>   Q  -1.3290  17.81$  8.11$  14.23$
|271>   Q  0.6645  13.96$  7.02$  3.23$
|272>   Q  0.6645  14.08$  8.53$  2.87$
|273>   Q  -1.3290  13.77$  7.72$  2.79$
|274>   Q  0.6645  5.47$  5.61$  3.95$
|275>   Q  0.6645  6.78$  5.06$  4.35$
|276>   Q  -1.3290  6$  5.01$  4.06$
|277>   Q  0.6645  12.02$  19.11$  3.99$
|278>   Q  0.6645  12.5$  17.68$  3.81$
|279>   Q  -1.3290  12.28$  18.35$  4.25$
|280>   Q  0.6645  17.19$  13.1$  6.14$
|281>   Q  0.6645  18.44$  12.36$  6.52$
|282>   Q  -1.3290  17.73$  12.46$  6.1$
|283>   Q  0.6645  4.6$  11.65$  4.66$
|284>   Q  0.6645  3.8$  12.91$  5.02$
|285>   Q  -1.3290  4.49$  12.46$  4.83$
|286>   Q  0.6645  22.05$  5.76$  9.04$
|287>   Q  0.6645  20.85$  6.63$  9.47$
|288>   Q  -1.3290  21.24$  5.93$  9.21$
|289>   Q  0.6645  2.16$  12.57$  12.18$
|290>   Q  0.6645  3.46$  12.68$  13.1$
|291>   Q  -1.3290  3$  12.51$  12.39$
|292>   Q  0.6645  4.1$  5.68$  11.06$
|293>   Q  0.6645  5.35$  6.36$  10.83$
|294>   Q  -1.3290  4.8$  5.81$  10.66$
|295>   Q  0.6645  16.37$  3.77$  16.74$
|296>   Q  0.6645  16.19$  2.8$  15.54$
|297>   Q  -1.3290  16.2$  3.55$  15.94$
|298>   Q  0.6645  9.51$  10.55$  2.99$
|299>   Q  0.6645  10$  9.14$  3.35$
|300>   Q  -1.3290  10.09$  9.95$  3.14$
|301>   Q  0.6645  16.5$  7.15$  19.06$
|302>   Q  0.6645  15.81$  7.53$  20.43$
|303>   Q  -1.3290  16.4$  7.55$  19.82$
|304>   Q  0.6645  9.89$  12.84$  20.58$
|305>   Q  0.6645  11.27$  13.44$  21.04$
|306>   Q  -1.3290  10.45$  13.42$  20.83$
|307>   Q  0.6645  7.85$  11.68$  6.59$
|308>   Q  0.6645  8.22$  12.4$  5.35$
|309>   Q  -1.3290  8.21$  11.73$  5.85$
|310>   Q  0.6645  6.35$  20.64$  13.39$
|311>   Q  0.6645  6.34$  20.18$  11.96$
|312>   Q  -1.3290  6.48$  20.73$  12.57$
|313>   Q  0.6645  15.48$  14.42$  5.78$
|314>   Q  0.6645  15.8$  15.38$  4.55$
|315>   Q  -1.3290  15.99$  14.9$  5.26$
|316>   Q  0.6645  18.67$  9.77$  17.76$
|317>   Q  0.6645  20.02$  9.27$  18.31$
|318>   Q  -1.3290  19.49$  9.83$  17.97$
|319>   Q  0.6645  10.82$  7.18$  3.72$
|320>   Q  0.6645  11.87$  7.58$  2.7$
|321>   Q  -1.3290  11.11$  7.33$  2.95$
|322>   Q  0.6645  12.25$  2.87$  15.54$
|323>   Q  0.6645  13.72$  3.31$  16.03$
|324>   Q  -1.3290  12.97$  3.37$  15.59$
|325>   Q  0.6645  5.99$  9.53$  17.18$
|326>   Q  0.6645  6.25$  11.06$  17.31$
|327>   Q  -1.3290  5.9$  10.35$  16.96$
|328>   Q  0.6645  16.09$  1.22$  10.06$
|329>   Q  0.6645  14.95$  0.53$  9.3$
|330>   Q  -1.3290  15.77$  0.7$  9.48$
|331>   Q  0.6645  21.72$  10.43$  10.47$
|332>   Q  0.6645  21.64$  10.03$  11.91$
|333>   Q  -1.3290  21.3$  10.22$  11.16$
|334>   Q  0.6645  16.97$  16.86$  5.81$
|335>   Q  0.6645  17.13$  18.27$  5.3$
|336>   Q  -1.3290  17.2$  17.65$  5.85$
|337>   Q  0.6645  17.67$  15.28$  12.17$
|338>   Q  0.6645  18.74$  14.17$  11.98$
|339>   Q  -1.3290  18.23$  14.66$  12.41$
|340>   Q  0.6645  10.54$  9.55$  17.55$
|341>   Q  0.6645  11.23$  9.38$  18.92$
|342>   Q  -1.3290  10.59$  9.3$  18.34$
|343>   Q  0.6645  6.64$  14.49$  6.41$
|344>   Q  0.6645  6.05$  13.57$  5.32$
|345>   Q  -1.3290  6.66$  14.04$  5.72$
|346>   Q  0.6645  6.52$  7.28$  17.21$
|347>   Q  0.6645  7.44$  7.76$  18.49$
|348>   Q  -1.3290  6.76$  7.7$  17.94$
|349>   Q  0.6645  8.4$  14.83$  15.93$
|350>   Q  0.6645  8.71$  13.58$  15.51$
|351>   Q  -1.3290  8.82$  14.16$  16$
|352>   Q  0.6645  4.82$  10.49$  6.6$
|353>   Q  0.6645  5.76$  9.9$  5.63$
|354>   Q  -1.3290  5$  9.97$  5.99$
|355>   Q  0.6645  11.26$  10.07$  1.23$
|356>   Q  0.6645  12.7$  10.19$  1.77$
|357>   Q  -1.3290  12.07$  10.24$  1.16$
|358>   Q  0.6645  15.39$  6.52$  8.05$
|359>   Q  0.6645  14.92$  7.54$  6.98$
|360>   Q  -1.3290  14.96$  6.79$  7.4$
|361>   Q  0.6645  16.6$  11.26$  7.81$
|362>   Q  0.6645  15.47$  10.34$  7.3$
|363>   Q  -1.3290  15.83$  10.95$  7.8$
|364>   Q  0.6645  3.12$  10.65$  12$
|365>   Q  0.6645  2.65$  9.21$  11.67$
|366>   Q  -1.3290  3.23$  9.81$  11.97$
|367>   Q  0.6645  16.19$  10.93$  19.75$
|368>   Q  0.6645  15.89$  9.39$  19.56$
|369>   Q  -1.3290  15.79$  10.24$  19.42$
|370>   Q  0.6645  8.37$  10.99$  20.53$
|371>   Q  0.6645  9.33$  10.81$  19.31$
|372>   Q  -1.3290  8.88$  11.23$  19.89$
|373>   Q  0.6645  8.41$  17.61$  18.63$
|374>   Q  0.6645  7.8$  16.49$  17.72$
|375>   Q  -1.3290  8.04$  16.85$  18.44$
|376>   Q  0.6645  7.74$  13.11$  17.36$
|377>   Q  0.6645  7.93$  12.19$  18.46$
|378>   Q  -1.3290  7.48$  12.55$  17.86$
|379>   Q  0.6645  14.23$  13.39$  9.24$
|380>   Q  0.6645  15.07$  12.53$  10.14$
|381>   Q  -1.3290  14.7$  13.24$  9.92$
|382>   Q  0.6645  14.44$  2.5$  5.21$
|383>   Q  0.6645  15.31$  3.62$  5.18$
|384>   Q  -1.3290  14.61$  3.26$  5.33$
|385>   Q  0.6645  5.54$  5.1$  17.44$
|386>   Q  0.6645  4.49$  5.31$  18.64$
|387>   Q  -1.3290  5.17$  4.96$  18.24$
|388>   Q  0.6645  17.42$  5.53$  17.8$
|389>   Q  0.6645  15.95$  5.87$  17.15$
|390>   Q  -1.3290  16.55$  5.75$  17.78$
|391>   Q  0.6645  5.02$  15.84$  6.62$
|392>   Q  0.6645  4.62$  15.44$  8.03$
|393>   Q  -1.3290  5.17$  15.61$  7.41$
|394>   Q  0.6645  9.8$  18.77$  7.22$
|395>   Q  0.6645  10.45$  17.98$  8.33$
|396>   Q  -1.3290  10.15$  18.68$  7.97$
|397>   Q  0.6645  11.7$  3.92$  9.37$
|398>   Q  0.6645  10.93$  2.97$  8.56$
|399>   Q  -1.3290  11.6$  3.32$  8.83$
|400>   Q  0.6645  14.86$  3.41$  7.31$
|401>   Q  0.6645  15.76$  2.38$  7.92$
|402>   Q  -1.3290  15.35$  3.14$  7.91$
|403>   Q  0.6645  6.54$  20.38$  15.78$
|404>   Q  0.6645  5.19$  20.88$  15.56$
|405>   Q  -1.3290  5.76$  20.3$  15.47$
|406>   Q  0.6645  13.81$  16.32$  12.79$
|407>   Q  0.6645  13.74$  17.78$  12.2$
|408>   Q  -1.3290  13.77$  16.94$  12.16$
|409>   Q  0.6645  17.63$  5.81$  8.78$
|410>   Q  0.6645  16.75$  4.53$  8.37$
|411>   Q  -1.3290  17.3$  5.22$  8.26$
|412>   Q  0.6645  8.39$  5.55$  13.97$
|413>   Q  0.6645  7.4$  6.5$  13.2$
|414>   Q  -1.3290  7.87$  6.24$  13.88$
|415>   Q  0.6645  16.64$  4.54$  14.22$
|416>   Q  0.6645  18.09$  4.94$  13.69$
|417>   Q  -1.3290  17.24$  5.03$  13.8$
|418>   Q  0.6645  9.33$  19.96$  10.91$
|419>   Q  0.6645  9.25$  19.49$  9.46$
|420>   Q  -1.3290  8.97$  19.81$  10.16$
|421>   Q  0.6645  18.44$  7.2$  6.32$
|422>   Q  0.6645  17.71$  5.86$  6.28$
|423>   Q  -1.3290  18.23$  6.46$  5.96$
|424>   Q  0.6645  7.69$  -0.09$  7.4$
|425>   Q  0.6645  8$  -0.58$  8.9$
|426>   Q  -1.3290  7.72$  -0.07$  8.29$
|427>   Q  0.6645  16.71$  3.16$  11.19$
|428>   Q  0.6645  18.1$  2.49$  10.66$
|429>   Q  -1.3290  17.39$  2.59$  11.16$
|430>   Q  0.6645  8.15$  15.19$  2.76$
|431>   Q  0.6645  7.49$  15.02$  4.16$
|432>   Q  -1.3290  7.57$  15.36$  3.39$
|433>   Q  0.6645  19.96$  8.79$  10.27$
|434>   Q  0.6645  18.92$  7.75$  10.39$
|435>   Q  -1.3290  19.52$  8.15$  9.99$
|436>   Q  0.6645  13.68$  7.42$  22.5$
|437>   Q  0.6645  13.43$  7.6$  21$
|438>   Q  -1.3290  13.87$  7.47$  21.69$
|439>   Q  0.6645  11.13$  0.31$  15.83$
|440>   Q  0.6645  10.74$  1.48$  16.8$
|441>   Q  -1.3290  11.08$  1.14$  16.11$
|442>   Q  0.6645  16.73$  8.18$  1.29$
|443>   Q  0.6645  15.39$  8.42$  0.69$
|444>   Q  -1.3290  16.09$  8.66$  1$
|445>   Q  0.6645  12.55$  10.05$  21.09$
|446>   Q  0.6645  13.42$  10.26$  19.97$
|447>   Q  -1.3290  12.75$  9.95$  20.29$
|448>   Q  0.6645  4.99$  4.09$  7.59$
|449>   Q  0.6645  5.26$  5.17$  8.61$
|450>   Q  -1.3290  5.4$  4.73$  7.91$
|451>   Q  0.6645  8.89$  7.54$  8.21$
|452>   Q  0.6645  7.83$  8.11$  7.26$
|453>   Q  -1.3290  8.5$  8.17$  7.78$
|454>   Q  0.6645  12.81$  1.17$  8.06$
|455>   Q  0.6645  12.77$  -0.31$  8.38$
|456>   Q  -1.3290  13.07$  0.39$  8.03$
|457>   Q  0.6645  19.25$  11.1$  8.17$
|458>   Q  0.6645  19.29$  12.34$  9.17$
|459>   Q  -1.3290  19.36$  11.94$  8.38$
|460>   Q  0.6645  11.68$  19.96$  11.81$
|461>   Q  0.6645  10.66$  18.9$  12.34$
|462>   Q  -1.3290  10.95$  19.66$  12.08$
|463>   Q  0.6645  9.08$  1.96$  12.46$
|464>   Q  0.6645  8.07$  0.82$  12.62$
|465>   Q  -1.3290  8.33$  1.6$  12.59$
|466>   Q  0.6645  19.59$  7.55$  14.26$
|467>   Q  0.6645  20.56$  6.5$  13.73$
|468>   Q  -1.3290  20.35$  7.17$  14.18$
|469>   Q  0.6645  4.95$  2.07$  8.3$
|470>   Q  0.6645  4.8$  1.91$  6.71$
|471>   Q  -1.3290  4.6$  2.19$  7.52$
|472>   Q  0.6645  13.16$  4.61$  2.89$
|473>   Q  0.6645  12.84$  5.02$  1.47$
|474>   Q  -1.3290  13.35$  4.78$  2.1$
|475>   Q  0.6645  7.21$  4.26$  7.85$
|476>   Q  0.6645  8.66$  3.58$  7.48$
|477>   Q  -1.3290  8.08$  4.23$  7.62$
|478>   Q  0.6645  2.84$  6.52$  16.72$
|479>   Q  0.6645  2.96$  7.3$  18.11$
|480>   Q  -1.3290  2.83$  6.62$  17.58$
|481>   Q  0.6645  3.5$  7.7$  14.81$
|482>   Q  0.6645  2.94$  6.4$  14.15$
|483>   Q  -1.3290  3.24$  6.89$  14.77$
|484>   Q  0.6645  21.49$  14.85$  12.21$
|485>   Q  0.6645  22.67$  15.66$  11.63$
|486>   Q  -1.3290  21.85$  15.44$  11.73$
|487>   Q  0.6645  17.77$  15.54$  8.91$
|488>   Q  0.6645  16.6$  14.7$  9.36$
|489>   Q  -1.3290  16.99$  15.26$  8.87$
|490>   Q  0.6645  11.47$  7.22$  19.05$
|491>   Q  0.6645  12.37$  6.02$  18.76$
|492>   Q  -1.3290  12.17$  6.75$  19.15$
|493>   Q  0.6645  9.38$  8.35$  5.77$
|494>   Q  0.6645  8.79$  7.16$  4.99$
|495>   Q  -1.3290  9.22$  7.88$  5.11$
|496>   Q  0.6645  13.56$  5.81$  15.87$
|497>   Q  0.6645  13.81$  7.24$  16.52$
|498>   Q  -1.3290  14.03$  6.45$  16.17$
|499>   Q  0.6645  20.34$  6.07$  6.05$
|500>   Q  0.6645  21.32$  5.84$  7.2$
|501>   Q  -1.3290  21.1$  6.06$  6.42$
|502>   Q  0.6645  10.48$  6.96$  15.94$
|503>   Q  0.6645  9.48$  7.18$  14.73$
|504>   Q  -1.3290  10.12$  7.36$  15.27$
|505>   Q  0.6645  12.64$  14.16$  2.62$
|506>   Q  0.6645  12.23$  14.71$  4.02$
|507>   Q  -1.3290  12.11$  14.44$  3.23$
|508>   Q  0.6645  19.68$  11.59$  11.19$
|509>   Q  0.6645  18.21$  11.76$  11.12$
|510>   Q  -1.3290  19$  12.06$  11.05$
|511>   Q  0.6645  10.88$  16.74$  15.7$
|512>   Q  0.6645  10.57$  18.23$  15.25$
|513>   Q  -1.3290  10.39$  17.41$  15.42$
|514>   Q  0.6645  13.92$  18.15$  15.69$
|515>   Q  0.6645  14.77$  19.3$  16.48$
|516>   Q  -1.3290  14.17$  18.68$  16.33$
|517>   Q  0.6645  14.72$  13.11$  2.04$
|518>   Q  0.6645  13.72$  13.33$  0.9$
|519>   Q  -1.3290  14.04$  13.44$  1.68$
|520>   Q  0.6645  21.14$  2.88$  10.53$
|521>   Q  0.6645  20.39$  4.24$  9.95$
|522>   Q  -1.3290  20.49$  3.47$  10.41$
|523>   Q  0.6645  6.73$  3.15$  11.92$
|524>   Q  0.6645  5.81$  4.35$  11.73$
|525>   Q  -1.3290  6.3$  3.82$  12.13$
|526>   Q  0.6645  16.32$  10.87$  1.51$
|527>   Q  0.6645  17.08$  12.02$  2.42$
|528>   Q  -1.3290  16.46$  11.64$  1.92$
|529>   Q  0.6645  11.55$  15.37$  17.42$
|530>   Q  0.6645  10.86$  14.68$  16.37$
|531>   Q  -1.3290  11.49$  15.1$  16.62$
|532>   Q  0.6645  5.68$  8.43$  1.59$
|533>   Q  0.6645  6.16$  9.49$  2.91$
|534>   Q  -1.3290  5.64$  9.09$  2.27$
|535>   Q  0.6645  11.11$  3.25$  5.26$
|536>   Q  0.6645  11.88$  1.84$  5.07$
|537>   Q  -1.3290  11.22$  2.39$  5.24$
|538>   Q  0.6645  13.97$  20.3$  13.22$
|539>   Q  0.6645  14.77$  19.72$  11.9$
|540>   Q  -1.3290  14.11$  19.83$  12.46$
|541>   Q  0.6645  7.71$  5.96$  19.73$
|542>   Q  0.6645  6.49$  5.29$  19.72$
|543>   Q  -1.3290  7.15$  5.54$  20.11$
|544>   Q  0.6645  11.98$  19.56$  8.73$
|545>   Q  0.6645  13.41$  19.57$  8.97$
|546>   Q  -1.3290  12.65$  19.77$  9.15$
|547>   Q  0.6645  10.12$  6.85$  1.13$
|548>   Q  0.6645  8.62$  6.64$  0.77$
|549>   Q  -1.3290  9.47$  6.59$  0.65$
|550>   Q  0.6645  6.08$  18.91$  5.32$
|551>   Q  0.6645  5.34$  18.93$  6.81$
|552>   Q  -1.3290  5.43$  18.96$  5.92$
|553>   Q  0.6645  10.64$  2.7$  13.52$
|554>   Q  0.6645  11.81$  2.03$  12.71$
|555>   Q  -1.3290  11.07$  2.42$  12.83$
|556>   Q  0.6645  17.89$  15.34$  15.63$
|557>   Q  0.6645  18.5$  14.46$  14.55$
|558>   Q  -1.3290  18.47$  14.87$  15.31$
|559>   Q  0.6645  11.59$  11.11$  4.19$
|560>   Q  0.6645  11.72$  12.67$  4.34$
|561>   Q  -1.3290  11.9$  11.87$  4.51$
|562>   Q  0.6645  6.13$  20.86$  8.3$
|563>   Q  0.6645  5.33$  19.81$  9.16$
|564>   Q  -1.3290  5.49$  20.3$  8.51$
|565>   Q  0.6645  17.36$  19.66$  10.72$
|566>   Q  0.6645  16.75$  18.39$  11.31$
|567>   Q  -1.3290  16.8$  19.25$  11.17$
|568>   Q  0.6645  4.99$  16.39$  15.19$
|569>   Q  0.6645  5.28$  17.86$  14.73$
|570>   Q  -1.3290  5.37$  16.99$  14.76$
|571>   Q  0.6645  2.55$  15.92$  8.53$
|572>   Q  0.6645  2.79$  14.71$  7.54$
|573>   Q  -1.3290  2.7$  15.08$  8.29$
|574>   Q  0.6645  6.38$  6.51$  6.4$
|575>   Q  0.6645  5.72$  7.77$  6.08$
|576>   Q  -1.3290  6.35$  7.27$  6.09$
|577>   Q  0.6645  2.38$  15.09$  14.98$
|578>   Q  0.6645  1.76$  15.48$  13.69$
|579>   Q  -1.3290  1.75$  15.11$  14.43$
|580>   Q  0.6645  6.94$  16.76$  15.33$
|581>   Q  0.6645  8.56$  16.84$  15.48$
|582>   Q  -1.3290  7.73$  16.6$  15.68$
|583>   Q  0.6645  9.85$  1.86$  6.84$
|584>   Q  0.6645  8.95$  1.45$  8.07$
|585>   Q  -1.3290  9.4$  1.99$  7.56$
|586>   Q  0.6645  10.83$  5.06$  13.77$
|587>   Q  0.6645  10.33$  4.86$  15.07$
|588>   Q  -1.3290  10.25$  4.79$  14.29$
|589>   Q  0.6645  15.92$  5.93$  4.29$
|590>   Q  0.6645  15.07$  6.46$  5.37$
|591>   Q  -1.3290  15.23$  6.27$  4.6$
|592>   Q  0.6645  11.53$  4.74$  17.16$
|593>   Q  0.6645  10.1$  5.14$  17.29$
|594>   Q  -1.3290  10.86$  5.22$  17$
|595>   Q  0.6645  1.08$  9.64$  14.15$
|596>   Q  0.6645  0.06$  8.47$  13.71$
|597>   Q  -1.3290  0.44$  9.27$  13.7$
|598>   Q  0.6645  2.5$  8.11$  6.04$
|599>   Q  0.6645  3.14$  7.21$  4.88$
|600>   Q  -1.3290  2.84$  7.41$  5.69$
|601>   Q  0.6645  13.15$  15.73$  14.93$
|602>   Q  0.6645  14.52$  16.41$  15.01$
|603>   Q  -1.3290  13.71$  16.32$  14.73$
|604>   Q  0.6645  16.88$  17.5$  14.67$
|605>   Q  0.6645  16.64$  17.11$  16.2$
|606>   Q  -1.3290  16.55$  17.06$  15.32$
|607>   Q  0.6645  2.26$  5.05$  8.87$
|608>   Q  0.6645  2.48$  6.15$  7.78$
|609>   Q  -1.3290  2.16$  5.81$  8.5$
|610>   Q  0.6645  1.78$  11.54$  17.52$
|611>   Q  0.6645  2.64$  10.55$  16.84$
|612>   Q  -1.3290  2.47$  11.3$  17.12$
|613>   Q  0.6645  19.9$  9.2$  6.87$
|614>   Q  0.6645  19.3$  8.65$  8.13$
|615>   Q  -1.3290  19.26$  9.03$  7.38$
|616>   Q  0.6645  14.81$  17.4$  7.88$
|617>   Q  0.6645  14.92$  15.83$  7.73$
|618>   Q  -1.3290  14.53$  16.57$  7.73$
|619>   Q  0.6645  4.86$  14.42$  1.91$
|620>   Q  0.6645  4.62$  13.38$  2.98$
|621>   Q  -1.3290  4.78$  13.64$  2.22$
|622>   Q  0.6645  13.01$  4.35$  4.86$
|623>   Q  0.6645  12.2$  5.55$  5.41$
|624>   Q  -1.3290  12.35$  4.88$  4.93$
|625>   Q  0.6645  6.57$  5.74$  15.18$
|626>   Q  0.6645  5.07$  5.97$  15.4$
|627>   Q  -1.3290  5.87$  5.88$  15.65$
|628>   Q  0.6645  7.5$  10.44$  4.35$
|629>   Q  0.6645  7.86$  9.02$  4.34$
|630>   Q  -1.3290  7.32$  9.64$  4.29$
|631>   Q  0.6645  5.3$  12.88$  18.11$
|632>   Q  0.6645  3.88$  12.33$  18.01$
|633>   Q  -1.3290  4.51$  12.8$  18.35$
|634>   Q  0.6645  -0.17$  12.52$  12.22$
|635>   Q  0.6645  0.36$  12.76$  10.71$
|636>   Q  -1.3290  0.41$  12.51$  11.54$
|637>   Q  0.6645  12.99$  6.05$  7.38$
|638>   Q  0.6645  12.32$  4.79$  7.72$
|639>   Q  -1.3290  12.32$  5.59$  7.5$
|640>   Q  0.6645  8.5$  20.29$  5.26$
|641>   Q  0.6645  8.65$  19.51$  3.9$
|642>   Q  -1.3290  8.8$  19.71$  4.74$
|643> *
|644> 
|645>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      9.820000   12.040000   11.200000
  H      9.320000   12.860000   11.790000
  H      9.350000   12.050000   10.240000
  C      9.940000   10.640000   11.670000
  H     10.390000   10.670000   12.680000
  H      8.940000   10.280000   11.770000
  C     10.790000    9.630000   10.850000
  H     10.460000    9.790000    9.820000
  H     10.400000    8.580000   11.110000
  C     12.380000    9.650000   10.790000
  H     12.860000    9.500000   11.770000
  H     12.640000   10.570000   10.330000
  O     12.820000    8.660000    9.980000
  H     12.450000    8.840000    9.110000
  O     11.100000   12.580000   11.070000
  H     11.120000   13.220000   10.380000
  O     14.780000    6.630000   10.760000
  H     14.840000    6.850000   11.710000
  H     14.190000    7.300000   10.380000
  O      7.760000    9.920000   14.260000
  H      7.840000    9.520000   13.430000
  H      7.720000    9.240000   14.920000
  O     14.970000   10.290000   13.220000
  H     15.640000   10.740000   13.770000
  H     14.120000   10.750000   13.340000
  O      6.790000   13.780000   11.730000
  H      6.220000   13.610000   11.030000
  H      7.560000   14.240000   11.400000
  O      8.760000   15.230000   10.670000
  H      8.550000   15.600000    9.830000
  H      9.320000   15.840000   11.170000
  O     11.720000   13.900000    8.140000
  H     11.160000   13.100000    8.090000
  H     11.180000   14.690000    8.430000
  O      7.520000   12.820000   14.360000
  H      7.410000   11.900000   14.100000
  H      7.190000   13.290000   13.520000
  O     10.410000   16.820000   12.370000
  H     11.350000   16.790000   12.280000
  H     10.290000   16.810000   13.330000
  O     14.590000    3.890000   10.830000
  H     14.860000    3.600000    9.960000
  H     14.320000    4.830000   10.730000
  O     15.910000   11.060000   10.710000
  H     15.800000   10.630000    9.870000
  H     15.730000   10.360000   11.330000
  O     11.870000   17.020000    9.010000
  H     12.310000   17.260000    9.850000
  H     12.630000   16.780000    8.490000
  O     17.850000    6.040000   10.800000
  H     16.880000    6.140000   10.900000
  H     18.070000    5.690000   11.620000
  O     14.670000    9.150000    6.270000
  H     13.830000    9.290000    6.760000
  H     14.520000    9.270000    5.350000
  O     12.750000   11.570000   14.390000
  H     13.290000   11.770000   15.190000
  H     13.030000   12.200000   13.730000
  O     14.450000   13.280000    6.910000
  H     13.590000   13.240000    7.300000
  H     14.820000   12.400000    6.860000
  O      7.490000    7.440000   11.530000
  H      7.940000    6.870000   10.880000
  H      7.360000    8.240000   11.050000
  O      7.660000   10.790000    8.730000
  H      7.940000    9.880000    8.710000
  H      6.700000   10.700000    8.560000
  O     11.950000    6.320000   13.270000
  H     11.600000    6.930000   13.890000
  H     12.880000    6.510000   13.050000
  O     13.430000   13.740000   12.520000
  H     12.620000   13.300000   12.240000
  H     13.630000   14.060000   11.650000
  O      6.070000   10.320000   11.480000
  H      5.240000   10.110000   11.900000
  H      5.850000   10.720000   10.610000
  O      9.200000    6.320000    9.400000
  H      9.920000    5.930000    9.920000
  H      8.730000    5.550000    9.050000
  O     17.150000   11.330000   14.810000
  H     18.100000   11.240000   14.660000
  H     16.860000   12.210000   14.560000
  O     10.760000   11.360000    7.190000
  H     11.180000   11.550000    6.300000
  H      9.810000   11.350000    7.060000
  O     10.670000   10.430000   16.000000
  H     10.280000    9.740000   15.380000
  H     11.270000   10.960000   15.480000
  O      7.780000   16.640000    8.480000
  H      8.370000   16.800000    7.690000
  H      6.920000   16.520000    8.060000
  O     15.290000    7.450000   13.330000
  H     15.540000    8.310000   13.120000
  H     15.130000    7.470000   14.330000
  O     11.970000   15.700000    5.830000
  H     12.290000   15.290000    6.640000
  H     12.030000   16.670000    5.910000
  O      5.460000   16.320000   12.030000
  H      5.490000   16.490000   12.990000
  H      5.940000   15.440000   12.040000
  O     11.890000    8.760000    7.290000
  H     11.480000    7.870000    7.350000
  H     11.310000    9.460000    7.440000
  O      4.270000   13.270000   10.030000
  H      3.780000   13.020000   10.830000
  H      3.710000   13.930000    9.620000
  Q     15.370000   13.190000   16.610000
  Q     15.610000   14.190000   15.560000
  Q     15.480000   13.950000   16.330000
  Q      9.830000    4.900000    2.500000
  Q     10.470000    3.460000    2.450000
  Q      9.840000    4.040000    2.570000
  Q     12.450000    9.100000   16.900000
  Q     13.310000    8.370000   17.960000
  Q     13.160000    8.750000   17.200000
  Q     16.600000   10.370000   16.390000
  Q     16.400000    9.870000   17.740000
  Q     16.750000    9.840000   17.020000
  Q      6.690000    1.350000    9.950000
  Q      5.530000    1.690000   10.860000
  Q      5.930000    1.590000   10.100000
  Q      9.120000   17.580000    5.540000
  Q     10.110000   16.400000    6.030000
  Q      9.550000   17.050000    6.060000
  Q     10.900000    4.170000   11.360000
  Q     11.570000    5.620000   11.480000
  Q     11.100000    4.980000   11.080000
  Q      2.140000   17.090000   11.900000
  Q      3.470000   16.330000   11.970000
  Q      2.640000   16.420000   12.030000
  Q      6.550000    2.940000   15.300000
  Q      7.830000    2.680000   14.580000
  Q      7.360000    2.790000   15.260000
  Q     -0.460000   12.870000    8.490000
  Q      0.780000   13.870000    8.410000
  Q      0.350000   13.140000    8.590000
  Q     16.650000    3.630000    3.270000
  Q     17.830000    3.890000    4.300000
  Q     17.030000    3.880000    4.010000
  Q     19.830000   16.870000    9.660000
  Q     20.340000   15.690000   10.240000
  Q     19.820000   16.090000    9.730000
  Q     13.630000   11.030000    4.320000
  Q     14.760000   10.990000    3.340000
  Q     14.130000   10.650000    3.760000
  Q      6.860000   13.020000    1.990000
  Q      8.370000   13.120000    1.730000
  Q      7.680000   12.740000    2.010000
  Q      9.630000   14.330000    0.790000
  Q     10.450000   14.360000    2.220000
  Q      9.780000   14.500000    1.650000
  Q     15.820000   19.060000    9.260000
  Q     15.510000   19.430000    7.810000
  Q     15.420000   18.980000    8.530000
  Q     18.680000   13.390000   16.720000
  Q     19.170000   12.040000   17.130000
  Q     18.930000   12.820000   17.300000
  Q     11.140000   12.140000   17.390000
  Q     11.650000   13.320000   18.360000
  Q     11.560000   12.500000   18.070000
  Q     13.650000   15.890000   18.450000
  Q     14.630000   14.600000   18.060000
  Q     14.140000   15.140000   18.580000
  Q      4.570000   16.150000    4.050000
  Q      4.350000   17.260000    5.110000
  Q      4.320000   16.480000    4.800000
  Q      8.940000    4.490000    4.450000
  Q      8.520000    5.050000    5.860000
  Q      8.700000    5.070000    5.040000
  Q      2.060000    7.780000    9.600000
  Q      1.740000    9.250000    9.630000
  Q      1.770000    8.470000    9.940000
  Q      3.790000   12.070000   15.480000
  Q      5.150000   12.490000   14.940000
  Q      4.310000   12.530000   14.980000
  Q     10.810000   15.000000   19.740000
  Q     10.050000   16.190000   19.100000
  Q     10.730000   15.700000   19.280000
  Q     18.410000    3.500000    7.790000
  Q     19.500000    3.080000    8.730000
  Q     18.970000    2.980000    8.100000
  Q      8.070000    3.980000   18.530000
  Q      8.240000    3.870000   17.000000
  Q      8.380000    4.190000   17.780000
  Q     14.060000    2.680000   12.210000
  Q     13.800000    2.890000   13.660000
  Q     13.910000    2.410000   12.990000
  Q      4.350000    9.180000   19.690000
  Q      5.400000    8.230000   19.340000
  Q      4.640000    8.440000   19.530000
  Q      0.960000   10.020000    7.690000
  Q      1.410000   11.430000    8.350000
  Q      1.310000   10.560000    8.290000
  Q      3.430000    9.820000   14.060000
  Q      4.280000    9.950000   15.430000
  Q      3.660000    9.660000   14.880000
  Q     13.410000   12.200000   17.450000
  Q     13.920000   10.800000   17.120000
  Q     13.840000   11.640000   17.020000
  Q      1.770000   13.940000    5.460000
  Q      2.990000   14.930000    5.210000
  Q      2.560000   14.240000    5.540000
  Q      9.480000    8.010000   19.060000
  Q      9.320000    7.330000   20.500000
  Q      9.140000    7.500000   19.660000
  Q      1.740000    5.020000   12.370000
  Q      1.640000    6.470000   12.240000
  Q      2.040000    5.780000   12.370000
  Q      6.050000   18.040000   11.070000
  Q      7.000000   19.090000   10.510000
  Q      6.240000   18.770000   10.770000
  Q     18.700000    6.570000    2.560000
  Q     17.710000    6.720000    3.780000
  Q     17.960000    6.710000    2.970000
  Q      4.350000   14.170000   16.050000
  Q      3.930000   14.990000   17.210000
  Q      4.070000   14.870000   16.400000
  Q      5.320000    3.480000   13.830000
  Q      4.740000    2.030000   14.210000
  Q      4.850000    2.920000   14.270000
  Q     16.500000   16.570000   10.380000
  Q     15.700000   16.510000   11.690000
  Q     16.400000   16.570000   11.220000
  Q      9.740000   20.470000   15.190000
  Q     10.700000   20.160000   14.010000
  Q     10.450000   20.220000   14.810000
  Q     19.980000   10.390000   15.940000
  Q     20.380000   10.400000   14.460000
  Q     20.050000   10.720000   15.180000
  Q      4.770000   12.100000    8.960000
  Q      4.370000   10.720000    8.660000
  Q      4.850000   11.360000    8.560000
  Q     12.760000   12.340000   20.030000
  Q     13.520000   13.620000   20.080000
  Q     13.110000   13.010000   20.420000
  Q     18.290000   12.120000    4.270000
  Q     19.210000   11.830000    3.030000
  Q     18.590000   12.220000    3.470000
  Q     15.210000   13.480000   13.360000
  Q     16.610000   13.860000   13.300000
  Q     15.890000   13.680000   13.700000
  Q     17.390000    7.400000   14.080000
  Q     17.630000    8.800000   14.680000
  Q     17.810000    8.110000   14.230000
  Q     13.960000    7.020000    3.230000
  Q     14.080000    8.530000    2.870000
  Q     13.770000    7.720000    2.790000
  Q      5.470000    5.610000    3.950000
  Q      6.780000    5.060000    4.350000
  Q      6.000000    5.010000    4.060000
  Q     12.020000   19.110000    3.990000
  Q     12.500000   17.680000    3.810000
  Q     12.280000   18.350000    4.250000
  Q     17.190000   13.100000    6.140000
  Q     18.440000   12.360000    6.520000
  Q     17.730000   12.460000    6.100000
  Q      4.600000   11.650000    4.660000
  Q      3.800000   12.910000    5.020000
  Q      4.490000   12.460000    4.830000
  Q     22.050000    5.760000    9.040000
  Q     20.850000    6.630000    9.470000
  Q     21.240000    5.930000    9.210000
  Q      2.160000   12.570000   12.180000
  Q      3.460000   12.680000   13.100000
  Q      3.000000   12.510000   12.390000
  Q      4.100000    5.680000   11.060000
  Q      5.350000    6.360000   10.830000
  Q      4.800000    5.810000   10.660000
  Q     16.370000    3.770000   16.740000
  Q     16.190000    2.800000   15.540000
  Q     16.200000    3.550000   15.940000
  Q      9.510000   10.550000    2.990000
  Q     10.000000    9.140000    3.350000
  Q     10.090000    9.950000    3.140000
  Q     16.500000    7.150000   19.060000
  Q     15.810000    7.530000   20.430000
  Q     16.400000    7.550000   19.820000
  Q      9.890000   12.840000   20.580000
  Q     11.270000   13.440000   21.040000
  Q     10.450000   13.420000   20.830000
  Q      7.850000   11.680000    6.590000
  Q      8.220000   12.400000    5.350000
  Q      8.210000   11.730000    5.850000
  Q      6.350000   20.640000   13.390000
  Q      6.340000   20.180000   11.960000
  Q      6.480000   20.730000   12.570000
  Q     15.480000   14.420000    5.780000
  Q     15.800000   15.380000    4.550000
  Q     15.990000   14.900000    5.260000
  Q     18.670000    9.770000   17.760000
  Q     20.020000    9.270000   18.310000
  Q     19.490000    9.830000   17.970000
  Q     10.820000    7.180000    3.720000
  Q     11.870000    7.580000    2.700000
  Q     11.110000    7.330000    2.950000
  Q     12.250000    2.870000   15.540000
  Q     13.720000    3.310000   16.030000
  Q     12.970000    3.370000   15.590000
  Q      5.990000    9.530000   17.180000
  Q      6.250000   11.060000   17.310000
  Q      5.900000   10.350000   16.960000
  Q     16.090000    1.220000   10.060000
  Q     14.950000    0.530000    9.300000
  Q     15.770000    0.700000    9.480000
  Q     21.720000   10.430000   10.470000
  Q     21.640000   10.030000   11.910000
  Q     21.300000   10.220000   11.160000
  Q     16.970000   16.860000    5.810000
  Q     17.130000   18.270000    5.300000
  Q     17.200000   17.650000    5.850000
  Q     17.670000   15.280000   12.170000
  Q     18.740000   14.170000   11.980000
  Q     18.230000   14.660000   12.410000
  Q     10.540000    9.550000   17.550000
  Q     11.230000    9.380000   18.920000
  Q     10.590000    9.300000   18.340000
  Q      6.640000   14.490000    6.410000
  Q      6.050000   13.570000    5.320000
  Q      6.660000   14.040000    5.720000
  Q      6.520000    7.280000   17.210000
  Q      7.440000    7.760000   18.490000
  Q      6.760000    7.700000   17.940000
  Q      8.400000   14.830000   15.930000
  Q      8.710000   13.580000   15.510000
  Q      8.820000   14.160000   16.000000
  Q      4.820000   10.490000    6.600000
  Q      5.760000    9.900000    5.630000
  Q      5.000000    9.970000    5.990000
  Q     11.260000   10.070000    1.230000
  Q     12.700000   10.190000    1.770000
  Q     12.070000   10.240000    1.160000
  Q     15.390000    6.520000    8.050000
  Q     14.920000    7.540000    6.980000
  Q     14.960000    6.790000    7.400000
  Q     16.600000   11.260000    7.810000
  Q     15.470000   10.340000    7.300000
  Q     15.830000   10.950000    7.800000
  Q      3.120000   10.650000   12.000000
  Q      2.650000    9.210000   11.670000
  Q      3.230000    9.810000   11.970000
  Q     16.190000   10.930000   19.750000
  Q     15.890000    9.390000   19.560000
  Q     15.790000   10.240000   19.420000
  Q      8.370000   10.990000   20.530000
  Q      9.330000   10.810000   19.310000
  Q      8.880000   11.230000   19.890000
  Q      8.410000   17.610000   18.630000
  Q      7.800000   16.490000   17.720000
  Q      8.040000   16.850000   18.440000
  Q      7.740000   13.110000   17.360000
  Q      7.930000   12.190000   18.460000
  Q      7.480000   12.550000   17.860000
  Q     14.230000   13.390000    9.240000
  Q     15.070000   12.530000   10.140000
  Q     14.700000   13.240000    9.920000
  Q     14.440000    2.500000    5.210000
  Q     15.310000    3.620000    5.180000
  Q     14.610000    3.260000    5.330000
  Q      5.540000    5.100000   17.440000
  Q      4.490000    5.310000   18.640000
  Q      5.170000    4.960000   18.240000
  Q     17.420000    5.530000   17.800000
  Q     15.950000    5.870000   17.150000
  Q     16.550000    5.750000   17.780000
  Q      5.020000   15.840000    6.620000
  Q      4.620000   15.440000    8.030000
  Q      5.170000   15.610000    7.410000
  Q      9.800000   18.770000    7.220000
  Q     10.450000   17.980000    8.330000
  Q     10.150000   18.680000    7.970000
  Q     11.700000    3.920000    9.370000
  Q     10.930000    2.970000    8.560000
  Q     11.600000    3.320000    8.830000
  Q     14.860000    3.410000    7.310000
  Q     15.760000    2.380000    7.920000
  Q     15.350000    3.140000    7.910000
  Q      6.540000   20.380000   15.780000
  Q      5.190000   20.880000   15.560000
  Q      5.760000   20.300000   15.470000
  Q     13.810000   16.320000   12.790000
  Q     13.740000   17.780000   12.200000
  Q     13.770000   16.940000   12.160000
  Q     17.630000    5.810000    8.780000
  Q     16.750000    4.530000    8.370000
  Q     17.300000    5.220000    8.260000
  Q      8.390000    5.550000   13.970000
  Q      7.400000    6.500000   13.200000
  Q      7.870000    6.240000   13.880000
  Q     16.640000    4.540000   14.220000
  Q     18.090000    4.940000   13.690000
  Q     17.240000    5.030000   13.800000
  Q      9.330000   19.960000   10.910000
  Q      9.250000   19.490000    9.460000
  Q      8.970000   19.810000   10.160000
  Q     18.440000    7.200000    6.320000
  Q     17.710000    5.860000    6.280000
  Q     18.230000    6.460000    5.960000
  Q      7.690000   -0.090000    7.400000
  Q      8.000000   -0.580000    8.900000
  Q      7.720000   -0.070000    8.290000
  Q     16.710000    3.160000   11.190000
  Q     18.100000    2.490000   10.660000
  Q     17.390000    2.590000   11.160000
  Q      8.150000   15.190000    2.760000
  Q      7.490000   15.020000    4.160000
  Q      7.570000   15.360000    3.390000
  Q     19.960000    8.790000   10.270000
  Q     18.920000    7.750000   10.390000
  Q     19.520000    8.150000    9.990000
  Q     13.680000    7.420000   22.500000
  Q     13.430000    7.600000   21.000000
  Q     13.870000    7.470000   21.690000
  Q     11.130000    0.310000   15.830000
  Q     10.740000    1.480000   16.800000
  Q     11.080000    1.140000   16.110000
  Q     16.730000    8.180000    1.290000
  Q     15.390000    8.420000    0.690000
  Q     16.090000    8.660000    1.000000
  Q     12.550000   10.050000   21.090000
  Q     13.420000   10.260000   19.970000
  Q     12.750000    9.950000   20.290000
  Q      4.990000    4.090000    7.590000
  Q      5.260000    5.170000    8.610000
  Q      5.400000    4.730000    7.910000
  Q      8.890000    7.540000    8.210000
  Q      7.830000    8.110000    7.260000
  Q      8.500000    8.170000    7.780000
  Q     12.810000    1.170000    8.060000
  Q     12.770000   -0.310000    8.380000
  Q     13.070000    0.390000    8.030000
  Q     19.250000   11.100000    8.170000
  Q     19.290000   12.340000    9.170000
  Q     19.360000   11.940000    8.380000
  Q     11.680000   19.960000   11.810000
  Q     10.660000   18.900000   12.340000
  Q     10.950000   19.660000   12.080000
  Q      9.080000    1.960000   12.460000
  Q      8.070000    0.820000   12.620000
  Q      8.330000    1.600000   12.590000
  Q     19.590000    7.550000   14.260000
  Q     20.560000    6.500000   13.730000
  Q     20.350000    7.170000   14.180000
  Q      4.950000    2.070000    8.300000
  Q      4.800000    1.910000    6.710000
  Q      4.600000    2.190000    7.520000
  Q     13.160000    4.610000    2.890000
  Q     12.840000    5.020000    1.470000
  Q     13.350000    4.780000    2.100000
  Q      7.210000    4.260000    7.850000
  Q      8.660000    3.580000    7.480000
  Q      8.080000    4.230000    7.620000
  Q      2.840000    6.520000   16.720000
  Q      2.960000    7.300000   18.110000
  Q      2.830000    6.620000   17.580000
  Q      3.500000    7.700000   14.810000
  Q      2.940000    6.400000   14.150000
  Q      3.240000    6.890000   14.770000
  Q     21.490000   14.850000   12.210000
  Q     22.670000   15.660000   11.630000
  Q     21.850000   15.440000   11.730000
  Q     17.770000   15.540000    8.910000
  Q     16.600000   14.700000    9.360000
  Q     16.990000   15.260000    8.870000
  Q     11.470000    7.220000   19.050000
  Q     12.370000    6.020000   18.760000
  Q     12.170000    6.750000   19.150000
  Q      9.380000    8.350000    5.770000
  Q      8.790000    7.160000    4.990000
  Q      9.220000    7.880000    5.110000
  Q     13.560000    5.810000   15.870000
  Q     13.810000    7.240000   16.520000
  Q     14.030000    6.450000   16.170000
  Q     20.340000    6.070000    6.050000
  Q     21.320000    5.840000    7.200000
  Q     21.100000    6.060000    6.420000
  Q     10.480000    6.960000   15.940000
  Q      9.480000    7.180000   14.730000
  Q     10.120000    7.360000   15.270000
  Q     12.640000   14.160000    2.620000
  Q     12.230000   14.710000    4.020000
  Q     12.110000   14.440000    3.230000
  Q     19.680000   11.590000   11.190000
  Q     18.210000   11.760000   11.120000
  Q     19.000000   12.060000   11.050000
  Q     10.880000   16.740000   15.700000
  Q     10.570000   18.230000   15.250000
  Q     10.390000   17.410000   15.420000
  Q     13.920000   18.150000   15.690000
  Q     14.770000   19.300000   16.480000
  Q     14.170000   18.680000   16.330000
  Q     14.720000   13.110000    2.040000
  Q     13.720000   13.330000    0.900000
  Q     14.040000   13.440000    1.680000
  Q     21.140000    2.880000   10.530000
  Q     20.390000    4.240000    9.950000
  Q     20.490000    3.470000   10.410000
  Q      6.730000    3.150000   11.920000
  Q      5.810000    4.350000   11.730000
  Q      6.300000    3.820000   12.130000
  Q     16.320000   10.870000    1.510000
  Q     17.080000   12.020000    2.420000
  Q     16.460000   11.640000    1.920000
  Q     11.550000   15.370000   17.420000
  Q     10.860000   14.680000   16.370000
  Q     11.490000   15.100000   16.620000
  Q      5.680000    8.430000    1.590000
  Q      6.160000    9.490000    2.910000
  Q      5.640000    9.090000    2.270000
  Q     11.110000    3.250000    5.260000
  Q     11.880000    1.840000    5.070000
  Q     11.220000    2.390000    5.240000
  Q     13.970000   20.300000   13.220000
  Q     14.770000   19.720000   11.900000
  Q     14.110000   19.830000   12.460000
  Q      7.710000    5.960000   19.730000
  Q      6.490000    5.290000   19.720000
  Q      7.150000    5.540000   20.110000
  Q     11.980000   19.560000    8.730000
  Q     13.410000   19.570000    8.970000
  Q     12.650000   19.770000    9.150000
  Q     10.120000    6.850000    1.130000
  Q      8.620000    6.640000    0.770000
  Q      9.470000    6.590000    0.650000
  Q      6.080000   18.910000    5.320000
  Q      5.340000   18.930000    6.810000
  Q      5.430000   18.960000    5.920000
  Q     10.640000    2.700000   13.520000
  Q     11.810000    2.030000   12.710000
  Q     11.070000    2.420000   12.830000
  Q     17.890000   15.340000   15.630000
  Q     18.500000   14.460000   14.550000
  Q     18.470000   14.870000   15.310000
  Q     11.590000   11.110000    4.190000
  Q     11.720000   12.670000    4.340000
  Q     11.900000   11.870000    4.510000
  Q      6.130000   20.860000    8.300000
  Q      5.330000   19.810000    9.160000
  Q      5.490000   20.300000    8.510000
  Q     17.360000   19.660000   10.720000
  Q     16.750000   18.390000   11.310000
  Q     16.800000   19.250000   11.170000
  Q      4.990000   16.390000   15.190000
  Q      5.280000   17.860000   14.730000
  Q      5.370000   16.990000   14.760000
  Q      2.550000   15.920000    8.530000
  Q      2.790000   14.710000    7.540000
  Q      2.700000   15.080000    8.290000
  Q      6.380000    6.510000    6.400000
  Q      5.720000    7.770000    6.080000
  Q      6.350000    7.270000    6.090000
  Q      2.380000   15.090000   14.980000
  Q      1.760000   15.480000   13.690000
  Q      1.750000   15.110000   14.430000
  Q      6.940000   16.760000   15.330000
  Q      8.560000   16.840000   15.480000
  Q      7.730000   16.600000   15.680000
  Q      9.850000    1.860000    6.840000
  Q      8.950000    1.450000    8.070000
  Q      9.400000    1.990000    7.560000
  Q     10.830000    5.060000   13.770000
  Q     10.330000    4.860000   15.070000
  Q     10.250000    4.790000   14.290000
  Q     15.920000    5.930000    4.290000
  Q     15.070000    6.460000    5.370000
  Q     15.230000    6.270000    4.600000
  Q     11.530000    4.740000   17.160000
  Q     10.100000    5.140000   17.290000
  Q     10.860000    5.220000   17.000000
  Q      1.080000    9.640000   14.150000
  Q      0.060000    8.470000   13.710000
  Q      0.440000    9.270000   13.700000
  Q      2.500000    8.110000    6.040000
  Q      3.140000    7.210000    4.880000
  Q      2.840000    7.410000    5.690000
  Q     13.150000   15.730000   14.930000
  Q     14.520000   16.410000   15.010000
  Q     13.710000   16.320000   14.730000
  Q     16.880000   17.500000   14.670000
  Q     16.640000   17.110000   16.200000
  Q     16.550000   17.060000   15.320000
  Q      2.260000    5.050000    8.870000
  Q      2.480000    6.150000    7.780000
  Q      2.160000    5.810000    8.500000
  Q      1.780000   11.540000   17.520000
  Q      2.640000   10.550000   16.840000
  Q      2.470000   11.300000   17.120000
  Q     19.900000    9.200000    6.870000
  Q     19.300000    8.650000    8.130000
  Q     19.260000    9.030000    7.380000
  Q     14.810000   17.400000    7.880000
  Q     14.920000   15.830000    7.730000
  Q     14.530000   16.570000    7.730000
  Q      4.860000   14.420000    1.910000
  Q      4.620000   13.380000    2.980000
  Q      4.780000   13.640000    2.220000
  Q     13.010000    4.350000    4.860000
  Q     12.200000    5.550000    5.410000
  Q     12.350000    4.880000    4.930000
  Q      6.570000    5.740000   15.180000
  Q      5.070000    5.970000   15.400000
  Q      5.870000    5.880000   15.650000
  Q      7.500000   10.440000    4.350000
  Q      7.860000    9.020000    4.340000
  Q      7.320000    9.640000    4.290000
  Q      5.300000   12.880000   18.110000
  Q      3.880000   12.330000   18.010000
  Q      4.510000   12.800000   18.350000
  Q     -0.170000   12.520000   12.220000
  Q      0.360000   12.760000   10.710000
  Q      0.410000   12.510000   11.540000
  Q     12.990000    6.050000    7.380000
  Q     12.320000    4.790000    7.720000
  Q     12.320000    5.590000    7.500000
  Q      8.500000   20.290000    5.260000
  Q      8.650000   19.510000    3.900000
  Q      8.800000   19.710000    4.740000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   18.557111   22.752303   21.164933
   1 H     1.0000    0     1.008   17.612248   24.301878   22.279871
   2 H     1.0000    0     1.008   17.668939   22.771200   19.350796
   3 C     6.0000    0    12.011   18.783878   20.106686   22.053104
   4 H     1.0000    0     1.008   19.634255   20.163378   23.961727
   5 H     1.0000    0     1.008   16.894152   19.426385   22.242077
   6 C     6.0000    0    12.011   20.390145   18.198063   20.503529
   7 H     1.0000    0     1.008   19.766535   18.500419   18.557111
   8 H     1.0000    0     1.008   19.653152   16.213850   20.994857
   9 C     6.0000    0    12.011   23.394810   18.235857   20.390145
  10 H     1.0000    0     1.008   24.301878   17.952398   22.242077
  11 H     1.0000    0     1.008   23.886138   19.974405   19.520871
  12 O     8.0000    0    15.999   24.226289   16.365028   18.859467
  13 H     1.0000    0     1.008   23.527090   16.705179   17.215405
  14 O     8.0000    0    15.999   20.975960   23.772755   20.919268
  15 H     1.0000    0     1.008   21.013755   24.982179   19.615357
  16 O     8.0000    0    15.999   27.930152   12.528884   20.333453
  17 H     1.0000    0     1.008   28.043536   12.944624   22.128693
  18 H     1.0000    0     1.008   26.815214   13.795001   19.615357
  19 O     8.0000    0    15.999   14.664275   18.746083   26.947495
  20 H     1.0000    0     1.008   14.815453   17.990193   25.379022
  21 H     1.0000    0     1.008   14.588686   17.461069   28.194714
  22 O     8.0000    0    15.999   28.289200   19.445282   24.982179
  23 H     1.0000    0     1.008   29.555317   20.295659   26.021529
  24 H     1.0000    0     1.008   26.682933   20.314556   25.208947
  25 O     8.0000    0    15.999   12.831240   26.040426   22.166488
  26 H     1.0000    0     1.008   11.754097   25.719173   20.843679
  27 H     1.0000    0     1.008   14.286330   26.909700   21.542878
  28 O     8.0000    0    15.999   16.554001   28.780529   20.163378
  29 H     1.0000    0     1.008   16.157158   29.479728   18.576008
  30 H     1.0000    0     1.008   17.612248   29.933262   21.108241
  31 O     8.0000    0    15.999   22.147590   26.267193   15.382371
  32 H     1.0000    0     1.008   21.089344   24.755412   15.287884
  33 H     1.0000    0     1.008   21.127138   27.760077   15.930391
  34 O     8.0000    0    15.999   14.210741   24.226289   27.136467
  35 H     1.0000    0     1.008   14.002871   22.487741   26.645138
  36 H     1.0000    0     1.008   13.587131   25.114460   25.549097
  37 O     8.0000    0    15.999   19.672049   31.785194   23.375912
  38 H     1.0000    0     1.008   21.448392   31.728502   23.205837
  39 H     1.0000    0     1.008   19.445282   31.766296   25.190049
  40 O     8.0000    0    15.999   27.571104    7.351035   20.465734
  41 H     1.0000    0     1.008   28.081330    6.803014   18.821672
  42 H     1.0000    0     1.008   27.060878    9.127377   20.276761
  43 O     8.0000    0    15.999   30.065543   20.900371   20.238967
  44 H     1.0000    0     1.008   29.857673   20.087789   18.651597
  45 H     1.0000    0     1.008   29.725392   19.577563   21.410597
  46 O     8.0000    0    15.999   22.431049   32.163139   17.026432
  47 H     1.0000    0     1.008   23.262529   32.616673   18.613802
  48 H     1.0000    0     1.008   23.867241   31.709605   16.043775
  49 O     8.0000    0    15.999   33.731611   11.413946   20.409042
  50 H     1.0000    0     1.008   31.898577   11.602918   20.598015
  51 H     1.0000    0     1.008   34.147351   10.752542   21.958618
  52 O     8.0000    0    15.999   27.722282   17.290994   11.848583
  53 H     1.0000    0     1.008   26.134912   17.555556   12.774549
  54 H     1.0000    0     1.008   27.438823   17.517761   10.110035
  55 O     8.0000    0    15.999   24.094008   21.864131   27.193159
  56 H     1.0000    0     1.008   25.114460   22.242077   28.704940
  57 H     1.0000    0     1.008   24.623132   23.054659   25.945940
  58 O     8.0000    0    15.999   27.306543   25.095563   13.058008
  59 H     1.0000    0     1.008   25.681378   25.019974   13.795001
  60 H     1.0000    0     1.008   28.005741   23.432604   12.963521
  61 O     8.0000    0    15.999   14.154049   14.059562   21.788542
  62 H     1.0000    0     1.008   15.004426   12.982419   20.560220
  63 H     1.0000    0     1.008   13.908384   15.571343   20.881474
  64 O     8.0000    0    15.999   14.475302   20.390145   16.497309
  65 H     1.0000    0     1.008   15.004426   18.670494   16.459515
  66 H     1.0000    0     1.008   12.661165   20.220070   16.176056
  67 O     8.0000    0    15.999   22.582227   11.943069   25.076666
  68 H     1.0000    0     1.008   21.920823   13.095802   26.248296
  69 H     1.0000    0     1.008   24.339673   12.302117   24.660926
  70 O     8.0000    0    15.999   25.379022   25.964837   23.659371
  71 H     1.0000    0     1.008   23.848344   25.133358   23.130248
  72 H     1.0000    0     1.008   25.756967   26.569549   22.015309
  73 O     8.0000    0    15.999   11.470638   19.501974   21.694056
  74 H     1.0000    0     1.008    9.902165   19.105131   22.487741
  75 H     1.0000    0     1.008   11.054898   20.257864   20.049994
  76 O     8.0000    0    15.999   17.385480   11.943069   17.763426
  77 H     1.0000    0     1.008   18.746083   11.206076   18.746083
  78 H     1.0000    0     1.008   16.497309   10.487980   17.102022
  79 O     8.0000    0    15.999   32.408803   21.410597   27.986844
  80 H     1.0000    0     1.008   34.204043   21.240522   27.703385
  81 H     1.0000    0     1.008   31.860783   23.073556   27.514413
  82 O     8.0000    0    15.999   20.333453   21.467289   13.587131
  83 H     1.0000    0     1.008   21.127138   21.826337   11.905275
  84 H     1.0000    0     1.008   18.538213   21.448392   13.341467
  85 O     8.0000    0    15.999   20.163378   19.709844   30.235618
  86 H     1.0000    0     1.008   19.426385   18.405933   29.063988
  87 H     1.0000    0     1.008   21.297214   20.711398   29.252961
  88 O     8.0000    0    15.999   14.702069   31.445043   16.024878
  89 H     1.0000    0     1.008   15.817008   31.747399   14.531994
  90 H     1.0000    0     1.008   13.076905   31.218276   15.231193
  91 O     8.0000    0    15.999   28.893913   14.078460   25.190049
  92 H     1.0000    0     1.008   29.366344   15.703624   24.793207
  93 H     1.0000    0     1.008   28.591556   14.116254   27.079775
  94 O     8.0000    0    15.999   22.620022   29.668700   11.017103
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 506 Q     0.6645    0     0.000   11.640713   17.933501    5.499103
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 514 Q     0.6645    0     0.000   14.569788   11.262768   37.284297
 515 Q     0.6645    0     0.000   12.264323    9.996651   37.265399
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 517 Q     0.6645    0     0.000   22.638919   36.963043   16.497309
 518 Q     0.6645    0     0.000   25.341227   36.981940   16.950843
 519 Q    -1.3290    0     0.000   23.905036   37.359886   17.290994
 520 Q     0.6645    0     0.000   19.124028   12.944624    2.135391
 521 Q     0.6645    0     0.000   16.289439   12.547782    1.455089
 522 Q    -1.3290    0     0.000   17.895706   12.453295    1.228322
 523 Q     0.6645    0     0.000   11.489535   35.734721   10.053343
 524 Q     0.6645    0     0.000   10.091138   35.772516   12.869035
 525 Q    -1.3290    0     0.000   10.261213   35.829207   11.187179
 526 Q     0.6645    0     0.000   20.106686    5.102261   25.549097
 527 Q     0.6645    0     0.000   22.317666    3.836144   24.018419
 528 Q    -1.3290    0     0.000   20.919268    4.573137   24.245186
 529 Q     0.6645    0     0.000   33.807201   28.988399   29.536419
 530 Q     0.6645    0     0.000   34.959933   27.325440   27.495515
 531 Q    -1.3290    0     0.000   34.903242   28.100228   28.931707
 532 Q     0.6645    0     0.000   21.901926   20.994857    7.917953
 533 Q     0.6645    0     0.000   22.147590   23.942830    8.201411
 534 Q    -1.3290    0     0.000   22.487741   22.431049    8.522665
 535 Q     0.6645    0     0.000   11.584021   39.419687   15.684727
 536 Q     0.6645    0     0.000   10.072240   37.435475   17.309891
 537 Q    -1.3290    0     0.000   10.374596   38.361441   16.081569
 538 Q     0.6645    0     0.000   32.805646   37.152016   20.257864
 539 Q     0.6645    0     0.000   31.652913   34.752064   21.372803
 540 Q    -1.3290    0     0.000   31.747399   36.377228   21.108241
 541 Q     0.6645    0     0.000    9.429733   30.972611   28.704940
 542 Q     0.6645    0     0.000    9.977754   33.750509   27.835666
 543 Q    -1.3290    0     0.000   10.147829   32.106447   27.892358
 544 Q     0.6645    0     0.000    4.818802   30.084440   16.119364
 545 Q     0.6645    0     0.000    5.272336   27.797871   14.248535
 546 Q    -1.3290    0     0.000    5.102261   28.497070   15.665830
 547 Q     0.6645    0     0.000   12.056453   12.302117   12.094247
 548 Q     0.6645    0     0.000   10.809233   14.683172   11.489535
 549 Q    -1.3290    0     0.000   11.999761   13.738309   11.508432
 550 Q     0.6645    0     0.000    4.497548   28.515967   28.308097
 551 Q     0.6645    0     0.000    3.325918   29.252961   25.870351
 552 Q    -1.3290    0     0.000    3.307021   28.553762   27.268748
 553 Q     0.6645    0     0.000   13.114699   31.671810   28.969502
 554 Q     0.6645    0     0.000   16.176056   31.822988   29.252961
 555 Q    -1.3290    0     0.000   14.607583   31.369454   29.630906
 556 Q     0.6645    0     0.000   18.613802    3.514891   12.925727
 557 Q     0.6645    0     0.000   16.913049    2.740103   15.250090
 558 Q    -1.3290    0     0.000   17.763426    3.760555   14.286330
 559 Q     0.6645    0     0.000   20.465734    9.562014   26.021529
 560 Q     0.6645    0     0.000   19.520871    9.184069   28.478173
 561 Q    -1.3290    0     0.000   19.369693    9.051788   27.004186
 562 Q     0.6645    0     0.000   30.084440   11.206076    8.106925
 563 Q     0.6645    0     0.000   28.478173   12.207631   10.147829
 564 Q    -1.3290    0     0.000   28.780529   11.848583    8.692740
 565 Q     0.6645    0     0.000   21.788542    8.957302   32.427700
 566 Q     0.6645    0     0.000   19.086234    9.713192   32.673365
 567 Q    -1.3290    0     0.000   20.522426    9.864370   32.125344
 568 Q     0.6645    0     0.000    2.040904   18.216960   26.739625
 569 Q     0.6645    0     0.000    0.113384   16.005980   25.908145
 570 Q    -1.3290    0     0.000    0.831479   17.517761   25.889248
 571 Q     0.6645    0     0.000    4.724315   15.325679   11.413946
 572 Q     0.6645    0     0.000    5.933740   13.624925    9.221864
 573 Q    -1.3290    0     0.000    5.366822   14.002871   10.752542
 574 Q     0.6645    0     0.000   24.849899   29.725392   28.213611
 575 Q     0.6645    0     0.000   27.438823   31.010406   28.364789
 576 Q    -1.3290    0     0.000   25.908145   30.840331   27.835666
 577 Q     0.6645    0     0.000   31.898577   33.070207   27.722282
 578 Q     0.6645    0     0.000   31.445043   32.333214   30.613563
 579 Q    -1.3290    0     0.000   31.274968   32.238728   28.950604
 580 Q     0.6645    0     0.000    4.270781    9.543117   16.761871
 581 Q     0.6645    0     0.000    4.686521   11.621816   14.702069
 582 Q    -1.3290    0     0.000    4.081808   10.979309   16.062672
 583 Q     0.6645    0     0.000    3.363713   21.807440   33.108002
 584 Q     0.6645    0     0.000    4.988877   19.936611   31.822988
 585 Q    -1.3290    0     0.000    4.667624   21.353905   32.352111
 586 Q     0.6645    0     0.000   37.605550   17.385480   12.982419
 587 Q     0.6645    0     0.000   36.471714   16.346131   15.363473
 588 Q    -1.3290    0     0.000   36.396125   17.064227   13.946179
 589 Q     0.6645    0     0.000   27.986844   32.881235   14.891042
 590 Q     0.6645    0     0.000   28.194714   29.914365   14.607583
 591 Q    -1.3290    0     0.000   27.457721   31.312762   14.607583
 592 Q     0.6645    0     0.000    9.184069   27.249851    3.609377
 593 Q     0.6645    0     0.000    8.730535   25.284536    5.631384
 594 Q    -1.3290    0     0.000    9.032891   25.775864    4.195192
 595 Q     0.6645    0     0.000   24.585337    8.220309    9.184069
 596 Q     0.6645    0     0.000   23.054659   10.487980   10.223418
 597 Q    -1.3290    0     0.000   23.338118    9.221864    9.316350
 598 Q     0.6645    0     0.000   12.415501   10.847028   28.686043
 599 Q     0.6645    0     0.000    9.580911   11.281665   29.101782
 600 Q    -1.3290    0     0.000   11.092692   11.111590   29.574214
 601 Q     0.6645    0     0.000   14.172946   19.728741    8.220309
 602 Q     0.6645    0     0.000   14.853247   17.045330    8.201411
 603 Q    -1.3290    0     0.000   13.832795   18.216960    8.106925
 604 Q     0.6645    0     0.000   10.015549   24.339673   34.222940
 605 Q     0.6645    0     0.000    7.332137   23.300323   34.033968
 606 Q    -1.3290    0     0.000    8.522665   24.188495   34.676475
 607 Q     0.6645    0     0.000   -0.321253   23.659371   23.092453
 608 Q     0.6645    0     0.000    0.680301   24.112905   20.238967
 609 Q    -1.3290    0     0.000    0.774788   23.640474   21.807440
 610 Q     0.6645    0     0.000   24.547542   11.432843   13.946179
 611 Q     0.6645    0     0.000   23.281426    9.051788   14.588686
 612 Q    -1.3290    0     0.000   23.281426   10.563569   14.172946
 613 Q     0.6645    0     0.000   16.062672   38.342543    9.939959
 614 Q     0.6645    0     0.000   16.346131   36.868557    7.369932
 615 Q    -1.3290    0     0.000   16.629590   37.246502    8.957302

