
                                 *****************
                                 * 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 = final060.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  11.94  11.1  11.84  #1
| 28>   H  11.81  12.13  11.71  #2
| 29>   H  12.26  10.68  10.92  #3
| 30>   C  10.53  10.57  12.23  #4
| 31>   H  10.76  9.71  12.9  #5
| 32>   H  10.15  11.34  12.85  #6
| 33>   C  9.51  10.26  11.17  #7
| 34>   H  8.58  10.15  11.68  #8
| 35>   H  9.71  9.31  10.74  #9
| 36>   C  9.32  11.47  10.2  #10
| 37>   H  10.23  11.72  9.69  #11
| 38>   H  9.01  12.4  10.66  #12
| 39>   O  8.38  11.09  9.24  #13
| 40>   H  8.06  11.86  8.82  #14
| 41>   O  12.98  10.91  12.84  #15
| 42>   H  13.66  11.6  12.62  #16
| 43>   O  5.91  12.69  9.49  #17
| 44>   H  6.7  13.23  9.29  #18
| 45>   H  5.45  13.35  10.01  #19
| 46>   O  11.4  12.16  7.59  #20
| 47>   H  10.81  12.11  6.82  #21
| 48>   H  10.94  12.8  8.18  #22
| 49>   O  13.07  7.47  12.11  #23
| 50>   H  12.7  8.04  11.45  #24
| 51>   H  12.44  7.52  12.88  #25
| 52>   O  9.19  7.07  12.1  #26
| 53>   H  8.42  7.6  11.97  #27
| 54>   H  8.88  6.12  12.12  #28
| 55>   O  12.42  8.81  14.69  #29
| 56>   H  13.04  8.04  14.89  #30
| 57>   H  12.86  9.43  14.02  #31
| 58>   O  7.93  8.58  8.14  #32
| 59>   H  8.8  8.89  7.9  #33
| 60>   H  7.71  9.55  8.48  #34
| 61>   O  2.79  12.65  8.48  #35
| 62>   H  2.88  12.77  7.55  #36
| 63>   H  3.68  12.32  8.74  #37
| 64>   O  10.75  9.12  7.63  #38
| 65>   H  11  8.67  6.76  #39
| 66>   H  10.79  10.1  7.5  #40
| 67>   O  15.14  12.83  11.63  #41
| 68>   H  15.32  12.63  10.69  #42
| 69>   H  15.56  12.28  12.23  #43
| 70>   O  11.08  7.31  10.01  #44
| 71>   H  10.27  7.22  10.52  #45
| 72>   H  10.92  8.08  9.38  #46
| 73>   O  10.89  12.85  14.89  #47
| 74>   H  10.75  13.47  14.15  #48
| 75>   H  11.8  12.9  15.13  #49
| 76>   O  6.51  6.23  7.86  #50
| 77>   H  7.01  7.06  8.09  #51
| 78>   H  7.22  5.59  7.75  #52
| 79>   O  12.32  14.2  5.64  #53
| 80>   H  11.91  13.76  4.92  #54
| 81>   H  12.08  13.71  6.39  #55
| 82>   O  15.76  7.22  11.3  #56
| 83>   H  16.4  6.92  12.04  #57
| 84>   H  14.91  7.46  11.68  #58
| 85>   O  7.52  9.74  5.72  #59
| 86>   H  6.83  9.5  5.11  #60
| 87>   H  7.21  9.12  6.44  #61
| 88>   O  10.42  14.59  8.74  #62
| 89>   H  9.91  14.9  8  #63
| 90>   H  11.17  15.19  8.83  #64
| 91>   O  8.02  13.35  7.37  #65
| 92>   H  7.99  14.3  7.18  #66
| 93>   H  7.74  13.06  6.49  #67
| 94>   O  10.89  14.74  12.73  #68
| 95>   H  10.74  15.56  13.25  #69
| 96>   H  11.68  14.84  12.23  #70
| 97>   O  13.84  12.63  8.85  #71
| 98>   H  13.04  12.24  8.45  #72
| 99>   H  13.96  13.46  8.44  #73
|100>   O  8.74  4.32  12.26  #74
|101>   H  8.97  3.57  12.87  #75
|102>   H  9.39  4.01  11.61  #76
|103>   O  6.75  8.17  12.6  #77
|104>   H  5.95  7.66  12.64  #78
|105>   H  6.42  9.08  12.51  #79
|106>   O  12.49  4.76  11.67  #80
|107>   H  12.65  4.78  10.73  #81
|108>   H  12.49  5.73  11.82  #82
|109>   O  5.55  10.64  11.84  #83
|110>   H  4.85  10.14  11.4  #84
|111>   H  5.91  11.25  11.14  #85
|112>   O  10.35  10.19  15.8  #86
|113>   H  11.14  9.71  15.51  #87
|114>   H  10.43  11.06  15.42  #88
|115>   O  5.11  10.44  8.06  #89
|116>   H  5.02  10.76  7.16  #90
|117>   H  5.31  11.2  8.56  #91
|118>   O  10.86  6.15  14.05  #92
|119>   H  10.39  6.65  13.36  #93
|120>   H  10.87  6.66  14.89  #94
|121>   O  8.08  15.21  10.45  #95
|122>   H  8.04  14.97  11.34  #96
|123>   H  8.89  14.82  10.15  #97
|124>   O  15.98  11.93  14.13  #98
|125>   H  16.89  12.19  14.3  #99
|126>   H  16.2  10.99  14.1  #100
|127>   O  13.78  6.3  15.06  #101
|128>   H  12.89  6.06  14.73  #102
|129>   H  14.36  6.46  14.33  #103
|130>   O  13.5  14.92  11.18  #104
|131>   H  14.06  14.22  11.56  #105
|132>   H  13.74  15.75  11.58  #106
|133>   O  5.33  15.22  10.71  #107
|134>   H  4.95  15.48  11.51  #108
|135>   H  6.24  15.58  10.74  #109
|136>   O  10  11.38  5.46  #110
|137>   H  9.27  10.75  5.54  #111
|138>   H  10.6  10.97  4.74  #112
|139>   Q  0.6645  6.35$  14.9$  0.79$
|140>   Q  0.6645  7.23$  14.13$  -0.14$
|141>   Q  -1.3290  6.93$  14.32$  0.58$
|142>   Q  0.6645  4.29$  8.67$  0.82$
|143>   Q  0.6645  4.84$  7.22$  1.03$
|144>   Q  -1.3290  4.57$  8$  1.28$
|145>   Q  0.6645  16.62$  5.12$  13.46$
|146>   Q  0.6645  16.92$  6.25$  14.42$
|147>   Q  -1.3290  16.86$  5.92$  13.64$
|148>   Q  0.6645  17.73$  15.27$  8.36$
|149>   Q  0.6645  18.77$  15.58$  7.31$
|150>   Q  -1.3290  18.35$  15.71$  8.05$
|151>   Q  0.6645  16.1$  15.46$  12.59$
|152>   Q  0.6645  17.1$  16.44$  12.07$
|153>   Q  -1.3290  16.84$  15.68$  12.28$
|154>   Q  0.6645  19.91$  15.49$  17.4$
|155>   Q  0.6645  20.42$  14.27$  18.15$
|156>   Q  -1.3290  20.05$  14.67$  17.51$
|157>   Q  0.6645  9.98$  15.21$  18.06$
|158>   Q  0.6645  9.17$  16.22$  18.88$
|159>   Q  -1.3290  9.62$  15.53$  18.76$
|160>   Q  0.6645  10.47$  2.34$  6.09$
|161>   Q  0.6645  10.29$  3.5$  7.14$
|162>   Q  -1.3290  10.15$  3.06$  6.41$
|163>   Q  0.6645  2.86$  14.54$  12.71$
|164>   Q  0.6645  3.97$  14.21$  13.82$
|165>   Q  -1.3290  3.43$  14.68$  13.33$
|166>   Q  0.6645  7.36$  17.96$  9.12$
|167>   Q  0.6645  6.54$  18.83$  8.16$
|168>   Q  -1.3290  6.94$  18.15$  8.42$
|169>   Q  0.6645  16.2$  18.6$  10.19$
|170>   Q  0.6645  16.12$  19.36$  11.52$
|171>   Q  -1.3290  15.86$  18.81$  10.94$
|172>   Q  0.6645  1.41$  17.74$  6.03$
|173>   Q  0.6645  0.68$  16.48$  6.66$
|174>   Q  -1.3290  0.74$  17.23$  6.26$
|175>   Q  0.6645  11.03$  11.46$  18.64$
|176>   Q  0.6645  10.39$  10.48$  17.78$
|177>   Q  -1.3290  10.7$  10.73$  18.5$
|178>   Q  0.6645  8.17$  1.3$  14.2$
|179>   Q  0.6645  7.42$  0.86$  15.38$
|180>   Q  -1.3290  7.71$  0.74$  14.63$
|181>   Q  0.6645  11.73$  4.85$  4.06$
|182>   Q  0.6645  11.49$  4.19$  5.54$
|183>   Q  -1.3290  11.92$  4.65$  4.93$
|184>   Q  0.6645  1.58$  7.02$  9.04$
|185>   Q  0.6645  1.29$  6.05$  10.2$
|186>   Q  -1.3290  1.16$  6.71$  9.67$
|187>   Q  0.6645  9.69$  18.39$  17.84$
|188>   Q  0.6645  10.11$  19.52$  16.99$
|189>   Q  -1.3290  10.06$  18.72$  17.17$
|190>   Q  0.6645  14.27$  16.35$  13.77$
|191>   Q  0.6645  14.21$  14.88$  14.33$
|192>   Q  -1.3290  14.56$  15.59$  14.01$
|193>   Q  0.6645  8.85$  8.21$  4.23$
|194>   Q  0.6645  10.41$  7.91$  4.05$
|195>   Q  -1.3290  9.64$  8.17$  3.83$
|196>   Q  0.6645  17.19$  5.64$  9.96$
|197>   Q  0.6645  17.76$  5.48$  8.5$
|198>   Q  -1.3290  17.18$  5.55$  9.11$
|199>   Q  0.6645  2.92$  8.72$  10.69$
|200>   Q  0.6645  2.7$  9.79$  11.86$
|201>   Q  -1.3290  3.06$  9.09$  11.47$
|202>   Q  0.6645  9.05$  16.27$  6$
|203>   Q  0.6645  7.91$  16.87$  7.01$
|204>   Q  -1.3290  8.33$  16.26$  6.5$
|205>   Q  0.6645  19.04$  14.86$  5.01$
|206>   Q  0.6645  18.36$  13.54$  5.34$
|207>   Q  -1.3290  18.53$  14.36$  5.48$
|208>   Q  0.6645  14.54$  7.57$  19.63$
|209>   Q  0.6645  13.43$  7.04$  18.87$
|210>   Q  -1.3290  13.88$  7.66$  19.14$
|211>   Q  0.6645  3.5$  13.27$  1.2$
|212>   Q  0.6645  3.87$  13.92$  -0.11$
|213>   Q  -1.3290  3.61$  13.92$  0.69$
|214>   Q  0.6645  2.85$  11.42$  3.08$
|215>   Q  0.6645  2.65$  11.64$  1.62$
|216>   Q  -1.3290  3.11$  11.67$  2.32$
|217>   Q  0.6645  17.05$  14.1$  10.39$
|218>   Q  0.6645  17.08$  12.81$  9.55$
|219>   Q  -1.3290  17.07$  13.66$  9.68$
|220>   Q  0.6645  16.82$  8.09$  16.73$
|221>   Q  0.6645  16.85$  6.68$  17.35$
|222>   Q  -1.3290  16.97$  7.28$  16.72$
|223>   Q  0.6645  12.78$  4.42$  17.86$
|224>   Q  0.6645  13.76$  5.22$  17.01$
|225>   Q  -1.3290  13.3$  5.06$  17.68$
|226>   Q  0.6645  20.99$  13.15$  11.79$
|227>   Q  0.6645  21.43$  12.42$  13.02$
|228>   Q  -1.3290  20.93$  12.57$  12.38$
|229>   Q  0.6645  14.59$  15.09$  18.89$
|230>   Q  0.6645  13.34$  15.85$  18.44$
|231>   Q  -1.3290  13.82$  15.19$  18.59$
|232>   Q  0.6645  8.23$  6.46$  5.84$
|233>   Q  0.6645  6.78$  6.85$  5.48$
|234>   Q  -1.3290  7.6$  6.69$  5.34$
|235>   Q  0.6645  7.48$  14.76$  17.05$
|236>   Q  0.6645  6.04$  15.21$  16.8$
|237>   Q  -1.3290  6.83$  15.31$  17.02$
|238>   Q  0.6645  12.99$  15.8$  9.65$
|239>   Q  0.6645  12.17$  17.02$  9.23$
|240>   Q  -1.3290  12.63$  16.32$  9.12$
|241>   Q  0.6645  5.32$  8.52$  3.06$
|242>   Q  0.6645  4.83$  8.2$  4.45$
|243>   Q  -1.3290  5.24$  8.65$  3.88$
|244>   Q  0.6645  11.27$  14.44$  16.6$
|245>   Q  0.6645  11.78$  15.86$  16.86$
|246>   Q  -1.3290  11.21$  15.27$  16.66$
|247>   Q  0.6645  9.32$  18.17$  10.17$
|248>   Q  0.6645  8.45$  16.89$  10.59$
|249>   Q  -1.3290  8.62$  17.72$  10.43$
|250>   Q  0.6645  5.92$  5.54$  17.06$
|251>   Q  0.6645  6.12$  6.99$  16.86$
|252>   Q  -1.3290  6$  6.23$  16.6$
|253>   Q  0.6645  11.77$  19.29$  9.96$
|254>   Q  0.6645  10.86$  19.09$  8.75$
|255>   Q  -1.3290  11.22$  18.86$  9.49$
|256>   Q  0.6645  11.72$  12.26$  2.75$
|257>   Q  0.6645  12.38$  13.63$  2.43$
|258>   Q  -1.3290  11.84$  13.12$  2.82$
|259>   Q  0.6645  15.97$  2.58$  12.84$
|260>   Q  0.6645  16.81$  2.75$  14.01$
|261>   Q  -1.3290  16.16$  2.94$  13.55$
|262>   Q  0.6645  7.56$  -0.19$  10.96$
|263>   Q  0.6645  7.27$  1.29$  10.8$
|264>   Q  -1.3290  7.3$  0.5$  10.54$
|265>   Q  0.6645  5.93$  16.85$  19.68$
|266>   Q  0.6645  6.31$  15.91$  18.6$
|267>   Q  -1.3290  6.05$  16.08$  19.4$
|268>   Q  0.6645  20.32$  12.21$  8.61$
|269>   Q  0.6645  19.33$  13.28$  8.21$
|270>   Q  -1.3290  20$  12.8$  8.12$
|271>   Q  0.6645  5.63$  1.94$  16.61$
|272>   Q  0.6645  6.33$  3.15$  15.81$
|273>   Q  -1.3290  6.25$  2.5$  16.38$
|274>   Q  0.6645  7.86$  5.51$  15.84$
|275>   Q  0.6645  9.32$  5.24$  15.33$
|276>   Q  -1.3290  8.6$  5.06$  15.75$
|277>   Q  0.6645  6.54$  13.28$  13.81$
|278>   Q  0.6645  7.71$  13.93$  14.41$
|279>   Q  -1.3290  7.17$  13.82$  13.82$
|280>   Q  0.6645  16.92$  8.45$  7.86$
|281>   Q  0.6645  16.21$  7.29$  8.66$
|282>   Q  -1.3290  16.34$  8.11$  8.43$
|283>   Q  0.6645  10.29$  15.39$  22.21$
|284>   Q  0.6645  10.17$  15.22$  20.71$
|285>   Q  -1.3290  10.55$  15.17$  21.46$
|286>   Q  0.6645  5.16$  17.41$  13.02$
|287>   Q  0.6645  4.36$  18.09$  14.03$
|288>   Q  -1.3290  4.56$  17.93$  13.24$
|289>   Q  0.6645  1.27$  14.36$  7.51$
|290>   Q  0.6645  -0.19$  14.46$  7.85$
|291>   Q  -1.3290  0.56$  14.77$  7.72$
|292>   Q  0.6645  18.73$  7.69$  16.15$
|293>   Q  0.6645  20.07$  7.62$  15.21$
|294>   Q  -1.3290  19.57$  7.87$  15.91$
|295>   Q  0.6645  19.18$  13.1$  13.36$
|296>   Q  0.6645  18.11$  14.18$  13.37$
|297>   Q  -1.3290  18.54$  13.53$  13.67$
|298>   Q  0.6645  2.5$  7.38$  6.07$
|299>   Q  0.6645  1.29$  7.94$  6.78$
|300>   Q  -1.3290  1.67$  7.4$  6.25$
|301>   Q  0.6645  1.05$  9.88$  4.1$
|302>   Q  0.6645  0.69$  11.28$  4.27$
|303>   Q  -1.3290  1.19$  10.68$  4.01$
|304>   Q  0.6645  10.2$  15.53$  2.78$
|305>   Q  0.6645  11.03$  16.51$  2.2$
|306>   Q  -1.3290  10.33$  16.15$  2.25$
|307>   Q  0.6645  1.88$  14.19$  10.11$
|308>   Q  0.6645  0.96$  14.69$  11.21$
|309>   Q  -1.3290  1.62$  14.27$  10.88$
|310>   Q  0.6645  5.01$  6.66$  6.67$
|311>   Q  0.6645  4.8$  6.07$  5.29$
|312>   Q  -1.3290  4.76$  6.69$  5.89$
|313>   Q  0.6645  14.9$  20.78$  14.14$
|314>   Q  0.6645  15.33$  19.73$  15.07$
|315>   Q  -1.3290  15.46$  20.35$  14.57$
|316>   Q  0.6645  9.33$  1.69$  19.07$
|317>   Q  0.6645  8.89$  2.72$  18.04$
|318>   Q  -1.3290  9.37$  2.08$  18.34$
|319>   Q  0.6645  11.32$  5.99$  2.17$
|320>   Q  0.6645  9.84$  6.1$  2.63$
|321>   Q  -1.3290  10.58$  5.69$  2.46$
|322>   Q  0.6645  4.77$  2.05$  6.43$
|323>   Q  0.6645  4.72$  3.47$  6.88$
|324>   Q  -1.3290  4.92$  2.86$  6.36$
|325>   Q  0.6645  17.42$  12.43$  16.8$
|326>   Q  0.6645  18.73$  13.06$  16.2$
|327>   Q  -1.3290  18.25$  12.43$  16.54$
|328>   Q  0.6645  15.86$  10.13$  9.17$
|329>   Q  0.6645  15.14$  11.52$  9.12$
|330>   Q  -1.3290  15.82$  10.98$  9.23$
|331>   Q  0.6645  19.42$  7.84$  19.31$
|332>   Q  0.6645  19.6$  8.35$  17.9$
|333>   Q  -1.3290  19.46$  8.44$  18.71$
|334>   Q  0.6645  16.73$  10.46$  20.29$
|335>   Q  0.6645  17.71$  10.18$  19.15$
|336>   Q  -1.3290  17.04$  10.58$  19.52$
|337>   Q  0.6645  8.58$  7.82$  1.97$
|338>   Q  0.6645  8.59$  7.36$  0.41$
|339>   Q  -1.3290  8.38$  7.34$  1.26$
|340>   Q  0.6645  15.44$  14.13$  5.6$
|341>   Q  0.6645  14.04$  14.71$  5.34$
|342>   Q  -1.3290  14.87$  14.62$  5.21$
|343>   Q  0.6645  4.8$  20.22$  9.67$
|344>   Q  0.6645  6.2$  20.64$  9.59$
|345>   Q  -1.3290  5.51$  20.38$  9.28$
|346>   Q  0.6645  1.33$  4.07$  14.3$
|347>   Q  0.6645  2.48$  5.12$  13.91$
|348>   Q  -1.3290  1.82$  4.59$  13.78$
|349>   Q  0.6645  13.55$  13.25$  16.42$
|350>   Q  0.6645  14.74$  12.81$  15.58$
|351>   Q  -1.3290  14.07$  13.26$  15.76$
|352>   Q  0.6645  13.49$  18.38$  4.72$
|353>   Q  0.6645  13.58$  17.33$  5.75$
|354>   Q  -1.3290  13.23$  17.7$  5.1$
|355>   Q  0.6645  21.09$  10.53$  10.53$
|356>   Q  0.6645  22.12$  11.14$  9.63$
|357>   Q  -1.3290  21.37$  10.83$  9.8$
|358>   Q  0.6645  11.24$  19.89$  12.55$
|359>   Q  0.6645  9.81$  19.28$  12.65$
|360>   Q  -1.3290  10.64$  19.33$  12.81$
|361>   Q  0.6645  1.46$  8.91$  14.53$
|362>   Q  0.6645  1.44$  9.22$  16.06$
|363>   Q  -1.3290  1.8$  9.11$  15.26$
|364>   Q  0.6645  12.95$  5.35$  8.05$
|365>   Q  0.6645  11.8$  6.17$  8.78$
|366>   Q  -1.3290  12.13$  5.53$  8.3$
|367>   Q  0.6645  8.15$  4.79$  21.35$
|368>   Q  0.6645  8.02$  6.01$  20.39$
|369>   Q  -1.3290  7.75$  5.33$  20.8$
|370>   Q  0.6645  7.81$  20.84$  13.4$
|371>   Q  0.6645  7.26$  19.52$  12.6$
|372>   Q  -1.3290  7.74$  20.25$  12.74$
|373>   Q  0.6645  2$  12.34$  11.61$
|374>   Q  0.6645  2.03$  11.67$  12.97$
|375>   Q  -1.3290  2.03$  11.67$  12.11$
|376>   Q  0.6645  6.56$  15.79$  4.98$
|377>   Q  0.6645  5.05$  16.02$  4.78$
|378>   Q  -1.3290  5.87$  16.16$  4.67$
|379>   Q  0.6645  13.73$  19.97$  10.77$
|380>   Q  0.6645  13.39$  21.34$  10.19$
|381>   Q  -1.3290  13.24$  20.63$  10.59$
|382>   Q  0.6645  11.88$  17.94$  17.44$
|383>   Q  0.6645  13.43$  18.03$  17.39$
|384>   Q  -1.3290  12.68$  17.64$  17.55$
|385>   Q  0.6645  18.49$  17.61$  14.86$
|386>   Q  0.6645  19.31$  18$  13.61$
|387>   Q  -1.3290  18.91$  17.49$  14.14$
|388>   Q  0.6645  13.19$  6.01$  1.93$
|389>   Q  0.6645  13.37$  6.86$  3.2$
|390>   Q  -1.3290  13.1$  6.7$  2.42$
|391>   Q  0.6645  20.55$  15.44$  12.37$
|392>   Q  0.6645  20.56$  15.75$  10.83$
|393>   Q  -1.3290  20.68$  15.27$  11.52$
|394>   Q  0.6645  13.65$  10.21$  5.72$
|395>   Q  0.6645  13.46$  10.99$  4.36$
|396>   Q  -1.3290  13.25$  10.46$  5.01$
|397>   Q  0.6645  17.46$  17.67$  16.55$
|398>   Q  0.6645  18.42$  18.53$  17.35$
|399>   Q  -1.3290  17.93$  18.37$  16.69$
|400>   Q  0.6645  6.98$  9.08$  0.87$
|401>   Q  0.6645  6.92$  10.5$  1.47$
|402>   Q  -1.3290  7.22$  9.88$  0.95$
|403>   Q  0.6645  10.36$  17.76$  14.11$
|404>   Q  0.6645  10.54$  16.71$  15.28$
|405>   Q  -1.3290  10.3$  17.03$  14.52$
|406>   Q  0.6645  8.58$  13.88$  19.81$
|407>   Q  0.6645  8.87$  12.5$  20.48$
|408>   Q  -1.3290  8.39$  13.14$  20.12$
|409>   Q  0.6645  3.2$  18.47$  3.58$
|410>   Q  0.6645  2.95$  17.16$  4.46$
|411>   Q  -1.3290  2.8$  17.76$  3.86$
|412>   Q  0.6645  3.75$  8.86$  8.58$
|413>   Q  0.6645  3.88$  7.4$  8.98$
|414>   Q  -1.3290  3.48$  8.1$  8.69$
|415>   Q  0.6645  12.98$  11.94$  17.9$
|416>   Q  0.6645  12.82$  13.39$  18.35$
|417>   Q  -1.3290  12.61$  12.68$  17.97$
|418>   Q  0.6645  15.21$  4.66$  8.19$
|419>   Q  0.6645  14.77$  4.5$  6.63$
|420>   Q  -1.3290  14.68$  4.47$  7.5$
|421>   Q  0.6645  7.62$  10.35$  18.16$
|422>   Q  0.6645  7.45$  11.54$  19.05$
|423>   Q  -1.3290  7.26$  11.07$  18.42$
|424>   Q  0.6645  8.92$  8.1$  19.54$
|425>   Q  0.6645  10.09$  7.62$  20.47$
|426>   Q  -1.3290  9.3$  7.72$  20.22$
|427>   Q  0.6645  17.39$  15.76$  15.07$
|428>   Q  0.6645  15.99$  15.89$  15.56$
|429>   Q  -1.3290  16.83$  15.97$  15.62$
|430>   Q  0.6645  2.69$  4.47$  6.89$
|431>   Q  0.6645  2.53$  3.63$  8.08$
|432>   Q  -1.3290  2.92$  4.2$  7.63$
|433>   Q  0.6645  2.96$  16.78$  8.97$
|434>   Q  0.6645  1.61$  16.65$  8.57$
|435>   Q  -1.3290  2.18$  17.04$  8.97$
|436>   Q  0.6645  12.38$  2.36$  14.31$
|437>   Q  0.6645  12.17$  3.17$  13.09$
|438>   Q  -1.3290  12.08$  2.49$  13.57$
|439>   Q  0.6645  9.19$  3.17$  14.94$
|440>   Q  0.6645  10.35$  2.52$  14.21$
|441>   Q  -1.3290  9.56$  2.68$  14.31$
|442>   Q  0.6645  20.55$  10.2$  15.43$
|443>   Q  0.6645  19.74$  11.3$  14.93$
|444>   Q  -1.3290  20.43$  10.89$  15.03$
|445>   Q  0.6645  7.01$  18.15$  4.38$
|446>   Q  0.6645  7.79$  19.29$  4.94$
|447>   Q  -1.3290  7.14$  18.98$  4.53$
|448>   Q  0.6645  16.93$  14.06$  19.1$
|449>   Q  0.6645  16.8$  12.55$  19.64$
|450>   Q  -1.3290  16.55$  13.36$  19.41$
|451>   Q  0.6645  11.49$  6.57$  5.77$
|452>   Q  0.6645  12.53$  7.67$  5.6$
|453>   Q  -1.3290  11.75$  7.39$  5.68$
|454>   Q  0.6645  2.13$  16.93$  15.13$