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.127164584256     0.00000000     0.00000000
 H      1   2   0     1.068924693325   105.56005445     0.00000000
 C      1   2   3     1.481654480640   123.86807517   233.22902242
 H      4   1   2     1.106119342567   107.27569837   307.50440587
 H      4   1   2     1.067520491607   105.81262259    62.32205642
 C      4   1   2     1.554027026792   119.40796451   186.96114330
 H      7   4   1     1.093343495888   103.70318553   313.06172805
 H      7   4   1     1.149869557819   106.77725543   203.42112252
 C      7   4   1     1.591257364476   123.93563075    72.52555582
 H     10   7   4     1.101498978665   113.58861683    61.22555613
 H     10   7   4     1.060942976790   105.79038584   296.21553900
 O     10   7   4     1.352701001700   109.77929739   180.88632764
 H     13  10   7     0.962392851179   106.22296621    60.69387280
 O      1   2   3     1.395313584826   100.02941640   112.48384652
 H     15   1   2     0.941328847959   110.54287476   280.15751547
 O     13  10   7     2.927609946697   124.45136491   233.75613633
 H     17  13  10     0.976985158536    98.28193984     7.73768740
 H     17  13  10     0.970257697728     7.99886724   217.08056692
 O      6   4   1     2.778866675463   121.69522974   253.74962615
 H     20   6   4     0.924824307639    38.29088347   221.78575718
 H     20   6   4     0.948472456110   137.24878144   273.90574337
 O     11  10   7     2.679309612568   141.67568019   216.59677834
 H     23  11  10     0.976678043165   168.76781917    74.50238366
 H     23  11  10     0.973909646733    61.22482019    94.49738611
 O      2   1   3     2.692749524185   130.81885876    32.96461938
 H     26   2   1     0.918585869693   122.46369268   342.54742930
 H     26   2   1     0.955719624158    54.20813877   251.54574110
 O     28  26   2     1.718429515575   170.60346579   163.81835527
 H     29  28  26     0.941594392507   116.71876091   329.84600651
 H     29  28  26     0.967315873952   123.22905734   111.85129653
 O     16  15   1     2.416609194719   151.16637870   255.16603735
 H     32  16  15     0.977803661274    71.03352837    57.32559542
 H     32  16  15     0.999899994999    79.59519290   173.52383453
 O     26   2   1     2.893337173577    68.24307153   121.26559698
 H     35  26   2     0.962340895941    92.45153969   282.27982259
 H     35  26   2     1.017546067753     9.78205587   137.12058553
 O     31  29  28     1.894333655933   170.67426688    35.75774129
 H     38  31  29     0.944775105515   119.71725239    97.16905602
 H     38  31  29     0.967522609555   123.49265329   324.47214227
 O     17  13  10     2.747471564912   130.69276694   121.13572434
 H     41  17  13     0.955981171363   105.05881018    89.02697993
 H     41  17  13     0.983107318659    20.42155191   353.65113820
 O     23  11  10     2.788655590065    81.93847675   341.27575581
 H     44  23  11     0.950052630121   129.18383807   323.19909259
 H     44  23  11     0.952260468569    31.49209269   284.88108473
 O     34  32  16     2.498279407913   130.92240110   108.36190073
 H     47  34  32     0.978161540851   123.53431170   284.89325358
 H     47  34  32     0.951630180270    81.86552823    21.41467748
 O     17  13  10     3.126435670216   142.34141028   269.77190230
 H     50  17  13     0.980255068847     8.26158400   151.85407473
 H     50  17  13     0.918313671901   108.57794117   135.11941487
 O     14  13  10     3.618024322749   119.32244736   124.16214649
 H     53  14  13     0.982496819333    25.32789109   201.45179940
 H     53  14  13     0.939840411985   132.95293317   175.83924203
 O     25  23  11     1.910968340920   153.64722073   138.33185148
 H     56  25  23     0.985697722428    98.06292400    21.83362145
 H     56  25  23     0.954410813015    72.11888274   125.55597152
 O     32  16  15     3.057809673606   122.51110543   316.47180172
 H     59  32  16     0.945145491446    14.12462769    61.21628615
 H     59  32  16     0.955928867647   123.59081405    54.10983818
 O     21  20   6     2.838820177468   155.08122548   173.42456923
 H     62  21  20     0.974628134213   144.88013442   231.88056779
 H     62  21  20     0.941966029111    74.68035280   141.41931668
 O      3   1   2     2.593029116690   143.61161258   254.44477929
 H     65   3   1     0.952312973764   106.55468629   307.82449445
 H     65   3   1     0.979081201944   141.70439482    82.87675343
 O     18  17  13     3.326649966558   111.51589568    64.31393230
 H     68  18  17     0.937549998667   122.05708552   223.49736983
 H     68  18  17     0.974371592361    14.95523022   171.29083006
 O     58  56  25     1.998924710938   170.34994638   189.76248171
 H     71  58  56     0.963379468330    69.86810471   272.85823217
 H     71  58  56     0.948314293892   149.03793539   211.33852473
 O     64  62  21     2.485035211018   133.97382767   313.94150605
 H     74  64  62     0.953624664111   110.10253323   321.64700047
 H     74  64  62     0.982496819333   107.68500805   205.86344447
 O     63  62  21     2.020024752324   159.36787309   318.80288563
 H     77  63  62     0.970000000000   100.35203365    98.65493826
 H     77  63  62     0.967625960793   100.29428319   204.64418506
 O     24  23  25     1.926084110313   169.42276548   162.78394595
 H     80  24  23     0.965971014058   131.19512870    41.68603173
 H     80  24  23     0.959687449121    84.45219793   153.51569330
 O     33  32  16     1.999399909973   148.16899767   216.90861302
 H     83  33  32     1.002297361066    98.67901179   336.43046218
 H     83  33  32     0.958905626222   105.56330657   225.69110481
 O     56  25  23     2.866722867666   131.15631792   282.98488012
 H     86  56  25     1.006280279048   101.99658051   311.88646903
 H     86  56  25     0.954620343383    10.66041398   194.08231983
 O     30  29  28     1.870026737777   162.62910336    70.37424566
 H     89  30  29     0.998899394334   114.63375816   151.69789053
 H     89  30  29     0.964572444143   127.75389703   281.22246838
 O     18  17  13     1.785189065617   166.79682078   260.51426889
 H     92  18  17     0.919891297926   100.11120927    42.53520198
 H     92  18  17     1.012916580968   149.62265732   186.25103028
 O     34  32  16     2.898999827527    82.41341837   176.53635996
 H     95  34  32     0.962600644089    35.66069087   311.01871224
 H     95  34  32     0.975141015443   106.84290433   210.82175654
 O     26   2   1     2.882793783815   137.06999570   215.14073489
 H     98  26   2     0.975397354928   103.99259161   284.75504928
 H     98  26   2     1.002447006081     6.61659052   286.83260852
 O     14  13  10     1.905885620912   165.55164589   189.29948613
 H    101  14  13     0.981733161302    95.87746134    48.82322865
 H    101  14  13     0.921357693841    89.86296004   163.52282569
 O     27  26   2     2.217678966848   156.57988404   150.29079935
 H    104  27  26     0.970875893202    96.41331518   339.34258987
 H    104  27  26     0.957757798193   126.97788940    91.72359583
 Q     82  80  24     2.717167642969   107.45093499    97.07473770
 Q    107  82  80     1.469727865967    67.47119218   173.53225790
 Q    108 107  82     0.816945530620    25.94234247   210.58293044
 Q    102 101  14     5.921646730429   121.39910522   191.61195132
 Q    110 102 101     1.576610287928   111.77463378   125.76453967
 Q    110 102 101     0.862902080192   115.47979980   151.86637193
 Q     86  56  25     2.397352706633    83.84218405    48.75841093
 Q    113  86  56     1.547934107125   158.62557211   137.91000190
 Q    113  86  56     0.846522297403   170.11755301    35.20520551
 Q     80  24  23     1.928859766805    93.80127938   279.04954416
 Q    116  80  24     1.453444185375   166.23729798   199.41642547
 Q    117 116  80     0.801124210095    28.11452899   262.53828195
 Q     79  77  63     4.755165612258   147.43444803   306.68442330
 Q    119  79  77     1.513043290855   104.13814840    63.87543875
 Q    119  79  77     0.810987052918   100.11689754    90.51376027
 Q     90  89  30     2.406948275306   160.45776958   178.56749806
 Q    122  90  89     1.616353921640    71.54763086   197.04756217
 Q    122  90  89     0.858020978765    54.17131911   186.60260194
 Q     78  77  63     2.476206776503   153.03538827    70.91528274
 Q    125  78  77     1.601811474550    64.25947486   203.78294061
 Q    125  78  77     0.880056816348    41.47326095   189.84269280
 Q     98  26   2     3.410601120037   130.09495693   180.41566605
 Q    128  98  26     1.533427533338    16.67806917    11.51178260
 Q    129 128  98     0.837018518314    24.48297359   165.24890792
 Q    120 119  79     4.724034292848   117.33541285   287.61038076
 Q    131 120 119     1.491442255000    71.66635993     1.20823284
 Q    131 120 119     0.824742384021    96.79681526   354.05563309
 Q    106 104  27     4.448527846378   119.51350738   192.39658823
 Q    134 106 104     1.594992162990    30.07047088   192.75963235
 Q    134 106 104     0.859651092013     9.01911539   221.45296007
 Q    111 110 102     6.236481379753   111.91254481   308.46438498
 Q    137 111 110     1.587734234688   145.71312444    70.22871516
 Q    138 137 111     0.850999412456    22.83121545   349.88951819
 Q     59  32  16     7.028157653326   114.99031870   289.56485373
 Q    140  59  32     1.410283659410    90.59310254   110.85845375
 Q    140  59  32     0.783198569968    61.08454632   116.89151533
 Q     55  53  14     2.224994382015   128.16938380    65.85403799
 Q    143  55  53     1.496295425376    88.85202810   132.35461732
 Q    144 143  55     0.830000000000    26.65894550    52.58278767
 Q     85  83  33     6.098876945799   126.08949932    95.50101466
 Q    146  85  83     1.535480380858    71.51396591     3.17552273
 Q    147 146  85     0.836002392341    26.10677768    46.28872900
 Q    147 146  85     1.983759057950   138.12281446   219.31733236
 Q    149 147 146     1.648696454779    85.18203542   127.61192145
 Q    149 147 146     0.889381807774    76.43894628   106.94775831
 Q     48  47  34     3.988508493159   112.30615269   122.99258255
 Q    152  48  47     1.528234275234    94.07734728    18.79456179
 Q    152  48  47     0.836241591886    70.42827322     8.93258173
 Q     81  80  24     3.033562262424    90.94834682   163.87253200
 Q    155  81  80     1.493552811252    66.95354263   113.76142299
 Q    156 155  81     0.833606621855    27.84286523   201.28963646
 Q     88  86  87     2.248866381091    78.01494207   169.41427529
 Q    158  88  86     1.610403676101   151.37066746   168.96023416
 Q    159 158  88     0.874414089548    23.14719652   257.95795214
 Q    159 158  88     3.257759966603   142.10215765     8.96562905
 Q    161 159 158     1.666313295872    75.15932201   302.59551988
 Q    162 161 159     0.895600357302    22.41480539   282.69002862
 Q    146  85  83     4.391423459426    93.29287936   239.31018685
 Q    164 146  85     1.550516043129   154.81497395    33.16425659
 Q    165 164 146     0.839880943944    24.20079400   267.05758047
 Q    112 110 102     2.132346125750    81.73827212    43.45342217
 Q    167 112 110     1.574198208613   167.78977999   313.67081386
 Q    168 167 112     0.839761871009    22.58186377    57.27258031
 Q     75  74  64     4.564131899935   119.79448382   293.39541952
 Q    170  75  74     1.504725888659    68.86310283   258.74922958
 Q    170  75  74     0.822070556583    66.97574782   231.36146709
 Q     36  35  26     3.877847340987    88.20336433   265.70731041
 Q    173  36  35     1.522366578719    18.54380003    19.43974676
 Q    174 173  36     0.841902607194    26.48230167   135.86864036
 Q    159 158  88     2.330750951947   140.41238605   137.60068279
 Q    176 159 158     1.550258043037   119.04813193   292.77340159
 Q    176 159 158     0.841427358719   108.07278681   268.94992281
 Q    138 137 111     3.559297683533   137.66811594    31.52393980
 Q    179 138 137     1.499366532906   139.80758506   140.72183029
 Q    179 138 137     0.824681756801   123.25236997   115.21492840
 Q    133 131 120     3.551492643946    95.20650436   176.00016860
 Q    182 133 131     1.543340532741    23.84510081   231.20801831
 Q    182 133 131     0.838272032219    48.24761636   235.43966131
 Q     41  17  13     1.910340283824   132.01024445   269.02804623
 Q    185  41  17     1.488018817085   131.53018844   349.87124348
 Q    186 185  41     0.831504660239    27.15641161   189.70732821
 Q    173  36  35     5.137100349419    99.50992863   251.72443085
 Q    188 173  36     1.458595214581   104.37299493   329.94886576
 Q    188 173  36     0.810740402348   113.00092035   304.08027808
 Q    171 170  75     2.228205556047   113.24604898   139.18032840
 Q    191 171 170     1.620555460328    81.30790291   199.01483236
 Q    192 191 171     0.877781293945    22.80458623     3.49597606
 Q    173  36  35     2.684864987295    84.27327189   164.05366728
 Q    194 173  36     1.617498068005    54.14195670    72.38249413
 Q    194 173  36     0.866544863236    67.58352572    92.66907893
 Q    160 159 158     1.974056736773    98.63963563   110.22959996
 Q    197 160 159     1.526106156203   121.36649182   166.08931816
 Q    197 160 159     0.826680107418   138.91868457   189.37598548
 Q    135 134 106     3.112474899497   107.99422797   115.42255530
 Q    200 135 134     1.590911688310   114.00726125   178.52486140
 Q    200 135 134     0.848822714116   102.39516558   199.78064274
 Q    113  86  56     3.830744053053    78.10513868   175.78653802
 Q    203 113  86     1.600499921899   134.88716323   201.57569307
 Q    203 113  86     0.857729561109   150.56860804   173.43378556
 Q    170  75  74     3.923378646014    93.44940009   125.81979203
 Q    206 170  75     1.459246380842    40.85862484    55.57949100
 Q    207 206 170     0.808084154033    26.27051901   270.85544259
 Q     98  26   2     2.056234422433   123.78309597    47.76323866
 Q    209  98  26     1.522694979305   158.05236837   318.95544989
 Q    209  98  26     0.811788149704   172.70088502   206.70188426
 Q    138 137 111     3.311631018094    89.25027203   246.55471349
 Q    212 138 137     1.578290214124    60.39487216    92.92583056
 Q    213 212 138     0.847761758987    22.38376999   250.01753313
 Q    175 174 173     1.958596436227    92.59995884   102.45501209
 Q    215 175 174     1.481350734971   152.31474636   228.71814215
 Q    216 215 175     0.830722577038    26.96562909   228.70232881
 Q    131 120 119     1.991331213033    40.93721415   138.71734474
 Q    218 131 120     1.607264757282    78.68073141    67.80641026
 Q    218 131 120     0.853287759200    77.38494590    92.42711223
 Q    152  48  47     2.813698633472    75.78395042   248.64221668
 Q    221 152  48     1.536131504787   104.36865836   305.18816713
 Q    222 221 152     0.845281018360    24.73841747   249.58908068
 Q     40  38  31     4.142185413523   116.92880209   236.04937004
 Q    224  40  38     1.552449677123    53.14035530   321.35466617
 Q    225 224  40     0.840297566342    22.79871114   274.23431972
 Q    156 155  81     2.189680341968   130.78961277    34.13896178
 Q    227 156 155     1.533134045020   128.04071183     9.63803816
 Q    227 156 155     0.831504660239   103.22698617     7.02794943
 Q    104  27  26     1.662468044806    97.68144841   217.75557041
 Q    230 104  27     1.467787450553   135.33816312   123.14311167
 Q    231 230 104     0.806225774830    27.96408816   184.82722881
 Q    159 158  88     2.231905015900   106.64590626   254.20989595
 Q    233 159 158     1.489462990477    84.34975395   151.72852411
 Q    234 233 159     0.809814793641    26.92901726   132.64513915
 Q    144 143  55     3.821347929723   122.02709748   286.28109693
 Q    236 144 143     1.571018777736   107.11453477   175.79156696
 Q    237 236 144     0.854458893101    23.70625163    68.54562651
 Q     71  58  56     1.985346317397    79.77023510   110.98707105
 Q    239  71  58     1.451895313031   144.36671627   169.62043480
 Q    239  71  58     0.786129760281   157.69887260   223.33954568
 Q     92  18  17     2.230470802320   122.33932202   316.96486733
 Q    242  92  18     1.541946821392   104.89399363   133.30329352
 Q    242  92  18     0.838450952650   120.85023215   114.33657054
 Q     55  53  14     3.141735189350   126.69454228   274.71314498
 Q    245  55  53     1.556952150838    56.47635736   182.36569684
 Q    245  55  53     0.848351342310    78.40289743   168.22224841
 Q    169 168 167     3.451463457723    96.40233972   109.18961190
 Q    248 169 168     1.476008130059    12.97594397   263.46329595
 Q    248 169 168     0.808084154033    39.38091028   263.06138371
 Q     97  95  34     3.104851043126   136.95296277   199.51772076
 Q    251  97  95     1.519111582472    48.12462588   329.70247028
 Q    252 251  97     0.831203946093    25.15920193   339.87239737
 Q    236 144 143     2.380609165739    83.45768573   345.11333395
 Q    254 236 144     1.501499250749    67.12291277   134.41408863
 Q    255 254 236     0.830963296422    26.03319100   318.31689932
 Q    202 200 135     3.412345234586   105.29790831   112.52344590
 Q    257 202 200     1.535317556729     5.80145106   156.90038835
 Q    257 202 200     0.834925146345    29.81657196   167.56895955
 Q    180 179 138     3.712276929325   110.45630423    75.41536651
 Q    260 180 179     1.543308135143    84.03783988    56.65803101
 Q    261 260 180     0.842436941260    23.88454290   358.79816158
 Q    105 104  27     2.156246739128   161.58937535   165.84361989
 Q    263 105 104     1.596402204960    74.61048131   191.92554880
 Q    264 263 105     0.862902080192    22.80024089   328.38267170
 Q    208 207 206     2.443296952890   111.47142699   132.36393997
 Q    266 208 207     1.441457595630   142.88064061    58.77899553
 Q    267 266 208     0.796178371975    27.01871010   189.12717128
 Q    186 185  41     4.106787065335   130.67084518   290.58830045
 Q    269 186 185     1.553479964467    38.22059951   311.11825454
 Q    269 186 185     0.846935652810    27.16589336   351.19837171
 Q    148 147 146     3.017515534343    86.45230687   183.07372374
 Q    272 148 147     1.535512943612   159.40807697   214.16415905
 Q    273 272 148     0.841605608346    24.74894817   156.90172140
 Q    117 116 118     3.025028925482   135.24112239   328.27615405
 Q    275 117 116     1.580316424011    98.49026519   193.29659364
 Q    276 275 117     0.848881617188    22.96266422   297.10942811
 Q    176 159 158     2.493511580081    73.02466350    57.92408259
 Q    278 176 159     1.573531061022    56.26133283    87.81701373
 Q    278 176 159     0.844097150807    42.24943166   109.57210995
 Q     85  83  33     2.042400548374   168.59540126    55.44497656
 Q    281  85  83     1.480844353739    91.80376929    30.69943782
 Q    281  85  83     0.824439203338    78.30557235    54.34749737
 Q    211 209 210     3.220776303937   103.26655677   258.39892144
 Q    284 211 209     1.502198389029    17.75093970   188.57686695
 Q    285 284 211     0.833186653758    25.81571597   196.61076577
 Q     59  32  16     1.907196895971   126.81947616   218.35587410
 Q    287  59  32     1.592764891627   157.86838294   308.40354692
 Q    287  59  32     0.872295821382   176.26165435   181.15411377
 Q    118 117 116     2.058858907259    94.91440558   128.57816420
 Q    290 118 117     1.541103500742   162.98312280    88.46618519
 Q    291 290 118     0.842674314311    24.41684977   164.46036681
 Q    273 272 148     2.156594537691   174.94518061   115.71758146
 Q    293 273 274     1.517530889307    84.73342516   330.07804739
 Q    293 273 274     0.836361166004    79.09902702   305.41930442
 Q    186 185  41     2.436657546723   149.52216434   116.19918610
 Q    296 186 185     1.610776210403    69.63136318   179.76889979
 Q    297 296 186     0.871607709925    23.06847848    63.67184734
 Q    195 194 173     2.482539022855   160.98546356   209.24115626
 Q    299 195 194     1.557369577204    90.43718081   134.95117683
 Q    299 195 194     0.853756405540    65.37027422   131.83879094
 Q     42  41  17     2.680914023239   111.40374760   147.67727510
 Q    302  42  41     1.534046935397    92.28538890   112.95836866
 Q    302  42  41     0.842140130857   110.37365851   131.62227694
 Q    261 260 180     4.024537240479   115.68464069   178.27491154
 Q    305 261 260     1.496662954710    88.57682297   259.14017752
 Q    305 261 260     0.834625664595    81.89801365   232.68350326
 Q    289 287 288     2.259314055195   125.86351175   109.19861289
 Q    308 289 287     1.507912464303   140.79420099   230.73351969
 Q    308 289 287     0.823771813065   164.77074869   242.97639533
 Q    223 222 221     2.044382547372   102.19709355   224.98711203
 Q    311 223 222     1.553415591527   145.27956127   138.05069127
 Q    312 311 223     0.827707677867    24.36042325   185.49312194
 Q     86  56  25     1.787120589104   137.36601643    70.91263864
 Q    314  86  56     1.543340532741   142.33732030    28.28340989
 Q    314  86  56     0.830120473184   165.76905030    51.96681117
 Q     91  89  30     2.630931394012   117.64287481   288.01483128
 Q    317  91  89     1.543567296881   160.63631707   194.22883750
 Q    317  91  89     0.824014562978   160.72477042   275.30587648
 Q    299 195 194     2.311774210428   109.37358467   327.90338399
 Q    320 299 195     1.647786393924    81.63763673   183.95241718
 Q    320 299 195     0.875728268357    66.85017710   197.84852304
 Q     35  26   2     2.698036322958   111.34917709    94.64536913
 Q    323  35  26     1.354621718414    37.51190980   229.16363644
 Q    324 323  35     0.767202711153    30.36556722   195.08647973
 Q    231 230 104     2.121084628203   104.04219061   150.34988059
 Q    326 231 230     1.473974219585   144.86868371   104.37670949
 Q    326 231 230     0.821522975942   146.74729257   155.55414279
 Q    274 273 272     2.243078242059   108.64716706   238.36379724
 Q    329 274 273     1.542595215862   101.12772342   268.41968531
 Q    329 274 273     0.830602191184   126.25486687   259.95931121
 Q     19  17  18     2.734465212798    82.52404059   160.17997972
 Q    332  19  17     1.551193089206   105.49943059   189.16674338
 Q    332  19  17     0.824803006784   110.44695908   164.94970118
 Q     45  44  23     2.297933854575   128.91879825   180.80087386
 Q    335  45  44     1.543826415113    82.98934219   200.51995350
 Q    335  45  44     0.830120473184    65.51165285   219.35687340
 Q    265 264 263     1.904232128707   109.10836623   242.73212739
 Q    338 265 264     1.550290295396   158.71296568   128.75369189
 Q    338 265 264     0.847702778101   169.52094801    14.02463830
 Q    117 116 118     2.282060472468   132.14185332   137.44540290
 Q    341 117 116     1.580411338861    57.24575773   169.27101071
 Q    341 117 116     0.863133825082    48.28519073   140.99857266
 Q    278 176 159     2.394869516278   153.67641402   280.69935454
 Q    344 278 176     1.562817967647    73.46482444    71.51855364
 Q    345 344 278     0.845754101379    23.16432829   328.60484271
 Q    177 176 159     2.219662136452   160.16969831   119.33250633
 Q    347 177 176     1.566716311270    87.32501287   282.64472357
 Q    348 347 177     0.840000000000    23.72708088    66.36414383
 Q    325 324 323     2.029408780901    87.73991918   103.02492370
 Q    350 325 324     1.446547614149   140.24267236    94.84868896
 Q    350 325 324     0.794480962642   163.86290212    59.73749487
 Q     60  59  61     2.048340791958    95.93557655    87.63920543
 Q    353  60  59     1.501732333007   134.46244163   295.88081217
 Q    354 353  60     0.830301150186    26.13566515   163.38447149
 Q    137 111 110     3.150333315699    51.39350446   110.69213173
 Q    356 137 111     1.418520355864    43.40794053   251.18370500
 Q    356 137 111     0.787972080724    66.20127728   269.33342540
 Q    320 299 195     2.401187206363   142.30702314   303.99445138
 Q    359 320 299     1.608291018442   102.67256834   317.62254762
 Q    360 359 320     0.863075894693    24.05794522   239.38639965
 Q    275 117 116     2.249088704342   114.62787580    12.55825962
 Q    362 275 117     1.642863354026    72.93670989   287.82626569
 Q    363 362 275     0.878236870098    22.57198947   323.49331782
 Q    166 165 164     2.052315765178    87.14017460   134.92120693
 Q    365 166 165     1.519243232666   144.62089640    85.24272321
 Q    365 166 165     0.836361166004   169.92338800    73.19258760
 Q    124 122  90     2.089617189822    83.56644625   288.63455028
 Q    368 124 122     1.509536352659    91.65860801   174.05580157
 Q    368 124 122     0.832526275862   117.47823803   173.05811432
 Q    127 125  78     2.099452309532    81.91673773   279.39619797
 Q    371 127 125     1.466799236433   128.81167998    54.17178340
 Q    372 371 127     0.802683000941    24.99584985   198.36914205
 Q    358 356 137     2.001349544682   104.47181277   227.75940094
 Q    374 358 356     1.497664849023   115.24416311    48.68287191
 Q    374 358 356     0.820365772080   140.67131560    63.84516431
 Q    284 211 209     2.411596981255   138.26897349    18.04269927
 Q    377 284 211     1.456331006331    74.94415784   248.20613733
 Q    378 377 284     0.818168686763    29.24018732    64.32657711
 Q    222 221 152     2.195039862964   151.54073195    71.01401903
 Q    380 222 221     1.576261399642    76.73168369   286.33861061
 Q    381 380 222     0.841486779456    24.71530404    64.28083791
 Q     50  17  13     2.044920536353    84.43041721   287.25650465
 Q    383  50  17     1.606517973756   113.61851447   292.69949589
 Q    383  50  17     0.852877482409   136.19535045   285.76253972
 Q    132 131 120     2.987072145095    95.27784696    98.00998313
 Q    386 132 131     1.573372174662   124.20197401   304.01666890
 Q    387 386 132     0.866544863236    24.97590925   117.76766391
 Q    271 269 186     2.032756748851   128.99799164   117.72958276
 Q    389 271 269     1.594804063200   126.88074055    59.93761872
 Q    390 389 271     0.861800440937    24.07976634   211.82566485
 Q    210 209  98     2.519087136246   139.18439729   335.22677440
 Q    392 210 209     1.526368238663    72.20180193   122.64039435
 Q    393 392 210     0.819023809178    23.89299213    32.56023394
 Q    213 212 138     2.686056589128   125.27257778    90.35871667
 Q    395 213 212     1.526466507985    71.84306459   240.98796673
 Q    395 213 212     0.849293824303    51.41047998   260.54562124
 Q    119  79  77     3.094527427573    96.68506801   219.36938465
 Q    398 119  79     1.608166658030    55.63023510   121.52748585
 Q    399 398 119     0.842970936628    22.58224538   351.91984025
 Q     42  41  17     2.264729564429    78.19302183   102.48003351
 Q    401  42  41     1.631533021425   126.81973854   178.93210048
 Q    402 401  42     0.874128137060    22.36400330   233.97085655
 Q    151 149 147     2.089282173379   116.44105681   300.47347886
 Q    404 151 149     1.557080601639   140.56277799   139.60175525
 Q    405 404 151     0.845517592957    25.46851948   175.79091177
 Q    307 305 261     2.152347555577    97.96743287   329.53722879
 Q    407 307 305     1.475669339656   150.85424125   172.44559914
 Q    408 407 307     0.824621125124    26.60712631   199.03414598
 Q    276 275 117     2.972187746425   155.19918008   115.63210852
 Q    410 276 275     1.531306631606    55.27977679   312.42728895
 Q    411 410 276     0.828613299435    22.95288961     5.11433605
 Q    296 186 185     2.809288166066   109.92144540    58.09787473
 Q    413 296 186     1.569044295105    58.89584057   179.90149246
 Q    414 413 296     0.841011296000    24.61182536    13.22840863
 Q    214 213 212     2.548764406531   118.72900972   208.85821214
 Q    416 214 213     1.487682761882   142.51986684   299.60706615
 Q    417 416 214     0.802309167341    26.69055181   138.84984496
 Q    233 159 158     2.532153233910   131.99578898   331.95539350
 Q    419 233 159     1.433666627916    59.34781033    89.46765328
 Q    420 419 233     0.804611707596    29.25644063   250.66715922
 Q    268 267 266     3.524116910660   119.07260686   168.01846209
 Q    422 268 267     1.509867543859    21.87891788   342.71327326
 Q    422 268 267     0.824681756801    46.37070002   352.43356201
 Q     77  63  62     1.732224003990   101.53316423   310.33804667
 Q    425  77  63     1.533297101021   144.21117948   294.83614675
 Q    426 425  77     0.850235261560    26.17238982   147.08451417
 Q    303 302  42     2.554760262725   138.61377647     7.64665185
 Q    428 303 302     1.514727698301    71.02305833   196.83042188
 Q    428 303 302     0.822739326883    61.01938961   172.32293162
 Q    255 254 236     2.228497251513   140.23094760   215.51897409
 Q    431 255 254     1.593486742963    91.93653795   291.06262111
 Q    431 255 254     0.872811548961    71.32521634   275.90914262
 Q    225 224  40     2.416691953891   163.58123546   100.09792630
 Q    434 225 224     1.563617600310    58.86930558   277.06228341
 Q    434 225 224     0.834146270147    51.69988393   303.01971642
 Q    132 131 120     2.564234778643   150.04693863   357.66775791
 Q    437 132 131     1.531437233451    78.52993808   309.97792458
 Q    438 437 132     0.822739326883    23.37097249    47.11896458
 Q    244 242  92     1.866252930339   103.09416348   198.28915960
 Q    440 244 242     1.524565511875   143.89272417    27.36956458
 Q    441 440 244     0.833966426183    25.69606865   181.32104858
 Q    121 119  79     2.104946555141   110.21955763    75.95183801
 Q    443 121 119     1.605054516208   150.21391110    24.22439908
 Q    443 121 119     0.863307592924   173.24457535    36.03053876
 Q    245  55  53     2.561971896801   144.97412849    20.98326344
 Q    446 245  55     1.512249979335    86.31067330   157.68615190
 Q    446 245  55     0.830120473184    82.07850009   183.22419892
 Q    424 422 268     1.870989043260   105.87641025   124.21251339
 Q    449 424 422     1.643715303816   164.69476531    23.01184418
 Q    450 449 424     0.882326470191    23.02043822   126.67286545
 Q    360 359 320     2.805886669130    85.96676505    78.04329933
 Q    452 360 359     1.598405455446    64.61061032   225.34349180
 Q    452 360 359     0.865852181380    51.46047631   202.68361539
 Q    196 194 173     1.967765229899    97.39265767   175.17748735
 Q    455 196 194     1.561793840428   150.84197962   339.89752666
 Q    456 455 196     0.845281018360    23.11179620   206.71044405
 Q    141 140  59     2.430843475010   142.51490678   215.64349618
 Q    458 141 140     1.544312144613    82.86920095   291.21335325
 Q    458 141 140     0.841486779456    59.85633330   300.62138243
 Q    221 152  48     2.198795124608   106.73938739   120.16882981
 Q    461 221 152     1.508973160795    67.26642357   232.69784242
 Q    461 221 152     0.829698740508    69.34892344   260.11480092
 Q    203 113  86     2.141097849235    51.81230447   174.52361285
 Q    464 203 113     1.527776161615   146.95209285   245.47013643
 Q    464 203 113     0.849058301885   165.91984255   195.35628382
 Q    426 425  77     2.163376989801    88.43315682   220.39090374
 Q    467 426 425     1.540324641107    89.34833149   106.92773568
 Q    467 426 425     0.825893455598   110.39314843   117.11353442
 Q    297 296 186     2.510219113942   101.21491639    93.17224063
 Q    470 297 296     1.590565937017   149.24086970   133.63984765
 Q    470 297 296     0.848822714116   133.87564423   165.31670269
 Q    397 395 213     2.147626596967    84.11863483   105.69066965
 Q    473 397 395     1.528332424573   133.53905729    67.51344982
 Q    474 473 397     0.839761871009    24.99866933   203.73656612
 Q     69  68  18     2.336193485138   140.13996359   219.60354317
 Q    476  69  68     1.585086748415    68.55452593   260.18812210
 Q    477 476  69     0.856504524215    22.55400253   293.07971333
 Q    150 149 147     2.235195740869   129.85858646   134.56643324
 Q    479 150 149     1.559038165024    82.61527249   165.45678611
 Q    480 479 150     0.843445315358    23.56552814     2.22903990
 Q    307 305 261     2.121838825170   103.49940114   240.02226679
 Q    482 307 305     1.481451990447   146.20266936   116.03494523
 Q    482 307 305     0.838391316749   168.19405051    60.00758853
 Q     40  38  31     2.443337880851   158.87390467   138.13231442
 Q    485  40  38     1.587041272305    69.56768219   100.02920980
 Q    486 485  40     0.856562899033    23.93508066    66.78045514
 Q    485  40  38     3.351089375114   101.77725587    28.45350175
 Q    488 485  40     1.633738045098   140.05959678   131.69190004
 Q    488 485  40     0.867755725997   121.07374358   142.15492655
 Q    479 150 149     2.401103912787   147.63478392   322.94861217
 Q    491 479 150     1.532318504750    63.35854731    31.80221599
 Q    491 479 150     0.837197706638    39.45600881    41.22446820
 Q    180 179 138     2.443276488652   166.59763486   130.74941701
 Q    494 180 181     1.657860066471    51.05697948   176.27629901
 Q    494 180 181     0.886002257333    49.70476104   205.23646515
 Q    120 119  79     2.166841018626    91.20593913   320.23853217
 Q    497 120 119     1.523975065413    97.77265386   124.56030002
 Q    497 120 119     0.823346828499   112.57194539   142.11043020
 Q    418 417 416     2.279714894455   117.67477981   191.16728391
 Q    500 418 417     1.651726369590   147.63160801   155.17636717
 Q    501 500 418     0.882496458916    20.73812398   202.73524674
 Q    178 176 159     2.059344555921   108.82031589   353.39245734
 Q    503 178 176     1.433422477848   123.16619161    80.50394440
 Q    504 503 178     0.797370679170    30.28354189   173.52618456
 Q    248 169 168     3.683218701082   105.59184950   130.85530920
 Q    506 248 169     1.759659057886    89.77722409   294.33387820
 Q    507 506 248     0.916515138991    19.69584122   256.74581846
 Q    167 112 110     2.627279962242    79.84028075   240.50360128
 Q    509 167 112     1.617745344608   140.19973978   304.05740812
 Q    509 167 112     0.867236991831   124.44990983   283.05566857
 Q    434 225 224     2.710682570867    81.87550793   148.09792892
 Q    512 434 225     1.648878406675    87.09652793   163.39496864
 Q    513 512 434     0.872525071273    22.30922223   332.48375589
 Q    205 203 113     2.102712533848   136.74722753   249.10485129
 Q    515 205 203     1.391905169184   161.51040868   286.61014932
 Q    515 205 203     0.796492310070   151.66981479   208.83013032
 Q    370 368 124     2.168155898454   128.81021662   119.50394700
 Q    518 370 368     1.450034482349   153.27684800   269.48341874
 Q    519 518 370     0.806225774830    27.00386314   208.68803852
 Q    295 293 273     2.126711075816   125.87297704   270.56739068
 Q    521 295 293     1.556823689439   132.59816046    24.67776452
 Q    521 295 293     0.848822714116   155.44169098     8.80118477
 Q    165 164 146     2.399895831073   116.72670794    48.50836086
 Q    524 165 164     1.663760800115    76.46772250   204.65638409
 Q    524 165 164     0.886002257333    64.48212773   186.27910740
 Q    437 132 131     2.026030601941    80.80690044   168.50840451
 Q    527 437 132     1.572863630452    98.49600428   162.58970000
 Q    528 527 437     0.845044377533    22.90930064    39.91002975
 Q    155  81  80     2.369535819522   101.95439263   290.12474320
 Q    530 155  81     1.520822146078    73.54625538   323.78442961
 Q    530 155  81     0.812219182241    57.78818968   301.35624172
 Q    143  55  53     2.045702813216   117.33790312   274.71835062
 Q    533 143  55     1.572577502065    87.15098012   145.39894232
 Q    534 533 143     0.837436564762    24.42212677   318.62164866
 Q    525 524 165     2.563025555862   113.11565952   189.21326892
 Q    536 525 524     1.575468184382    70.05986644   193.52900706
 Q    537 536 525     0.829578206078    23.17618034   315.70211521
 Q    152  48  47     2.205266423814   129.74721354   186.52369024
 Q    539 152  48     1.527448853481    75.55951551    33.01312457
 Q    539 152  48     0.827163828996    75.67260821     5.33554274
 Q    217 216 215     2.149627874773   121.25388654   221.19086314
 Q    542 217 216     1.567354458953   155.17122823   323.61958120
 Q    542 217 216     0.830240928888   176.78493224    32.86685382
 Q    366 365 166     2.182956710519   113.85033685   348.31147462
 Q    545 366 365     1.581707937642    62.90569333    73.20505293
 Q    546 545 366     0.841130192063    24.37850030    88.06162002
 Q    426 425  77     2.324241811860   113.86791727   326.74791161
 Q    548 426 425     1.457943757489    76.62614305   166.14983559
 Q    549 548 426     0.804363102088    26.55513233    51.25392856
 Q    217 216 215     2.218310167673   118.77957119   120.00192197
 Q    551 217 216     1.483441943589   154.30782615   143.54987640
 Q    552 551 217     0.827405583738    27.09533198   170.21318172
 Q    544 542 543     1.686030841948    98.77302169   119.07811518
 Q    554 544 542     1.628895331198   161.90229893   166.10733583
 Q    554 544 542     0.878749110953   175.29242544   345.15091542
 Q    511 509 167     2.172049723188    98.33623794   288.63416392
 Q    557 511 509     1.578290214124   175.66114183   252.31556091
 Q    557 511 509     0.858952850860   155.64078137   334.36905426
 Q     68  18  17     1.758408371227   143.21037527    67.00002510
 Q    560  68  18     1.407124727947   126.21906938   127.09118269
 Q    561 560  68     0.787210264161    29.92739821   153.05079227
 Q    213 212 138     2.021954499983   135.49111355   302.66726780
 Q    563 213 212     1.473024100278   123.72447160   193.49143958
 Q    564 563 213     0.809073544247    26.31290135   118.21537920
 Q    465 464 203     2.214497685707   111.57341184    28.86900723
 Q    566 465 464     1.490570360634    98.38244910   336.87510859
 Q    567 566 465     0.817373843477    26.27208577    87.09398911
 Q    194 173  36     2.358601280420   100.21660582   191.94309943
 Q    569 194 173     1.613350550872   132.44304530   189.12699109
 Q    569 194 173     0.865447860937   138.55496337   156.96851578
 Q    191 171 170     2.956721156957    94.60641148   328.95493362
 Q    572 191 171     1.601624175642   167.23968325   172.33325987
 Q    572 191 171     0.853287759200   165.09973161    55.96365282
 Q    380 222 221     2.315879962347   136.92899772   159.17419132
 Q    575 380 222     1.531567824159    71.35099968    31.97777565
 Q    575 380 222     0.837675354777    53.80178437    53.88653141
 Q    530 155  81     2.570466883661   173.89762552   125.81932722
 Q    578 530 532     1.597059798505    59.73848836   194.68812836
 Q    578 530 532     0.851469318296    55.45483156   167.00434939
 Q    170  75  74     2.832984292226   124.93236235    69.66396757
 Q    581 170  75     1.564129150678    60.77749643   255.94933292
 Q    581 170  75     0.851175657547    40.82519713   238.70690312
 Q    173  36  35     2.912490343332   152.31630440   258.65118204
 Q    584 173  36     1.477193284577    52.96823537   303.25083099
 Q    585 584 173     0.818413098624    26.79952626    26.77372052
 Q    431 255 254     2.392174742781    98.36456196   125.58684198
 Q    587 431 255     1.500033332963    74.10098502   220.48456468
 Q    587 431 255     0.835822947759    67.78353104   247.97575115
 Q    154 152  48     1.814111352701   123.84454705   305.04810208
 Q    590 154 152     1.580980708295   151.10421789   328.73608749
 Q    591 590 154     0.836480723030    24.36249096   157.24811459
 Q    146  85  83     2.442621542524   125.46563356   224.69351328
 Q    593 146  85     1.511323922923    73.28732643   313.13203959
 Q    594 593 146     0.819023809178    24.98215128   300.99188771
 Q    358 356 137     1.992234925906   108.57264278   113.82839413
 Q    596 358 356     1.548741424512   139.47999690   136.45961222
 Q    597 596 358     0.837735041645    23.53605601   194.89097525
 Q    388 387 386     1.905255888326   104.12841707   247.26880406
 Q    599 388 387     1.533394926299   136.55164198   343.73354224
 Q    600 599 388     0.842970936628    25.60157553   216.92746493
 Q    283 281  85     2.101951474226   117.11753234   123.54227256
 Q    602 283 281     1.464957337263   121.11423032   283.73239843
 Q    602 283 281     0.822192191644   136.31738985   312.93503161
 Q    300 299 195     2.203383761400   140.33709685    72.99494493
 Q    605 300 299     1.526073392731    94.57143700   334.91690324
 Q    605 300 299     0.829517932296   115.84903290   349.74382738
 Q    263 105 104     2.330879662273   140.01769683   358.37504305
 Q    608 263 105     1.618208886393    69.72088054     8.77469521
 Q    609 608 263     0.868274150254    23.67470147    20.67036544
 Q    334 332  19     2.104495188875   112.35860375   300.15364545
 Q    611 334 332     1.467003749143   136.66335824   322.32993135
 Q    611 334 332     0.821522975942   163.52394253   335.15154057
 Q    524 165 164     2.786467297493   164.72539544   337.41273563
 Q    614 524 165     1.574960316960    81.72266739    36.88278366
 Q    614 524 165     0.834745470188    88.93579982    14.30565896