|455>   Q  0.6645  3.27$  16.32$  14.53$
|456>   Q  -1.3290  2.92$  16.78$  15.09$
|457>   Q  0.6645  10.5$  9.77$  2.68$
|458>   Q  0.6645  10.61$  10.63$  1.47$
|459>   Q  -1.3290  10.81$  10.37$  2.23$
|460>   Q  0.6645  18.59$  7.47$  6.56$
|461>   Q  0.6645  19.27$  8.69$  7$
|462>   Q  -1.3290  18.67$  8.3$  6.66$
|463>   Q  0.6645  14.84$  3.45$  4.53$
|464>   Q  0.6645  13.97$  4.69$  4.81$
|465>   Q  -1.3290  14.68$  4.28$  4.77$
|466>   Q  0.6645  15.25$  10.6$  18.41$
|467>   Q  0.6645  14.01$  9.57$  18.27$
|468>   Q  -1.3290  14.42$  10.35$  18.27$
|469>   Q  0.6645  14.47$  8.98$  7.56$
|470>   Q  0.6645  13.01$  9.57$  7.61$
|471>   Q  -1.3290  13.85$  9.59$  7.46$
|472>   Q  0.6645  15.07$  5.52$  18.42$
|473>   Q  0.6645  16.18$  4.47$  17.9$
|474>   Q  -1.3290  15.87$  5.17$  18.29$
|475>   Q  0.6645  12.5$  7.92$  20.79$
|476>   Q  0.6645  12.22$  7.65$  22.29$
|477>   Q  -1.3290  12.06$  7.58$  21.44$
|478>   Q  0.6645  21.03$  7.97$  13.3$
|479>   Q  0.6645  22.07$  6.82$  13.8$
|480>   Q  -1.3290  21.55$  7.51$  13.85$
|481>   Q  0.6645  4.17$  6.58$  15.61$
|482>   Q  0.6645  2.79$  7.47$  15.56$
|483>   Q  -1.3290  3.3$  6.74$  15.63$
|484>   Q  0.6645  12.62$  18.03$  12.28$
|485>   Q  0.6645  14.18$  18.06$  11.93$
|486>   Q  -1.3290  13.42$  17.75$  12.22$
|487>   Q  0.6645  14.61$  3.92$  11.34$
|488>   Q  0.6645  15.99$  3.98$  10.98$
|489>   Q  -1.3290  15.26$  3.65$  10.99$
|490>   Q  0.6645  6.57$  12.42$  4.11$
|491>   Q  0.6645  7.8$  13.19$  4.31$
|492>   Q  -1.3290  7.06$  12.94$  4.54$
|493>   Q  0.6645  9.13$  10.34$  21.44$
|494>   Q  0.6645  9.96$  10.65$  20.41$
|495>   Q  -1.3290  9.74$  10.75$  21.14$
|496>   Q  0.6645  5.07$  11.68$  13.16$
|497>   Q  0.6645  4.51$  11.82$  14.58$
|498>   Q  -1.3290  5.06$  11.98$  13.96$
|499>   Q  0.6645  2.93$  14.72$  5.67$
|500>   Q  0.6645  3.78$  15.58$  6.69$
|501>   Q  -1.3290  3.44$  15.36$  5.94$
|502>   Q  0.6645  3.39$  14.65$  15.83$
|503>   Q  0.6645  4.03$  13.39$  16.11$
|504>   Q  -1.3290  4$  14.19$  16.08$
|505>   Q  0.6645  13.88$  2.78$  16.35$
|506>   Q  0.6645  14.55$  2.51$  14.96$
|507>   Q  -1.3290  14.05$  2.36$  15.64$
|508>   Q  0.6645  12.58$  1.71$  18.23$
|509>   Q  0.6645  11.34$  2.62$  17.96$
|510>   Q  -1.3290  12.17$  2.45$  18.02$
|511>   Q  0.6645  4.46$  21.04$  12.27$
|512>   Q  0.6645  4.53$  19.57$  11.85$
|513>   Q  -1.3290  4.5$  20.41$  11.73$
|514>   Q  0.6645  20.38$  10.17$  12.83$
|515>   Q  0.6645  19.43$  9.27$  11.89$
|516>   Q  -1.3290  19.98$  9.43$  12.52$
|517>   Q  0.6645  0.49$  11.66$  14.71$
|518>   Q  0.6645  1.03$  13.05$  15.1$
|519>   Q  -1.3290  0.95$  12.37$  14.6$
|520>   Q  0.6645  5.34$  6.1$  9.59$
|521>   Q  0.6645  4.04$  5.41$  9.19$
|522>   Q  -1.3290  4.53$  5.92$  9.67$
|523>   Q  0.6645  19.13$  10.77$  5.43$
|524>   Q  0.6645  19.55$  11.84$  6.27$
|525>   Q  -1.3290  19.41$  11.51$  5.53$
|526>   Q  0.6645  17.8$  3.33$  11.86$
|527>   Q  0.6645  18.52$  4.7$  11.82$
|528>   Q  -1.3290  17.99$  4.09$  11.58$
|529>   Q  0.6645  9.73$  13.47$  2.6$
|530>   Q  0.6645  8.53$  14.34$  2$
|531>   Q  -1.3290  8.99$  13.9$  2.62$
|532>   Q  0.6645  18.25$  9.4$  13.8$
|533>   Q  0.6645  17.23$  8.82$  13.04$
|534>   Q  -1.3290  17.48$  9.2$  13.68$
|535>   Q  0.6645  4.76$  1.5$  12.95$
|536>   Q  0.6645  5.15$  2.31$  11.75$
|537>   Q  -1.3290  4.61$  1.89$  12.25$
|538>   Q  0.6645  13.76$  16.52$  7.63$
|539>   Q  0.6645  15$  16.02$  6.66$
|540>   Q  -1.3290  14.54$  16.57$  7.17$
|541>   Q  0.6645  9.32$  13.16$  16.05$
|542>   Q  0.6645  8.01$  12.47$  16.75$
|543>   Q  -1.3290  8.54$  13.09$  16.42$
|544>   Q  0.6645  7.53$  8.54$  14.84$
|545>   Q  0.6645  8.82$  9.01$  15.71$
|546>   Q  -1.3290  8$  8.87$  15.53$
|547>   Q  0.6645  6.4$  12.74$  2.02$
|548>   Q  0.6645  5.2$  11.86$  2.26$
|549>   Q  -1.3290  6.01$  12.04$  2.3$
|550>   Q  0.6645  6.99$  15.39$  13$
|551>   Q  0.6645  7.32$  16.62$  13.63$
|552>   Q  -1.3290  7$  16.24$  13.03$
|553>   Q  0.6645  17.1$  9.41$  4.96$
|554>   Q  0.6645  16.23$  10.37$  4.12$
|555>   Q  -1.3290  16.86$  10.17$  4.67$
|556>   Q  0.6645  4.58$  10.36$  4.92$
|557>   Q  0.6645  5.24$  11.73$  5.16$
|558>   Q  -1.3290  4.65$  11.15$  5.26$
|559>   Q  0.6645  6.78$  3.24$  7.13$
|560>   Q  0.6645  8.3$  3.4$  7.29$
|561>   Q  -1.3290  7.5$  3.38$  7.56$
|562>   Q  0.6645  5.14$  16.71$  8.06$
|563>   Q  0.6645  4.89$  15.78$  9.14$
|564>   Q  -1.3290  4.71$  16.14$  8.43$
|565>   Q  0.6645  15.84$  12.27$  2.89$
|566>   Q  0.6645  14.93$  12.69$  4.15$
|567>   Q  -1.3290  15.26$  12.15$  3.56$
|568>   Q  0.6645  3.65$  7.45$  12.38$
|569>   Q  0.6645  4.27$  6.17$  11.9$
|570>   Q  -1.3290  4.11$  6.78$  12.45$
|571>   Q  0.6645  4.34$  15.62$  1.75$
|572>   Q  0.6645  5.45$  16.34$  2.75$
|573>   Q  -1.3290  4.99$  16.16$  2.02$
|574>   Q  0.6645  21.25$  9.11$  8.55$
|575>   Q  0.6645  21.36$  7.66$  8.41$
|576>   Q  -1.3290  21.14$  8.43$  8.16$
|577>   Q  0.6645  10.18$  5.8$  7.45$
|578>   Q  0.6645  8.96$  5.59$  8.27$
|579>   Q  -1.3290  9.38$  5.64$  7.57$
|580>   Q  0.6645  15.05$  7.65$  4.35$
|581>   Q  0.6645  14.01$  8.79$  4.58$
|582>   Q  -1.3290  14.31$  8$  4.59$
|583>   Q  0.6645  10.35$  16.98$  4.16$
|584>   Q  0.6645  11.31$  16.87$  5.33$
|585>   Q  -1.3290  10.57$  16.84$  4.95$
|586>   Q  0.6645  3.79$  11.11$  16.43$
|587>   Q  0.6645  2.66$  11.09$  15.38$
|588>   Q  -1.3290  3.25$  11.44$  15.84$
|589>   Q  0.6645  18.36$  16.09$  18.74$
|590>   Q  0.6645  17.53$  15.83$  17.46$
|591>   Q  -1.3290  17.65$  15.95$  18.28$
|592>   Q  0.6645  4.19$  12.1$  19.06$
|593>   Q  0.6645  5.2$  11.03$  18.43$
|594>   Q  -1.3290  4.47$  11.31$  18.83$
|595>   Q  0.6645  7.38$  5.59$  2.2$
|596>   Q  0.6645  7.54$  5.52$  3.68$
|597>   Q  -1.3290  7.32$  5.21$  2.92$
|598>   Q  0.6645  2.83$  17.74$  11.9$
|599>   Q  0.6645  1.54$  17.52$  11.14$
|600>   Q  -1.3290  2.03$  17.79$  11.78$
|601>   Q  0.6645  15.9$  12.15$  7.13$
|602>   Q  0.6645  16.36$  11.72$  5.66$
|603>   Q  -1.3290  16.13$  12.24$  6.3$
|604>   Q  0.6645  10.84$  7.92$  17.09$
|605>   Q  0.6645  10.76$  6.38$  17.36$
|606>   Q  -1.3290  10.58$  7.11$  16.97$
|607>   Q  0.6645  14.89$  12.64$  20.4$
|608>   Q  0.6645  14.11$  11.29$  20.28$
|609>   Q  -1.3290  14.25$  12.08$  20.59$
|610>   Q  0.6645  13.12$  3.33$  8.34$
|611>   Q  0.6645  12.86$  1.83$  8.16$
|612>   Q  -1.3290  12.74$  2.56$  8.49$
|613>   Q  0.6645  19.87$  16.78$  8.95$
|614>   Q  0.6645  21.06$  17.88$  9.05$
|615>   Q  -1.3290  20.57$  17.24$  9.29$
|616>   Q  0.6645  13.76$  15.91$  2.07$
|617>   Q  0.6645  13.28$  16.78$  3.22$
|618>   Q  -1.3290  13.27$  16.49$  2.42$
|619>   Q  0.6645  11.03$  3.21$  9.38$
|620>   Q  0.6645  9.69$  2.44$  9.26$
|621>   Q  -1.3290  10.19$  3.08$  9.44$
|622>   Q  0.6645  5.26$  5.04$  13.87$
|623>   Q  0.6645  4.72$  3.6$  13.53$
|624>   Q  -1.3290  5.17$  4.2$  13.95$
|625>   Q  0.6645  6.66$  8.7$  18.17$
|626>   Q  0.6645  7.72$  8.36$  17.19$
|627>   Q  -1.3290  7.45$  8.46$  17.95$
|628>   Q  0.6645  18.63$  5.52$  16.14$
|629>   Q  0.6645  20.03$  5.24$  15.68$
|630>   Q  -1.3290  19.26$  5.02$  15.9$
|631>   Q  0.6645  20.71$  12.28$  19.06$
|632>   Q  0.6645  19.75$  11.97$  17.78$
|633>   Q  -1.3290  20.43$  11.88$  18.33$
|634>   Q  0.6645  17.23$  8.64$  10.5$
|635>   Q  0.6645  17.96$  9.94$  10.16$
|636>   Q  -1.3290  17.82$  9.24$  10.58$
|637>   Q  0.6645  5.84$  9.39$  16.09$
|638>   Q  0.6645  4.33$  9.25$  16.15$
|639>   Q  -1.3290  5.1$  9.29$  16.48$
|640>   Q  0.6645  7.3$  16.9$  15.94$
|641>   Q  0.6645  8.6$  17.73$  15.28$
|642>   Q  -1.3290  7.73$  17.51$  15.48$
|643>   Q  0.6645  2.63$  12.43$  5.41$
|644>   Q  0.6645  1.31$  13$  5.35$
|645>   Q  -1.3290  2.07$  12.96$  5.66$
|646>   Q  0.6645  6.84$  3.3$  9.94$
|647>   Q  0.6645  7.44$  3.68$  11.21$
|648>   Q  -1.3290  6.83$  3.36$  10.74$
|649>   Q  0.6645  17.61$  17.79$  8.59$
|650>   Q  0.6645  16.17$  17.97$  8.06$
|651>   Q  -1.3290  16.87$  18.23$  8.46$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     11.940000   11.100000   11.840000
  H     11.810000   12.130000   11.710000
  H     12.260000   10.680000   10.920000
  C     10.530000   10.570000   12.230000
  H     10.760000    9.710000   12.900000
  H     10.150000   11.340000   12.850000
  C      9.510000   10.260000   11.170000
  H      8.580000   10.150000   11.680000
  H      9.710000    9.310000   10.740000
  C      9.320000   11.470000   10.200000