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.130032372098     0.00000000     0.00000000
 H      1   2   0     2.019974928170   105.56005445     0.00000000
 C      1   2   3     2.799921193507   123.86807517   233.22902242
 H      4   1   2     2.090262628884   107.27569837   307.50440587
 H      4   1   2     2.017321371485   105.81262259    62.32205642
 C      4   1   2     2.936685485349   119.40796451   186.96114330
 H      7   4   1     2.066119777532   103.70318553   313.06172805
 H      7   4   1     2.172938554012   106.77725543   203.42112252
 C      7   4   1     3.007040627445   123.93563075    72.52555582
 H     10   7   4     2.081531406471   113.58861683    61.22555613
 H     10   7   4     2.004891669840   105.79038584   296.21553900
 O     10   7   4     2.556234434294   109.77929739   180.88632764
 H     13  10   7     1.818658921972   106.22296621    60.69387280
 O      1   2   3     2.636760546261   100.02941640   112.48384652
 H     15   1   2     1.778853724602   110.54287476   280.15751547
 O     13  10   7     5.532381026201   124.45136491   233.75613633
 H     17  13  10     1.846234386539    98.28193984     7.73768740
 H     17  13  10     1.833521328034     7.99886724   217.08056692
 O      6   4   1     5.251296979306   121.69522974   253.74962615
 H     20   6   4     1.747664663431    38.29088347   221.78575718
 H     20   6   4     1.792353187616   137.24878144   273.90574337
 O     11  10   7     5.063161395736   141.67568019   216.59677834
 H     23  11  10     1.845654022595   168.76781917    74.50238366
 H     23  11  10     1.840422511510    61.22482019    94.49738611
 O      2   1   3     5.088559147957   130.81885876    32.96461938
 H     26   2   1     1.735875724210   122.46369268   342.54742930
 H     26   2   1     1.806048350472    54.20813877   251.54574110
 O     28  26   2     3.247361164884   170.60346579   163.81835527
 H     29  28  26     1.779355531074   116.71876091   329.84600651
 H     29  28  26     1.827962086764   123.22905734   111.85129653
 O     16  15   1     4.566729550735   151.16637870   255.16603735
 H     32  16  15     1.847781132553    71.03352837    57.32559542
 H     32  16  15     1.889537151858    79.59519290   173.52383453
 O     26   2   1     5.467614871153    68.24307153   121.26559698
 H     35  26   2     1.818560740800    92.45153969   282.27982259
 H     35  26   2     1.922883396702     9.78205587   137.12058553
 O     31  29  28     3.579771815983   170.67426688    35.75774129
 H     38  31  29     1.785366207569   119.71725239    97.16905602
 H     38  31  29     1.828352760436   123.49265329   324.47214227
 O     17  13  10     5.191968818420   130.69276694   121.13572434
 H     41  17  13     1.806542603061   105.05881018    89.02697993
 H     41  17  13     1.857803592518    20.42155191   353.65113820
 O     23  11  10     5.269795347051    81.93847675   341.27575581
 H     44  23  11     1.795339283740   129.18383807   323.19909259
 H     44  23  11     1.799511493756    31.49209269   284.88108473
 O     34  32  16     4.721063886970   130.92240110   108.36190073
 H     47  34  32     1.848457426943   123.53431170   284.89325358
 H     47  34  32     1.798320421484    81.86552823    21.41467748
 O     17  13  10     5.908107192031   142.34141028   269.77190230
 H     50  17  13     1.852413621509     8.26158400   151.85407473
 H     50  17  13     1.735361344928   108.57794117   135.11941487
 O     14  13  10     6.837075115861   119.32244736   124.16214649
 H     53  14  13     1.856649915989    25.32789109   201.45179940
 H     53  14  13     1.776040988243   132.95293317   175.83924203
 O     25  23  11     3.611206814933   153.64722073   138.33185148
 H     56  25  23     1.862698746219    98.06292400    21.83362145
 H     56  25  23     1.803575055852    72.11888274   125.55597152
 O     32  16  15     5.778422852771   122.51110543   316.47180172
 H     59  32  16     1.786066135543    14.12462769    61.21628615
 H     59  32  16     1.806443763361   123.59081405    54.10983818
 O     21  20   6     5.364592678864   155.08122548   173.42456923
 H     62  21  20     1.841780256078   144.88013442   231.88056779
 H     62  21  20     1.780057822478    74.68035280   141.41931668
 O      3   1   2     4.900114887827   143.61161258   254.44477929
 H     65   3   1     1.799610714195   106.55468629   307.82449445
 H     65   3   1     1.850195334545   141.70439482    82.87675343
 O     18  17  13     6.286457380213   111.51589568    64.31393230
 H     68  18  17     1.771712734338   122.05708552   223.49736983
 H     68  18  17     1.841295462235    14.95523022   171.29083006
 O     58  56  25     3.777420266001   170.34994638   189.76248171
 H     71  58  56     1.820523358187    69.86810471   272.85823217
 H     71  58  56     1.792054304339   149.03793539   211.33852473
 O     64  62  21     4.696035981976   133.97382767   313.94150605
 H     74  64  62     1.802089449722   110.10253323   321.64700047
 H     74  64  62     1.856649915989   107.68500805   205.86344447
 O     63  62  21     3.817293565634   159.36787309   318.80288563
 H     77  63  62     1.833034349904   100.35203365    98.65493826
 H     77  63  62     1.828548065971   100.29428319   204.64418506
 O     24  23  25     3.639771479389   169.42276548   162.78394595
 H     80  24  23     1.825420669876   131.19512870    41.68603173
 H     80  24  23     1.813546453000    84.45219793   153.51569330
 O     33  32  16     3.778318262036   148.16899767   216.90861302
 H     83  33  32     1.894067517167    98.67901179   336.43046218
 H     83  33  32     1.812069021836   105.56330657   225.69110481
 O     56  25  23     5.417321121738   131.15631792   282.98488012
 H     86  56  25     1.901594141366   101.99658051   311.88646903
 H     86  56  25     1.803971010863    10.66041398   194.08231983
 O     30  29  28     3.533838397508   162.62910336    70.37424566
 H     89  30  29     1.887646290630   114.63375816   151.69789053
 H     89  30  29     1.822777755757   127.75389703   281.22246838
 O     18  17  13     3.373518431288   166.79682078   260.51426889
 H     92  18  17     1.738342626058   100.11120927    42.53520198
 H     92  18  17     1.914134934537   149.62265732   186.25103028
 O     34  32  16     5.478315736310    82.41341837   176.53635996
 H     95  34  32     1.819051593664    35.66069087   311.01871224
 H     95  34  32     1.842749461142   106.84290433   210.82175654
 O     26   2   1     5.447690751980   137.06999570   215.14073489
 H     98  26   2     1.843233872565   103.99259161   284.75504928
 H     98  26   2     1.894350305262     6.61659052   286.83260852
 O     14  13  10     3.601601866103   165.55164589   189.29948613
 H    101  14  13     1.855206811449    95.87746134    48.82322865
 H    101  14  13     1.741113712741    89.86296004   163.52282569
 O     27  26   2     4.190805900300   156.57988404   150.29079935
 H    104  27  26     1.834689548177    96.41331518   339.34258987
 H    104  27  26     1.809899941213   126.97788940    91.72359583
 Q     82  80  24     5.134702705165   107.45093499    97.07473770
 Q    107  82  80     2.777383158070    67.47119218   173.53225790
 Q    108 107  82     1.543803319203    25.94234247   210.58293044
 Q    102 101  14    11.190290582341   121.39910522   191.61195132
 Q    110 102 101     2.979361664106   111.77463378   125.76453967
 Q    110 102 101     1.630648611954   115.47979980   151.86637193
 Q     86  56  25     4.530340061951    83.84218405    48.75841093
 Q    113  86  56     2.925171535822   158.62557211   137.91000190
 Q    113  86  56     1.599695308349   170.11755301    35.20520551
 Q     80  24  23     3.645016710001    93.80127938   279.04954416
 Q    116  80  24     2.746611461299   166.23729798   199.41642547
 Q    117 116  80     1.513905356333    28.11452899   262.53828195
 Q     79  77  63     8.985960728607   147.43444803   306.68442330
 Q    119  79  77     2.859237448482   104.13814840    63.87543875
 Q    119  79  77     1.532543428170   100.11689754    90.51376027
 Q     90  89  30     4.548473058843   160.45776958   178.56749806
 Q    122  90  89     3.054466247389    71.54763086   197.04756217
 Q    122  90  89     1.621424667024    54.17131911   186.60260194
 Q     78  77  63     4.679352658551   153.03538827    70.91528274
 Q    125  78  77     3.026985005072    64.25947486   203.78294061
 Q    125  78  77     1.663066365188    41.47326095   189.84269280
 Q     98  26   2     6.445102068916   130.09495693   180.41566605
 Q    128  98  26     2.897758084224    16.67806917    11.51178260
 Q    129 128  98     1.581735768633    24.48297359   165.24890792
 Q    120 119  79     8.927131060734   117.33541285   287.61038076
 Q    131 120 119     2.818417406508    71.66635993     1.20823284
 Q    131 120 119     1.558537236836    96.79681526   354.05563309
 Q    106 104  27     8.406499328777   119.51350738   192.39658823
 Q    134 106 104     3.014098373802    30.07047088   192.75963235
 Q    134 106 104     1.624505134632     9.01911539   221.45296007
 Q    111 110 102    11.785241847032   111.91254481   308.46438498
 Q    137 111 110     3.000382877011   145.71312444    70.22871516
 Q    138 137 111     1.608155829669    22.83121545   349.88951819
 Q     59  32  16    13.281293190808   114.99031870   289.56485373
 Q    140  59  32     2.665049887430    90.59310254   110.85845375
 Q    140  59  32     1.480030805718    61.08454632   116.89151533
 Q     55  53  14     4.204630031522   128.16938380    65.85403799
 Q    143  55  53     2.827588569399    88.85202810   132.35461732
 Q    144 143  55     1.568472691155    26.65894550    52.58278767
 Q     85  83  33    11.525207152046   126.08949932    95.50101466
 Q    146  85  83     2.901637403831    71.51396591     3.17552273
 Q    147 146  85     1.579815568828    26.10677768    46.28872900
 Q    147 146  85     3.748761335212   138.12281446   219.31733236
 Q    149 147 146     3.115584777499    85.18203542   127.61192145
 Q    149 147 146     1.680688045185    76.43894628   106.94775831
 Q     48  47  34     7.537188734889   112.30615269   122.99258255
 Q    152  48  47     2.887944248664    94.07734728    18.79456179
 Q    152  48  47     1.580267590459    70.42827322     8.93258173
 Q     81  80  24     5.732601886179    90.94834682   163.87253200
 Q    155  81  80     2.822405779815    66.95354263   113.76142299
 Q    156 155  81     1.575288218729    27.84286523   201.28963646
 Q     88  86  87     4.249741572044    78.01494207   169.41427529
 Q    158  88  86     3.043221912891   151.37066746   168.96023416
 Q    159 158  88     1.652403156888    23.14719652   257.95795214
 Q    159 158  88     6.156274146932   142.10215765     8.96562905
 Q    161 159 158     3.148875782510    75.15932201   302.59551988
 Q    162 161 159     1.692439400743    22.41480539   282.69002862
 Q    146  85  83     8.298587676393    93.29287936   239.31018685
 Q    164 146  85     2.930050687765   154.81497395    33.16425659
 Q    165 164 146     1.587144969153    24.20079400   267.05758047
 Q    112 110 102     4.029550200395    81.73827212    43.45342217
 Q    167 112 110     2.974803494788   167.78977999   313.67081386
 Q    168 167 112     1.586919953916    22.58186377    57.27258031
 Q     75  74  64     8.624959329970   119.79448382   293.39541952
 Q    170  75  74     2.843519836186    68.86310283   258.74922958
 Q    170  75  74     1.553488214701    66.97574782   231.36146709
 Q     36  35  26     7.328069463620    88.20336433   265.70731041
 Q    173  36  35     2.876855909213    18.54380003    19.43974676
 Q    174 173  36     1.590965359031    26.48230167   135.86864036
 Q    159 158  88     4.404480985555   140.41238605   137.60068279
 Q    176 159 158     2.929563138248   119.04813193   292.77340159
 Q    176 159 158     1.590067269567   108.07278681   268.94992281
 Q    138 137 111     6.726097850977   137.66811594    31.52393980
 Q    179 138 137     2.833392121560   139.80758506   140.72183029
 Q    179 138 137     1.558422667994   123.25236997   115.21492840
 Q    133 131 120     6.711348463693    95.20650436   176.00016860
 Q    182 133 131     2.916490938260    23.84510081   231.20801831
 Q    182 133 131     1.584104566619    48.24761636   235.43966131
 Q     41  17  13     3.610019959024   132.01024445   269.02804623
 Q    185  41  17     2.811948046413   131.53018844   349.87124348
 Q    186 185  41     1.571316086932    27.15641161   189.70732821
 Q    173  36  35     9.707712782873    99.50992863   251.72443085
 Q    188 173  36     2.756345495807   104.37299493   329.94886576
 Q    188 173  36     1.532077326144   113.00092035   304.08027808
 Q    171 170  75     4.210698271011   113.24604898   139.18032840
 Q    191 171 170     3.062406004851    81.30790291   199.01483236
 Q    192 191 171     1.658766251035    22.80458623     3.49597606
 Q    173  36  35     5.073659532541    84.27327189   164.05366728
 Q    194 173  36     3.056628370676    54.14195670    72.38249413
 Q    194 173  36     1.637532474272    67.58352572    92.66907893
 Q    160 159 158     3.730426605324    98.63963563   110.22959996
 Q    197 160 159     2.883922686514   121.36649182   166.08931816
 Q    197 160 159     1.562199003380   138.91868457   189.37598548
 Q    135 134 106     5.881725158754   107.99422797   115.42255530
 Q    200 135 134     3.006387394159   114.00726125   178.52486140
 Q    200 135 134     1.604042465932   102.39516558   199.78064274
 Q    113  86  56     7.239057149417    78.10513868   175.78653802
 Q    203 113  86     3.024506529752   134.88716323   201.57569307
 Q    203 113  86     1.620873967464   150.56860804   173.43378556
 Q    170  75  74     7.414111160642    93.44940009   125.81979203
 Q    206 170  75     2.757576021707    40.85862484    55.57949100
 Q    207 206 170     1.527057744285    26.27051901   270.85544259
 Q     98  26   2     3.885719925541   123.78309597    47.76323866
 Q    209  98  26     2.877476496383   158.05236837   318.95544989
 Q    209  98  26     1.534057281703   172.70088502   206.70188426
 Q    138 137 111     6.258075680796    89.25027203   246.55471349
 Q    212 138 137     2.982536264543    60.39487216    92.92583056
 Q    213 212 138     1.602037551296    22.38376999   250.01753313
 Q    175 174 173     3.701210871343    92.59995884   102.45501209
 Q    215 175 174     2.799347197379   152.31474636   228.71814215
 Q    216 215 175     1.569838163866    26.96562909   228.70232881
 Q    131 120 119     3.763070634562    40.93721415   138.71734474
 Q    218 131 120     3.037290215966    78.68073141    67.80641026
 Q    218 131 120     1.612480178315    77.38494590    92.42711223
 Q    152  48  47     5.317119840650    75.78395042   248.64221668
 Q    221 152  48     2.902867849736   104.36865836   305.18816713
 Q    222 221 152     1.597349630903    24.73841747   249.58908068
 Q     40  38  31     7.827596027481   116.92880209   236.04937004
 Q    224  40  38     2.933704726457    53.14035530   321.35466617
 Q    225 224  40     1.587932271387    22.79871114   274.23431972
 Q    156 155  81     4.137896167150   130.78961277    34.13896178
 Q    227 156 155     2.897203471679   128.04071183     9.63803816
 Q    227 156 155     1.571316086932   103.22698617     7.02794943
 Q    104  27  26     3.141609311078    97.68144841   217.75557041
 Q    230 104  27     2.773716304351   135.33816312   123.14311167
 Q    231 230 104     1.523545916537    27.96408816   184.82722881
 Q    159 158  88     4.217689236976   106.64590626   254.20989595
 Q    233 159 158     2.814677138612    84.34975395   151.72852411
 Q    234 233 159     1.530328179180    26.92901726   132.64513915
 Q    144 143  55     7.221301049604   122.02709748   286.28109693
 Q    236 144 143     2.968795241169   107.11453477   175.79156696
 Q    237 236 144     1.614693300655    23.70625163    68.54562651
 Q     71  58  56     3.751760820869    79.77023510   110.98707105
 Q    239  71  58     2.743684516752   144.36671627   169.62043480
 Q    239  71  58     1.485569952657   157.69887260   223.33954568
 Q     92  18  17     4.214978966092   122.33932202   316.96486733
 Q    242  92  18     2.913857205501   104.89399363   133.30329352
 Q    242  92  18     1.584442677234   120.85023215   114.33657054
 Q     55  53  14     5.937019093175   126.69454228   274.71314498
 Q    245  55  53     2.942213168704    56.47635736   182.36569684
 Q    245  55  53     1.603151702311    78.40289743   168.22224841
 Q    169 168 167     6.522320696334    96.40233972   109.18961190
 Q    248 169 168     2.789251137253    12.97594397   263.46329595
 Q    248 169 168     1.527057744285    39.38091028   263.06138371
 Q     97  95  34     5.867318158128   136.95296277   199.51772076
 Q    251  97  95     2.870704857739    48.12462588   329.70247028
 Q    252 251  97     1.570747819550    25.15920193   339.87239737
 Q    236 144 143     4.498699355149    83.45768573   345.11333395
 Q    254 236 144     2.837422374204    67.12291277   134.41408863
 Q    255 254 236     1.570293057577    26.03319100   318.31689932
 Q    202 200 135     6.448397967758   105.29790831   112.52344590
 Q    257 202 200     2.901329710819     5.80145106   156.90038835
 Q    257 202 200     1.577779868917    29.81657196   167.56895955
 Q    180 179 138     7.015186729699   110.45630423    75.41536651
 Q    260 180 179     2.916429715674    84.03783988    56.65803101
 Q    261 260 180     1.591975104080    23.88454290   358.79816158
 Q    105 104  27     4.074715814113   161.58937535   165.84361989
 Q    263 105 104     3.016762966962    74.61048131   191.92554880
 Q    264 263 105     1.630648611954    22.80024089   328.38267170
 Q    208 207 206     4.617162104806   111.47142699   132.36393997
 Q    266 208 207     2.723960089402   142.88064061    58.77899553
 Q    267 266 208     1.504559076783    27.01871010   189.12717128
 Q    186 185  41     7.760702843813   130.67084518   290.58830045
 Q    269 186 185     2.935651687376    38.22059951   311.11825454
 Q    269 186 185     1.600476436864    27.16589336   351.19837171
 Q    148 147 146     5.702277964761    86.45230687   183.07372374
 Q    272 148 147     2.901698938518   159.40807697   214.16415905
 Q    273 272 148     1.590404112547    24.74894817   156.90172140
 Q    117 116 118     5.716476216350   135.24112239   328.27615405
 Q    275 117 116     2.986365246319    98.49026519   193.29659364
 Q    276 275 117     1.604153776606    22.96266422   297.10942811
 Q    176 159 158     4.712053998115    73.02466350    57.92408259
 Q    278 176 159     2.973542768549    56.26133283    87.81701373
 Q    278 176 159     1.595112445448    42.24943166   109.57210995
 Q     85  83  33     3.859577692198   168.59540126    55.44497656
 Q    281  85  83     2.798390275530    91.80376929    30.69943782
 Q    281  85  83     1.557964308376    78.30557235    54.34749737
 Q    211 209 210     6.086385153063   103.26655677   258.39892144
 Q    284 211 209     2.838743554082    17.75093970   188.57686695
 Q    285 284 211     1.574494594040    25.81571597   196.61076577
 Q     59  32  16     3.604079816849   126.81947616   218.35587410
 Q    287  59  32     3.009889440900   157.86838294   308.40354692
 Q    287  59  32     1.648400210175   176.26165435   181.15411377
 Q    118 117 116     3.890679483104    94.91440558   128.57816420
 Q    290 118 117     2.912263560430   162.98312280    88.46618519
 Q    291 290 118     1.592423674138    24.41684977   164.46036681
 Q    273 272 148     4.075373058147   174.94518061   115.71758146
 Q    293 273 274     2.867717780556    84.73342516   330.07804739
 Q    293 273 274     1.580493552795    79.09902702   305.41930442
 Q    186 185  41     4.604615445458   149.52216434   116.19918610
 Q    296 186 185     3.043925900697    69.63136318   179.76889979
 Q    297 296 186     1.647099867972    23.06847848    63.67184734
 Q    195 194 173     4.691318869969   160.98546356   209.24115626
 Q    299 195 194     2.943001990216    90.43718081   134.95117683
 Q    299 195 194     1.613365791551    65.37027422   131.83879094
 Q     42  41  17     5.066193292511   111.40374760   147.67727510
 Q    302  42  41     2.898928584481    92.28538890   112.95836866
 Q    302  42  41     1.591414213705   110.37365851   131.62227694
 Q    261 260 180     7.605273200272   115.68464069   178.27491154
 Q    305 261 260     2.828283099186    88.57682297   259.14017752
 Q    305 261 260     1.577213930426    81.89801365   232.68350326
 Q    289 287 288     4.269484814837   125.86351175   109.19861289
 Q    308 289 287     2.849541591459   140.79420099   230.73351969
 Q    308 289 287     1.556703123536   164.77074869   242.97639533
 Q    223 222 221     3.863323127502   102.19709355   224.98711203
 Q    311 223 222     2.935530040150   145.27956127   138.05069127
 Q    312 311 223     1.564140830113    24.36042325   185.49312194
 Q     86  56  25     3.377168481699   137.36601643    70.91263864
 Q    314  86  56     2.916490938260   142.33732030    28.28340989
 Q    314  86  56     1.568700352480   165.76905030    51.96681117
 Q     91  89  30     4.971739811819   117.64287481   288.01483128
 Q    317  91  89     2.916919460382   160.63631707   194.22883750
 Q    317  91  89     1.557161854391   160.72477042   275.30587648
 Q    299 195 194     4.368620141171   109.37358467   327.90338399
 Q    320 299 195     3.113865011717    81.63763673   183.95241718
 Q    320 299 195     1.654886594928    66.85017710   197.84852304
 Q     35  26   2     5.098549749762   111.34917709    94.64536913
 Q    323  35  26     2.559864062865    37.51190980   229.16363644
 Q    324 323  35     1.449803013280    30.36556722   195.08647973
 Q    231 230 104     4.008269054174   104.04219061   150.34988059
 Q    326 231 230     2.785407603475   144.86868371   104.37670949
 Q    326 231 230     1.552453437254   146.74729257   155.55414279
 Q    274 273 272     4.238803574450   108.64716706   238.36379724
 Q    329 274 273     2.915082493476   101.12772342   268.41968531
 Q    329 274 273     1.569610667573   126.25486687   259.95931121
 Q     19  17  18     5.167390374922    82.52404059   160.17997972
 Q    332  19  17     2.931330119430   105.49943059   189.16674338
 Q    332  19  17     1.558651797257   110.44695908   164.94970118
 Q     45  44  23     4.342465659012   128.91879825   180.80087386
 Q    335  45  44     2.917409122877    82.98934219   200.51995350
 Q    335  45  44     1.568700352480    65.51165285   219.35687340
 Q    265 264 263     3.598477218670   109.10836623   242.73212739
 Q    338 265 264     2.929624086375   158.71296568   128.75369189
 Q    338 265 264     1.601926093575   169.52094801    14.02463830
 Q    117 116 118     4.312469314011   132.14185332   137.44540290
 Q    341 117 116     2.986544609391    57.24575773   169.27101071
 Q    341 117 116     1.631086546328    48.28519073   140.99857266
 Q    278 176 159     4.525647512243   153.67641402   280.69935454
 Q    344 278 176     2.953297956024    73.46482444    71.51855364
 Q    345 344 278     1.598243628248    23.16432829   328.60484271
 Q    177 176 159     4.194553547729   160.16969831   119.33250633
 Q    347 177 176     2.960664757848    87.32501287   282.64472357
 Q    348 347 177     1.587369952494    23.72708088    66.36414383
 Q    325 324 323     3.835026809679    87.73991918   103.02492370
 Q    350 325 324     2.733578830419   140.24267236    94.84868896
 Q    350 325 324     1.501351438007   163.86290212    59.73749487
 Q     60  59  61     3.870803125740    95.93557655    87.63920543
 Q    353  60  59     2.837862835839   134.46244163   295.88081217
 Q    354 353  60     1.569041782531    26.13566515   163.38447149
 Q    137 111 110     5.953267197238    51.39350446   110.69213173
 Q    356 137 111     2.680614987975    43.40794053   251.18370500
 Q    356 137 111     1.489051433744    66.20127728   269.33342540
 Q    320 299 195     4.537586216301   142.30702314   303.99445138
 Q    359 320 299     3.039229568500   102.67256834   317.62254762
 Q    360 359 320     1.630977073759    24.05794522   239.38639965
 Q    275 117 116     4.250161702103   114.62787580    12.55825962
 Q    362 275 117     3.104561814564    72.93670989   287.82626569
 Q    363 362 275     1.659627165198    22.57198947   323.49331782
 Q    166 165 164     3.878314736516    87.14017460   134.92120693
 Q    365 166 165     2.870953640551   144.62089640    85.24272321
 Q    365 166 165     1.580493552795   169.92338800    73.19258760
 Q    124 122  90     3.948804213498    83.56644625   288.63455028
 Q    368 124 122     2.852610295724    91.65860801   174.05580157
 Q    368 124 122     1.573246660672   117.47823803   173.05811432
 Q    127 125  78     3.967389896244    81.91673773   279.39619797
 Q    371 127 125     2.771848850303   128.81167998    54.17178340
 Q    372 371 127     1.516851044133    24.99584985   198.36914205
 Q    358 356 137     3.782002537698   104.47181277   227.75940094
 Q    374 358 356     2.830176405055   115.24416311    48.68287191
 Q    374 358 356     1.550266638874   140.67131560    63.84516431
 Q    284 211 209     4.557257839964   138.26897349    18.04269927
 Q    377 284 211     2.752066762303    74.94415784   248.20613733
 Q    378 377 284     1.546114749333    29.24018732    64.32657711
 Q    222 221 152     4.148024194042   151.54073195    71.01401903
 Q    380 222 221     2.978702360794    76.73168369   286.33861061
 Q    381 380 222     1.590179558488    24.71530404    64.28083791
 Q     50  17  13     3.864339779339    84.43041721   287.25650465
 Q    383  50  17     3.035878999620   113.61851447   292.69949589
 Q    383  50  17     1.611704867541   136.19535045   285.76253972
 Q    132 131 120     5.644748296493    95.27784696    98.00998313
 Q    386 132 131     2.973242516843   124.20197401   304.01666890
 Q    387 386 132     1.637532474272    24.97590925   117.76766391
 Q    271 269 186     3.841353552209   128.99799164   117.72958276
 Q    389 271 269     3.013742916713   126.88074055    59.93761872
 Q    390 389 271     1.628566815464    24.07976634   211.82566485
 Q    210 209  98     4.760384794989   139.18439729   335.22677440
 Q    392 210 209     2.884417950589    72.20180193   122.64039435
 Q    393 392 210     1.547730696507    23.89299213    32.56023394
 Q    213 212 138     5.075911333667   125.27257778    90.35871667
 Q    395 213 212     2.884603652695    71.84306459   240.98796673
 Q    395 213 212     1.604932735164    51.41047998   260.54562124
 Q    119  79  77     5.847809352020    96.68506801   219.36938465
 Q    398 119  79     3.038994561380    55.63023510   121.52748585
 Q    399 398 119     1.592984209083    22.58224538   351.91984025
 Q     42  41  17     4.279718644166    78.19302183   102.48003351
 Q    401  42  41     3.083150588942   126.81973854   178.93210048
 Q    402 401  42     1.651862784998    22.36400330   233.97085655
 Q    151 149 147     3.948171124170   116.44105681   300.47347886
 Q    404 151 149     2.942455905539   140.56277799   139.60175525
 Q    405 404 151     1.597796692101    25.46851948   175.79091177
 Q    307 305 261     4.067347425056    97.96743287   329.53722879
 Q    407 307 305     2.788610916174   150.85424125   172.44559914
 Q    408 407 307     1.558308090729    26.60712631   199.03414598
 Q    276 275 117     5.616620859340   155.19918008   115.63210852
 Q    410 276 275     2.893750160792    55.27977679   312.42728895
 Q    411 410 276     1.565852206856    22.95288961     5.11433605
 Q    296 186 185     5.308785265131   109.92144540    58.09787473
 Q    413 296 186     2.965064009739    58.89584057   179.90149246
 Q    414 413 296     1.589281024975    24.61182536    13.22840863
 Q    214 213 212     4.816466708230   118.72900972   208.85821214
 Q    416 214 213     2.811312994112   142.51986684   299.60706615
 Q    417 416 214     1.516144601010    26.69055181   138.84984496
 Q    233 159 158     4.785076141213   131.99578898   331.95539350
 Q    419 233 159     2.709237294104    59.34781033    89.46765328
 Q    420 419 233     1.520495771503    29.25644063   250.66715922
 Q    268 267 266     6.659615825068   119.07260686   168.01846209
 Q    422 268 267     2.853236156391    21.87891788   342.71327326
 Q    422 268 267     1.558422667995    46.37070002   352.43356201
 Q     77  63  62     3.273428970146   101.53316423   310.33804667
 Q    425  77  63     2.897511602865   144.21117948   294.83614675
 Q    426 425  77     1.606711793751    26.17238982   147.08451417
 Q    303 302  42     4.827797234375   138.61377647     7.64665185
 Q    428 303 302     2.862420517254    71.02305833   196.83042188
 Q    428 303 302     1.554752007416    61.01938961   172.32293162
 Q    255 254 236     4.211249495555   140.23094760   215.51897409
 Q    431 255 254     3.011253542235    91.93653795   291.06262111
 Q    431 255 254     1.649374794060    71.32521634   275.90914262
 Q    225 224  40     4.566885942904   163.58123546   100.09792630
 Q    434 225 224     2.954809042766    58.86930558   277.06228341
 Q    434 225 224     1.576308006210    51.69988393   303.01971642
 Q    132 131 120     4.845701474711   150.04693863   357.66775791
 Q    437 132 131     2.893996962512    78.52993808   309.97792458
 Q    438 437 132     1.554752007416    23.37097249    47.11896458
 Q    244 242  92     3.526706934969   103.09416348   198.28915960
 Q    440 244 242     2.881011290666   143.89272417    27.36956458
 Q    441 440 244     1.575968150370    25.69606865   181.32104858
 Q    121 119  79     3.977772515757   110.21955763    75.95183801
 Q    443 121 119     3.033113465647   150.21391110    24.22439908
 Q    443 121 119     1.631414919961   173.24457535    36.03053876
 Q    245  55  53     4.841425247757   144.97412849    20.98326344
 Q    446 245  55     2.857738306972    86.31067330   157.68615190
 Q    446 245  55     1.568700352480    82.07850009   183.22419892
 Q    424 422 268     3.535656891329   105.87641025   124.21251339
 Q    449 424 422     3.106171766348   164.69476531    23.01184418
 Q    450 449 424     1.667355389371    23.02043822   126.67286545
 Q    360 359 320     5.302357367476    85.96676505    78.04329933
 Q    452 360 359     3.020548561759    64.61061032   225.34349180
 Q    452 360 359     1.636223495266    51.46047631   202.68361539
 Q    196 194 173     3.718537380362    97.39265767   175.17748735
 Q    455 196 194     2.951362636055   150.84197962   339.89752666
 Q    456 455 196     1.597349630903    23.11179620   206.71044405
 Q    141 140  59     4.593628442199   142.51490678   215.64349618
 Q    458 141 140     2.918327018608    82.86920095   291.21335325
 Q    458 141 140     1.590179558488    59.85633330   300.62138243
 Q    221 152  48     4.155120610110   106.73938739   120.16882981
 Q    461 221 152     2.851546017340    67.26642357   232.69784242
 Q    461 221 152     1.567903393219    69.34892344   260.11480092
 Q    203 113  86     4.046088560983    51.81230447   174.52361285
 Q    464 203 113     2.887078539386   146.95209285   245.47013643
 Q    464 203 113     1.604487662295   165.91984255   195.35628382
 Q    426 425  77     4.088190035151    88.43315682   220.39090374
 Q    467 426 425     2.910791729022    89.34833149   106.92773568
 Q    467 426 425     1.560712446879   110.39314843   117.11353442
 Q    297 296 186     4.743626661485   101.21491639    93.17224063
 Q    470 297 296     3.005734018907   149.24086970   133.63984765
 Q    470 297 296     1.604042465932   133.87564423   165.31670269
 Q    397 395 213     4.058426106193    84.11863483   105.69066965
 Q    473 397 395     2.888129724034   133.53905729    67.51344982
 Q    474 473 397     1.586919953916    24.99866933   203.73656612
 Q     69  68  18     4.414765882761   140.13996359   219.60354317
 Q    476  69  68     2.995379853012    68.55452593   260.18812210
 Q    477 476  69     1.618558983230    22.55400253   293.07971333
 Q    150 149 147     4.223907805950   129.85858646   134.56643324
 Q    479 150 149     2.946155164226    82.61527249   165.45678611
 Q    480 479 150     1.593880654966    23.56552814     2.22903990
 Q    307 305 261     4.009694279893   103.49940114   240.02226679
 Q    482 307 305     2.799538542498   146.20266936   116.03494523
 Q    482 307 305     1.584329981713   168.19405051    60.00758853
 Q     40  38  31     4.617239447443   158.87390467   138.13231442
 Q    485  40  38     2.999073367887    69.56768219   100.02920980
 Q    486 485  40     1.618669295650    23.93508066    66.78045514
 Q    485  40  38     6.332641169258   101.77725587    28.45350175
 Q    488 485  40     3.087317479803   140.05959678   131.69190004
 Q    488 485  40     1.639820673276   121.07374358   142.15492655
 Q    479 150 149     4.537428814254   147.63478392   322.94861217
 Q    491 479 150     2.895662323918    63.35854731    31.80221599
 Q    491 479 150     1.582074385493    39.45600881    41.22446820
 Q    180 179 138     4.617123433001   166.59763486   130.74941701
 Q    494 180 181     3.132901493995    51.05697948   176.27629901
 Q    494 180 181     1.674301620396    49.70476104   205.23646515
 Q    120 119  79     4.094736100950    91.20593913   320.23853217
 Q    497 120 119     2.879895508555    97.77265386   124.56030002
 Q    497 120 119     1.555900019096   112.57194539   142.11043020
 Q    418 417 416     4.308036813941   117.67477981   191.16728391
 Q    500 418 417     3.121310486702   147.63160801   155.17636717
 Q    501 500 418     1.667676621507    20.73812398   202.73524674
 Q    178 176 159     3.891597226072   108.82031589   353.39245734
 Q    503 178 176     2.708775917340   123.16619161    80.50394440
 Q    504 503 178     1.506812210850    30.28354189   173.52618456
 Q    248 169 168     6.960274636382   105.59184950   130.85530920
 Q    506 248 169     3.325273708478    89.77722409   294.33387820
 Q    507 506 248     1.731962610286    19.69584122   256.74581846
 Q    167 112 110     4.964839605777    79.84028075   240.50360128
 Q    509 167 112     3.057095655735   140.19973978   304.05740812
 Q    509 167 112     1.638840407766   124.44990983   283.05566857
 Q    434 225 224     5.122447694931    81.87550793   148.09792892
 Q    512 434 225     3.115928616753    87.09652793   163.39496864
 Q    513 512 434     1.648833429686    22.30922223   332.48375589
 Q    205 203 113     3.973550827336   136.74722753   249.10485129
 Q    515 205 203     2.630319574146   161.51040868   286.61014932
 Q    515 205 203     1.505152333806   151.66981479   208.83013032
 Q    370 368 124     4.097220863724   128.81021662   119.50394700
 Q    518 370 368     2.740168056381   153.27684800   269.48341874
 Q    519 518 370     1.523545916537    27.00386314   208.68803852
 Q    295 293 273     4.018901499270   125.87297704   270.56739068
 Q    521 295 293     2.941970411842   132.59816046    24.67776452
 Q    521 295 293     1.604042465932   155.44169098     8.80118477
 Q    165 164 146     4.535145870667   116.72670794    48.50836086
 Q    524 165 164     3.144052264571    76.46772250   204.65638409
 Q    524 165 164     1.674301620396    64.48212773   186.27910740
 Q    437 132 131     3.828642976611    80.80690044   168.50840451
 Q    527 437 132     2.972281507560    98.49600428   162.58970000
 Q    528 527 437     1.596902444547    22.90930064    39.91002975
 Q    155  81  80     4.477773763414   101.95439263   290.12474320
 Q    530 155  81     2.873937354489    73.54625538   323.78442961
 Q    530 155  81     1.534871815153    57.78818968   301.35624172
 Q    143  55  53     3.865818068371   117.33790312   274.71835062
 Q    533 143  55     2.971740803268    87.15098012   145.39894232
 Q    534 533 143     1.582525761932    24.42212677   318.62164866
 Q    525 524 165     4.843416374820   113.11565952   189.21326892
 Q    536 525 524     2.977203401188    70.05986644   193.52900706
 Q    537 536 525     1.567675616158    23.17618034   315.70211521
 Q    152  48  47     4.167349593340   129.74721354   186.52369024
 Q    539 152  48     2.886460016651    75.55951551    33.01312457
 Q    539 152  48     1.563113104689    75.67260821     5.33554274
 Q    217 216 215     4.062207973164   121.25388654   221.19086314
 Q    542 217 216     2.961870682202   155.17122823   323.61958120
 Q    542 217 216     1.568927980770   176.78493224    32.86685382
 Q    366 365 166     4.125190345087   113.85033685   348.31147462
 Q    545 366 365     2.988994825993    62.90569333    73.20505293
 Q    546 545 366     1.589505705972    24.37850030    88.06162002
 Q    426 425  77     4.392180493425   113.86791727   326.74791161
 Q    548 426 425     2.755114420314    76.62614305   166.14983559
 Q    549 548 426     1.520025975177    26.55513233    51.25392856
 Q    217 216 215     4.191998696994   118.77957119   120.00192197
 Q    551 217 216     2.803299008956   154.30782615   143.54987640
 Q    552 551 217     1.563569954941    27.09533198   170.21318172
 Q    544 542 543     3.186136544626    98.77302169   119.07811518
 Q    554 544 542     3.078166076788   161.90229893   166.10733583
 Q    554 544 542     1.660595160127   175.29242544   345.15091542
 Q    511 509 167     4.104579126084    98.33623794   288.63416392
 Q    557 511 509     2.982536264543   175.66114183   252.31556091
 Q    557 511 509     1.623185650076   155.64078137   334.36905426
 Q     68  18  17     3.322910253213   143.21037527    67.00002510
 Q    560  68  18     2.659080372088   126.21906938   127.09118269
 Q    561 560  68     1.487611809076    29.92739821   153.05079227
 Q    213 212 138     3.820940260217   135.49111355   302.66726780
 Q    563 213 212     2.783612138191   123.72447160   193.49143958
 Q    564 563 213     1.528927420827    26.31290135   118.21537920
 Q    465 464 203     4.184794150188   111.57341184    28.86900723
 Q    566 465 464     2.816769764938    98.38244910   336.87510859
 Q    567 566 465     1.544612713202    26.27208577    87.09398911
 Q    194 173  36     4.457110479110   100.21660582   191.94309943
 Q    569 194 173     3.048790699160   132.44304530   189.12699109
 Q    569 194 173     1.635459440358   138.55496337   156.96851578
 Q    191 171 170     5.587393241020    94.60641148   328.95493362
 Q    572 191 171     3.026631061430   167.23968325   172.33325987
 Q    572 191 171     1.612480178315   165.09973161    55.96365282
 Q    380 222 221     4.376378887872   136.92899772   159.17419132
 Q    575 380 222     2.894243743187    71.35099968    31.97777565
 Q    575 380 222     1.582977009663    53.80178437    53.88653141
 Q    530 155  81     4.857478446434   173.89762552   125.81932722
 Q    578 530 532     3.018005638669    59.73848836   194.68812836
 Q    578 530 532     1.609043823017    55.45483156   167.00434939
 Q    170  75  74     5.353564454008   124.93236235    69.66396757
 Q    581 170  75     2.955775732864    60.77749643   255.94933292
 Q    581 170  75     1.608488884624    40.82519713   238.70690312
 Q    173  36  35     5.503809116587   152.31630440   258.65118204
 Q    584 173  36     2.791490754719    52.96823537   303.25083099
 Q    585 584 173     1.546576620814    26.79952626    26.77372052
 Q    431 255 254     4.520555128340    98.36456196   125.58684198
 Q    587 431 255     2.834652191053    74.10098502   220.48456468
 Q    587 431 255     1.579476467711    67.78353104   247.97575115
 Q    154 152  48     3.428173633043   123.84454705   305.04810208
 Q    590 154 152     2.987620561690   151.10421789   328.73608749
 Q    591 590 154     1.580719482830    24.36249096   157.24811459
 Q    146  85  83     4.615885764186   125.46563356   224.69351328
 Q    593 146  85     2.855988313968    73.28732643   313.13203959
 Q    594 593 146     1.547730696507    24.98215128   300.99188771
 Q    358 356 137     3.764778404395   108.57264278   113.82839413
 Q    596 358 356     2.926697144587   139.47999690   136.45961222
 Q    597 596 358     1.583089801498    23.53605601   194.89097525
 Q    388 387 386     3.600411843977   104.12841707   247.26880406
 Q    599 388 387     2.897696465850   136.55164198   343.73354224
 Q    600 599 388     1.592984209083    25.60157553   216.92746493
 Q    283 281  85     3.972112633079   117.11753234   123.54227256
 Q    602 283 281     2.768368165305   121.11423032   283.73239843
 Q    602 283 281     1.553718071655   136.31738985   312.93503161
 Q    300 299 195     4.163791876975   140.33709685    72.99494493
 Q    605 300 299     2.883860772525    94.57143700   334.91690324
 Q    605 300 299     1.567561715215   115.84903290   349.74382738
 Q    263 105 104     4.404724212824   140.01769683   358.37504305
 Q    608 263 105     3.057971622760    69.72088054     8.77469521
 Q    609 608 263     1.640800353144    23.67470147    20.67036544
 Q    334 332  19     3.976919557130   112.35860375   300.15364545
 Q    611 334 332     2.772235323316   136.66335824   322.32993135
 Q    611 334 332     1.552453437254   163.52394253   335.15154057
 Q    524 165 164     5.265660073390   164.72539544   337.41273563
 Q    614 524 165     2.976243670849    81.72266739    36.88278366
 Q    614 524 165     1.577440330187    88.93579982    14.30565896