  H     10.230000   11.720000    9.690000
  H      9.010000   12.400000   10.660000
  O      8.380000   11.090000    9.240000
  H      8.060000   11.860000    8.820000
  O     12.980000   10.910000   12.840000
  H     13.660000   11.600000   12.620000
  O      5.910000   12.690000    9.490000
  H      6.700000   13.230000    9.290000
  H      5.450000   13.350000   10.010000
  O     11.400000   12.160000    7.590000
  H     10.810000   12.110000    6.820000
  H     10.940000   12.800000    8.180000
  O     13.070000    7.470000   12.110000
  H     12.700000    8.040000   11.450000
  H     12.440000    7.520000   12.880000
  O      9.190000    7.070000   12.100000
  H      8.420000    7.600000   11.970000
  H      8.880000    6.120000   12.120000
  O     12.420000    8.810000   14.690000
  H     13.040000    8.040000   14.890000
  H     12.860000    9.430000   14.020000
  O      7.930000    8.580000    8.140000
  H      8.800000    8.890000    7.900000
  H      7.710000    9.550000    8.480000
  O      2.790000   12.650000    8.480000
  H      2.880000   12.770000    7.550000
  H      3.680000   12.320000    8.740000
  O     10.750000    9.120000    7.630000
  H     11.000000    8.670000    6.760000
  H     10.790000   10.100000    7.500000
  O     15.140000   12.830000   11.630000
  H     15.320000   12.630000   10.690000
  H     15.560000   12.280000   12.230000
  O     11.080000    7.310000   10.010000
  H     10.270000    7.220000   10.520000
  H     10.920000    8.080000    9.380000
  O     10.890000   12.850000   14.890000
  H     10.750000   13.470000   14.150000
  H     11.800000   12.900000   15.130000
  O      6.510000    6.230000    7.860000
  H      7.010000    7.060000    8.090000
  H      7.220000    5.590000    7.750000
  O     12.320000   14.200000    5.640000
  H     11.910000   13.760000    4.920000
  H     12.080000   13.710000    6.390000
  O     15.760000    7.220000   11.300000
  H     16.400000    6.920000   12.040000
  H     14.910000    7.460000   11.680000
  O      7.520000    9.740000    5.720000
  H      6.830000    9.500000    5.110000
  H      7.210000    9.120000    6.440000
  O     10.420000   14.590000    8.740000
  H      9.910000   14.900000    8.000000
  H     11.170000   15.190000    8.830000
  O      8.020000   13.350000    7.370000
  H      7.990000   14.300000    7.180000
  H      7.740000   13.060000    6.490000
  O     10.890000   14.740000   12.730000
  H     10.740000   15.560000   13.250000
  H     11.680000   14.840000   12.230000
  O     13.840000   12.630000    8.850000
  H     13.040000   12.240000    8.450000
  H     13.960000   13.460000    8.440000
  O      8.740000    4.320000   12.260000
  H      8.970000    3.570000   12.870000
  H      9.390000    4.010000   11.610000
  O      6.750000    8.170000   12.600000
  H      5.950000    7.660000   12.640000
  H      6.420000    9.080000   12.510000
  O     12.490000    4.760000   11.670000
  H     12.650000    4.780000   10.730000
  H     12.490000    5.730000   11.820000
  O      5.550000   10.640000   11.840000
  H      4.850000   10.140000   11.400000
  H      5.910000   11.250000   11.140000
  O     10.350000   10.190000   15.800000
  H     11.140000    9.710000   15.510000
  H     10.430000   11.060000   15.420000
  O      5.110000   10.440000    8.060000
  H      5.020000   10.760000    7.160000
  H      5.310000   11.200000    8.560000
  O     10.860000    6.150000   14.050000
  H     10.390000    6.650000   13.360000
  H     10.870000    6.660000   14.890000
  O      8.080000   15.210000   10.450000
  H      8.040000   14.970000   11.340000
  H      8.890000   14.820000   10.150000
  O     15.980000   11.930000   14.130000
  H     16.890000   12.190000   14.300000
  H     16.200000   10.990000   14.100000
  O     13.780000    6.300000   15.060000
  H     12.890000    6.060000   14.730000
  H     14.360000    6.460000   14.330000
  O     13.500000   14.920000   11.180000
  H     14.060000   14.220000   11.560000
  H     13.740000   15.750000   11.580000
  O      5.330000   15.220000   10.710000
  H      4.950000   15.480000   11.510000
  H      6.240000   15.580000   10.740000
  O     10.000000   11.380000    5.460000
  H      9.270000   10.750000    5.540000
  H     10.600000   10.970000    4.740000
  Q      6.350000   14.900000    0.790000
  Q      7.230000   14.130000   -0.140000
  Q      6.930000   14.320000    0.580000
  Q      4.290000    8.670000    0.820000
  Q      4.840000    7.220000    1.030000
  Q      4.570000    8.000000    1.280000
  Q     16.620000    5.120000   13.460000
  Q     16.920000    6.250000   14.420000
  Q     16.860000    5.920000   13.640000
  Q     17.730000   15.270000    8.360000
  Q     18.770000   15.580000    7.310000
  Q     18.350000   15.710000    8.050000
  Q     16.100000   15.460000   12.590000
  Q     17.100000   16.440000   12.070000
  Q     16.840000   15.680000   12.280000
  Q     19.910000   15.490000   17.400000
  Q     20.420000   14.270000   18.150000
  Q     20.050000   14.670000   17.510000
  Q      9.980000   15.210000   18.060000
  Q      9.170000   16.220000   18.880000
  Q      9.620000   15.530000   18.760000
  Q     10.470000    2.340000    6.090000
  Q     10.290000    3.500000    7.140000
  Q     10.150000    3.060000    6.410000
  Q      2.860000   14.540000   12.710000
  Q      3.970000   14.210000   13.820000
  Q      3.430000   14.680000   13.330000
  Q      7.360000   17.960000    9.120000
  Q      6.540000   18.830000    8.160000
  Q      6.940000   18.150000    8.420000
  Q     16.200000   18.600000   10.190000
  Q     16.120000   19.360000   11.520000
  Q     15.860000   18.810000   10.940000
  Q      1.410000   17.740000    6.030000
  Q      0.680000   16.480000    6.660000
  Q      0.740000   17.230000    6.260000
  Q     11.030000   11.460000   18.640000
  Q     10.390000   10.480000   17.780000
  Q     10.700000   10.730000   18.500000
  Q      8.170000    1.300000   14.200000
  Q      7.420000    0.860000   15.380000
  Q      7.710000    0.740000   14.630000
  Q     11.730000    4.850000    4.060000
  Q     11.490000    4.190000    5.540000
  Q     11.920000    4.650000    4.930000
  Q      1.580000    7.020000    9.040000
  Q      1.290000    6.050000   10.200000
  Q      1.160000    6.710000    9.670000
  Q      9.690000   18.390000   17.840000
  Q     10.110000   19.520000   16.990000
  Q     10.060000   18.720000   17.170000
  Q     14.270000   16.350000   13.770000
  Q     14.210000   14.880000   14.330000
  Q     14.560000   15.590000   14.010000
  Q      8.850000    8.210000    4.230000
  Q     10.410000    7.910000    4.050000
  Q      9.640000    8.170000    3.830000
  Q     17.190000    5.640000    9.960000
  Q     17.760000    5.480000    8.500000
  Q     17.180000    5.550000    9.110000
  Q      2.920000    8.720000   10.690000
  Q      2.700000    9.790000   11.860000
  Q      3.060000    9.090000   11.470000
  Q      9.050000   16.270000    6.000000
  Q      7.910000   16.870000    7.010000
  Q      8.330000   16.260000    6.500000
  Q     19.040000   14.860000    5.010000
  Q     18.360000   13.540000    5.340000
  Q     18.530000   14.360000    5.480000
  Q     14.540000    7.570000   19.630000
  Q     13.430000    7.040000   18.870000
  Q     13.880000    7.660000   19.140000
  Q      3.500000   13.270000    1.200000
  Q      3.870000   13.920000   -0.110000
  Q      3.610000   13.920000    0.690000
  Q      2.850000   11.420000    3.080000
  Q      2.650000   11.640000    1.620000
  Q      3.110000   11.670000    2.320000
  Q     17.050000   14.100000   10.390000
  Q     17.080000   12.810000    9.550000
  Q     17.070000   13.660000    9.680000
  Q     16.820000    8.090000   16.730000
  Q     16.850000    6.680000   17.350000
  Q     16.970000    7.280000   16.720000
  Q     12.780000    4.420000   17.860000
  Q     13.760000    5.220000   17.010000
  Q     13.300000    5.060000   17.680000
  Q     20.990000   13.150000   11.790000
  Q     21.430000   12.420000   13.020000
  Q     20.930000   12.570000   12.380000
  Q     14.590000   15.090000   18.890000
  Q     13.340000   15.850000   18.440000
  Q     13.820000   15.190000   18.590000
  Q      8.230000    6.460000    5.840000
  Q      6.780000    6.850000    5.480000
  Q      7.600000    6.690000    5.340000
  Q      7.480000   14.760000   17.050000
  Q      6.040000   15.210000   16.800000
  Q      6.830000   15.310000   17.020000
  Q     12.990000   15.800000    9.650000
  Q     12.170000   17.020000    9.230000
  Q     12.630000   16.320000    9.120000
  Q      5.320000    8.520000    3.060000
  Q      4.830000    8.200000    4.450000
  Q      5.240000    8.650000    3.880000
  Q     11.270000   14.440000   16.600000
  Q     11.780000   15.860000   16.860000
  Q     11.210000   15.270000   16.660000
  Q      9.320000   18.170000   10.170000
  Q      8.450000   16.890000   10.590000
  Q      8.620000   17.720000   10.430000
  Q      5.920000    5.540000   17.060000
  Q      6.120000    6.990000   16.860000
  Q      6.000000    6.230000   16.600000
  Q     11.770000   19.290000    9.960000
  Q     10.860000   19.090000    8.750000
  Q     11.220000   18.860000    9.490000
  Q     11.720000   12.260000    2.750000
  Q     12.380000   13.630000    2.430000
  Q     11.840000   13.120000    2.820000
  Q     15.970000    2.580000   12.840000
  Q     16.810000    2.750000   14.010000
  Q     16.160000    2.940000   13.550000
  Q      7.560000   -0.190000   10.960000
  Q      7.270000    1.290000   10.800000
  Q      7.300000    0.500000   10.540000
  Q      5.930000   16.850000   19.680000
  Q      6.310000   15.910000   18.600000
  Q      6.050000   16.080000   19.400000
  Q     20.320000   12.210000    8.610000
  Q     19.330000   13.280000    8.210000
  Q     20.000000   12.800000    8.120000
  Q      5.630000    1.940000   16.610000
  Q      6.330000    3.150000   15.810000
  Q      6.250000    2.500000   16.380000
  Q      7.860000    5.510000   15.840000
  Q      9.320000    5.240000   15.330000
  Q      8.600000    5.060000   15.750000
  Q      6.540000   13.280000   13.810000
  Q      7.710000   13.930000   14.410000
  Q      7.170000   13.820000   13.820000
  Q     16.920000    8.450000    7.860000
  Q     16.210000    7.290000    8.660000
  Q     16.340000    8.110000    8.430000
  Q     10.290000   15.390000   22.210000
  Q     10.170000   15.220000   20.710000
  Q     10.550000   15.170000   21.460000
  Q      5.160000   17.410000   13.020000
  Q      4.360000   18.090000   14.030000
  Q      4.560000   17.930000   13.240000
  Q      1.270000   14.360000    7.510000
  Q     -0.190000   14.460000    7.850000
  Q      0.560000   14.770000    7.720000
  Q     18.730000    7.690000   16.150000
  Q     20.070000    7.620000   15.210000
  Q     19.570000    7.870000   15.910000
  Q     19.180000   13.100000   13.360000
  Q     18.110000   14.180000   13.370000
  Q     18.540000   13.530000   13.670000
  Q      2.500000    7.380000    6.070000
  Q      1.290000    7.940000    6.780000
  Q      1.670000    7.400000    6.250000
  Q      1.050000    9.880000    4.100000
  Q      0.690000   11.280000    4.270000
  Q      1.190000   10.680000    4.010000
  Q     10.200000   15.530000    2.780000
  Q     11.030000   16.510000    2.200000
  Q     10.330000   16.150000    2.250000
  Q      1.880000   14.190000   10.110000
  Q      0.960000   14.690000   11.210000
  Q      1.620000   14.270000   10.880000
  Q      5.010000    6.660000    6.670000
  Q      4.800000    6.070000    5.290000
  Q      4.760000    6.690000    5.890000
  Q     14.900000   20.780000   14.140000
  Q     15.330000   19.730000   15.070000
  Q     15.460000   20.350000   14.570000
  Q      9.330000    1.690000   19.070000
  Q      8.890000    2.720000   18.040000
  Q      9.370000    2.080000   18.340000
  Q     11.320000    5.990000    2.170000
  Q      9.840000    6.100000    2.630000
  Q     10.580000    5.690000    2.460000
  Q      4.770000    2.050000    6.430000
  Q      4.720000    3.470000    6.880000
  Q      4.920000    2.860000    6.360000
  Q     17.420000   12.430000   16.800000
  Q     18.730000   13.060000   16.200000
  Q     18.250000   12.430000   16.540000
  Q     15.860000   10.130000    9.170000
  Q     15.140000   11.520000    9.120000
  Q     15.820000   10.980000    9.230000
  Q     19.420000    7.840000   19.310000
  Q     19.600000    8.350000   17.900000
  Q     19.460000    8.440000   18.710000
  Q     16.730000   10.460000   20.290000
  Q     17.710000   10.180000   19.150000
  Q     17.040000   10.580000   19.520000
  Q      8.580000    7.820000    1.970000
  Q      8.590000    7.360000    0.410000
  Q      8.380000    7.340000    1.260000
  Q     15.440000   14.130000    5.600000
  Q     14.040000   14.710000    5.340000
  Q     14.870000   14.620000    5.210000
  Q      4.800000   20.220000    9.670000
  Q      6.200000   20.640000    9.590000
  Q      5.510000   20.380000    9.280000
  Q      1.330000    4.070000   14.300000
  Q      2.480000    5.120000   13.910000
  Q      1.820000    4.590000   13.780000
  Q     13.550000   13.250000   16.420000
  Q     14.740000   12.810000   15.580000
  Q     14.070000   13.260000   15.760000
  Q     13.490000   18.380000    4.720000
  Q     13.580000   17.330000    5.750000
  Q     13.230000   17.700000    5.100000
  Q     21.090000   10.530000   10.530000
  Q     22.120000   11.140000    9.630000
  Q     21.370000   10.830000    9.800000
  Q     11.240000   19.890000   12.550000
  Q      9.810000   19.280000   12.650000
  Q     10.640000   19.330000   12.810000
  Q      1.460000    8.910000   14.530000
  Q      1.440000    9.220000   16.060000
  Q      1.800000    9.110000   15.260000
  Q     12.950000    5.350000    8.050000
  Q     11.800000    6.170000    8.780000
  Q     12.130000    5.530000    8.300000
  Q      8.150000    4.790000   21.350000
  Q      8.020000    6.010000   20.390000
  Q      7.750000    5.330000   20.800000
  Q      7.810000   20.840000   13.400000
  Q      7.260000   19.520000   12.600000
  Q      7.740000   20.250000   12.740000
  Q      2.000000   12.340000   11.610000
  Q      2.030000   11.670000   12.970000
  Q      2.030000   11.670000   12.110000
  Q      6.560000   15.790000    4.980000
  Q      5.050000   16.020000    4.780000
  Q      5.870000   16.160000    4.670000
  Q     13.730000   19.970000   10.770000
  Q     13.390000   21.340000   10.190000
  Q     13.240000   20.630000   10.590000
  Q     11.880000   17.940000   17.440000
  Q     13.430000   18.030000   17.390000
  Q     12.680000   17.640000   17.550000
  Q     18.490000   17.610000   14.860000
  Q     19.310000   18.000000   13.610000
  Q     18.910000   17.490000   14.140000
  Q     13.190000    6.010000    1.930000
  Q     13.370000    6.860000    3.200000
  Q     13.100000    6.700000    2.420000
  Q     20.550000   15.440000   12.370000
  Q     20.560000   15.750000   10.830000
  Q     20.680000   15.270000   11.520000
  Q     13.650000   10.210000    5.720000
  Q     13.460000   10.990000    4.360000
  Q     13.250000   10.460000    5.010000
  Q     17.460000   17.670000   16.550000
  Q     18.420000   18.530000   17.350000
  Q     17.930000   18.370000   16.690000
  Q      6.980000    9.080000    0.870000
  Q      6.920000   10.500000    1.470000
  Q      7.220000    9.880000    0.950000
  Q     10.360000   17.760000   14.110000
  Q     10.540000   16.710000   15.280000
  Q     10.300000   17.030000   14.520000
  Q      8.580000   13.880000   19.810000
  Q      8.870000   12.500000   20.480000
  Q      8.390000   13.140000   20.120000
  Q      3.200000   18.470000    3.580000
  Q      2.950000   17.160000    4.460000
  Q      2.800000   17.760000    3.860000
  Q      3.750000    8.860000    8.580000
  Q      3.880000    7.400000    8.980000
  Q      3.480000    8.100000    8.690000
  Q     12.980000   11.940000   17.900000
  Q     12.820000   13.390000   18.350000
  Q     12.610000   12.680000   17.970000
  Q     15.210000    4.660000    8.190000
  Q     14.770000    4.500000    6.630000
  Q     14.680000    4.470000    7.500000
  Q      7.620000   10.350000   18.160000
  Q      7.450000   11.540000   19.050000
  Q      7.260000   11.070000   18.420000
  Q      8.920000    8.100000   19.540000
  Q     10.090000    7.620000   20.470000
  Q      9.300000    7.720000   20.220000
  Q     17.390000   15.760000   15.070000
  Q     15.990000   15.890000   15.560000
  Q     16.830000   15.970000   15.620000
  Q      2.690000    4.470000    6.890000
  Q      2.530000    3.630000    8.080000
  Q      2.920000    4.200000    7.630000
  Q      2.960000   16.780000    8.970000
  Q      1.610000   16.650000    8.570000
  Q      2.180000   17.040000    8.970000
  Q     12.380000    2.360000   14.310000
  Q     12.170000    3.170000   13.090000
  Q     12.080000    2.490000   13.570000
  Q      9.190000    3.170000   14.940000