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final090.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    616
Number of basis functions                   ...   2852
Number of shells                            ...   1140
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            ...   2534
   # of shells in Aux-J                     ...    890
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1140
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 924
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    650370
Shell pairs after pre-screening             ...    246717
Total number of primitive shell pairs       ...    914946
Primitive shell pairs kept                  ...    292235
          la=0 lb=0:  65372 shell pairs
          la=1 lb=0:  71329 shell pairs
          la=1 lb=1:  19428 shell pairs
          la=2 lb=0:  36577 shell pairs
          la=2 lb=1:  20784 shell pairs
          la=2 lb=2:   5397 shell pairs
          la=3 lb=0:  14278 shell pairs
          la=3 lb=1:   8367 shell pairs
          la=3 lb=2:   4291 shell pairs
          la=3 lb=3:    894 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5310.677956947974 Eh

SHARK setup successfully completed in   8.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 351.8 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       .... 2534
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final090.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  350
 Basis Dimension        Dim             .... 2636
 Nuclear Repulsion      ENuc            ....   5310.6779569480 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                        ... 2.293e-06
Time for diagonalization                   ...    1.141 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.315 sec
Total time needed                          ...    2.501 sec

Time for model grid setup =    2.020 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.5 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.7 sec)
  promolecular density results
     # of electrons  =    349.961840241
     EX              =   -303.533602962
     EC              =    -11.902016615
     EX+EC           =   -315.435619577
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.6 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                  ...   452447
Total number of batches                      ...     7275
Average number of points per batch           ...       62
Average number of grid points per atom       ...      734
Time for grid setup =    7.080 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                  ...    57629
Total number of batches                      ...     1146
Average number of points per batch           ...       50
Average number of grid points per atom       ...       94
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                  ...   125791
Total number of batches                      ...     2164
Average number of points per batch           ...       58
Average number of grid points per atom       ...      204
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                  ...   268605
Total number of batches                      ...     4386
Average number of points per batch           ...       61
Average number of grid points per atom       ...      436
UseSFitting                                  ... on

Time for X-Grid setup             =   13.171 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.209 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2763.5884068128   0.000000000000 2.07106754  0.00156275  0.3934671 0.7000
  1  -2765.2377717497  -1.649364936964 1.55244985  0.00115779  0.1531562 0.7000
                               ***Turning on DIIS***
  2  -2765.7568711795  -0.519099429793 0.73852286  0.00076934  0.0379023 0.0000
  3  -2766.7042661350  -0.947394955509 1.43771630  0.00104657  0.0911938 0.0000
  4  -2766.8797738981  -0.175507763086 0.36350577  0.00026859  0.0186712 0.0000
  5  -2766.8854994625  -0.005725564441 0.08548542  0.00006834  0.0044488 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  -2766.88585816  -0.0003586932  0.000224  0.000224  0.010442  0.000016
               *** Restarting incremental Fock matrix formation ***
  7  -2766.88595015  -0.0000919978  0.000097  0.000259  0.017423  0.000039
  8  -2766.88595384  -0.0000036824  0.000105  0.000091  0.006977  0.000009
  9  -2766.88595876  -0.0000049235  0.000018  0.000059  0.007609  0.000011
 10  -2766.88595900  -0.0000002368  0.000013  0.000013  0.004391  0.000003
 11  -2766.88595910  -0.0000001068  0.000004  0.000015  0.003558  0.000003
 12  -2766.88595912  -0.0000000130  0.000003  0.000003  0.005541  0.000004
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -61.710250730 Eh
New exchange energy                            =    -61.710097207 Eh
Exchange energy change after final integration =      0.000153523 Eh
Total energy after final integration           =  -2766.885805516 Eh
Final COS-X integration done in                =    85.127 sec

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

Total Energy       :        -2766.88580552 Eh          -75290.79048 eV

Components:
Nuclear Repulsion  :         5310.67795695 Eh          144510.89400 eV
Electronic Energy  :        -8077.56376246 Eh         -219801.68448 eV
One Electron Energy:       -14506.05449820 Eh         -394729.81057 eV
Two Electron Energy:         6428.49073573 Eh          174928.12609 eV
Max COSX asymmetry :            0.00001643 Eh               0.00045 eV

Virial components:
Potential Energy   :        -5354.64745547 Eh         -145707.36488 eV
Kinetic Energy     :         2587.76164995 Eh           70416.57440 eV
Virial Ratio       :            2.06921973