  Q     10.350000    2.520000   14.210000
  Q      9.560000    2.680000   14.310000
  Q     20.550000   10.200000   15.430000
  Q     19.740000   11.300000   14.930000
  Q     20.430000   10.890000   15.030000
  Q      7.010000   18.150000    4.380000
  Q      7.790000   19.290000    4.940000
  Q      7.140000   18.980000    4.530000
  Q     16.930000   14.060000   19.100000
  Q     16.800000   12.550000   19.640000
  Q     16.550000   13.360000   19.410000
  Q     11.490000    6.570000    5.770000
  Q     12.530000    7.670000    5.600000
  Q     11.750000    7.390000    5.680000
  Q      2.130000   16.930000   15.130000
  Q      3.270000   16.320000   14.530000
  Q      2.920000   16.780000   15.090000
  Q     10.500000    9.770000    2.680000
  Q     10.610000   10.630000    1.470000
  Q     10.810000   10.370000    2.230000
  Q     18.590000    7.470000    6.560000
  Q     19.270000    8.690000    7.000000
  Q     18.670000    8.300000    6.660000
  Q     14.840000    3.450000    4.530000
  Q     13.970000    4.690000    4.810000
  Q     14.680000    4.280000    4.770000
  Q     15.250000   10.600000   18.410000
  Q     14.010000    9.570000   18.270000
  Q     14.420000   10.350000   18.270000
  Q     14.470000    8.980000    7.560000
  Q     13.010000    9.570000    7.610000
  Q     13.850000    9.590000    7.460000
  Q     15.070000    5.520000   18.420000
  Q     16.180000    4.470000   17.900000
  Q     15.870000    5.170000   18.290000
  Q     12.500000    7.920000   20.790000
  Q     12.220000    7.650000   22.290000
  Q     12.060000    7.580000   21.440000
  Q     21.030000    7.970000   13.300000
  Q     22.070000    6.820000   13.800000
  Q     21.550000    7.510000   13.850000
  Q      4.170000    6.580000   15.610000
  Q      2.790000    7.470000   15.560000
  Q      3.300000    6.740000   15.630000
  Q     12.620000   18.030000   12.280000
  Q     14.180000   18.060000   11.930000
  Q     13.420000   17.750000   12.220000
  Q     14.610000    3.920000   11.340000
  Q     15.990000    3.980000   10.980000
  Q     15.260000    3.650000   10.990000
  Q      6.570000   12.420000    4.110000
  Q      7.800000   13.190000    4.310000
  Q      7.060000   12.940000    4.540000
  Q      9.130000   10.340000   21.440000
  Q      9.960000   10.650000   20.410000
  Q      9.740000   10.750000   21.140000
  Q      5.070000   11.680000   13.160000
  Q      4.510000   11.820000   14.580000
  Q      5.060000   11.980000   13.960000
  Q      2.930000   14.720000    5.670000
  Q      3.780000   15.580000    6.690000
  Q      3.440000   15.360000    5.940000
  Q      3.390000   14.650000   15.830000
  Q      4.030000   13.390000   16.110000
  Q      4.000000   14.190000   16.080000
  Q     13.880000    2.780000   16.350000
  Q     14.550000    2.510000   14.960000
  Q     14.050000    2.360000   15.640000
  Q     12.580000    1.710000   18.230000
  Q     11.340000    2.620000   17.960000
  Q     12.170000    2.450000   18.020000
  Q      4.460000   21.040000   12.270000
  Q      4.530000   19.570000   11.850000
  Q      4.500000   20.410000   11.730000
  Q     20.380000   10.170000   12.830000
  Q     19.430000    9.270000   11.890000
  Q     19.980000    9.430000   12.520000
  Q      0.490000   11.660000   14.710000
  Q      1.030000   13.050000   15.100000
  Q      0.950000   12.370000   14.600000
  Q      5.340000    6.100000    9.590000
  Q      4.040000    5.410000    9.190000
  Q      4.530000    5.920000    9.670000
  Q     19.130000   10.770000    5.430000
  Q     19.550000   11.840000    6.270000
  Q     19.410000   11.510000    5.530000
  Q     17.800000    3.330000   11.860000
  Q     18.520000    4.700000   11.820000
  Q     17.990000    4.090000   11.580000
  Q      9.730000   13.470000    2.600000
  Q      8.530000   14.340000    2.000000
  Q      8.990000   13.900000    2.620000
  Q     18.250000    9.400000   13.800000
  Q     17.230000    8.820000   13.040000
  Q     17.480000    9.200000   13.680000
  Q      4.760000    1.500000   12.950000
  Q      5.150000    2.310000   11.750000
  Q      4.610000    1.890000   12.250000
  Q     13.760000   16.520000    7.630000
  Q     15.000000   16.020000    6.660000
  Q     14.540000   16.570000    7.170000
  Q      9.320000   13.160000   16.050000
  Q      8.010000   12.470000   16.750000
  Q      8.540000   13.090000   16.420000
  Q      7.530000    8.540000   14.840000
  Q      8.820000    9.010000   15.710000
  Q      8.000000    8.870000   15.530000
  Q      6.400000   12.740000    2.020000
  Q      5.200000   11.860000    2.260000
  Q      6.010000   12.040000    2.300000
  Q      6.990000   15.390000   13.000000
  Q      7.320000   16.620000   13.630000
  Q      7.000000   16.240000   13.030000
  Q     17.100000    9.410000    4.960000
  Q     16.230000   10.370000    4.120000
  Q     16.860000   10.170000    4.670000
  Q      4.580000   10.360000    4.920000
  Q      5.240000   11.730000    5.160000
  Q      4.650000   11.150000    5.260000
  Q      6.780000    3.240000    7.130000
  Q      8.300000    3.400000    7.290000
  Q      7.500000    3.380000    7.560000
  Q      5.140000   16.710000    8.060000
  Q      4.890000   15.780000    9.140000
  Q      4.710000   16.140000    8.430000
  Q     15.840000   12.270000    2.890000
  Q     14.930000   12.690000    4.150000
  Q     15.260000   12.150000    3.560000
  Q      3.650000    7.450000   12.380000
  Q      4.270000    6.170000   11.900000
  Q      4.110000    6.780000   12.450000
  Q      4.340000   15.620000    1.750000
  Q      5.450000   16.340000    2.750000
  Q      4.990000   16.160000    2.020000
  Q     21.250000    9.110000    8.550000
  Q     21.360000    7.660000    8.410000
  Q     21.140000    8.430000    8.160000
  Q     10.180000    5.800000    7.450000
  Q      8.960000    5.590000    8.270000
  Q      9.380000    5.640000    7.570000
  Q     15.050000    7.650000    4.350000
  Q     14.010000    8.790000    4.580000
  Q     14.310000    8.000000    4.590000
  Q     10.350000   16.980000    4.160000
  Q     11.310000   16.870000    5.330000
  Q     10.570000   16.840000    4.950000
  Q      3.790000   11.110000   16.430000
  Q      2.660000   11.090000   15.380000
  Q      3.250000   11.440000   15.840000
  Q     18.360000   16.090000   18.740000
  Q     17.530000   15.830000   17.460000
  Q     17.650000   15.950000   18.280000
  Q      4.190000   12.100000   19.060000
  Q      5.200000   11.030000   18.430000
  Q      4.470000   11.310000   18.830000
  Q      7.380000    5.590000    2.200000
  Q      7.540000    5.520000    3.680000
  Q      7.320000    5.210000    2.920000
  Q      2.830000   17.740000   11.900000
  Q      1.540000   17.520000   11.140000
  Q      2.030000   17.790000   11.780000
  Q     15.900000   12.150000    7.130000
  Q     16.360000   11.720000    5.660000
  Q     16.130000   12.240000    6.300000
  Q     10.840000    7.920000   17.090000
  Q     10.760000    6.380000   17.360000
  Q     10.580000    7.110000   16.970000
  Q     14.890000   12.640000   20.400000
  Q     14.110000   11.290000   20.280000
  Q     14.250000   12.080000   20.590000
  Q     13.120000    3.330000    8.340000
  Q     12.860000    1.830000    8.160000
  Q     12.740000    2.560000    8.490000
  Q     19.870000   16.780000    8.950000
  Q     21.060000   17.880000    9.050000
  Q     20.570000   17.240000    9.290000
  Q     13.760000   15.910000    2.070000
  Q     13.280000   16.780000    3.220000
  Q     13.270000   16.490000    2.420000
  Q     11.030000    3.210000    9.380000
  Q      9.690000    2.440000    9.260000
  Q     10.190000    3.080000    9.440000
  Q      5.260000    5.040000   13.870000
  Q      4.720000    3.600000   13.530000
  Q      5.170000    4.200000   13.950000
  Q      6.660000    8.700000   18.170000
  Q      7.720000    8.360000   17.190000
  Q      7.450000    8.460000   17.950000
  Q     18.630000    5.520000   16.140000
  Q     20.030000    5.240000   15.680000
  Q     19.260000    5.020000   15.900000
  Q     20.710000   12.280000   19.060000
  Q     19.750000   11.970000   17.780000
  Q     20.430000   11.880000   18.330000
  Q     17.230000    8.640000   10.500000
  Q     17.960000    9.940000   10.160000
  Q     17.820000    9.240000   10.580000
  Q      5.840000    9.390000   16.090000
  Q      4.330000    9.250000   16.150000
  Q      5.100000    9.290000   16.480000
  Q      7.300000   16.900000   15.940000
  Q      8.600000   17.730000   15.280000