DFT components:
N(Alpha)           :      175.000378181547 electrons
N(Beta)            :      175.000378181547 electrons
N(Total)           :      350.000756363094 electrons
E(X)               :     -245.777457441632 Eh       
E(C)               :      -14.151290239872 Eh       
E(XC)              :     -259.928747681504 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    7.7423e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8641e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8700e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.6552e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final090.orca.gbw) ****
             **** DENSITY final090.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final090.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final090.orca.gbw) ****
             **** DENSITY final090.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.169097      -521.6177 
   1   2.0000     -19.164156      -521.4832 
   2   2.0000     -19.163752      -521.4722 
   3   2.0000     -19.161184      -521.4023 
   4   2.0000     -19.153998      -521.2068 
   5   2.0000     -19.151947      -521.1510 
   6   2.0000     -19.150169      -521.1026 
   7   2.0000     -19.148439      -521.0555 
   8   2.0000     -19.147471      -521.0292 
   9   2.0000     -19.146519      -521.0033 
  10   2.0000     -19.144489      -520.9480 
  11   2.0000     -19.141496      -520.8666 
  12   2.0000     -19.141316      -520.8617 
  13   2.0000     -19.140818      -520.8481 
  14   2.0000     -19.138800      -520.7932 
  15   2.0000     -19.138722      -520.7911 
  16   2.0000     -19.135609      -520.7064 
  17   2.0000     -19.134724      -520.6823 
  18   2.0000     -19.133927      -520.6606 
  19   2.0000     -19.133685      -520.6540 
  20   2.0000     -19.133322      -520.6442 
  21   2.0000     -19.128316      -520.5079 
  22   2.0000     -19.126588      -520.4609 
  23   2.0000     -19.116979      -520.1994 
  24   2.0000     -19.114057      -520.1199 
  25   2.0000     -19.113525      -520.1055 
  26   2.0000     -19.113014      -520.0915 
  27   2.0000     -19.108463      -519.9677 
  28   2.0000     -19.105821      -519.8958 
  29   2.0000     -19.101101      -519.7674 
  30   2.0000     -19.100260      -519.7445 
  31   2.0000     -19.096865      -519.6521 
  32   2.0000     -10.207206      -277.7522 
  33   2.0000     -10.188302      -277.2378 
  34   2.0000     -10.164289      -276.5844 
  35   2.0000     -10.151904      -276.2474 
  36   2.0000      -1.055713       -28.7274 
  37   2.0000      -1.052073       -28.6284 
  38   2.0000      -1.049765       -28.5656 
  39   2.0000      -1.045404       -28.4469 
  40   2.0000      -1.042983       -28.3810 
  41   2.0000      -1.041951       -28.3529 
  42   2.0000      -1.040000       -28.2998 
  43   2.0000      -1.035264       -28.1710 
  44   2.0000      -1.034522       -28.1508 
  45   2.0000      -1.030805       -28.0496 
  46   2.0000      -1.029412       -28.0117 
  47   2.0000      -1.027781       -27.9673 
  48   2.0000      -1.024962       -27.8906 
  49   2.0000      -1.023478       -27.8502 
  50   2.0000      -1.022347       -27.8195 
  51   2.0000      -1.021572       -27.7984 
  52   2.0000      -1.017766       -27.6948 
  53   2.0000      -1.015487       -27.6328 
  54   2.0000      -1.015433       -27.6313 
  55   2.0000      -1.014914       -27.6172 
  56   2.0000      -1.012080       -27.5401 
  57   2.0000      -1.011431       -27.5224 
  58   2.0000      -1.009059       -27.4579 
  59   2.0000      -1.008778       -27.4502 
  60   2.0000      -1.007498       -27.4154 
  61   2.0000      -1.007308       -27.4102 
  62   2.0000      -0.997896       -27.1541 
  63   2.0000      -0.990797       -26.9609 
  64   2.0000      -0.982860       -26.7450 
  65   2.0000      -0.981250       -26.7012 
  66   2.0000      -0.978389       -26.6233 
  67   2.0000      -0.970277       -26.4026 
  68   2.0000      -0.770785       -20.9741 
  69   2.0000      -0.698328       -19.0025 
  70   2.0000      -0.633192       -17.2300 
  71   2.0000      -0.585132       -15.9223 
  72   2.0000      -0.574414       -15.6306 
  73   2.0000      -0.572587       -15.5809 
  74   2.0000      -0.568109       -15.4590 
  75   2.0000      -0.566377       -15.4119 
  76   2.0000      -0.566131       -15.4052 
  77   2.0000      -0.565311       -15.3829 
  78   2.0000      -0.558093       -15.1865 
  79   2.0000      -0.553157       -15.0522 
  80   2.0000      -0.550657       -14.9841 
  81   2.0000      -0.549297       -14.9471 
  82   2.0000      -0.545157       -14.8345 
  83   2.0000      -0.543130       -14.7793 
  84   2.0000      -0.542850       -14.7717 
  85   2.0000      -0.540004       -14.6943 
  86   2.0000      -0.538576       -14.6554 
  87   2.0000      -0.536971       -14.6117 
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 1420   0.0000       2.842815        77.3569 
 1421   0.0000       2.854435        77.6731 
 1422   0.0000       2.865790        77.9821 
 1423   0.0000       2.873023        78.1789 
 1424   0.0000       2.878203        78.3199 
 1425   0.0000       2.895444        78.7890 
 1426   0.0000       2.918743        79.4230 
 1427   0.0000       2.939861        79.9977 
 1428   0.0000       2.967405        80.7472 
 1429   0.0000       2.975680        80.9724 
 1430   0.0000       2.993270        81.4510 
 1431   0.0000       3.003229        81.7220 
 1432   0.0000       3.027485        82.3821 
 1433   0.0000       3.050108        82.9977 
 1434   0.0000       3.079506        83.7976 
 1435   0.0000       3.106726        84.5383 
 1436   0.0000       3.135904        85.3323 
 1437   0.0000       3.141527        85.4853 
 1438   0.0000       3.167416        86.1898 
 1439   0.0000       3.169239        86.2394 
 1440   0.0000       3.181820        86.5817 
 1441   0.0000       3.183677        86.6322 
 1442   0.0000       3.196659        86.9855 
 1443   0.0000       3.214376        87.4676 
 1444   0.0000       3.219123        87.5968 
 1445   0.0000       3.225011        87.7570 
 1446   0.0000       3.231253        87.9269 
 1447   0.0000       3.235843        88.0518 
 1448   0.0000       3.236328        88.0650 
 1449   0.0000       3.245829        88.3235 
 1450   0.0000       3.249833        88.4324 
 1451   0.0000       3.256677        88.6187 
 1452   0.0000       3.260834        88.7318 
 1453   0.0000       3.270841        89.0041 
 1454   0.0000       3.273542        89.0776 
 1455   0.0000       3.281971        89.3070 
 1456   0.0000       3.283567        89.3504 
 1457   0.0000       3.285434        89.4012 
 1458   0.0000       3.291773        89.5737 
 1459   0.0000       3.295023        89.6621 
 1460   0.0000       3.299309        89.7788 
 1461   0.0000       3.302377        89.8622 
 1462   0.0000       3.304605        89.9229 
 1463   0.0000       3.305377        89.9439 
 1464   0.0000       3.311583        90.1127 
 1465   0.0000       3.317080        90.2623 
 1466   0.0000       3.319003        90.3147 
 1467   0.0000       3.320563        90.3571 
 1468   0.0000       3.324300        90.4588 
 1469   0.0000       3.326872        90.5288 
 1470   0.0000       3.329724        90.6064 
 1471   0.0000       3.334053        90.7242 
 1472   0.0000       3.339310        90.8672 
 1473   0.0000       3.342155        90.9447 
 1474   0.0000       3.343786        90.9890 
 1475   0.0000       3.344489        91.0082 
 1476   0.0000       3.347162        91.0809 
 1477   0.0000       3.352396        91.2233 
 1478   0.0000       3.357246        91.3553 
 1479   0.0000       3.359007        91.4032 
 1480   0.0000       3.362699        91.5037 
 1481   0.0000       3.365678        91.5848 
 1482   0.0000       3.370462        91.7149 
 1483   0.0000       3.371732        91.7495 
 1484   0.0000       3.376008        91.8659 
 1485   0.0000       3.377595        91.9090 
 1486   0.0000       3.379452        91.9596 
 1487   0.0000       3.386411        92.1489 
 1488   0.0000       3.387516        92.1790 
 1489   0.0000       3.389238        92.2259 
 1490   0.0000       3.390698        92.2656 
 1491   0.0000       3.392989        92.3279 
 1492   0.0000       3.398374        92.4744 
 1493   0.0000       3.400348        92.5282 
 1494   0.0000       3.401165        92.5504 
 1495   0.0000       3.403907        92.6250 
 1496   0.0000       3.408141        92.7402 
 1497   0.0000       3.412041        92.8464 
 1498   0.0000       3.415862        92.9503 
 1499   0.0000       3.417810        93.0033 
 1500   0.0000       3.420228        93.0691 
 1501   0.0000       3.423441        93.1566 
 1502   0.0000       3.429519        93.3220 
 1503   0.0000       3.431599        93.3786 
 1504   0.0000       3.434006        93.4441 
 1505   0.0000       3.437546        93.5404 
 1506   0.0000       3.439249        93.5867 
 1507   0.0000       3.441057        93.6359 
 1508   0.0000       3.444925        93.7412 
 1509   0.0000       3.447959        93.8237 
 1510   0.0000       3.449137        93.8558 
 1511   0.0000       3.452404        93.9447 
 1512   0.0000       3.457071        94.0717 
 1513   0.0000       3.461620        94.1955 
 1514   0.0000       3.461974        94.2051 
 1515   0.0000       3.463848        94.2561 
 1516   0.0000       3.467519        94.3560 
 1517   0.0000       3.468873        94.3928 
 1518   0.0000       3.476136        94.5905 
 1519   0.0000       3.478906        94.6658 
 1520   0.0000       3.479727        94.6882 
 1521   0.0000       3.482097        94.7527 
 1522   0.0000       3.485806        94.8536 
 1523   0.0000       3.487171        94.8908 
 1524   0.0000       3.489628        94.9576 
 1525   0.0000       3.492821        95.0445 
 1526   0.0000       3.494452        95.0889 
 1527   0.0000       3.497365        95.1681 
 1528   0.0000       3.499342        95.2219 
 1529   0.0000       3.500849        95.2629 
 1530   0.0000       3.503341        95.3308 
 1531   0.0000       3.504310        95.3571 
 1532   0.0000       3.509111        95.4878 
 1533   0.0000       3.510831        95.5346 
 1534   0.0000       3.516805        95.6971 
 1535   0.0000       3.521686        95.8300 
 1536   0.0000       3.522235        95.8449 
 1537   0.0000       3.525267        95.9274 
 1538   0.0000       3.526461        95.9599 
 1539   0.0000       3.527739        95.9947 
 1540   0.0000       3.529053        96.0304 
 1541   0.0000       3.532517        96.1247 
 1542   0.0000       3.540247        96.3350 
 1543   0.0000       3.541500        96.3691 
 1544   0.0000       3.543445        96.4220 
 1545   0.0000       3.544343        96.4465 
 1546   0.0000       3.546701        96.5106 
 1547   0.0000       3.559175        96.8501 
 1548   0.0000       3.561795        96.9214 
 1549   0.0000       3.565439        97.0205 
 1550   0.0000       3.568218        97.0962 
 1551   0.0000       3.568414        97.1015 
 1552   0.0000       3.571893        97.1962 
 1553   0.0000       3.580092        97.4193 
 1554   0.0000       3.582659        97.4891 
 1555   0.0000       3.585637        97.5701 
 1556   0.0000       3.587675        97.6256 
 1557   0.0000       3.592377        97.7535 
 1558   0.0000       3.595914        97.8498 
 1559   0.0000       3.601143        97.9921 
 1560   0.0000       3.603233        98.0490 
 1561   0.0000       3.605472        98.1099 
 1562   0.0000       3.607162        98.1559 
 1563   0.0000       3.609492        98.2193 
 1564   0.0000       3.611591        98.2764 
 1565   0.0000       3.616567        98.4118 
 1566   0.0000       3.617928        98.4488 
 1567   0.0000       3.619392        98.4887 
 1568   0.0000       3.622869        98.5833 
 1569   0.0000       3.625416        98.6526 
 1570   0.0000       3.628511        98.7368 
 1571   0.0000       3.630288        98.7852 
 1572   0.0000       3.632730        98.8516 
 1573   0.0000       3.634602        98.9026 
 1574   0.0000       3.636264        98.9478 
 1575   0.0000       3.638410        99.0062 
 1576   0.0000       3.640169        99.0540 
 1577   0.0000       3.644927        99.1835 
 1578   0.0000       3.646892        99.2370 
 1579   0.0000       3.651084        99.3511 
 1580   0.0000       3.652616        99.3927 
 1581   0.0000       3.654289        99.4383 
 1582   0.0000       3.655652        99.4753 
 1583   0.0000       3.656823        99.5072 
 1584   0.0000       3.660621        99.6106 
 1585   0.0000       3.663045        99.6765 
 1586   0.0000       3.666559        99.7721 
 1587   0.0000       3.668532        99.8258 
 1588   0.0000       3.670479        99.8788 
 1589   0.0000       3.673963        99.9736 
 1590   0.0000       3.679036       100.1117 
 1591   0.0000       3.680768       100.1588 
 1592   0.0000       3.683894       100.2438 
 1593   0.0000       3.687695       100.3473 
 1594   0.0000       3.689140       100.3866 
 1595   0.0000       3.690550       100.4250 
 1596   0.0000       3.692768       100.4853 
 1597   0.0000       3.695392       100.5567 
 1598   0.0000       3.697289       100.6084 
 1599   0.0000       3.699751       100.6753 
 1600   0.0000       3.703569       100.7792 
 1601   0.0000       3.706772       100.8664 
 1602   0.0000       3.708286       100.9076 
 1603   0.0000       3.712906       101.0333 
 1604   0.0000       3.713757       101.0565 
 1605   0.0000       3.715946       101.1160 
 1606   0.0000       3.719144       101.2030 
 1607   0.0000       3.720068       101.2282 
 1608   0.0000       3.725497       101.3759 
 1609   0.0000       3.729363       101.4811 
 1610   0.0000       3.731666       101.5438 
 1611   0.0000       3.733415       101.5914 
 1612   0.0000       3.735012       101.6348 
 1613   0.0000       3.736127       101.6652 
 1614   0.0000       3.739611       101.7600 
 1615   0.0000       3.742034       101.8259 
 1616   0.0000       3.748905       102.0129 
 1617   0.0000       3.755601       102.1951 
 1618   0.0000       3.755753       102.1992 
 1619   0.0000       3.761008       102.3422 
 1620   0.0000       3.763073       102.3984 
 1621   0.0000       3.769999       102.5869 
 1622   0.0000       3.771552       102.6292 
 1623   0.0000       3.773551       102.6835 
 1624   0.0000       3.779105       102.8347 
 1625   0.0000       3.781904       102.9109 
 1626   0.0000       3.782467       102.9262 
 1627   0.0000       3.784553       102.9829 
 1628   0.0000       3.786869       103.0459 
 1629   0.0000       3.789428       103.1156 
 1630   0.0000       3.792208       103.1912 
 1631   0.0000       3.796517       103.3085 
 1632   0.0000       3.796818       103.3167 
 1633   0.0000       3.805141       103.5431 
 1634   0.0000       3.805307       103.5477 
 1635   0.0000       3.808952       103.6468 
 1636   0.0000       3.813039       103.7581 
 1637   0.0000       3.813293       103.7650 
 1638   0.0000       3.816286       103.8464 
 1639   0.0000       3.820023       103.9481 
 1640   0.0000       3.821613       103.9914 
 1641   0.0000       3.825554       104.0986 
 1642   0.0000       3.829991       104.2193 
 1643   0.0000       3.830598       104.2359 
 1644   0.0000       3.832558       104.2892 
 1645   0.0000       3.835299       104.3638 
 1646   0.0000       3.838261       104.4444 
 1647   0.0000       3.840206       104.4973 
 1648   0.0000       3.847633       104.6994 
 1649   0.0000       3.848164       104.7139 
 1650   0.0000       3.851940       104.8166 
 1651   0.0000       3.855735       104.9199 
 1652   0.0000       3.858206       104.9871 
 1653   0.0000       3.860912       105.0608 
 1654   0.0000       3.863049       105.1189 
 1655   0.0000       3.866990       105.2261 
 1656   0.0000       3.868907       105.2783 
 1657   0.0000       3.871851       105.3584 
 1658   0.0000       3.872937       105.3880 
 1659   0.0000       3.875812       105.4662 
 1660   0.0000       3.880782       105.6014 
 1661   0.0000       3.882138       105.6383 
 1662   0.0000       3.884877       105.7129 
 1663   0.0000       3.890739       105.8724 
 1664   0.0000       3.893058       105.9355 
 1665   0.0000       3.895642       106.0058 
 1666   0.0000       3.896476       106.0285 
 1667   0.0000       3.899072       106.0991 
 1668   0.0000       3.901000       106.1516 
 1669   0.0000       3.903645       106.2236 
 1670   0.0000       3.904369       106.2433 
 1671   0.0000       3.905954       106.2864 
 1672   0.0000       3.909679       106.3878 
 1673   0.0000       3.913891       106.5024 
 1674   0.0000       3.914881       106.5293 
 1675   0.0000       3.917497       106.6005 
 1676   0.0000       3.920258       106.6756 
 1677   0.0000       3.920596       106.6848 
 1678   0.0000       3.922701       106.7421 
 1679   0.0000       3.924261       106.7846 
 1680   0.0000       3.925856       106.8280 
 1681   0.0000       3.928125       106.8897 
 1682   0.0000       3.930810       106.9628 
 1683   0.0000       3.932429       107.0068 
 1684   0.0000       3.934998       107.0767 
 1685   0.0000       3.935261       107.0839 
 1686   0.0000       3.936692       107.1228 
 1687   0.0000       3.938049       107.1598 
 1688   0.0000       3.940027       107.2136 
 1689   0.0000       3.941725       107.2598 
 1690   0.0000       3.942156       107.2715 
 1691   0.0000       3.945535       107.3635 
 1692   0.0000       3.947214       107.4092 
 1693   0.0000       3.948860       107.4540 
 1694   0.0000       3.949159       107.4621 
 1695   0.0000       3.951208       107.5178 
 1696   0.0000       3.953330       107.5756 
 1697   0.0000       3.953814       107.5887 
 1698   0.0000       3.956248       107.6550 
 1699   0.0000       3.957375       107.6856 
 1700   0.0000       3.960383       107.7675 
 1701   0.0000       3.961936       107.8098 
 1702   0.0000       3.964211       107.8717 
 1703   0.0000       3.967629       107.9647 
 1704   0.0000       3.968786       107.9962 
 1705   0.0000       3.970339       108.0384 
 1706   0.0000       3.974078       108.1402 
 1707   0.0000       3.975702       108.1844 
 1708   0.0000       3.977230       108.2259 
 1709   0.0000       3.979893       108.2984 
 1710   0.0000       3.980140       108.3051 
 1711   0.0000       3.981120       108.3318 
 1712   0.0000       3.984310       108.4186 
 1713   0.0000       3.986719       108.4841 
 1714   0.0000       3.988677       108.5374 
 1715   0.0000       3.991147       108.6046 
 1716   0.0000       3.992760       108.6485 
 1717   0.0000       3.994622       108.6992 
 1718   0.0000       3.995084       108.7118 
 1719   0.0000       3.997651       108.7816 
 1720   0.0000       3.999197       108.8237 
 1721   0.0000       4.000629       108.8627 
 1722   0.0000       4.003064       108.9289 
 1723   0.0000       4.005888       109.0058 
 1724   0.0000       4.007071       109.0379 
 1725   0.0000       4.008171       109.0679 
 1726   0.0000       4.010604       109.1341 
 1727   0.0000       4.013445       109.2114 
 1728   0.0000       4.015520       109.2679 
 1729   0.0000       4.017500       109.3217 
 1730   0.0000       4.019122       109.3659 
 1731   0.0000       4.021444       109.4291 
 1732   0.0000       4.024078       109.5007 
 1733   0.0000       4.024310       109.5070 
 1734   0.0000       4.025798       109.5475 
 1735   0.0000       4.029323       109.6434 
 1736   0.0000       4.032697       109.7353 
 1737   0.0000       4.033952       109.7694 
 1738   0.0000       4.034190       109.7759 
 1739   0.0000       4.036297       109.8332 
 1740   0.0000       4.039297       109.9149 
 1741   0.0000       4.041728       109.9810 
 1742   0.0000       4.046122       110.1006 
 1743   0.0000       4.046636       110.1146 
 1744   0.0000       4.047570       110.1400 
 1745   0.0000       4.050191       110.2113 
 1746   0.0000       4.050646       110.2237 
 1747   0.0000       4.052870       110.2842 
 1748   0.0000       4.053417       110.2991 
 1749   0.0000       4.055697       110.3611 
 1750   0.0000       4.057383       110.4070 
 1751   0.0000       4.059365       110.4609 
 1752   0.0000       4.061203       110.5110 
 1753   0.0000       4.062893       110.5569 
 1754   0.0000       4.064234       110.5934 
 1755   0.0000       4.066047       110.6428 
 1756   0.0000       4.068338       110.7051 
 1757   0.0000       4.071412       110.7887 
 1758   0.0000       4.073308       110.8403 
 1759   0.0000       4.073831       110.8546 
 1760   0.0000       4.074908       110.8839 
 1761   0.0000       4.076370       110.9237 
 1762   0.0000       4.077876       110.9646 
 1763   0.0000       4.081641       111.0671 
 1764   0.0000       4.084150       111.1354 
 1765   0.0000       4.085779       111.1797 
 1766   0.0000       4.086567       111.2012 
 1767   0.0000       4.088680       111.2586 
 1768   0.0000       4.090641       111.3120 
 1769   0.0000       4.092492       111.3624 
 1770   0.0000       4.095749       111.4510 
 1771   0.0000       4.096474       111.4707 
 1772   0.0000       4.099114       111.5426 
 1773   0.0000       4.101502       111.6075 
 1774   0.0000       4.103149       111.6523 
 1775   0.0000       4.104144       111.6794 
 1776   0.0000       4.104642       111.6930 
 1777   0.0000       4.106378       111.7402 
 1778   0.0000       4.108695       111.8033 
 1779   0.0000       4.113584       111.9363 
 1780   0.0000       4.115740       111.9950 
 1781   0.0000       4.116744       112.0223 
 1782   0.0000       4.117003       112.0293 
 1783   0.0000       4.120568       112.1263 
 1784   0.0000       4.123001       112.1926 
 1785   0.0000       4.126323       112.2830 
 1786   0.0000       4.128175       112.3334 
 1787   0.0000       4.129112       112.3589 
 1788   0.0000       4.130930       112.4083 
 1789   0.0000       4.134815       112.5140 
 1790   0.0000       4.135492       112.5325 
 1791   0.0000       4.137772       112.5945 
 1792   0.0000       4.143414       112.7480 
 1793   0.0000       4.144974       112.7905 
 1794   0.0000       4.147834       112.8683 
 1795   0.0000       4.149287       112.9078 
 1796   0.0000       4.152191       112.9869 
 1797   0.0000       4.154955       113.0621 
 1798   0.0000       4.156294       113.0985 
 1799   0.0000       4.158688       113.1636 
 1800   0.0000       4.162482       113.2669 
 1801   0.0000       4.163849       113.3041 
 1802   0.0000       4.165354       113.3451 
 1803   0.0000       4.166213       113.3684 
 1804   0.0000       4.171110       113.5017 
 1805   0.0000       4.172575       113.5415 
 1806   0.0000       4.176986       113.6616 
 1807   0.0000       4.179028       113.7171 
 1808   0.0000       4.181250       113.7776 
 1809   0.0000       4.183336       113.8344 
 1810   0.0000       4.185605       113.8961 
 1811   0.0000       4.187986       113.9609 
 1812   0.0000       4.192018       114.0706 
 1813   0.0000       4.193864       114.1209 
 1814   0.0000       4.198529       114.2478 
 1815   0.0000       4.200080       114.2900 
 1816   0.0000       4.205512       114.4378 
 1817   0.0000       4.207660       114.4962 
 1818   0.0000       4.208837       114.5283 
 1819   0.0000       4.211762       114.6079 
 1820   0.0000       4.216892       114.7475 
 1821   0.0000       4.218325       114.7865 
 1822   0.0000       4.223821       114.9360 
 1823   0.0000       4.224033       114.9418 
 1824   0.0000       4.225100       114.9708 
 1825   0.0000       4.231409       115.1425 
 1826   0.0000       4.234923       115.2381 
 1827   0.0000       4.238219       115.3278 
 1828   0.0000       4.239173       115.3538 
 1829   0.0000       4.241609       115.4200 
 1830   0.0000       4.244026       115.4858 
 1831   0.0000       4.246389       115.5501 
 1832   0.0000       4.248823       115.6163 
 1833   0.0000       4.255622       115.8014 
 1834   0.0000       4.256703       115.8308 
 1835   0.0000       4.258454       115.8784 
 1836   0.0000       4.260214       115.9263 
 1837   0.0000       4.263973       116.0286 
 1838   0.0000       4.270399       116.2035 
 1839   0.0000       4.273038       116.2753 
 1840   0.0000       4.274827       116.3240 
 1841   0.0000       4.277763       116.4039 
 1842   0.0000       4.281792       116.5135 
 1843   0.0000       4.283594       116.5625 
 1844   0.0000       4.286033       116.6289 
 1845   0.0000       4.290219       116.7428 
 1846   0.0000       4.294494       116.8591 
 1847   0.0000       4.295708       116.8922 
 1848   0.0000       4.300982       117.0357 
 1849   0.0000       4.303500       117.1042 
 1850   0.0000       4.305208       117.1507 
 1851   0.0000       4.308461       117.2392 
 1852   0.0000       4.310930       117.3064 
 1853   0.0000       4.314494       117.4033 
 1854   0.0000       4.317089       117.4740 
 1855   0.0000       4.324615       117.6787 
 1856   0.0000       4.330147       117.8293 
 1857   0.0000       4.332251       117.8866 
 1858   0.0000       4.334214       117.9399 
 1859   0.0000       4.340052       118.0988 
 1860   0.0000       4.342033       118.1527 
 1861   0.0000       4.348533       118.3296 
 1862   0.0000       4.350527       118.3839 
 1863   0.0000       4.353926       118.4764 
 1864   0.0000       4.357710       118.5793 
 1865   0.0000       4.361203       118.6744 
 1866   0.0000       4.361856       118.6921 
 1867   0.0000       4.370802       118.9356 
 1868   0.0000       4.374931       119.0479 
 1869   0.0000       4.379522       119.1728 
 1870   0.0000       4.384082       119.2969 
 1871   0.0000       4.391514       119.4992 
 1872   0.0000       4.395036       119.5950 
 1873   0.0000       4.399662       119.7209 
 1874   0.0000       4.404155       119.8431 
 1875   0.0000       4.406828       119.9159 
 1876   0.0000       4.413967       120.1102 
 1877   0.0000       4.414430       120.1227 
 1878   0.0000       4.425789       120.4318 
 1879   0.0000       4.428930       120.5173 
 1880   0.0000       4.432844       120.6238 
 1881   0.0000       4.434747       120.6756 
 1882   0.0000       4.441947       120.8715 
 1883   0.0000       4.449148       121.0675 
 1884   0.0000       4.455936       121.2522 
 1885   0.0000       4.462348       121.4267 
 1886   0.0000       4.470385       121.6454 
 1887   0.0000       4.475063       121.7727 
 1888   0.0000       4.480966       121.9333 
 1889   0.0000       4.490558       122.1943 
 1890   0.0000       4.499245       122.4307 
 1891   0.0000       4.505637       122.6046 
 1892   0.0000       4.509006       122.6963 
 1893   0.0000       4.516148       122.8906 
 1894   0.0000       4.519594       122.9844 
 1895   0.0000       4.530540       123.2823 
 1896   0.0000       4.534090       123.3789 
 1897   0.0000       4.538746       123.5055 
 1898   0.0000       4.541534       123.5814 
 1899   0.0000       4.544940       123.6741 
 1900   0.0000       4.550890       123.8360 
 1901   0.0000       4.556322       123.9838 
 1902   0.0000       4.566333       124.2562 
 1903   0.0000       4.574398       124.4757 
 1904   0.0000       4.580050       124.6295 
 1905   0.0000       4.580712       124.6475 
 1906   0.0000       4.586239       124.7979 
 1907   0.0000       4.594679       125.0276 
 1908   0.0000       4.597559       125.1059 
 1909   0.0000       4.601600       125.2159 
 1910   0.0000       4.604525       125.2955 
 1911   0.0000       4.624649       125.8431 
 1912   0.0000       4.630342       125.9980 
 1913   0.0000       4.647264       126.4585 
 1914   0.0000       4.652103       126.5902 
 1915   0.0000       4.658837       126.7734 
 1916   0.0000       4.659420       126.7893 
 1917   0.0000       4.660625       126.8220 
 1918   0.0000       4.664836       126.9366 
 1919   0.0000       4.667632       127.0127 
 1920   0.0000       4.670825       127.0996 
 1921   0.0000       4.678258       127.3019 
 1922   0.0000       4.682472       127.4165 
 1923   0.0000       4.684670       127.4764 
 1924   0.0000       4.686544       127.5273 
 1925   0.0000       4.687657       127.5576 
 1926   0.0000       4.691912       127.6734 
 1927   0.0000       4.692635       127.6931 
 1928   0.0000       4.695491       127.7708 
 1929   0.0000       4.699441       127.8783 
 1930   0.0000       4.702510       127.9618 
 1931   0.0000       4.706546       128.0716 
 1932   0.0000       4.709986       128.1652 
 1933   0.0000       4.712501       128.2337 
 1934   0.0000       4.716982       128.3556 
 1935   0.0000       4.718966       128.4096 
 1936   0.0000       4.723616       128.5361 
 1937   0.0000       4.726784       128.6223 
 1938   0.0000       4.730055       128.7113 
 1939   0.0000       4.733081       128.7937 
 1940   0.0000       4.737319       128.9090 
 1941   0.0000       4.740618       128.9988 
 1942   0.0000       4.741546       129.0240 
 1943   0.0000       4.743015       129.0640 
 1944   0.0000       4.745090       129.1205 
 1945   0.0000       4.748973       129.2261 
 1946   0.0000       4.750455       129.2665 
 1947   0.0000       4.752289       129.3164 
 1948   0.0000       4.755135       129.3938 
 1949   0.0000       4.758002       129.4718 
 1950   0.0000       4.760957       129.5522 
 1951   0.0000       4.762141       129.5844 
 1952   0.0000       4.762808       129.6026 
 1953   0.0000       4.767073       129.7186 
 1954   0.0000       4.769711       129.7904 
 1955   0.0000       4.772203       129.8582 
 1956   0.0000       4.773618       129.8967 
 1957   0.0000       4.774609       129.9237 
 1958   0.0000       4.777273       129.9962 
 1959   0.0000       4.779459       130.0557 
 1960   0.0000       4.781453       130.1099 
 1961   0.0000       4.783689       130.1708 
 1962   0.0000       4.784647       130.1969 
 1963   0.0000       4.786567       130.2491 
 1964   0.0000       4.788373       130.2983 
 1965   0.0000       4.790930       130.3678 
 1966   0.0000       4.792327       130.4059 
 1967   0.0000       4.797125       130.5364 
 1968   0.0000       4.798860       130.5836 
 1969   0.0000       4.801573       130.6575 
 1970   0.0000       4.803114       130.6994 
 1971   0.0000       4.805247       130.7574 
 1972   0.0000       4.807249       130.8119 
 1973   0.0000       4.808993       130.8594 
 1974   0.0000       4.811590       130.9300 
 1975   0.0000       4.812567       130.9566 
 1976   0.0000       4.814950       131.0215 
 1977   0.0000       4.818255       131.1114 
 1978   0.0000       4.820485       131.1721 
 1979   0.0000       4.823345       131.2499 
 1980   0.0000       4.824452       131.2800 
 1981   0.0000       4.825924       131.3201 
 1982   0.0000       4.827533       131.3639 
 1983   0.0000       4.828378       131.3868 
 1984   0.0000       4.832480       131.4985 
 1985   0.0000       4.834342       131.5491 
 1986   0.0000       4.836798       131.6160 
 1987   0.0000       4.839171       131.6805 
 1988   0.0000       4.847334       131.9027 
 1989   0.0000       4.848999       131.9480 
 1990   0.0000       4.851750       132.0228 
 1991   0.0000       4.853783       132.0782 
 1992   0.0000       4.855082       132.1135 
 1993   0.0000       4.857744       132.1859 
 1994   0.0000       4.863353       132.3386 
 1995   0.0000       4.865829       132.4059 
 1996   0.0000       4.868263       132.4722 
 1997   0.0000       4.873089       132.6035 
 1998   0.0000       4.874344       132.6376 
 1999   0.0000       4.880536       132.8061 
 2000   0.0000       4.881546       132.8336 
 2001   0.0000       4.885144       132.9315 
 2002   0.0000       4.886859       132.9782 
 2003   0.0000       4.890525       133.0780 
 2004   0.0000       4.895783       133.2210 
 2005   0.0000       4.900249       133.3426 
 2006   0.0000       4.903394       133.4281 
 2007   0.0000       4.907896       133.5506 
 2008   0.0000       4.913545       133.7044 
 2009   0.0000       4.917177       133.8032 
 2010   0.0000       4.920477       133.8930 
 2011   0.0000       4.923429       133.9733 
 2012   0.0000       4.925977       134.0427 
 2013   0.0000       4.930290       134.1600 
 2014   0.0000       4.933095       134.2363 
 2015   0.0000       4.938268       134.3771 
 2016   0.0000       4.942684       134.4973 
 2017   0.0000       4.942967       134.5050 
 2018   0.0000       4.947089       134.6171 
 2019   0.0000       4.952146       134.7548 
 2020   0.0000       4.954066       134.8070 
 2021   0.0000       4.954586       134.8211 
 2022   0.0000       4.958490       134.9274 
 2023   0.0000       4.963980       135.0768 
 2024   0.0000       4.968099       135.1888 
 2025   0.0000       4.974169       135.3540 
 2026   0.0000       4.976082       135.4061 
 2027   0.0000       4.978977       135.4848 
 2028   0.0000       4.982903       135.5917 
 2029   0.0000       4.985450       135.6610 
 2030   0.0000       4.990548       135.7997 
 2031   0.0000       4.992258       135.8463 
 2032   0.0000       4.993076       135.8685 
 2033   0.0000       4.998160       136.0068 
 2034   0.0000       5.000093       136.0594 
 2035   0.0000       5.002813       136.1335 
 2036   0.0000       5.008834       136.2973 
 2037   0.0000       5.012288       136.3913 
 2038   0.0000       5.018851       136.5699 
 2039   0.0000       5.020319       136.6098 
 2040   0.0000       5.028380       136.8292 
 2041   0.0000       5.030699       136.8923 
 2042   0.0000       5.038563       137.1063 
 2043   0.0000       5.043751       137.2475 
 2044   0.0000       5.048441       137.3751 
 2045   0.0000       5.053017       137.4996 
 2046   0.0000       5.058726       137.6549 
 2047   0.0000       5.065363       137.8355 
 2048   0.0000       5.068993       137.9343 
 2049   0.0000       5.070627       137.9788 
 2050   0.0000       5.072690       138.0349 
 2051   0.0000       5.073809       138.0654 
 2052   0.0000       5.081267       138.2683 
 2053   0.0000       5.085679       138.3884 
 2054   0.0000       5.094147       138.6188 
 2055   0.0000       5.099559       138.7660 
 2056   0.0000       5.102162       138.8369 
 2057   0.0000       5.103000       138.8597 
 2058   0.0000       5.104444       138.8990 
 2059   0.0000       5.110765       139.0710 
 2060   0.0000       5.113980       139.1585 
 2061   0.0000       5.115953       139.2122 
 2062   0.0000       5.120129       139.3258 
 2063   0.0000       5.120697       139.3413 
 2064   0.0000       5.125156       139.4626 
 2065   0.0000       5.129358       139.5769 
 2066   0.0000       5.130665       139.6125 
 2067   0.0000       5.137536       139.7995 
 2068   0.0000       5.139001       139.8393 
 2069   0.0000       5.143048       139.9495 
 2070   0.0000       5.147399       140.0679 
 2071   0.0000       5.150202       140.1441 
 2072   0.0000       5.157997       140.3562 
 2073   0.0000       5.161169       140.4425 
 2074   0.0000       5.162339       140.4744 
 2075   0.0000       5.169330       140.6646 
 2076   0.0000       5.172665       140.7554 
 2077   0.0000       5.175062       140.8206 
 2078   0.0000       5.177691       140.8921 
 2079   0.0000       5.181152       140.9863 
 2080   0.0000       5.189819       141.2221 
 2081   0.0000       5.196001       141.3904 
 2082   0.0000       5.201159       141.5307 
 2083   0.0000       5.209870       141.7678 
 2084   0.0000       5.218714       142.0084 
 2085   0.0000       5.218797       142.0107 
 2086   0.0000       5.224307       142.1606 
 2087   0.0000       5.229040       142.2894 
 2088   0.0000       5.236131       142.4824 
 2089   0.0000       5.240972       142.6141 
 2090   0.0000       5.242352       142.6516 
 2091   0.0000       5.247608       142.7947 
 2092   0.0000       5.256857       143.0464 
 2093   0.0000       5.259081       143.1069 
 2094   0.0000       5.266104       143.2980 
 2095   0.0000       5.268880       143.3735 
 2096   0.0000       5.270493       143.4174 
 2097   0.0000       5.275257       143.5470 
 2098   0.0000       5.280278       143.6837 
 2099   0.0000       5.281971       143.7298 
 2100   0.0000       5.287140       143.8704 
 2101   0.0000       5.296263       144.1187 
 2102   0.0000       5.300866       144.2439 
 2103   0.0000       5.303314       144.3105 
 2104   0.0000       5.306660       144.4015 
 2105   0.0000       5.318617       144.7269 
 2106   0.0000       5.330015       145.0371 
 2107   0.0000       5.333758       145.1389 
 2108   0.0000       5.339153       145.2857 
 2109   0.0000       5.342492       145.3766 
 2110   0.0000       5.352311       145.6438 
 2111   0.0000       5.360429       145.8647 
 2112   0.0000       5.366495       146.0298 
 2113   0.0000       5.369878       146.1218 
 2114   0.0000       5.378618       146.3596 
 2115   0.0000       5.385453       146.5456 
 2116   0.0000       5.399935       146.9397 
 2117   0.0000       5.409540       147.2011 
 2118   0.0000       5.432494       147.8257 
 2119   0.0000       5.444271       148.1461 
 2120   0.0000       5.446715       148.2126 
 2121   0.0000       5.467567       148.7801 
 2122   0.0000       5.469549       148.8340 
 2123   0.0000       5.477645       149.0543 
 2124   0.0000       5.495322       149.5353 
 2125   0.0000       5.503930       149.7695 
 2126   0.0000       5.512178       149.9940 
 2127   0.0000       5.519915       150.2045 
 2128   0.0000       5.548257       150.9757 
 2129   0.0000       5.561675       151.3409 
 2130   0.0000       5.575602       151.7199 
 2131   0.0000       5.585948       152.0014 
 2132   0.0000       5.597143       152.3060 
 2133   0.0000       5.620268       152.9353 
 2134   0.0000       5.627221       153.1245 
 2135   0.0000       5.634143       153.3128 
 2136   0.0000       5.649052       153.7185 
 2137   0.0000       5.654281       153.8608 
 2138   0.0000       5.659839       154.0120 
 2139   0.0000       5.663079       154.1002 
 2140   0.0000       5.669204       154.2669 
 2141   0.0000       5.675570       154.4401 
 2142   0.0000       5.682447       154.6272 
 2143   0.0000       5.686463       154.7365 
 2144   0.0000       5.692658       154.9051 
 2145   0.0000       5.704850       155.2369 
 2146   0.0000       5.711416       155.4155 
 2147   0.0000       5.720790       155.6706 
 2148   0.0000       5.722359       155.7133 
 2149   0.0000       5.728570       155.8823 
 2150   0.0000       5.729806       155.9160 
 2151   0.0000       5.734284       156.0378 
 2152   0.0000       5.743370       156.2851 
 2153   0.0000       5.746076       156.3587 
 2154   0.0000       5.757629       156.6730 
 2155   0.0000       5.765413       156.8849 
 2156   0.0000       5.767708       156.9473 
 2157   0.0000       5.774514       157.1325 
 2158   0.0000       5.781871       157.3327 
 2159   0.0000       5.788617       157.5163 
 2160   0.0000       5.796205       157.7228 
 2161   0.0000       5.804616       157.9516 
 2162   0.0000       5.819475       158.3560 
 2163   0.0000       5.827850       158.5839 
 2164   0.0000       5.832878       158.7207 
 2165   0.0000       5.844583       159.0392 
 2166   0.0000       5.864863       159.5910 
 2167   0.0000       5.870929       159.7561 
 2168   0.0000       5.875527       159.8812 
 2169   0.0000       5.896783       160.4596 
 2170   0.0000       5.899267       160.5272 
 2171   0.0000       5.905710       160.7025 
 2172   0.0000       5.909861       160.8155 
 2173   0.0000       5.929155       161.3405 
 2174   0.0000       5.935005       161.4997 
 2175   0.0000       5.946455       161.8113 
 2176   0.0000       5.950543       161.9225 
 2177   0.0000       5.967721       162.3899 
 2178   0.0000       5.969389       162.4353 
 2179   0.0000       5.979238       162.7033 
 2180   0.0000       5.980817       162.7463 
 2181   0.0000       5.986141       162.8912 
 2182   0.0000       5.989842       162.9919 
 2183   0.0000       5.991025       163.0241 
 2184   0.0000       5.994087       163.1074 
 2185   0.0000       5.998403       163.2249 
 2186   0.0000       6.000737       163.2883 
 2187   0.0000       6.001933       163.3209 
 2188   0.0000       6.010881       163.5644 
 2189   0.0000       6.013466       163.6347 
 2190   0.0000       6.019128       163.7888 
 2191   0.0000       6.025186       163.9537 
 2192   0.0000       6.026599       163.9921 
 2193   0.0000       6.029698       164.0764 
 2194   0.0000       6.031339       164.1211 
 2195   0.0000       6.034594       164.2097 
 2196   0.0000       6.037634       164.2924 
 2197   0.0000       6.041126       164.3874 
 2198   0.0000       6.042462       164.4238 
 2199   0.0000       6.045905       164.5174 
 2200   0.0000       6.049372       164.6118 
 2201   0.0000       6.053848       164.7336 
 2202   0.0000       6.059518       164.8879 
 2203   0.0000       6.064086       165.0122 
 2204   0.0000       6.068253       165.1255 
 2205   0.0000       6.069952       165.1718 
 2206   0.0000       6.071914       165.2252 
 2207   0.0000       6.074515       165.2960 
 2208   0.0000       6.078174       165.3955 
 2209   0.0000       6.082701       165.5187 
 2210   0.0000       6.085483       165.5944 
 2211   0.0000       6.093243       165.8056 
 2212   0.0000       6.095829       165.8759 
 2213   0.0000       6.099397       165.9730 
 2214   0.0000       6.108448       166.2193 
 2215   0.0000       6.113594       166.3594 
 2216   0.0000       6.116864       166.4483 
 2217   0.0000       6.121663       166.5789 
 2218   0.0000       6.129852       166.8018 
 2219   0.0000       6.134651       166.9323 
 2220   0.0000       6.138861       167.0469 
 2221   0.0000       6.144355       167.1964 
 2222   0.0000       6.148073       167.2976 
 2223   0.0000       6.152043       167.4056 
 2224   0.0000       6.154719       167.4784 
 2225   0.0000       6.159155       167.5991 
 2226   0.0000       6.160609       167.6387 
 2227   0.0000       6.167989       167.8395 
 2228   0.0000       6.178827       168.1344 
 2229   0.0000       6.184085       168.2775 
 2230   0.0000       6.192235       168.4993 
 2231   0.0000       6.194131       168.5509 
 2232   0.0000       6.197429       168.6406 
 2233   0.0000       6.211370       169.0200 
 2234   0.0000       6.213268       169.0716 
 2235   0.0000       6.215534       169.1333 
 2236   0.0000       6.257662       170.2797 
 2237   0.0000       6.261102       170.3732 
 2238   0.0000       6.265679       170.4978 
 2239   0.0000       6.272398       170.6806 
 2240   0.0000       6.276878       170.8025 
 2241   0.0000       6.282353       170.9515 
 2242   0.0000       6.295530       171.3101 
 2243   0.0000       6.297167       171.3546 
 2244   0.0000       6.307088       171.6246 
 2245   0.0000       6.318749       171.9419 
 2246   0.0000       6.321082       172.0054 
 2247   0.0000       6.324333       172.0939 
 2248   0.0000       6.334337       172.3661 
 2249   0.0000       6.341610       172.5640 
 2250   0.0000       6.355997       172.9555 
 2251   0.0000       6.363612       173.1627 
 2252   0.0000       6.365866       173.2240 
 2253   0.0000       6.370089       173.3389 
 2254   0.0000       6.375315       173.4811 
 2255   0.0000       6.377139       173.5308 
 2256   0.0000       6.383200       173.6957 
 2257   0.0000       6.383476       173.7032 
 2258   0.0000       6.385683       173.7633 
 2259   0.0000       6.393130       173.9659 
 2260   0.0000       6.396365       174.0539 
 2261   0.0000       6.401219       174.1860 
 2262   0.0000       6.404177       174.2665 
 2263   0.0000       6.415471       174.5738 
 2264   0.0000       6.416036       174.5892 
 2265   0.0000       6.428254       174.9217 
 2266   0.0000       6.432549       175.0385 
 2267   0.0000       6.438069       175.1888 
 2268   0.0000       6.443172       175.3276 
 2269   0.0000       6.472523       176.1263 
 2270   0.0000       6.484204       176.4442 
 2271   0.0000       6.487349       176.5297 
 2272   0.0000       6.495034       176.7389 
 2273   0.0000       6.505468       177.0228 
 2274   0.0000       6.510490       177.1595 
 2275   0.0000       6.517055       177.3381 
 2276   0.0000       6.519128       177.3945 
 2277   0.0000       6.523126       177.5033 
 2278   0.0000       6.524968       177.5534 
 2279   0.0000       6.532688       177.7635 
 2280   0.0000       6.535301       177.8346 
 2281   0.0000       6.541479       178.0027 
 2282   0.0000       6.543543       178.0589 
 2283   0.0000       6.549809       178.2294 
 2284   0.0000       6.553089       178.3186 
 2285   0.0000       6.557824       178.4475 
 2286   0.0000       6.562298       178.5692 
 2287   0.0000       6.564505       178.6293 
 2288   0.0000       6.567004       178.6973 
 2289   0.0000       6.572203       178.8387 
 2290   0.0000       6.574656       178.9055 
 2291   0.0000       6.575893       178.9391 
 2292   0.0000       6.578206       179.0021 
 2293   0.0000       6.581306       179.0864 
 2294   0.0000       6.582991       179.1323 
 2295   0.0000       6.586050       179.2155 
 2296   0.0000       6.589444       179.3079 
 2297   0.0000       6.590877       179.3469 
 2298   0.0000       6.591807       179.3722 
 2299   0.0000       6.592516       179.3915 
 2300   0.0000       6.593266       179.4119 
 2301   0.0000       6.594786       179.4532 
 2302   0.0000       6.597941       179.5391 
 2303   0.0000       6.604889       179.7282 
 2304   0.0000       6.606988       179.7853 
 2305   0.0000       6.612291       179.9296 
 2306   0.0000       6.612975       179.9482 
 2307   0.0000       6.616257       180.0375 
 2308   0.0000       6.618109       180.0879 
 2309   0.0000       6.619317       180.1208 
 2310   0.0000       6.621397       180.1774 
 2311   0.0000       6.623617       180.2378 
 2312   0.0000       6.624167       180.2527 
 2313   0.0000       6.627966       180.3561 
 2314   0.0000       6.629883       180.4083 
 2315   0.0000       6.631170       180.4433 
 2316   0.0000       6.631588       180.4547 
 2317   0.0000       6.633454       180.5055 
 2318   0.0000       6.634811       180.5424 
 2319   0.0000       6.637452       180.6142 
 2320   0.0000       6.640287       180.6914 
 2321   0.0000       6.642721       180.7576 
 2322   0.0000       6.643636       180.7825 
 2323   0.0000       6.644358       180.8022 
 2324   0.0000       6.644956       180.8184 
 2325   0.0000       6.649295       180.9365 
 2326   0.0000       6.650823       180.9781 
 2327   0.0000       6.652205       181.0157 
 2328   0.0000       6.653186       181.0424 
 2329   0.0000       6.655890       181.1160 
 2330   0.0000       6.656970       181.1454 
 2331   0.0000       6.658335       181.1825 
 2332   0.0000       6.661791       181.2766 
 2333   0.0000       6.661894       181.2794 
 2334   0.0000       6.662913       181.3071 
 2335   0.0000       6.664039       181.3377 
 2336   0.0000       6.665252       181.3707 
 2337   0.0000       6.666329       181.4000 
 2338   0.0000       6.668233       181.4519 
 2339   0.0000       6.669535       181.4873 
 2340   0.0000       6.670516       181.5140 
 2341   0.0000       6.671808       181.5491 
 2342   0.0000       6.673603       181.5980 
 2343   0.0000       6.677119       181.6936 
 2344   0.0000       6.678530       181.7320 
 2345   0.0000       6.680691       181.7908 
 2346   0.0000       6.682716       181.8459 
 2347   0.0000       6.683649       181.8713 
 2348   0.0000       6.685330       181.9171 
 2349   0.0000       6.687016       181.9630 
 2350   0.0000       6.690028       182.0449 
 2351   0.0000       6.692194       182.1039 
 2352   0.0000       6.693375       182.1360 
 2353   0.0000       6.694932       182.1784 
 2354   0.0000       6.697083       182.2369 
 2355   0.0000       6.697778       182.2558 
 2356   0.0000       6.698675       182.2802 
 2357   0.0000       6.700496       182.3298 
 2358   0.0000       6.702453       182.3830 
 2359   0.0000       6.703448       182.4101 
 2360   0.0000       6.704498       182.4387 
 2361   0.0000       6.705714       182.4718 
 2362   0.0000       6.707299       182.5149 
 2363   0.0000       6.708577       182.5497 
 2364   0.0000       6.711223       182.6217 
 2365   0.0000       6.712834       182.6655 
 2366   0.0000       6.715261       182.7315 
 2367   0.0000       6.716027       182.7524 
 2368   0.0000       6.718277       182.8136 
 2369   0.0000       6.721073       182.8897 
 2370   0.0000       6.725225       183.0027 
 2371   0.0000       6.729893       183.1297 
 2372   0.0000       6.730643       183.1501 
 2373   0.0000       6.732373       183.1972 
 2374   0.0000       6.733265       183.2215 
 2375   0.0000       6.738539       183.3650 
 2376   0.0000       6.739301       183.3857 
 2377   0.0000       6.741650       183.4496 
 2378   0.0000       6.743461       183.4989 
 2379   0.0000       6.745914       183.5657 
 2380   0.0000       6.748566       183.6378 
 2381   0.0000       6.751980       183.7307 
 2382   0.0000       6.753164       183.7629 
 2383   0.0000       6.755297       183.8210 
 2384   0.0000       6.755910       183.8377 
 2385   0.0000       6.756930       183.8654 
 2386   0.0000       6.760379       183.9593 
 2387   0.0000       6.762718       184.0229 
 2388   0.0000       6.765985       184.1118 
 2389   0.0000       6.770859       184.2444 
 2390   0.0000       6.772416       184.2868 
 2391   0.0000       6.775041       184.3582 
 2392   0.0000       6.778039       184.4398 
 2393   0.0000       6.779717       184.4855 
 2394   0.0000       6.781326       184.5293 
 2395   0.0000       6.782888       184.5718 
 2396   0.0000       6.784877       184.6259 
 2397   0.0000       6.785654       184.6470 
 2398   0.0000       6.788897       184.7353 
 2399   0.0000       6.790564       184.7806 
 2400   0.0000       6.794280       184.8818 
 2401   0.0000       6.794958       184.9002 
 2402   0.0000       6.797970       184.9822 
 2403   0.0000       6.804541       185.1610 
 2404   0.0000       6.805658       185.1914 
 2405   0.0000       6.806968       185.2270 
 2406   0.0000       6.808529       185.2695 
 2407   0.0000       6.814080       185.4205 
 2408   0.0000       6.814997       185.4455 
 2409   0.0000       6.815108       185.4485 
 2410   0.0000       6.819009       185.5547 
 2411   0.0000       6.819473       185.5673 
 2412   0.0000       6.824625       185.7075 
 2413   0.0000       6.826706       185.7641 
 2414   0.0000       6.827432       185.7839 
 2415   0.0000       6.830016       185.8542 
 2416   0.0000       6.833506       185.9491 
 2417   0.0000       6.834273       185.9700 
 2418   0.0000       6.838822       186.0938 
 2419   0.0000       6.842284       186.1880 
 2420   0.0000       6.843599       186.2238 
 2421   0.0000       6.847454       186.3287 
 2422   0.0000       6.849103       186.3736 
 2423   0.0000       6.852135       186.4561 
 2424   0.0000       6.855774       186.5551 
 2425   0.0000       6.856852       186.5844 
 2426   0.0000       6.858475       186.6286 
 2427   0.0000       6.860041       186.6712 
 2428   0.0000       6.861174       186.7020 
 2429   0.0000       6.863249       186.7585 
 2430   0.0000       6.863997       186.7788 
 2431   0.0000       6.869489       186.9283 
 2432   0.0000       6.871549       186.9844 
 2433   0.0000       6.877100       187.1354 
 2434   0.0000       6.878041       187.1610 
 2435   0.0000       6.880793       187.2359 
 2436   0.0000       6.885431       187.3621 
 2437   0.0000       6.888197       187.4374 
 2438   0.0000       6.889589       187.4752 
 2439   0.0000       6.891323       187.5224 
 2440   0.0000       6.896175       187.6544 
 2441   0.0000       6.897265       187.6841 
 2442   0.0000       6.900440       187.7705 
 2443   0.0000       6.902496       187.8265 
 2444   0.0000       6.905769       187.9155 
 2445   0.0000       6.908174       187.9810 
 2446   0.0000       6.908908       188.0009 
 2447   0.0000       6.914659       188.1574 
 2448   0.0000       6.916789       188.2154 
 2449   0.0000       6.918261       188.2555 
 2450   0.0000       6.922746       188.3775 
 2451   0.0000       6.927417       188.5046 
 2452   0.0000       6.929524       188.5619 
 2453   0.0000       6.932766       188.6502 
 2454   0.0000       6.933667       188.6747 
 2455   0.0000       6.935341       188.7202 
 2456   0.0000       6.939334       188.8289 
 2457   0.0000       6.942674       188.9198 
 2458   0.0000       6.947470       189.0503 
 2459   0.0000       6.951652       189.1641 
 2460   0.0000       6.954431       189.2397 
 2461   0.0000       6.959373       189.3742 
 2462   0.0000       6.962636       189.4630 
 2463   0.0000       6.971676       189.7089 
 2464   0.0000       6.974321       189.7809 
 2465   0.0000       6.975450       189.8116 
 2466   0.0000       6.976696       189.8456 
 2467   0.0000       6.983845       190.0401 
 2468   0.0000       6.985403       190.0825 
 2469   0.0000       6.986899       190.1232 
 2470   0.0000       6.997771       190.4190 
 2471   0.0000       6.999998       190.4796 
 2472   0.0000       7.003254       190.5682 
 2473   0.0000       7.006902       190.6675 
 2474   0.0000       7.010211       190.7576 
 2475   0.0000       7.013722       190.8531 
 2476   0.0000       7.025256       191.1669 
 2477   0.0000       7.031901       191.3478 
 2478   0.0000       7.042689       191.6413 
 2479   0.0000       7.045824       191.7266 
 2480   0.0000       7.048510       191.7997 
 2481   0.0000       7.057573       192.0463 
 2482   0.0000       7.072533       192.4534 
 2483   0.0000       7.083691       192.7570 
 2484   0.0000       7.085215       192.7985 
 2485   0.0000       7.092630       193.0003 
 2486   0.0000       7.106470       193.3769 
 2487   0.0000       7.117063       193.6651 
 2488   0.0000       7.136257       194.1874 
 2489   0.0000       7.148425       194.5185 
 2490   0.0000       7.155060       194.6991 
 2491   0.0000       7.166492       195.0102 
 2492   0.0000       7.176534       195.2834 
 2493   0.0000       7.187291       195.5761 
 2494   0.0000       7.201621       195.9661 
 2495   0.0000       7.203822       196.0260 
 2496   0.0000       7.210095       196.1967 
 2497   0.0000       7.220089       196.4686 
 2498   0.0000       7.229577       196.7268 
 2499   0.0000       7.238433       196.9678 
 2500   0.0000       7.241386       197.0481 
 2501   0.0000       7.247142       197.2048 
 2502   0.0000       7.260398       197.5655 
 2503   0.0000       7.265203       197.6962 
 2504   0.0000       7.271453       197.8663 
 2505   0.0000       7.272454       197.8935 
 2506   0.0000       7.274230       197.9419 
 2507   0.0000       7.279397       198.0825 
 2508   0.0000       7.286963       198.2884 
 2509   0.0000       7.287642       198.3068 
 2510   0.0000       7.293480       198.4657 
 2511   0.0000       7.296948       198.5601 
 2512   0.0000       7.301907       198.6950 
 2513   0.0000       7.308476       198.8738 
 2514   0.0000       7.312353       198.9792 
 2515   0.0000       7.324671       199.3144 
 2516   0.0000       7.327360       199.3876 
 2517   0.0000       7.333273       199.5485 
 2518   0.0000       7.342962       199.8122 
 2519   0.0000       7.349029       199.9773 
 2520   0.0000       7.350642       200.0211 
 2521   0.0000       7.357890       200.2184 
 2522   0.0000       7.359657       200.2664 
 2523   0.0000       7.360792       200.2973 
 2524   0.0000       7.367208       200.4719 
 2525   0.0000       7.372153       200.6065 
 2526   0.0000       7.376267       200.7184 
 2527   0.0000       7.383739       200.9218 
 2528   0.0000       7.393182       201.1787 
 2529   0.0000       7.396683       201.2740 
 2530   0.0000       7.398900       201.3343 
 2531   0.0000       7.404986       201.4999 
 2532   0.0000       7.408106       201.5848 
 2533   0.0000       7.412694       201.7097 
 2534   0.0000       7.414208       201.7508 
 2535   0.0000       7.419690       201.9000 
 2536   0.0000       7.421744       201.9559 
 2537   0.0000       7.424263       202.0245 
 2538   0.0000       7.426452       202.0840 
 2539   0.0000       7.434179       202.2943 
 2540   0.0000       7.436705       202.3630 
 2541   0.0000       7.444204       202.5671 
 2542   0.0000       7.449007       202.6978 
 2543   0.0000       7.449701       202.7167 
 2544   0.0000       7.459063       202.9714 
 2545   0.0000       7.467965       203.2137 
 2546   0.0000       7.471435       203.3081 
 2547   0.0000       7.474309       203.3863 
 2548   0.0000       7.479206       203.5196 
 2549   0.0000       7.484429       203.6617 
 2550   0.0000       7.489144       203.7900 
 2551   0.0000       7.494425       203.9337 
 2552   0.0000       7.497556       204.0189 
 2553   0.0000       7.501975       204.1391 
 2554   0.0000       7.518657       204.5930 
 2555   0.0000       7.521179       204.6617 
 2556   0.0000       7.535184       205.0428 
 2557   0.0000       7.536998       205.0921 
 2558   0.0000       7.548848       205.4146 
 2559   0.0000       7.587256       206.4597 
 2560   0.0000       7.593835       206.6388 
 2561   0.0000       7.601382       206.8441 
 2562   0.0000       7.604296       206.9234 
 2563   0.0000       7.634590       207.7478 
 2564   0.0000       7.658738       208.4049 
 2565   0.0000       7.709934       209.7980 
 2566   0.0000       7.765041       211.2975 
 2567   0.0000       7.838962       213.3090 
 2568   0.0000       8.088274       220.0931 
 2569   0.0000       8.091637       220.1846 
 2570   0.0000       8.109405       220.6681 
 2571   0.0000       8.110666       220.7024 
 2572   0.0000       8.120648       220.9741 
 2573   0.0000       8.138061       221.4479 
 2574   0.0000       8.140760       221.5213 
 2575   0.0000       8.150507       221.7866 
 2576   0.0000       8.165201       222.1864 
 2577   0.0000       8.172662       222.3894 
 2578   0.0000       8.187232       222.7859 
 2579   0.0000       8.192331       222.9247 
 2580   0.0000       8.200241       223.1399 
 2581   0.0000       8.209427       223.3899 
 2582   0.0000       8.211350       223.4422 
 2583   0.0000       8.212360       223.4697 
 2584   0.0000       8.216144       223.5727 
 2585   0.0000       8.219720       223.6699 
 2586   0.0000       8.227089       223.8705 
 2587   0.0000       8.238710       224.1867 
 2588   0.0000       8.241074       224.2510 
 2589   0.0000       8.241499       224.2626 
 2590   0.0000       8.249845       224.4897 
 2591   0.0000       8.257206       224.6900 
 2592   0.0000       8.263237       224.8541 
 2593   0.0000       8.272671       225.1108 
 2594   0.0000       8.291911       225.6344 
 2595   0.0000       8.317568       226.3325 
 2596   0.0000       8.347018       227.1339 
 2597   0.0000       8.362780       227.5628 
 2598   0.0000       8.372903       227.8383 
 2599   0.0000       8.511710       231.6154 
 2600   0.0000      13.047059       355.0285 
 2601   0.0000      13.095324       356.3419 
 2602   0.0000      13.104633       356.5952 
 2603   0.0000      13.158218       358.0533 
 2604   0.0000      13.171182       358.4061 
 2605   0.0000      13.187739       358.8566 
 2606   0.0000      13.266180       360.9911 
 2607   0.0000      13.385066       364.2262 
 2608   0.0000      13.406061       364.7975 
 2609   0.0000      13.460407       366.2763 
 2610   0.0000      13.507914       367.5690 
 2611   0.0000      13.528942       368.1412 
 2612   0.0000      13.535380       368.3164 
 2613   0.0000      13.671026       372.0075 
 2614   0.0000      13.683194       372.3386 
 2615   0.0000      13.705014       372.9324 
 2616   0.0000      13.738446       373.8421 
 2617   0.0000      13.769800       374.6953 
 2618   0.0000      13.818608       376.0234 
 2619   0.0000      13.896487       378.1426 
 2620   0.0000      13.916261       378.6807 
 2621   0.0000      13.926536       378.9603 
 2622   0.0000      14.078120       383.0851 
 2623   0.0000      14.332323       390.0023 
 2624   0.0000      14.397762       391.7830 
 2625   0.0000      14.506702       394.7474 
 2626   0.0000      14.629473       398.0882 
 2627   0.0000      14.785071       402.3222 
 2628   0.0000      15.058808       409.7710 
 2629   0.0000      15.129881       411.7050 
 2630   0.0000      15.379063       418.4856 
 2631   0.0000      15.683236       426.7625 
 2632   0.0000      15.804935       430.0741 
 2633   0.0000      16.072357       437.3511 
 2634   0.0000      16.716325       454.8743 
 2635   0.0000      17.143707       466.5040 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.334548
   1 H :    0.177113
   2 H :    0.179939
   3 C :   -0.119406
   4 H :    0.125613
   5 H :    0.237312
   6 C :   -0.264657
   7 H :    0.158927
   8 H :    0.149913
   9 C :   -0.152969
  10 H :    0.230772
  11 H :    0.192763
  12 O :   -0.614113
  13 H :    0.299246
  14 O :   -0.454284
  15 H :    0.155376
  16 O :   -0.624911
  17 H :    0.300838
  18 H :    0.307308
  19 O :   -0.392032
  20 H :    0.230638
  21 H :    0.182116
  22 O :   -0.604681
  23 H :    0.246887
  24 H :    0.315591
  25 O :   -0.553568
  26 H :    0.206499
  27 H :    0.341431
  28 O :   -0.574563
  29 H :    0.272107
  30 H :    0.291986
  31 O :   -0.579669
  32 H :    0.286933
  33 H :    0.264345
  34 O :   -0.638909
  35 H :    0.278045
  36 H :    0.324311
  37 O :   -0.529065
  38 H :    0.261527
  39 H :    0.295345
  40 O :   -0.630980
  41 H :    0.310482
  42 H :    0.303137
  43 O :   -0.560582
  44 H :    0.301647
  45 H :    0.256499
  46 O :   -0.532008
  47 H :    0.237691
  48 H :    0.306837
  49 O :   -0.481514
  50 H :    0.308040
  51 H :    0.169623
  52 O :   -0.618226
  53 H :    0.323895
  54 H :    0.277042
  55 O :   -0.555597
  56 H :    0.340722
  57 H :    0.241062
  58 O :   -0.538555
  59 H :    0.244348
  60 H :    0.295409
  61 O :   -0.515951
  62 H :    0.262839
  63 H :    0.217443
  64 O :   -0.605605
  65 H :    0.290961
  66 H :    0.309594
  67 O :   -0.558317
  68 H :    0.282689
  69 H :    0.283207
  70 O :   -0.521562
  71 H :    0.274758
  72 H :    0.257768
  73 O :   -0.505113
  74 H :    0.289968
  75 H :    0.220955
  76 O :   -0.615469
  77 H :    0.329104
  78 H :    0.299822
  79 O :   -0.555337
  80 H :    0.301231
  81 H :    0.280922
  82 O :   -0.558666
  83 H :    0.327047
  84 H :    0.282703
  85 O :   -0.608316
  86 H :    0.308658
  87 H :    0.279041
  88 O :   -0.575725
  89 H :    0.320318
  90 H :    0.277554
  91 O :   -0.477121
  92 H :    0.222642
  93 H :    0.301739
  94 O :   -0.592247
  95 H :    0.277971
  96 H :    0.321452
  97 O :   -0.687661
  98 H :    0.332549
  99 H :    0.339735
 100 O :   -0.530724
 101 H :    0.287981
 102 H :    0.248004
 103 O :   -0.619439
 104 H :    0.348482
 105 H :    0.275639
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.678515
   1 H :    0.174893
   2 H :    0.150185
   3 C :   -0.429988
   4 H :    0.186976
   5 H :    0.153415
   6 C :   -0.348028
   7 H :    0.175536
   8 H :    0.195370
   9 C :   -0.665272
  10 H :    0.155893
  11 H :    0.138021
  12 O :    0.320778
  13 H :   -0.051461
  14 O :    0.352518
  15 H :   -0.068963
  16 O :    0.249326
  17 H :   -0.149547
  18 H :   -0.114883
  19 O :    0.348726
  20 H :   -0.167481
  21 H :   -0.125622
  22 O :    0.228838
  23 H :   -0.132824
  24 H :   -0.129196
  25 O :    0.355359
  26 H :   -0.188303
  27 H :   -0.186194
  28 O :    0.332491
  29 H :   -0.188552
  30 H :   -0.136562
  31 O :    0.182472
  32 H :   -0.124392
  33 H :   -0.059571
  34 O :    0.127110
  35 H :   -0.145960
  36 H :   -0.073854
  37 O :    0.290148
  38 H :   -0.135032
  39 H :   -0.088111
  40 O :    0.178248
  41 H :   -0.123188
  42 H :   -0.132602
  43 O :    0.233181
  44 H :   -0.121713
  45 H :   -0.147716
  46 O :    0.215027
  47 H :   -0.077420
  48 H :   -0.117519
  49 O :    0.244980
  50 H :   -0.090321
  51 H :   -0.187400
  52 O :    0.198960
  53 H :   -0.104891
  54 H :   -0.132540
  55 O :    0.276721
  56 H :   -0.044275
  57 H :   -0.148599
  58 O :    0.247069
  59 H :   -0.164949
  60 H :   -0.108602
  61 O :    0.209414
  62 H :   -0.126749
  63 H :   -0.148754
  64 O :    0.242803
  65 H :   -0.116111
  66 H :   -0.078562
  67 O :    0.238834
  68 H :   -0.141387
  69 H :   -0.093514
  70 O :    0.246570
  71 H :   -0.118809
  72 H :   -0.113956
  73 O :    0.237318
  74 H :   -0.116414
  75 H :   -0.085849
  76 O :    0.229383
  77 H :   -0.070276
  78 H :   -0.094549
  79 O :    0.256330
  80 H :   -0.090988
  81 H :   -0.100455
  82 O :    0.258236
  83 H :   -0.025855
  84 H :   -0.106113
  85 O :    0.146150
  86 H :   -0.033192
  87 H :   -0.169798
  88 O :    0.233143
  89 H :   -0.044672
  90 H :   -0.106867
  91 O :    0.272800
  92 H :   -0.206565
  93 H :   -0.011324
  94 O :    0.191252
  95 H :   -0.130371
  96 H :   -0.083926
  97 O :    0.117439
  98 H :   -0.087126
  99 H :   -0.100849
 100 O :    0.338734
 101 H :   -0.057276
 102 H :   -0.211003
 103 O :    0.209891
 104 H :   -0.065948
 105 H :   -0.113238
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.574207  s :     2.574207
      pz      :     0.879408  p :     2.521399
      px      :     0.746891
      py      :     0.895101
      dz2     :     0.146026  d :     1.076718
      dxz     :     0.222244
      dyz     :     0.167933
      dx2y2   :     0.261767
      dxy     :     0.278749
      f0      :     0.049483  f :     0.506190
      f+1     :     0.046297
      f-1     :     0.055199
      f+2     :     0.052533
      f-2     :     0.066859
      f+3     :     0.157187
      f-3     :     0.078634
  1 H s       :     0.663577  s :     0.663577
      pz      :     0.044921  p :     0.136837
      px      :     0.040520
      py      :     0.051396
      dz2     :     0.004821  d :     0.024694
      dxz     :     0.003223
      dyz     :     0.006173
      dx2y2   :     0.005517
      dxy     :     0.004960
  2 H s       :     0.665340  s :     0.665340
      pz      :     0.072734  p :     0.154740
      px      :     0.040415
      py      :     0.041590
      dz2     :     0.009457  d :     0.029734
      dxz     :     0.008062
      dyz     :     0.008435
      dx2y2   :     0.001979
      dxy     :     0.001802
  3 C s       :     2.566839  s :     2.566839
      pz      :     0.847783  p :     2.617406
      px      :     0.860342
      py      :     0.909280
      dz2     :     0.211828  d :     0.884674
      dxz     :     0.112124
      dyz     :     0.173232
      dx2y2   :     0.210886
      dxy     :     0.176605
      f0      :     0.030303  f :     0.361069
      f+1     :     0.036601
      f-1     :     0.074153
      f+2     :     0.050833
      f-2     :     0.042266
      f+3     :     0.066271
      f-3     :     0.060643
  4 H s       :     0.642370  s :     0.642370
      pz      :     0.063887  p :     0.143560
      px      :     0.041240
      py      :     0.038433
      dz2     :     0.009108  d :     0.027094
      dxz     :     0.007305
      dyz     :     0.007203
      dx2y2   :     0.001852
      dxy     :     0.001625
  5 H s       :     0.654352  s :     0.654352
      pz      :     0.041740  p :     0.161258
      px      :     0.070690
      py      :     0.048828
      dz2     :     0.002556  d :     0.030975
      dxz     :     0.008956
      dyz     :     0.001188
      dx2y2   :     0.009200
      dxy     :     0.009075
  6 C s       :     2.587966  s :     2.587966
      pz      :     0.859912  p :     2.600833
      px      :     0.884853
      py      :     0.856068
      dz2     :     0.188576  d :     0.823127
      dxz     :     0.158745
      dyz     :     0.082859
      dx2y2   :     0.217188
      dxy     :     0.175759
      f0      :     0.041457  f :     0.336103
      f+1     :     0.040561
      f-1     :     0.038741
      f+2     :     0.059324
      f-2     :     0.028148
      f+3     :     0.056464
      f-3     :     0.071408
  7 H s       :     0.641755  s :     0.641755
      pz      :     0.070620  p :     0.153746
      px      :     0.042397
      py      :     0.040729
      dz2     :     0.010072  d :     0.028963
      dxz     :     0.008454
      dyz     :     0.008111
      dx2y2   :     0.001705
      dxy     :     0.000620
  8 H s       :     0.652076  s :     0.652076
      pz      :     0.034581  p :     0.129251
      px      :     0.034449
      py      :     0.060222
      dz2     :     0.003156  d :     0.023302
      dxz     :     0.000768
      dyz     :     0.006110
      dx2y2   :     0.006617
      dxy     :     0.006650
  9 C s       :     2.576464  s :     2.576464
      pz      :     0.826855  p :     2.533169
      px      :     0.878757
      py      :     0.827557
      dz2     :     0.208276  d :     1.072800
      dxz     :     0.225888
      dyz     :     0.147340
      dx2y2   :     0.280467
      dxy     :     0.210829
      f0      :     0.060073  f :     0.482838
      f+1     :     0.041680
      f-1     :     0.073561
      f+2     :     0.095224
      f-2     :     0.066706
      f+3     :     0.058724
      f-3     :     0.086871
 10 H s       :     0.679731  s :     0.679731
      pz      :     0.063091  p :     0.138296
      px      :     0.043320
      py      :     0.031885
      dz2     :     0.008273  d :     0.026079
      dxz     :     0.007578
      dyz     :     0.006629
      dx2y2   :     0.002560
      dxy     :     0.001038
 11 H s       :     0.672411  s :     0.672411
      pz      :     0.042778  p :     0.158534
      px      :     0.045785
      py      :     0.069971
      dz2     :     0.004906  d :     0.031034
      dxz     :     0.002311
      dyz     :     0.008493
      dx2y2   :     0.007715
      dxy     :     0.007609
 12 O s       :     3.085752  s :     3.085752
      pz      :     1.243673  p :     4.145979
      px      :     1.468641
      py      :     1.433664
      dz2     :     0.112825  d :     0.359635
      dxz     :     0.055385
      dyz     :     0.060980
      dx2y2   :     0.072953
      dxy     :     0.057492
      f0      :     0.009677  f :     0.087856
      f+1     :     0.007332
      f-1     :     0.023059
      f+2     :     0.012908
      f-2     :     0.014732
      f+3     :     0.006076
      f-3     :     0.014073
 13 H s       :     0.556646  s :     0.556646
      pz      :     0.190022  p :     0.396084
      px      :     0.114421
      py      :     0.091641
      dz2     :     0.030079  d :     0.098732
      dxz     :     0.028961
      dyz     :     0.027981
      dx2y2   :     0.006701
      dxy     :     0.005010
 14 O s       :     3.070474  s :     3.070474
      pz      :     1.393233  p :     4.150619
      px      :     1.383562
      py      :     1.373823
      dz2     :     0.026661  d :     0.345220
      dxz     :     0.096806
      dyz     :     0.045683
      dx2y2   :     0.095341
      dxy     :     0.080730
      f0      :     0.010334  f :     0.081170
      f+1     :     0.006035
      f-1     :     0.006137
      f+2     :     0.015101
      f-2     :     0.007737
      f+3     :     0.022757
      f-3     :     0.013068
 15 H s       :     0.590656  s :     0.590656
      pz      :     0.150835  p :     0.373032
      px      :     0.087905
      py      :     0.134292
      dz2     :     0.032105  d :     0.105276
      dxz     :     0.017030
      dyz     :     0.026153
      dx2y2   :     0.014674
      dxy     :     0.015314
 16 O s       :     3.187721  s :     3.187721
      pz      :     1.361581  p :     4.437634
      px      :     1.563387
      py      :     1.512667
      dz2     :     0.040449  d :     0.105558
      dxz     :     0.008890
      dyz     :     0.014441
      dx2y2   :     0.021952
      dxy     :     0.019827
      f0      :     0.005954  f :     0.019761
      f+1     :     0.000805
      f-1     :     0.004253
      f+2     :     0.000515
      f-2     :     0.002820
      f+3     :     0.002687
      f-3     :     0.002726
 17 H s       :     0.602545  s :     0.602545
      pz      :     0.234621  p :     0.450154
      px      :     0.105690
      py      :     0.109843
      dz2     :     0.031201  d :     0.096848
      dxz     :     0.030682
      dyz     :     0.031589
      dx2y2   :     0.001580
      dxy     :     0.001798
 18 H s       :     0.604072  s :     0.604072
      pz      :     0.090258  p :     0.413318
      px      :     0.155328
      py      :     0.167732
      dz2     :     0.016320  d :     0.097494
      dxz     :     0.013073
      dyz     :     0.015916
      dx2y2   :     0.029028
      dxy     :     0.023157
 19 O s       :     3.151983  s :     3.151983
      pz      :     1.275961  p :     4.396940
      px      :     1.641963
      py      :     1.479015
      dz2     :     0.021402  d :     0.084085
      dxz     :     0.004053
      dyz     :     0.040481
      dx2y2   :     0.015511
      dxy     :     0.002638