  Q      7.730000   17.510000   15.480000
  Q      2.630000   12.430000    5.410000
  Q      1.310000   13.000000    5.350000
  Q      2.070000   12.960000    5.660000
  Q      6.840000    3.300000    9.940000
  Q      7.440000    3.680000   11.210000
  Q      6.830000    3.360000   10.740000
  Q     17.610000   17.790000    8.590000
  Q     16.170000   17.970000    8.060000
  Q     16.870000   18.230000    8.460000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.563330   20.975960   22.374357
   1 H     1.0000    0     1.008   22.317666   22.922378   22.128693
   2 H     1.0000    0     1.008   23.168042   20.182275   20.635809
   3 C     6.0000    0    12.011   19.898816   19.974405   23.111351
   4 H     1.0000    0     1.008   20.333453   18.349241   24.377467
   5 H     1.0000    0     1.008   19.180720   21.429494   24.282981
   6 C     6.0000    0    12.011   17.971296   19.388590   21.108241
   7 H     1.0000    0     1.008   16.213850   19.180720   22.072001
   8 H     1.0000    0     1.008   18.349241   17.593350   20.295659
   9 C     6.0000    0    12.011   17.612248   21.675159   19.275207
  10 H     1.0000    0     1.008   19.331898   22.147590   18.311446
  11 H     1.0000    0     1.008   17.026432   23.432604   20.144481
  12 O     8.0000    0    15.999   15.835905   20.957063   17.461069
  13 H     1.0000    0     1.008   15.231193   22.412152   16.667385
  14 O     8.0000    0    15.999   24.528645   20.616912   24.264084
  15 H     1.0000    0     1.008   25.813659   21.920823   23.848344
  16 O     8.0000    0    15.999   11.168281   23.980625   17.933501
  17 H     1.0000    0     1.008   12.661165   25.001077   17.555556
  18 H     1.0000    0     1.008   10.299007   25.227844   18.916159
  19 O     8.0000    0    15.999   21.542878   22.979070   14.343021
  20 H     1.0000    0     1.008   20.427940   22.884583   12.887932
  21 H     1.0000    0     1.008   20.673604   24.188495   15.457960
  22 O     8.0000    0    15.999   24.698721   14.116254   22.884583
  23 H     1.0000    0     1.008   23.999522   15.193398   21.637364
  24 H     1.0000    0     1.008   23.508193   14.210741   24.339673
  25 O     8.0000    0    15.999   17.366583   13.360364   22.865686
  26 H     1.0000    0     1.008   15.911494   14.361919   22.620022
  27 H     1.0000    0     1.008   16.780768   11.565124   22.903481
  28 O     8.0000    0    15.999   23.470399   16.648487   27.760077
  29 H     1.0000    0     1.008   24.642029   15.193398   28.138022
  30 H     1.0000    0     1.008   24.301878   17.820117   26.493960
  31 O     8.0000    0    15.999   14.985528   16.213850   15.382371
  32 H     1.0000    0     1.008   16.629590   16.799665   14.928836
  33 H     1.0000    0     1.008   14.569788   18.046885   16.024878
  34 O     8.0000    0    15.999    5.272336   23.905036   16.024878
  35 H     1.0000    0     1.008    5.442411   24.131803   14.267432
  36 H     1.0000    0     1.008    6.954192   23.281426   16.516206
  37 O     8.0000    0    15.999   20.314556   17.234302   14.418610
  38 H     1.0000    0     1.008   20.786987   16.383926   12.774549
  39 H     1.0000    0     1.008   20.390145   19.086234   14.172946
  40 O     8.0000    0    15.999   28.610454   24.245186   21.977515
  41 H     1.0000    0     1.008   28.950604   23.867241   20.201172
  42 H     1.0000    0     1.008   29.404139   23.205837   23.111351
  43 O     8.0000    0    15.999   20.938166   13.813898   18.916159
  44 H     1.0000    0     1.008   19.407487   13.643823   19.879919
  45 H     1.0000    0     1.008   20.635809   15.268987   17.725631
  46 O     8.0000    0    15.999   20.579118   24.282981   28.138022
  47 H     1.0000    0     1.008   20.314556   25.454611   26.739625
  48 H     1.0000    0     1.008   22.298768   24.377467   28.591556
  49 O     8.0000    0    15.999   12.302117   11.772994   14.853247
  50 H     1.0000    0     1.008   13.246980   13.341467   15.287884
  51 H     1.0000    0     1.008   13.643823   10.563569   14.645378
  52 O     8.0000    0    15.999   23.281426   26.834111   10.658055
  53 H     1.0000    0     1.008   22.506638   26.002632    9.297453
  54 H     1.0000    0     1.008   22.827892   25.908145   12.075350
  55 O     8.0000    0    15.999   29.782084   13.643823   21.353905
  56 H     1.0000    0     1.008   30.991509   13.076905   22.752303
  57 H     1.0000    0     1.008   28.175817   14.097357   22.072001
  58 O     8.0000    0    15.999   14.210741   18.405933   10.809233
  59 H     1.0000    0     1.008   12.906829   17.952398    9.656501
  60 H     1.0000    0     1.008   13.624925   17.234302   12.169836
  61 O     8.0000    0    15.999   19.690946   27.571104   16.516206
  62 H     1.0000    0     1.008   18.727186   28.156919   15.117809
  63 H     1.0000    0     1.008   21.108241   28.704940   16.686282
  64 O     8.0000    0    15.999   15.155604   25.227844   13.927282
  65 H     1.0000    0     1.008   15.098912   27.023084   13.568234
  66 H     1.0000    0     1.008   14.626480   24.679823   12.264323
  67 O     8.0000    0    15.999   20.579118   27.854563   24.056214
  68 H     1.0000    0     1.008   20.295659   29.404139   25.038871
  69 H     1.0000    0     1.008   22.072001   28.043536   23.111351
  70 O     8.0000    0    15.999   26.153810   23.867241   16.724076
  71 H     1.0000    0     1.008   24.642029   23.130248   15.968186
  72 H     1.0000    0     1.008   26.380577   25.435714   15.949289
  73 O     8.0000    0    15.999   16.516206    8.163617   23.168042
  74 H     1.0000    0     1.008   16.950843    6.746322   24.320775
  75 H     1.0000    0     1.008   17.744528    7.577802   21.939720
  76 O     8.0000    0    15.999   12.755651   15.439063   23.810549
  77 H     1.0000    0     1.008   11.243870   14.475302   23.886138
  78 H     1.0000    0     1.008   12.132042   17.158713   23.640474
  79 O     8.0000    0    15.999   23.602679    8.995096   22.053104
  80 H     1.0000    0     1.008   23.905036    9.032891   20.276761
  81 H     1.0000    0     1.008   23.602679   10.828131   22.336563
  82 O     8.0000    0    15.999   10.487980   20.106686   22.374357
  83 H     1.0000    0     1.008    9.165172   19.161823   21.542878
  84 H     1.0000    0     1.008   11.168281   21.259419   21.051549
  85 O     8.0000    0    15.999   19.558665   19.256309   29.857673
  86 H     1.0000    0     1.008   21.051549   18.349241   29.309652
  87 H     1.0000    0     1.008   19.709844   20.900371   29.139577
  88 O     8.0000    0    15.999    9.656501   19.728741   15.231193
  89 H     1.0000    0     1.008    9.486425   20.333453   13.530439
  90 H     1.0000    0     1.008   10.034446   21.164933   16.176056
  91 O     8.0000    0    15.999   20.522426   11.621816   26.550652
  92 H     1.0000    0     1.008   19.634255   12.566679   25.246741
  93 H     1.0000    0     1.008   20.541323   12.585576   28.138022
  94 O     8.0000    0    15.999   15.268987   28.742734   19.747638
  95 H     1.0000    0     1.008   15.193398   28.289200   21.429494
  96 H     1.0000    0     1.008   16.799665   28.005741   19.180720
  97 O     8.0000    0    15.999   30.197824   22.544433   26.701830
  98 H     1.0000    0     1.008   31.917474   23.035762   27.023084
  99 H     1.0000    0     1.008   30.613563   20.768090   26.645138
 100 O     8.0000    0    15.999   26.040426   11.905275   28.459276
 101 H     1.0000    0     1.008   24.358570   11.451740   27.835666
 102 H     1.0000    0     1.008   27.136467   12.207631   27.079775
 103 O     8.0000    0    15.999   25.511303   28.194714   21.127138
 104 H     1.0000    0     1.008   26.569549   26.871906   21.845234
 105 H     1.0000    0     1.008   25.964837   29.763187   21.883029
 106 O     8.0000    0    15.999   10.072240   28.761632   20.238967
 107 H     1.0000    0     1.008    9.354144   29.252961   21.750748
 108 H     1.0000    0     1.008   11.791891   29.441933   20.295659
 109 O     8.0000    0    15.999   18.897261   21.505083   10.317905
 110 H     1.0000    0     1.008   17.517761   20.314556   10.469083
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 118 Q     0.6645    0     0.000   31.407248    9.675398   25.435714
 119 Q     0.6645    0     0.000   31.974166   11.810788   27.249851
 120 Q    -1.3290    0     0.000   31.860783   11.187179   25.775864
 121 Q     0.6645    0     0.000   33.504844   28.856118   15.798110