      f0      :     0.001684  f :     0.018266
      f+1     :     0.001218
      f-1     :     0.008092
      f+2     :     0.005533
      f-2     :     0.000200
      f+3     :     0.000491
      f-3     :     0.001048
 20 H s       :     0.640332  s :     0.640332
      pz      :     0.149927  p :     0.414876
      px      :     0.131359
      py      :     0.133590
      dz2     :     0.029669  d :     0.112273
      dxz     :     0.034645
      dyz     :     0.034159
      dx2y2   :     0.005974
      dxy     :     0.007826
 21 H s       :     0.636960  s :     0.636960
      pz      :     0.108183  p :     0.385346
      px      :     0.122118
      py      :     0.155046
      dz2     :     0.024752  d :     0.103315
      dxz     :     0.018785
      dyz     :     0.025256
      dx2y2   :     0.015322
      dxy     :     0.019201
 22 O s       :     3.187714  s :     3.187714
      pz      :     1.577366  p :     4.454647
      px      :     1.313645
      py      :     1.563636
      dz2     :     0.020865  d :     0.109988
      dxz     :     0.028081
      dyz     :     0.008898
      dx2y2   :     0.020597
      dxy     :     0.031547
      f0      :     0.001463  f :     0.018814
      f+1     :     0.002682
      f-1     :     0.001544
      f+2     :     0.001289
      f-2     :     0.004665
      f+3     :     0.001041
      f-3     :     0.006131
 23 H s       :     0.615604  s :     0.615604
      pz      :     0.150212  p :     0.421442
      px      :     0.139708
      py      :     0.131522
      dz2     :     0.022239  d :     0.095778
      dxz     :     0.020311
      dyz     :     0.014837
      dx2y2   :     0.018107
      dxy     :     0.020284
 24 H s       :     0.610417  s :     0.610417
      pz      :     0.112516  p :     0.420812
      px      :     0.171235
      py      :     0.137062
      dz2     :     0.008922  d :     0.097967
      dxz     :     0.027302
      dyz     :     0.006967
      dx2y2   :     0.025728
      dxy     :     0.029048
 25 O s       :     3.134491  s :     3.134491
      pz      :     1.475216  p :     4.367216
      px      :     1.356854
      py      :     1.535146
      dz2     :     0.028135  d :     0.123305
      dxz     :     0.036727
      dyz     :     0.012046
      dx2y2   :     0.015810
      dxy     :     0.030588
      f0      :     0.003198  f :     0.019628
      f+1     :     0.005234
      f-1     :     0.002021
      f+2     :     0.002106
      f-2     :     0.002889
      f+3     :     0.001973
      f-3     :     0.002207
 26 H s       :     0.640677  s :     0.640677
      pz      :     0.177058  p :     0.433379
      px      :     0.133132
      py      :     0.123189
      dz2     :     0.033355  d :     0.114247
      dxz     :     0.025525
      dyz     :     0.023892
      dx2y2   :     0.015196
      dxy     :     0.016279
 27 H s       :     0.599459  s :     0.599459
      pz      :     0.128255  p :     0.483073
      px      :     0.194219
      py      :     0.160599
      dz2     :     0.010757  d :     0.103662
      dxz     :     0.025776
      dyz     :     0.011801
      dx2y2   :     0.029987
      dxy     :     0.025341
 28 O s       :     3.142333  s :     3.142333
      pz      :     1.356559  p :     4.396303
      px      :     1.516179
      py      :     1.523565
      dz2     :     0.019379  d :     0.108123
      dxz     :     0.022687
      dyz     :     0.031004
      dx2y2   :     0.004816
      dxy     :     0.030238
      f0      :     0.004171  f :     0.020750
      f+1     :     0.000610
      f-1     :     0.004530
      f+2     :     0.001187
      f-2     :     0.006422
      f+3     :     0.001651
      f-3     :     0.002179
 29 H s       :     0.622413  s :     0.622413
      pz      :     0.199032  p :     0.459248
      px      :     0.118806
      py      :     0.141409
      dz2     :     0.033454  d :     0.106891
      dxz     :     0.028058
      dyz     :     0.031029
      dx2y2   :     0.006453
      dxy     :     0.007897
 30 H s       :     0.611052  s :     0.611052
      pz      :     0.117939  p :     0.427797
      px      :     0.151152
      py      :     0.158706
      dz2     :     0.019302  d :     0.097713
      dxz     :     0.015021
      dyz     :     0.017985
      dx2y2   :     0.024712
      dxy     :     0.020693
 31 O s       :     3.213086  s :     3.213086
      pz      :     1.646863  p :     4.489452
      px      :     1.540282
      py      :     1.302306
      dz2     :     0.013463  d :     0.097600
      dxz     :     0.008366
      dyz     :     0.018082
      dx2y2   :     0.016099
      dxy     :     0.041590
      f0      :     0.001421  f :     0.017390
      f+1     :     0.000940
      f-1     :     0.002532
      f+2     :     0.000890
      f-2     :     0.002064
      f+3     :     0.007168
      f-3     :     0.002375
 32 H s       :     0.614223  s :     0.614223
      pz      :     0.111920  p :     0.413490
      px      :     0.138315
      py      :     0.163255
      dz2     :     0.008748  d :     0.096678
      dxz     :     0.011017
      dyz     :     0.023693
      dx2y2   :     0.025247
      dxy     :     0.027973
 33 H s       :     0.618659  s :     0.618659
      pz      :     0.109209  p :     0.351280
      px      :     0.121354
      py      :     0.120716
      dz2     :     0.011721  d :     0.089633
      dxz     :     0.010974
      dyz     :     0.020656
      dx2y2   :     0.020795
      dxy     :     0.025485
 34 O s       :     3.237737  s :     3.237737
      pz      :     1.524413  p :     4.547526
      px      :     1.677187
      py      :     1.345925
      dz2     :     0.016352  d :     0.070370
      dxz     :     0.006745
      dyz     :     0.021601
      dx2y2   :     0.020689
      dxy     :     0.004982
      f0      :     0.002299  f :     0.017257
      f+1     :     0.001736
      f-1     :     0.004998
      f+2     :     0.002655
      f-2     :     0.001818
      f+3     :     0.001456
      f-3     :     0.002296
 35 H s       :     0.620220  s :     0.620220
      pz      :     0.111963  p :     0.424338
      px      :     0.117547
      py      :     0.194829
      dz2     :     0.009646  d :     0.101401
      dxz     :     0.002478
      dyz     :     0.033146
      dx2y2   :     0.022292
      dxy     :     0.033840
 36 H s       :     0.595223  s :     0.595223
      pz      :     0.198361  p :     0.394455
      px      :     0.110952
      py      :     0.085142
      dz2     :     0.027903  d :     0.084175
      dxz     :     0.021164
      dyz     :     0.018454
      dx2y2   :     0.008375
      dxy     :     0.008279
 37 O s       :     3.188405  s :     3.188405
      pz      :     1.377916  p :     4.422911
      px      :     1.381059
      py      :     1.663936
      dz2     :     0.034993  d :     0.078864
      dxz     :     0.011648
      dyz     :     0.006806
      dx2y2   :     0.019779
      dxy     :     0.005639
      f0      :     0.007709  f :     0.019672
      f+1     :     0.004821
      f-1     :     0.000753
      f+2     :     0.000414
      f-2     :     0.001087
      f+3     :     0.003734
      f-3     :     0.001154
 38 H s       :     0.633826  s :     0.633826
      pz      :     0.091137  p :     0.395317
      px      :     0.180944
      py      :     0.123236
      dz2     :     0.010538  d :     0.105889
      dxz     :     0.030214
      dyz     :     0.000501
      dx2y2   :     0.026093
      dxy     :     0.038542
 39 H s       :     0.620221  s :     0.620221
      pz      :     0.173757  p :     0.369570
      px      :     0.082751
      py      :     0.113062
      dz2     :     0.034965  d :     0.098320
      dxz     :     0.027028
      dyz     :     0.034750
      dx2y2   :     0.000888
      dxy     :     0.000689
 40 O s       :     3.210487  s :     3.210487
      pz      :     1.483629  p :     4.524742
      px      :     1.638819
      py      :     1.402294
      dz2     :     0.022740  d :     0.070265
      dxz     :     0.006059
      dyz     :     0.012285
      dx2y2   :     0.021084
      dxy     :     0.008097
      f0      :     0.003442  f :     0.016258
      f+1     :     0.002275
      f-1     :     0.004743
      f+2     :     0.000847
      f-2     :     0.000501
      f+3     :     0.002154
      f-3     :     0.002296
 41 H s       :     0.632372  s :     0.632372
      pz      :     0.176270  p :     0.388877
      px      :     0.121487
      py      :     0.091120
      dz2     :     0.035183  d :     0.101939
      dxz     :     0.030605
      dyz     :     0.024190
      dx2y2   :     0.006477
      dxy     :     0.005485
 42 H s       :     0.607109  s :     0.607109
      pz      :     0.089818  p :     0.430327
      px      :     0.110396
      py      :     0.230112
      dz2     :     0.007644  d :     0.095166
      dxz     :     0.002702
      dyz     :     0.026450
      dx2y2   :     0.026741
      dxy     :     0.031628
 43 O s       :     3.191580  s :     3.191580
      pz      :     1.297808  p :     4.484522
      px      :     1.661613
      py      :     1.525101
      dz2     :     0.024592  d :     0.072652
      dxz     :     0.005743
      dyz     :     0.034096
      dx2y2   :     0.005067
      dxy     :     0.003154
      f0      :     0.002318  f :     0.018064
      f+1     :     0.001699
      f-1     :     0.007021
      f+2     :     0.004721
      f-2     :     0.001165
      f+3     :     0.000499
      f-3     :     0.000641
 44 H s       :     0.626192  s :     0.626192
      pz      :     0.140849  p :     0.391480
      px      :     0.121406
      py      :     0.129225
      dz2     :     0.027840  d :     0.104041
      dxz     :     0.030023
      dyz     :     0.031930
      dx2y2   :     0.006667
      dxy     :     0.007581
 45 H s       :     0.621403  s :     0.621403
      pz      :     0.134124  p :     0.421619
      px      :     0.124983
      py      :     0.162512
      dz2     :     0.024879  d :     0.104694
      dxz     :     0.016900
      dyz     :     0.024454
      dx2y2   :     0.018508
      dxy     :     0.019953
 46 O s       :     3.210818  s :     3.210818
      pz      :     1.339378  p :     4.493683
      px      :     1.516865
      py      :     1.637439
      dz2     :     0.015200  d :     0.063075
      dxz     :     0.029171
      dyz     :     0.006958
      dx2y2   :     0.005553
      dxy     :     0.006194
      f0      :     0.002508  f :     0.017397
      f+1     :     0.005838
      f-1     :     0.000843
      f+2     :     0.004167
      f-2     :     0.002010
      f+3     :     0.000580
      f-3     :     0.001451
 47 H s       :     0.620500  s :     0.620500
      pz      :     0.133717  p :     0.361547
      px      :     0.118290
      py      :     0.109540
      dz2     :     0.027206  d :     0.095373
      dxz     :     0.028337
      dyz     :     0.024299
      dx2y2   :     0.007056
      dxy     :     0.008476
 48 H s       :     0.620072  s :     0.620072
      pz      :     0.104327  p :     0.393436
      px      :     0.167855
      py      :     0.121254
      dz2     :     0.021631  d :     0.104011
      dxz     :     0.023494
      dyz     :     0.012237
      dx2y2   :     0.021942
      dxy     :     0.024708
 49 O s       :     3.194473  s :     3.194473
      pz      :     1.489068  p :     4.481632
      px      :     1.362792
      py      :     1.629772
      dz2     :     0.020658  d :     0.061159
      dxz     :     0.006995
      dyz     :     0.008267
      dx2y2   :     0.020337
      dxy     :     0.004902
      f0      :     0.002933  f :     0.017757
      f+1     :     0.004732
      f-1     :     0.003373
      f+2     :     0.001644
      f-2     :     0.000644
      f+3     :     0.003820
      f-3     :     0.000611
 50 H s       :     0.611641  s :     0.611641
      pz      :     0.092874  p :     0.384742
      px      :     0.186077
      py      :     0.105792
      dz2     :     0.007699  d :     0.093937
      dxz     :     0.029815
      dyz     :     0.000766
      dx2y2   :     0.024040
      dxy     :     0.031617
 51 H s       :     0.648322  s :     0.648322
      pz      :     0.183300  p :     0.424424
      px      :     0.100159
      py      :     0.140964
      dz2     :     0.039718  d :     0.114653
      dxz     :     0.025930
      dyz     :     0.032706
      dx2y2   :     0.009288
      dxy     :     0.007012
 52 O s       :     3.196329  s :     3.196329
      pz      :     1.340349  p :     4.522103
      px      :     1.503697
      py      :     1.678057
      dz2     :     0.024008  d :     0.066805
      dxz     :     0.023695
      dyz     :     0.004308
      dx2y2   :     0.012172
      dxy     :     0.002622
      f0      :     0.005487  f :     0.015802
      f+1     :     0.002282
      f-1     :     0.001320
      f+2     :     0.003164
      f-2     :     0.001026
      f+3     :     0.001495
      f-3     :     0.001028
 53 H s       :     0.616720  s :     0.616720
      pz      :     0.091320  p :     0.393547
      px      :     0.191216
      py      :     0.111012
      dz2     :     0.018073  d :     0.094624
      dxz     :     0.021711
      dyz     :     0.008692
      dx2y2   :     0.020757
      dxy     :     0.025390
 54 H s       :     0.629596  s :     0.629596
      pz      :     0.169541  p :     0.395930
      px      :     0.104564
      py      :     0.121824
      dz2     :     0.032631  d :     0.107014
      dxz     :     0.034389
      dyz     :     0.037492
      dx2y2   :     0.001230
      dxy     :     0.001271
 55 O s       :     3.188658  s :     3.188658
      pz      :     1.307680  p :     4.407986
      px      :     1.545297
      py      :     1.555009
      dz2     :     0.011335  d :     0.107569
      dxz     :     0.040416
      dyz     :     0.029472
      dx2y2   :     0.011193
      dxy     :     0.015153
      f0      :     0.001454  f :     0.019065
      f+1     :     0.004252
      f-1     :     0.002742
      f+2     :     0.003117
      f-2     :     0.005426
      f+3     :     0.000863
      f-3     :     0.001210
 56 H s       :     0.600982  s :     0.600982
      pz      :     0.124623  p :     0.350312
      px      :     0.125963
      py      :     0.099726
      dz2     :     0.024521  d :     0.092982
      dxz     :     0.025739
      dyz     :     0.023019
      dx2y2   :     0.010495
      dxy     :     0.009208
 57 H s       :     0.620757  s :     0.620757
      pz      :     0.132272  p :     0.424630
      px      :     0.124170
      py      :     0.168188
      dz2     :     0.025064  d :     0.103212
      dxz     :     0.020149
      dyz     :     0.023264
      dx2y2   :     0.018250
      dxy     :     0.016485
 58 O s       :     3.180915  s :     3.180915
      pz      :     1.630152  p :     4.493392
      px      :     1.397572
      py      :     1.465668
      dz2     :     0.006848  d :     0.063048
      dxz     :     0.011729
      dyz     :     0.002067
      dx2y2   :     0.027186
      dxy     :     0.015217
      f0      :     0.001412  f :     0.015575
      f+1     :     0.000800
      f-1     :     0.001796
      f+2     :     0.003201
      f-2     :     0.000474
      f+3     :     0.005616
      f-3     :     0.002276
 59 H s       :     0.637009  s :     0.637009
      pz      :     0.140641  p :     0.423384
      px      :     0.183815
      py      :     0.098928
      dz2     :     0.018187  d :     0.104556
      dxz     :     0.031737
      dyz     :     0.005337
      dx2y2   :     0.022009
      dxy     :     0.027286
 60 H s       :     0.626575  s :     0.626575
      pz      :     0.110743  p :     0.380608
      px      :     0.093339
      py      :     0.176526
      dz2     :     0.008758  d :     0.101419
      dxz     :     0.005828
      dyz     :     0.030055
      dx2y2   :     0.031984
      dxy     :     0.024794
 61 O s       :     3.199883  s :     3.199883
      pz      :     1.544877  p :     4.502742
      px      :     1.611250
      py      :     1.346615
      dz2     :     0.004513  d :     0.070454
      dxz     :     0.011004
      dyz     :     0.031479
      dx2y2   :     0.011495
      dxy     :     0.011963
      f0      :     0.002381  f :     0.017507
      f+1     :     0.001212
      f-1     :     0.003365
      f+2     :     0.004307
      f-2     :     0.003668
      f+3     :     0.000499
      f-3     :     0.002075
 62 H s       :     0.618489  s :     0.618489
      pz      :     0.166972  p :     0.412488
      px      :     0.137358
      py      :     0.108159
      dz2     :     0.023257  d :     0.095772
      dxz     :     0.018973
      dyz     :     0.020629
      dx2y2   :     0.018589
      dxy     :     0.014324
 63 H s       :     0.634783  s :     0.634783
      pz      :     0.139047  p :     0.406918
      px      :     0.118475
      py      :     0.149396
      dz2     :     0.017969  d :     0.107053
      dxz     :     0.010012
      dyz     :     0.030913
      dx2y2   :     0.020701
      dxy     :     0.027458
 64 O s       :     3.206422  s :     3.206422
      pz      :     1.662429  p :     4.468065
      px      :     1.353149
      py      :     1.452487
      dz2     :     0.010838  d :     0.065443
      dxz     :     0.006623
      dyz     :     0.002070
      dx2y2   :     0.035434
      dxy     :     0.010479
      f0      :     0.001229  f :     0.017267
      f+1     :     0.001574
      f-1     :     0.001768
      f+2     :     0.000779
      f-2     :     0.000279
      f+3     :     0.007042
      f-3     :     0.004595
 65 H s       :     0.620844  s :     0.620844
      pz      :     0.119268  p :     0.391638
      px      :     0.089991
      py      :     0.182379
      dz2     :     0.008445  d :     0.103629
      dxz     :     0.003647
      dyz     :     0.034112
      dx2y2   :     0.032139
      dxy     :     0.025287
 66 H s       :     0.617039  s :     0.617039
      pz      :     0.113477  p :     0.366576
      px      :     0.162130
      py      :     0.090969
      dz2     :     0.009308  d :     0.094946
      dxz     :     0.032811
      dyz     :     0.001020
      dx2y2   :     0.022784
      dxy     :     0.029024
 67 O s       :     3.185109  s :     3.185109
      pz      :     1.550358  p :     4.502011
      px      :     1.371902
      py      :     1.579751
      dz2     :     0.006186  d :     0.059012
      dxz     :     0.009730
      dyz     :     0.012470
      dx2y2   :     0.021080
      dxy     :     0.009546
      f0      :     0.001005  f :     0.015034
      f+1     :     0.002289
      f-1     :     0.002119
      f+2     :     0.001827
      f-2     :     0.002523
      f+3     :     0.002818
      f-3     :     0.002454
 68 H s       :     0.632117  s :     0.632117
      pz      :     0.149984  p :     0.401404
      px      :     0.095215
      py      :     0.156204
      dz2     :     0.030926  d :     0.107866
      dxz     :     0.015502
      dyz     :     0.024901
      dx2y2   :     0.020412
      dxy     :     0.016125
 69 H s       :     0.627942  s :     0.627942
      pz      :     0.099042  p :     0.369765
      px      :     0.167000
      py      :     0.103723
      dz2     :     0.011165  d :     0.095807
      dxz     :     0.028091
      dyz     :     0.003174
      dx2y2   :     0.024242
      dxy     :     0.029135
 70 O s       :     3.198895  s :     3.198895
      pz      :     1.463792  p :     4.458498
      px      :     1.447844
      py      :     1.546862
      dz2     :     0.018153  d :     0.076889
      dxz     :     0.011811
      dyz     :     0.021755
      dx2y2   :     0.008900
      dxy     :     0.016270
      f0      :     0.005005  f :     0.019149
      f+1     :     0.002824
      f-1     :     0.004043
      f+2     :     0.001484
      f-2     :     0.002240
      f+3     :     0.000756
      f-3     :     0.002797
 71 H s       :     0.601689  s :     0.601689
      pz      :     0.118584  p :     0.416293
      px      :     0.172151
      py      :     0.125557
      dz2     :     0.009532  d :     0.100828
      dxz     :     0.026461
      dyz     :     0.010555
      dx2y2   :     0.030053
      dxy     :     0.024227
 72 H s       :     0.614932  s :     0.614932
      pz      :     0.178184  p :     0.392912
      px      :     0.100170
      py      :     0.114559
      dz2     :     0.037194  d :     0.106112
      dxz     :     0.026662
      dyz     :     0.030210
      dx2y2   :     0.006212
      dxy     :     0.005834
 73 O s       :     3.201694  s :     3.201694
      pz      :     1.373483  p :     4.472624
      px      :     1.492851
      py      :     1.606290
      dz2     :     0.020322  d :     0.071763
      dxz     :     0.021377
      dyz     :     0.011852
      dx2y2   :     0.011230
      dxy     :     0.006982
      f0      :     0.003036  f :     0.016601
      f+1     :     0.002702
      f-1     :     0.003025
      f+2     :     0.003628
      f-2     :     0.001394
      f+3     :     0.001635
      f-3     :     0.001181
 74 H s       :     0.626463  s :     0.626463
      pz      :     0.097225  p :     0.387367
      px      :     0.174565
      py      :     0.115576
      dz2     :     0.018421  d :     0.102584
      dxz     :     0.024186
      dyz     :     0.008151
      dx2y2   :     0.024304
      dxy     :     0.027523
 75 H s       :     0.628339  s :     0.628339
      pz      :     0.147679  p :     0.363751
      px      :     0.097874
      py      :     0.118198
      dz2     :     0.029896  d :     0.093758
      dxz     :     0.025258
      dyz     :     0.025913
      dx2y2   :     0.006051
      dxy     :     0.006640
 76 O s       :     3.206597  s :     3.206597
      pz      :     1.543093  p :     4.477374
      px      :     1.420461
      py      :     1.513819
      dz2     :     0.003853  d :     0.069635
      dxz     :     0.020505
      dyz     :     0.014563
      dx2y2   :     0.008437
      dxy     :     0.022277
      f0      :     0.002003  f :     0.017011
      f+1     :     0.001374
      f-1     :     0.000961
      f+2     :     0.001716
      f-2     :     0.004601
      f+3     :     0.003854
      f-3     :     0.002503
 77 H s       :     0.605541  s :     0.605541
      pz      :     0.120993  p :     0.366984
      px      :     0.132853
      py      :     0.113138
      dz2     :     0.021208  d :     0.097752
      dxz     :     0.021026
      dyz     :     0.014223
      dx2y2   :     0.018749
      dxy     :     0.022545
 78 H s       :     0.621190  s :     0.621190
      pz      :     0.109072  p :     0.374489
      px      :     0.103836
      py      :     0.161581
      dz2     :     0.015506  d :     0.098869
      dxz     :     0.010085
      dyz     :     0.022810
      dx2y2   :     0.027340
      dxy     :     0.023128
 79 O s       :     3.188103  s :     3.188103
      pz      :     1.655402  p :     4.463383
      px      :     1.361272
      py      :     1.446710
      dz2     :     0.008501  d :     0.075527
      dxz     :     0.012405
      dyz     :     0.005939
      dx2y2   :     0.035445
      dxy     :     0.013237
      f0      :     0.001889  f :     0.016656
      f+1     :     0.001551
      f-1     :     0.000737
      f+2     :     0.003037
      f-2     :     0.001198
      f+3     :     0.005636
      f-3     :     0.002607
 80 H s       :     0.621588  s :     0.621588
      pz      :     0.113520  p :     0.370830
      px      :     0.171399
      py      :     0.085912
      dz2     :     0.009369  d :     0.098571
      dxz     :     0.034545
      dyz     :     0.000918
      dx2y2   :     0.025950
      dxy     :     0.027789
 81 H s       :     0.621819  s :     0.621819
      pz      :     0.121287  p :     0.377996
      px      :     0.084937
      py      :     0.171772
      dz2     :     0.011981  d :     0.100640
      dxz     :     0.004976
      dyz     :     0.031116
      dx2y2   :     0.029559
      dxy     :     0.023007
 82 O s       :     3.203017  s :     3.203017
      pz      :     1.466394  p :     4.432733
      px      :     1.352305
      py      :     1.614034
      dz2     :     0.024260  d :     0.088371
      dxz     :     0.017131
      dyz     :     0.009852
      dx2y2   :     0.029869
      dxy     :     0.007259
      f0      :     0.002998  f :     0.017643
      f+1     :     0.006376
      f-1     :     0.001153
      f+2     :     0.001473
      f-2     :     0.000605
      f+3     :     0.003932
      f-3     :     0.001105
 83 H s       :     0.600902  s :     0.600902
      pz      :     0.160208  p :     0.336874
      px      :     0.077372
      py      :     0.099294
      dz2     :     0.031296  d :     0.088079
      dxz     :     0.020343
      dyz     :     0.024461
      dx2y2   :     0.005928
      dxy     :     0.006051
 84 H s       :     0.624276  s :     0.624276
      pz      :     0.096128  p :     0.379782
      px      :     0.171437
      py      :     0.112216
      dz2     :     0.008313  d :     0.102056
      dxz     :     0.032157
      dyz     :     0.000654
      dx2y2   :     0.024852
      dxy     :     0.036079
 85 O s       :     3.223004  s :     3.223004
      pz      :     1.563376  p :     4.549582
      px      :     1.532548
      py      :     1.453658
      dz2     :     0.003379  d :     0.064809
      dxz     :     0.018427
      dyz     :     0.023001
      dx2y2   :     0.003766
      dxy     :     0.016236
      f0      :     0.002297  f :     0.016456
      f+1     :     0.001491
      f-1     :     0.002662
      f+2     :     0.001378
      f-2     :     0.006073
      f+3     :     0.001176
      f-3     :     0.001379
 86 H s       :     0.608046  s :     0.608046
      pz      :     0.127631  p :     0.337673
      px      :     0.094397
      py      :     0.115645
      dz2     :     0.017608  d :     0.087473
      dxz     :     0.014385
      dyz     :     0.022563
      dx2y2   :     0.018387
      dxy     :     0.014531
 87 H s       :     0.625402  s :     0.625402
      pz      :     0.153956  p :     0.441440
      px      :     0.161026
      py      :     0.126458
      dz2     :     0.018094  d :     0.102956
      dxz     :     0.021300
      dyz     :     0.018932
      dx2y2   :     0.026990
      dxy     :     0.017639
 88 O s       :     3.218935  s :     3.218935
      pz      :     1.474172  p :     4.450403
      px      :     1.309214
      py      :     1.667017
      dz2     :     0.009764  d :     0.077844
      dxz     :     0.038725
      dyz     :     0.011764
      dx2y2   :     0.013055
      dxy     :     0.004536
      f0      :     0.002634  f :     0.019674
      f+1     :     0.006691
      f-1     :     0.001315
      f+2     :     0.004631
      f-2     :     0.001740
      f+3     :     0.001794
      f-3     :     0.000869
 89 H s       :     0.610202  s :     0.610202
      pz      :     0.149916  p :     0.345412
      px      :     0.091232
      py      :     0.104263
      dz2     :     0.026595  d :     0.089057
      dxz     :     0.021924
      dyz     :     0.019446
      dx2y2   :     0.009655
      dxy     :     0.011437
 90 H s       :     0.627033  s :     0.627033
      pz      :     0.121670  p :     0.380126
      px      :     0.142578
      py      :     0.115877
      dz2     :     0.012523  d :     0.099708
      dxz     :     0.031229
      dyz     :     0.006905
      dx2y2   :     0.020292
      dxy     :     0.028759
 91 O s       :     3.183574  s :     3.183574
      pz      :     1.317986  p :     4.422162
      px      :     1.635722
      py      :     1.468453
      dz2     :     0.055436  d :     0.101678
      dxz     :     0.006944
      dyz     :     0.013403
      dx2y2   :     0.018511
      dxy     :     0.007385
      f0      :     0.007458  f :     0.019786
      f+1     :     0.002074
      f-1     :     0.003828
      f+2     :     0.001418
      f-2     :     0.000550
      f+3     :     0.002522
      f-3     :     0.001936
 92 H s       :     0.641346  s :     0.641346
      pz      :     0.095723  p :     0.449369
      px      :     0.135785
      py      :     0.217861
      dz2     :     0.013966  d :     0.115849
      dxz     :     0.004602
      dyz     :     0.027681
      dx2y2   :     0.031241
      dxy     :     0.038359
 93 H s       :     0.602389  s :     0.602389
      pz      :     0.154194  p :     0.324046
      px      :     0.095479
      py      :     0.074373
      dz2     :     0.031565  d :     0.084889
      dxz     :     0.027583
      dyz     :     0.024240
      dx2y2   :     0.000706
      dxy     :     0.000796
 94 O s       :     3.205196  s :     3.205196
      pz      :     1.515287  p :     4.518849
      px      :     1.663718
      py      :     1.339844
      dz2     :     0.019326  d :     0.068600
      dxz     :     0.006135
      dyz     :     0.019662
      dx2y2   :     0.020613
      dxy     :     0.002864
      f0      :     0.001573  f :     0.016102
      f+1     :     0.001954
      f-1     :     0.005271
      f+2     :     0.001268
      f-2     :     0.001821
      f+3     :     0.001008
      f-3     :     0.003207
 95 H s       :     0.626151  s :     0.626151
      pz      :     0.181622  p :     0.403444
      px      :     0.124300
      py      :     0.097523
      dz2     :     0.033451  d :     0.100776
      dxz     :     0.026866
      dyz     :     0.020870
      dx2y2   :     0.010217
      dxy     :     0.009372
 96 H s       :     0.622136  s :     0.622136
      pz      :     0.091672  p :     0.365727
      px      :     0.108913
      py      :     0.165142
      dz2     :     0.008016  d :     0.096063
      dxz     :     0.000167
      dyz     :     0.029856
      dx2y2   :     0.024292
      dxy     :     0.033732
 97 O s       :     3.248396  s :     3.248396
      pz      :     1.440655  p :     4.553028
      px      :     1.648060
      py      :     1.464312
      dz2     :     0.029868  d :     0.063636
      dxz     :     0.001043
      dyz     :     0.006340
      dx2y2   :     0.010044
      dxy     :     0.016340
      f0      :     0.006654  f :     0.017502
      f+1     :     0.001621
      f-1     :     0.004196
      f+2     :     0.000126
      f-2     :     0.000479
      f+3     :     0.003801
      f-3     :     0.000626
 98 H s       :     0.614682  s :     0.614682
      pz      :     0.175924  p :     0.375433
      px      :     0.107754
      py      :     0.091755
      dz2     :     0.034863  d :     0.097011
      dxz     :     0.032155
      dyz     :     0.027512
      dx2y2   :     0.001164
      dxy     :     0.001317
 99 H s       :     0.596636  s :     0.596636
      pz      :     0.083786  p :     0.415806
      px      :     0.132387
      py      :     0.199633
      dz2     :     0.008155  d :     0.088407
      dxz     :     0.005825
      dyz     :     0.020576
      dx2y2   :     0.028143
      dxy     :     0.025708
100 O s       :     3.153845  s :     3.153845
      pz      :     1.603360  p :     4.393151
      px      :     1.519106
      py      :     1.270685
      dz2     :     0.026016  d :     0.097260
      dxz     :     0.008849
      dyz     :     0.003294
      dx2y2   :     0.021652
      dxy     :     0.037449
      f0      :     0.001752  f :     0.017011
      f+1     :     0.001480
      f-1     :     0.002438
      f+2     :     0.000707
      f-2     :     0.000992
      f+3     :     0.007338
      f-3     :     0.002303
101 H s       :     0.615301  s :     0.615301
      pz      :     0.104013  p :     0.348720
      px      :     0.110455
      py      :     0.134252
      dz2     :     0.008425  d :     0.093255
      dxz     :     0.005656
      dyz     :     0.027203
      dx2y2   :     0.022520
      dxy     :     0.029451
102 H s       :     0.635558  s :     0.635558
      pz      :     0.132060  p :     0.461193
      px      :     0.164662
      py      :     0.164471
      dz2     :     0.010653  d :     0.114251
      dxz     :     0.017527
      dyz     :     0.025507
      dx2y2   :     0.032853
      dxy     :     0.027711
103 O s       :     3.204118  s :     3.204118
      pz      :     1.425989  p :     4.503806
      px      :     1.552819
      py      :     1.524998
      dz2     :     0.008386  d :     0.065709
      dxz     :     0.021563
      dyz     :     0.017079
      dx2y2   :     0.004859
      dxy     :     0.013821
      f0      :     0.002141  f :     0.016476
      f+1     :     0.004356
      f-1     :     0.000551
      f+2     :     0.001635
      f-2     :     0.004186
      f+3     :     0.002400
      f-3     :     0.001208
104 H s       :     0.600983  s :     0.600983
      pz      :     0.144204  p :     0.367453
      px      :     0.126685
      py      :     0.096564
      dz2     :     0.029509  d :     0.097512
      dxz     :     0.027410
      dyz     :     0.021230
      dx2y2   :     0.009430
      dxy     :     0.009933
105 H s       :     0.627432  s :     0.627432
      pz      :     0.100938  p :     0.384202
      px      :     0.142264
      py      :     0.140999
      dz2     :     0.017598  d :     0.101604
      dxz     :     0.015690
      dyz     :     0.016828
      dx2y2   :     0.027984
      dxy     :     0.023504
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 
613 Q 
614 Q 
615 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.3345     6.0000    -0.3345     3.5987     3.5987     0.0000
  1 H      0.8229     1.0000     0.1771     0.9533     0.9533    -0.0000
  2 H      0.8201     1.0000     0.1799     0.9643     0.9643     0.0000
  3 C      6.1194     6.0000    -0.1194     3.1608     3.1608     0.0000
  4 H      0.8744     1.0000     0.1256     1.0050     1.0050    -0.0000
  5 H      0.7627     1.0000     0.2373     0.9015     0.9015     0.0000
  6 C      6.2647     6.0000    -0.2647     3.6173     3.6173    -0.0000
  7 H      0.8411     1.0000     0.1589     0.9955     0.9955    -0.0000
  8 H      0.8501     1.0000     0.1499     0.9786     0.9786     0.0000
  9 C      6.1530     6.0000    -0.1530     3.5488     3.5488    -0.0000
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530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0230 B(  0-C ,  2-H ) :   1.0119 B(  0-C ,  3-C ) :   0.6485 
B(  0-C ,  6-C ) :   0.1442 B(  0-C , 14-O ) :   0.7677 B(  3-C ,  4-H ) :   1.0095 
B(  3-C ,  5-H ) :   1.0182 B(  3-C ,  6-C ) :   0.6765 B(  6-C ,  7-H ) :   0.9967 
B(  6-C ,  8-H ) :   1.0112 B(  6-C ,  9-C ) :   0.7397 B(  6-C , 12-O ) :   0.1228 
B(  9-C , 10-H ) :   0.9555 B(  9-C , 11-H ) :   1.0482 B(  9-C , 12-O ) :   0.6969 
B( 12-O , 13-H ) :   0.9266 B( 12-O ,100-O ) :   0.1150 B( 14-O , 15-H ) :   0.9842 
B( 16-O , 17-H ) :   0.8747 B( 16-O , 18-H ) :   0.8829 B( 19-O , 20-H ) :   0.9554 
B( 19-O , 21-H ) :   0.9858 B( 22-O , 23-H ) :   0.9637 B( 22-O , 24-H ) :   0.9189 
B( 25-O , 26-H ) :   0.9873 B( 25-O , 27-H ) :   0.8708 B( 28-O , 29-H ) :   0.9690 
B( 28-O , 30-H ) :   0.9404 B( 31-O , 32-H ) :   0.9115 B( 31-O , 33-H ) :   0.9259 
B( 34-O , 35-H ) :   0.9149 B( 34-O , 36-H ) :   0.8623 B( 37-O , 38-H ) :   0.9416 
B( 37-O , 39-H ) :   0.9244 B( 40-O , 41-H ) :   0.9252 B( 40-O , 42-H ) :   0.8868 
B( 43-O , 44-H ) :   0.9295 B( 43-O , 45-H ) :   0.9329 B( 46-O , 47-H ) :   0.9827 
B( 46-O , 48-H ) :   0.9489 B( 49-O , 50-H ) :   0.9110 B( 49-O , 51-H ) :   1.0045 
B( 52-O , 53-H ) :   0.8561 B( 52-O , 54-H ) :   0.9953 B( 55-O , 56-H ) :   0.9061 
B( 55-O , 57-H ) :   0.9381 B( 58-O , 59-H ) :   0.9365 B( 58-O , 60-H ) :   0.9518 
B( 61-O , 62-H ) :   0.9291 B( 61-O , 63-H ) :   0.9390 B( 64-O , 65-H ) :   0.9578 
B( 64-O , 66-H ) :   0.9236 B( 67-O , 68-H ) :   0.9471 B( 67-O , 69-H ) :   0.9214 
B( 70-O , 71-H ) :   0.8887 B( 70-O , 72-H ) :   0.9434 B( 73-O , 74-H ) :   0.9482 
B( 73-O , 75-H ) :   0.9793 B( 76-O , 77-H ) :   0.9221 B( 76-O , 78-H ) :   0.9476 
B( 79-O , 80-H ) :   0.9462 B( 79-O , 81-H ) :   0.9553 B( 82-O , 83-H ) :   0.9121 
B( 82-O , 84-H ) :   0.9436 B( 85-O , 86-H ) :   0.8989 B( 85-O , 87-H ) :   0.8970 
B( 88-O , 89-H ) :   0.9185 B( 88-O , 90-H ) :   0.9459 B( 91-O , 92-H ) :   0.9350 
B( 91-O , 93-H ) :   0.9072 B( 94-O , 95-H ) :   0.9493 B( 94-O , 96-H ) :   0.9007 
B( 97-O , 98-H ) :   0.9129 B( 97-O , 99-H ) :   0.8753 B(100-O ,101-H ) :   0.9344 
B(100-O ,102-H ) :   0.9312 B(103-O ,104-H ) :   0.9265 B(103-O ,105-H ) :   0.9754 


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

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

Total SCF time: 0 days 0 hours 11 min 22 sec 

Total time                  ....     682.409 sec
Sum of individual times     ....     664.227 sec  ( 97.3%)

Fock matrix formation       ....     594.011 sec  ( 87.0%)
  Split-RI-J                ....      46.687 sec  (  7.9% of F)
  Chain of spheres X        ....     506.611 sec  ( 85.3% of F)
  XC integration            ....      31.855 sec  (  5.4% of F)
    Basis function eval.    ....       6.148 sec  ( 19.3% of XC)
    Density eval.           ....      12.932 sec  ( 40.6% of XC)
    XC-Functional eval.     ....       0.319 sec  (  1.0% of XC)
    XC-Potential eval.      ....       7.823 sec  ( 24.6% of XC)
Diagonalization             ....      11.115 sec  (  1.6%)
Density matrix formation    ....       2.131 sec  (  0.3%)
Population analysis         ....       3.539 sec  (  0.5%)
Initial guess               ....       5.546 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.078 sec  (  1.8%)
SOSCF solution              ....      13.537 sec  (  2.0%)
Grid generation             ....      22.270 sec  (  3.3%)

Maximum memory used throughout the entire SCF-calculation: 1078.9 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2766.885805515966
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  616
Basis set dimensions             ... 2636
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 ( 24.8 sec)
RI-J gradient            (SHARK) ... done ( 10.3 sec)
COSX-gradient                    ... done (131.2 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1530 FIXED CARTESIAN COORDINATES
   1   C   :    0.011486137   -0.035533663    0.002552800
   2   H   :    0.009111222    0.036492237   -0.002613992
   3   H   :    0.010540509    0.001416324    0.014730605
   4   C   :   -0.025759068    0.007447068   -0.037314651
   5   H   :    0.007668430    0.001179660    0.001640508
   6   H   :    0.012050644    0.010120095   -0.001412048
   7   C   :    0.014326451    0.016568793    0.004581384
   8   H   :   -0.003132406    0.004590451    0.004949403
   9   H   :   -0.016612047   -0.026671463    0.004081926
  10   C   :    0.046096502   -0.020689455   -0.039101383
  11   H   :    0.006373146   -0.007606805    0.004255258
  12   H   :   -0.008906107   -0.025458464   -0.005608479
  13   O   :   -0.020392687    0.044298239    0.022987618
  14   H   :   -0.002364329    0.010323219    0.013293688
  15   O   :   -0.051467536    0.002067687   -0.006936370
  16   H   :   -0.000441244   -0.015289028    0.015111849
  17   O   :   -0.000888567    0.002099246   -0.002461603
  18   H   :   -0.002327944    0.000451835    0.000443776
  19   H   :    0.005275405   -0.004590341    0.003233671
  20   O   :   -0.000240405   -0.031202759   -0.028466318
  21   H   :   -0.001018140    0.022271601    0.036383653
  22   H   :    0.003902925    0.010155410   -0.007421229
  23   O   :   -0.008709065    0.000783297    0.001442558
  24   H   :    0.005410897    0.003986928    0.002999938
  25   H   :   -0.006212288    0.007142952   -0.005684174
  26   O   :   -0.011319780   -0.004690100   -0.056269674
  27   H   :    0.033744486    0.012683287    0.040807024
  28   H   :   -0.017860067   -0.012086021    0.014337221
  29   O   :   -0.012683397    0.021319133   -0.025612364
  30   H   :    0.010580124   -0.019430774    0.024643107
  31   H   :    0.000290656   -0.003396835    0.000766723
  32   O   :    0.010066479   -0.019560163   -0.013030556
  33   H   :    0.000275802   -0.005193752    0.005305533
  34   H   :   -0.013766126    0.026088288    0.006393930
  35   O   :    0.017153995   -0.026684874    0.027678320
  36   H   :   -0.006660245    0.012086531   -0.006946848
  37   H   :   -0.012990290    0.013567254   -0.027473083
  38   O   :    0.013878343   -0.012855510   -0.010598681
  39   H   :   -0.025917351    0.004179025    0.007027642
  40   H   :    0.005322381    0.000994934   -0.004800095
  41   O   :    0.001450319    0.001764154   -0.013006705
  42   H   :    0.002272414    0.004351086    0.017497972
  43   H   :   -0.008478156    0.006739819   -0.001070798
  44   O   :   -0.010891828   -0.014368202    0.007641802
  45   H   :    0.000188507    0.000994390    0.028725142
  46   H   :    0.009797012    0.000602994   -0.020707165
  47   O   :    0.005087080   -0.003829142   -0.017568634
  48   H   :    0.011422962   -0.001480374    0.007216806
  49   H   :   -0.020724467    0.003821390    0.018272523
  50   O   :    0.026126575   -0.029019604    0.045109606
  51   H   :   -0.005519866   -0.003374479    0.006026287
  52   H   :   -0.016535195    0.023827366   -0.045167838
  53   O   :   -0.005286558    0.004474677   -0.054078385
  54   H   :   -0.001008993    0.006360901    0.014489177
  55   H   :    0.007236758   -0.008343197    0.031492023
  56   O   :   -0.007681876    0.006819075   -0.022392150
  57   H   :    0.003510317    0.002450985    0.000303263
  58   H   :    0.001493751   -0.015690373    0.004134331
  59   O   :   -0.022486464   -0.016973770    0.011985096
  60   H   :    0.020797246    0.002035739   -0.003350104
  61   H   :   -0.005381224    0.014282101   -0.010483136
  62   O   :    0.001104273    0.032446299   -0.007041009
  63   H   :   -0.005573278   -0.002129469   -0.002367411
  64   H   :    0.009090407   -0.026525129    0.005374660
  65   O   :    0.021663204   -0.006881074    0.009331971
  66   H   :   -0.015845170    0.021110521    0.007003967
  67   H   :   -0.000730683   -0.014360052   -0.001595762
  68   O   :   -0.011613586    0.033919232    0.030115695
  69   H   :    0.011251253   -0.027336143   -0.021301510
  70   H   :    0.010529304   -0.003375076   -0.012268593
  71   O   :    0.002365175    0.003149801   -0.010235937
  72   H   :    0.018297733    0.009539688   -0.005627053
  73   H   :   -0.026848991   -0.009231528    0.022470528
  74   O   :   -0.010651820   -0.005086132    0.021163471
  75   H   :    0.021090733    0.005230725   -0.002083879
  76   H   :   -0.003538984    0.005806590   -0.017959973
  77   O   :    0.009642210    0.001994805    0.000315041
  78   H   :   -0.011474871    0.001994603   -0.005412031
  79   H   :    0.000144875    0.004357101    0.012557361
  80   O   :    0.006186563    0.014526117   -0.003739876
  81   H   :   -0.007404919   -0.004770507   -0.005125839
  82   H   :    0.001390710   -0.014268329    0.001041122
  83   O   :   -0.023440876   -0.006083144    0.018239992
  84   H   :    0.013363427    0.003415091   -0.015726437
  85   H   :    0.011769837   -0.000178283    0.011495224
  86   O   :    0.018184387    0.041399313   -0.005558496
  87   H   :   -0.010832450   -0.023367873   -0.018218173
  88   H   :   -0.009940499   -0.005120653    0.015111886
  89   O   :   -0.018133402   -0.004712250    0.032851846
  90   H   :    0.006112818    0.001425720   -0.017290538
  91   H   :    0.010845318    0.007592177   -0.004141854
  92   O   :    0.015490963    0.051005056   -0.052865644
  93   H   :   -0.008731852   -0.055044316    0.008887334
  94   H   :   -0.001909208    0.006098503    0.036648592
  95   O   :    0.013257956   -0.009135550    0.011978152
  96   H   :   -0.002150004   -0.001965257   -0.001275073
  97   H   :   -0.007135632    0.005316154    0.001260370
  98   O   :   -0.006153350    0.015553973   -0.015421250
  99   H   :    0.005152833   -0.012047199   -0.008347101
 100   H   :    0.010545502   -0.014640129    0.012362162
 101   O   :   -0.043774450    0.053743655    0.005550315
 102   H   :   -0.000227621   -0.016557307   -0.000702535
 103   H   :    0.043224247   -0.037235980   -0.004157585
 104   O   :   -0.004951776    0.012620922    0.003652175
 105   H   :    0.003412329    0.007323345   -0.016316386
 106   H   :    0.008353260   -0.009596692    0.009858235
 107   Q   :   -0.038668148   -0.288532424    0.092601115
 108   Q   :    0.045621361    0.077735731   -0.282300402
 109   Q   :   -0.000150933    0.217234888    0.191579041
 110   Q   :    0.010548539    0.274880742   -0.019262561
 111   Q   :    0.218204813   -0.178989384   -0.041697013
 112   Q   :   -0.225647351   -0.099939434    0.053291912
 113   Q   :   -0.242459081    0.111779688   -0.086125428
 114   Q   :    0.037307999   -0.119569817    0.235011220
 115   Q   :    0.204521390    0.018761907   -0.148755358
 116   Q   :   -0.066558440    0.184393655   -0.203771969
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 396   Q   :   -0.169059255   -0.185442246    0.101429550
 397   Q   :    0.100049339   -0.055980546   -0.236529834
 398   Q   :    0.004573731   -0.015065996   -0.257661529
 399   Q   :    0.108923887   -0.184739615    0.209210519
 400   Q   :   -0.122616684    0.191941990    0.047368469
 401   Q   :   -0.194935740    0.171681630   -0.007603411
 402   Q   :    0.212421919   -0.022008146   -0.165673107
 403   Q   :   -0.010479896   -0.151034787    0.174840638
 404   Q   :    0.173749223   -0.058551310   -0.183006112
 405   Q   :   -0.011761601   -0.118408428    0.253014802
 406   Q   :   -0.161644034    0.181980210   -0.072880518
 407   Q   :    0.149673134    0.227062085    0.106498558
 408   Q   :   -0.207400986   -0.124251637    0.155087044
 409   Q   :    0.050556502   -0.099703345   -0.253647166
 410   Q   :   -0.086597776   -0.013457097    0.294429045
 411   Q   :   -0.168166738    0.052541618   -0.237112139
 412   Q   :    0.252644503   -0.038648414   -0.048658884
 413   Q   :    0.007898467   -0.260496466   -0.072921602
 414   Q   :   -0.120692019    0.109200614    0.249627729
 415   Q   :    0.109827476    0.142140359   -0.175243635
 416   Q   :    0.205701897   -0.169129192    0.086115708
 417   Q   :   -0.278548880   -0.112579739   -0.127610055
 418   Q   :    0.073485606    0.276467494    0.033264292
 419   Q   :   -0.057426618    0.045230372    0.289274251
 420   Q   :    0.260687781    0.132496870   -0.108083594
 421   Q   :   -0.203768679   -0.173710628   -0.173229212
 422   Q   :   -0.151293939   -0.220501910   -0.102145240
 423   Q   :   -0.052463021    0.141879663    0.238018174
 424   Q   :    0.193136302    0.089564241   -0.142692573
 425   Q   :    0.110643628   -0.200791537    0.119535870
 426   Q   :   -0.216718303   -0.027166089   -0.162129571
 427   Q   :    0.109685906    0.229505058    0.040979021
 428   Q   :   -0.109787538    0.281203206    0.020970000
 429   Q   :   -0.121521343   -0.241566744    0.135854754
 430   Q   :    0.229322434   -0.045023918   -0.161768266
 431   Q   :   -0.035991538   -0.261750481   -0.050231203
 432   Q   :   -0.020207981    0.099833958    0.223054911
 433   Q   :    0.064498033    0.170789745   -0.173140979
 434   Q   :    0.259947283    0.095400413   -0.084472082
 435   Q   :   -0.083157901   -0.245628453    0.094064235
 436   Q   :   -0.169197394    0.157040998   -0.011542212
 437   Q   :    0.250800532    0.108832341   -0.045003753
 438   Q   :   -0.088397172   -0.302558711    0.005067783
 439   Q   :   -0.166855034    0.188700658    0.039523045
 440   Q   :   -0.237440255    0.105438292    0.013289542
 441   Q   :    0.058839688   -0.251268263   -0.174817770
 442   Q   :    0.192234161    0.138493933    0.163126012
 443   Q   :    0.117617950   -0.037658880    0.231884284
 444   Q   :    0.075034484   -0.091673982   -0.244884243
 445   Q   :   -0.200044912    0.119598110    0.003487030
 446   Q   :   -0.085021179   -0.069843592    0.284501783
 447   Q   :   -0.194441963    0.075990731   -0.208940723
 448   Q   :    0.281719888   -0.009203376   -0.079059118
 449   Q   :   -0.220883367   -0.005170022    0.068859074
 450   Q   :    0.156672921   -0.176421661   -0.041546879
 451   Q   :    0.068109382    0.183293033   -0.025681268
 452   Q   :    0.002751112   -0.018739621   -0.265411791
 453   Q   :    0.036264552    0.224566948    0.152289136
 454   Q   :   -0.047792350   -0.205997534    0.116808674
 455   Q   :    0.083533578    0.251727656   -0.000201849
 456   Q   :   -0.098085954   -0.155748483   -0.212178922
 457   Q   :    0.011966839   -0.100263215    0.207177682
 458   Q   :   -0.111301238   -0.216170050    0.170766465
 459   Q   :    0.280588528    0.059726495   -0.023831419
 460   Q   :   -0.162309448    0.155738065   -0.141367532
 461   Q   :    0.273804782    0.095335974    0.033471909
 462   Q   :   -0.118532654   -0.189502870    0.184012763
 463   Q   :   -0.154027856    0.092719002   -0.225764681
 464   Q   :   -0.237569684    0.152450535   -0.044605541
 465   Q   :    0.055534739   -0.249019281   -0.143499735
 466   Q   :    0.181059584    0.087191952    0.188594194
 467   Q   :    0.054396565    0.167940858    0.242090527
 468   Q   :   -0.144776752   -0.225212322   -0.031835602
 469   Q   :    0.095004274    0.059636119   -0.203843937
 470   Q   :   -0.172038474   -0.210667180   -0.095681575
 471   Q   :   -0.068801903    0.200136656    0.095429572
 472   Q   :    0.239508416   -0.002872049    0.000689359
 473   Q   :   -0.260287938   -0.000751558   -0.111497478
 474   Q   :    0.071387122   -0.080810077    0.276997443
 475   Q   :    0.201839494    0.079497327   -0.170583768
 476   Q   :    0.112068183   -0.130555316    0.209225190
 477   Q   :   -0.195180982   -0.063555123   -0.167220587
 478   Q   :    0.082716566    0.202332455   -0.037398838
 479   Q   :    0.157480751   -0.080707355   -0.181761589
 480   Q   :    0.052839833    0.080324488    0.263576395
 481   Q   :   -0.211335715    0.008492369   -0.078744812
 482   Q   :    0.219326629   -0.171867658    0.050670137
 483   Q   :   -0.248540330   -0.117068112    0.029158696
 484   Q   :    0.025816985    0.289965227   -0.069466985
 485   Q   :    0.149122418   -0.187516014    0.072980313
 486   Q   :    0.066961807    0.251436715   -0.058430223
 487   Q   :   -0.207109118   -0.059486180   -0.012394206
 488   Q   :   -0.064127340   -0.157590139   -0.209789722
 489   Q   :    0.199784503    0.197088173    0.034040335
 490   Q   :   -0.132927322   -0.033476093    0.178647701
 491   Q   :    0.232553236   -0.116748244    0.119300759
 492   Q   :   -0.102374658   -0.040574467   -0.266494347
 493   Q   :   -0.121980287    0.154937279    0.142196960
 494   Q   :    0.206064605   -0.173203822    0.025976811
 495   Q   :   -0.025266234    0.194723415   -0.133701306
 496   Q   :   -0.180197483   -0.032818601    0.119350156
 497   Q   :    0.145032106   -0.252186171   -0.094146273
 498   Q   :   -0.178662169    0.180283979   -0.150589859
 499   Q   :    0.036916255    0.071385045    0.239276175
 500   Q   :   -0.036058490   -0.224703227   -0.113737283
 501   Q   :    0.170825834    0.100500237    0.139932088
 502   Q   :   -0.136568452    0.125816201   -0.038054756
 503   Q   :    0.009524819    0.077817129    0.256809120
 504   Q   :   -0.252012605   -0.164722601   -0.084570870
 505   Q   :    0.260026441    0.075795677   -0.173218964
 506   Q   :    0.019268018   -0.171246833   -0.169768547
 507   Q   :    0.136007305    0.102654026    0.153066447
 508   Q   :   -0.162570590    0.071115071    0.004036194
 509   Q   :   -0.030154335    0.257818823    0.008799280
 510   Q   :    0.218346557   -0.166615083   -0.054540463
 511   Q   :   -0.186806498   -0.095318574    0.039850079
 512   Q   :   -0.028099826    0.135744879    0.215310462
 513   Q   :    0.203912766   -0.031969123   -0.164897973
 514   Q   :   -0.179146461   -0.094223461   -0.048165288
 515   Q   :    0.217109337    0.165607495   -0.175487837
 516   Q   :   -0.237261714   -0.087612791   -0.161941074
 517   Q   :    0.020309611   -0.078501562    0.348634777
 518   Q   :   -0.229511467   -0.086474954   -0.170414606
 519   Q   :    0.295090094   -0.088138254   -0.088653971
 520   Q   :   -0.065199663    0.181178161    0.259348557
 521   Q   :    0.204159233    0.087346611    0.166942347
 522   Q   :   -0.284413567    0.024689788    0.056651644
 523   Q   :    0.074742295   -0.114508654   -0.233727500
 524   Q   :    0.205353729   -0.020503215   -0.178612439
 525   Q   :   -0.014746743   -0.026514129    0.245829835
 526   Q   :   -0.188145185    0.048938431   -0.067782225
 527   Q   :   -0.136436717    0.076549366    0.224128675
 528   Q   :    0.241482375   -0.136513984   -0.031717503
 529   Q   :   -0.101296698    0.049367412   -0.191437331
 530   Q   :   -0.234625734    0.178107144    0.116172983
 531   Q   :   -0.007317611   -0.135442051   -0.235659727
 532   Q   :    0.245538575   -0.041072481    0.124745418
 533   Q   :   -0.088428208   -0.211379199   -0.086088086
 534   Q   :   -0.075672852    0.273799060   -0.056838189
 535   Q   :    0.164380743   -0.050939306    0.143163612
 536   Q   :    0.206706598    0.170793735   -0.059398195
 537   Q   :   -0.052580667   -0.174022928    0.231270245
 538   Q   :   -0.157827551    0.014268244   -0.175713426
 539   Q   :    0.213705814    0.136544490   -0.180377779
 540   Q   :   -0.002685804   -0.243716488    0.025837638
 541   Q   :   -0.202132938    0.121865719    0.156672113
 542   Q   :   -0.131581162   -0.197311040    0.150071254
 543   Q   :   -0.031937743    0.255556235   -0.005021319
 544   Q   :    0.148515043   -0.050836614   -0.146519116
 545   Q   :   -0.041484992    0.249964913    0.054088108
 546   Q   :    0.029696157   -0.109425654   -0.252388522
 547   Q   :    0.003480409   -0.132999560    0.205217950
 548   Q   :    0.000354921   -0.275522448    0.121214491
 549   Q   :   -0.255571290    0.182399860    0.009984651
 550   Q   :    0.253865831    0.091226068   -0.139175676
 551   Q   :    0.229146089    0.006335431    0.178600257
 552   Q   :    0.013881763    0.141407873   -0.260249620
 553   Q   :   -0.251389876   -0.148158142    0.084633283
 554   Q   :   -0.209169092    0.051049237   -0.102364312
 555   Q   :    0.221817025    0.064426559   -0.067100160
 556   Q   :   -0.015510505   -0.109995612    0.165193543
 557   Q   :    0.133423567   -0.057588446   -0.217731659
 558   Q   :   -0.126928982   -0.170639532    0.150789563
 559   Q   :   -0.004003882    0.211747219    0.070651013
 560   Q   :    0.206266962    0.094564524   -0.164896259
 561   Q   :    0.045716988    0.034449029    0.321635426
 562   Q   :   -0.252829128   -0.133063216   -0.158499020
 563   Q   :    0.258431253   -0.117644117   -0.089917859
 564   Q   :   -0.046542151    0.071967279    0.300585703
 565   Q   :   -0.204692814    0.048933202   -0.210708536
 566   Q   :    0.228275268   -0.173888693    0.071230911
 567   Q   :   -0.260765759   -0.036223517    0.105778582
 568   Q   :    0.046877136    0.211654084   -0.167559848
 569   Q   :    0.210973568    0.106564550    0.155464439
 570   Q   :   -0.105621564   -0.252291309    0.013819999
 571   Q   :   -0.105941583    0.146036102   -0.171667905
 572   Q   :   -0.121183620    0.245762063    0.110406624
 573   Q   :    0.085608562   -0.048972032   -0.247672916
 574   Q   :    0.033630983   -0.195293906    0.132834929
 575   Q   :   -0.184227964   -0.210477481    0.069817199
 576   Q   :    0.243385458    0.019885829    0.092787118
 577   Q   :   -0.070174948    0.186916460   -0.159965635
 578   Q   :    0.118885430    0.159613541   -0.211976702
 579   Q   :    0.039072722    0.024657823    0.256859430
 580   Q   :   -0.151269554   -0.177998266   -0.046335704
 581   Q   :    0.044521766   -0.265791562    0.119106400
 582   Q   :    0.112346399    0.099466262   -0.229576271
 583   Q   :   -0.159422455    0.158592068    0.114261119
 584   Q   :   -0.252706878    0.066863847    0.144487191
 585   Q   :    0.048129302   -0.285857751   -0.095647968
 586   Q   :    0.191302796    0.214590791   -0.046758002
 587   Q   :    0.242139046    0.055920467   -0.167321413
 588   Q   :    0.033209531   -0.123942879    0.240369790
 589   Q   :   -0.277072294    0.073146094   -0.086161780
 590   Q   :    0.078181106    0.220821545    0.038342395
 591   Q   :    0.137933242   -0.260557747    0.002905366
 592   Q   :   -0.213737687    0.027403392   -0.053703063
 593   Q   :    0.023888792    0.284732736   -0.090034465
 594   Q   :   -0.064085248   -0.069649369    0.289121371
 595   Q   :    0.030462345   -0.210416064   -0.204222158
 596   Q   :    0.213632071   -0.171866577   -0.027057303
 597   Q   :   -0.039157078    0.237707985    0.166532726
 598   Q   :   -0.181585276   -0.048445482   -0.149668539
 599   Q   :    0.210202733   -0.054889781   -0.154918329
 600   Q   :   -0.260859155    0.024910820   -0.098156306
 601   Q   :    0.048086502    0.019465712    0.246073521
 602   Q   :    0.073894234    0.286290679    0.012668700
 603   Q   :    0.201957146   -0.204990786    0.010258827
 604   Q   :   -0.269864305   -0.084452807   -0.028621778
 605   Q   :    0.278476051    0.018674161   -0.106971124
 606   Q   :   -0.187451535   -0.151539315   -0.118525243
 607   Q   :   -0.089296912    0.136611804    0.231487680
 608   Q   :   -0.178760653    0.011697712    0.188344135
 609   Q   :   -0.031272754    0.085650430   -0.253631237
 610   Q   :    0.190638824   -0.099240136    0.065960687
 611   Q   :    0.246863053    0.155873326   -0.046122230
 612   Q   :    0.025458140   -0.279119205    0.076295932
 613   Q   :   -0.279634288    0.121412407   -0.027290904
 614   Q   :   -0.122903545    0.213829506    0.177030745
 615   Q   :   -0.060428012   -0.052249973   -0.259941543
 616   Q   :    0.185376309   -0.156147815    0.081136286

Difference to translation invariance:
           :    0.0004109541   -0.0001404911    0.0005474476

Difference to rotation invariance:
           :    0.0130393048   -0.0007945703   -0.0161030140

Norm of the cartesian gradient     ...    6.2155315373
RMS gradient                       ...    0.1445863489
MAX gradient                       ...    0.3497785489

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

Total SCF gradient time            ...      205.291 sec

One electron gradient       ....      24.797 sec  ( 12.1%)
RI-J Coulomb gradient       ....      10.262 sec  (  5.0%)
COSX gradient               ....     131.223 sec  ( 63.9%)
XC gradient                 ....      15.904 sec  (  7.7%)

Maximum memory used throughout the entire SCFGRAD-calculation: 792.9 MB

                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final090.orca.gbw
Electron density                                ... final090.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (21.138934, 21.080937 20.550475)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.97353       0.98930      -1.22873
Nuclear contribution   :      1.62112      -5.31651      -2.13318
                        -----------------------------------------
Total Dipole Moment    :      3.59465      -4.32721      -3.36191
                        -----------------------------------------
Magnitude (a.u.)       :      6.55352
Magnitude (Debye)      :     16.65773



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002016     0.001262     0.001150 
Rotational constants in MHz :    60.440594    37.819029    34.461367 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     5.319934     1.557010    -3.496097 
x,y,z [Debye]:    13.522197     3.957606    -8.886372 

 

Timings for individual modules:

Sum of individual times         ...      909.905 sec (=  15.165 min)
GTO integral calculation        ...       12.948 sec (=   0.216 min)   1.4 %
SCF iterations                  ...      687.166 sec (=  11.453 min)  75.5 %
SCF Gradient evaluation         ...      209.791 sec (=   3.497 min)  23.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 15 minutes 17 seconds 563 msec