 122 Q     0.6645    0     0.000   35.470160   29.441933   13.813898
 123 Q    -1.3290    0     0.000   34.676475   29.687598   15.212295
 124 Q     0.6645    0     0.000   30.424591   29.215166   23.791652
 125 Q     0.6645    0     0.000   32.314317   31.067098   22.808994
 126 Q    -1.3290    0     0.000   31.822988   29.630906   23.205837
 127 Q     0.6645    0     0.000   37.624447   29.271858   32.881235
 128 Q     0.6645    0     0.000   38.588208   26.966392   34.298529
 129 Q    -1.3290    0     0.000   37.889009   27.722282   33.089105
 130 Q     0.6645    0     0.000   18.859467   28.742734   34.128454
 131 Q     0.6645    0     0.000   17.328789   30.651358   35.678029
 132 Q    -1.3290    0     0.000   18.179165   29.347447   35.451262
 133 Q     0.6645    0     0.000   19.785433    4.421959   11.508432
 134 Q     0.6645    0     0.000   19.445282    6.614041   13.492645
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 136 Q     0.6645    0     0.000    5.404617   27.476618   24.018419
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 139 Q     0.6645    0     0.000   13.908384   33.939481   17.234302
 140 Q     0.6645    0     0.000   12.358809   35.583543   15.420165
 141 Q    -1.3290    0     0.000   13.114699   34.298529   15.911494
 142 Q     0.6645    0     0.000   30.613563   35.148906   19.256309
 143 Q     0.6645    0     0.000   30.462385   36.585098   21.769645
 144 Q    -1.3290    0     0.000   29.971056   35.545749   20.673604
 145 Q     0.6645    0     0.000    2.664514   33.523742   11.395049
 146 Q     0.6645    0     0.000    1.285014   31.142687   12.585576
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 148 Q     0.6645    0     0.000   20.843679   21.656261   35.224495
 149 Q     0.6645    0     0.000   19.634255   19.804330   33.599331
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 151 Q     0.6645    0     0.000   15.439063    2.456644   26.834111
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 154 Q     0.6645    0     0.000   22.166488    9.165172    7.672288
 155 Q     0.6645    0     0.000   21.712953    7.917953   10.469083
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 158 Q     0.6645    0     0.000    2.437747   11.432843   19.275207
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 160 Q     0.6645    0     0.000   18.311446   34.752064   33.712714
 161 Q     0.6645    0     0.000   19.105131   36.887454   32.106447
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 168 Q    -1.3290    0     0.000   18.216960   15.439063    7.237651
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 172 Q     0.6645    0     0.000    5.518000   16.478412   20.201172
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 176 Q     0.6645    0     0.000   14.947734   31.879680   13.246980
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 179 Q     0.6645    0     0.000   34.695372   25.586892   10.091138
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 181 Q     0.6645    0     0.000   27.476618   14.305227   37.095324
 182 Q     0.6645    0     0.000   25.379022   13.303672   35.659132
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 184 Q     0.6645    0     0.000    6.614041   25.076666    2.267671
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 193 Q     0.6645    0     0.000   31.785194   15.287884   31.615118
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 196 Q     0.6645    0     0.000   24.150700    8.352590   33.750509
 197 Q     0.6645    0     0.000   26.002632    9.864370   32.144242
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 200 Q     0.6645    0     0.000   40.496831   23.470399   24.604234
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 203 Q     0.6645    0     0.000   25.208947   29.952159   34.846550
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 221 Q     0.6645    0     0.000   15.968186   31.917474   20.012200
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 224 Q     0.6645    0     0.000   11.565124   13.209186   31.860783
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 227 Q     0.6645    0     0.000   20.522426   36.074872   16.535104
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 229 Q     0.6645    0     0.000   22.147590   23.168042    5.196747
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 232 Q     0.6645    0     0.000   30.178926    4.875493   24.264084
 233 Q     0.6645    0     0.000   31.766296    5.196747   26.475063
 234 Q    -1.3290    0     0.000   30.537974    5.555795   25.605789
 235 Q     0.6645    0     0.000   14.286330   -0.359048   20.711398
 236 Q     0.6645    0     0.000   13.738309    2.437747   20.409042
 237 Q    -1.3290    0     0.000   13.795001    0.944863   19.917713
 238 Q     0.6645    0     0.000   11.206076   31.841885   37.189810
 239 Q     0.6645    0     0.000   11.924172   30.065543   35.148906
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 241 Q     0.6645    0     0.000   38.399235   23.073556   16.270542
 242 Q     0.6645    0     0.000   36.528406   25.095563   15.514652
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 244 Q     0.6645    0     0.000   10.639158    3.666069   31.388351
 245 Q     0.6645    0     0.000   11.961966    5.952637   29.876570
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 247 Q     0.6645    0     0.000   14.853247   10.412391   29.933262
 248 Q     0.6645    0     0.000   17.612248    9.902165   28.969502
 249 Q    -1.3290    0     0.000   16.251645    9.562014   29.763187
 250 Q     0.6645    0     0.000   12.358809   25.095563   26.097118
 251 Q     0.6645    0     0.000   14.569788   26.323885   27.230954
 252 Q    -1.3290    0     0.000   13.549336   26.116015   26.116015
 253 Q     0.6645    0     0.000   31.974166   15.968186   14.853247
 254 Q     0.6645    0     0.000   30.632461   13.776104   16.365028
 255 Q    -1.3290    0     0.000   30.878125   15.325679   15.930391
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 317 Q     0.6645    0     0.000   11.716302   39.003947   18.122474
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 325 Q     0.6645    0     0.000   25.492406   34.733166    8.919507
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 332 Q     0.6645    0     0.000   18.538213   36.433920   23.905036
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 398 Q     0.6645    0     0.000   19.067337   14.399713   38.682694
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 488 Q     0.6645    0     0.000   36.717379   17.517761   22.468844
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 491 Q     0.6645    0     0.000    1.946418   24.660926   28.534865
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 496 Q     0.6645    0     0.000   36.150461   20.352350   10.261213
 497 Q     0.6645    0     0.000   36.944146   22.374357   11.848583
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 500 Q     0.6645    0     0.000   34.997728    8.881713   22.336563
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 503 Q     0.6645    0     0.000   16.119364   27.098673    3.779452
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 505 Q     0.6645    0     0.000   34.487502   17.763426   26.078221
 506 Q     0.6645    0     0.000   32.559981   16.667385   24.642029
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 508 Q     0.6645    0     0.000    8.995096    2.834589   24.471953
 509 Q     0.6645    0     0.000    9.732090    4.365267   22.204282
 510 Q    -1.3290    0     0.000    8.711637    3.571582   23.149145
 511 Q     0.6645    0     0.000   26.002632   31.218276   14.418610
 512 Q     0.6645    0     0.000   28.345892   30.273413   12.585576
 513 Q    -1.3290    0     0.000   27.476618   31.312762   13.549336
 514 Q     0.6645    0     0.000   17.612248   24.868796   30.330104
 515 Q     0.6645    0     0.000   15.136706   23.564885   31.652913
 516 Q    -1.3290    0     0.000   16.138261   24.736515   31.029303
 517 Q     0.6645    0     0.000   14.229638   16.138261   28.043536
 518 Q     0.6645    0     0.000   16.667385   17.026432   29.687598
 519 Q    -1.3290    0     0.000   15.117809   16.761871   29.347447
 520 Q     0.6645    0     0.000   12.094247   24.075111    3.817247
 521 Q     0.6645    0     0.000    9.826576   22.412152    4.270781
 522 Q    -1.3290    0     0.000   11.357254   22.752303    4.346370
 523 Q     0.6645    0     0.000   13.209186   29.082885   24.566440
 524 Q     0.6645    0     0.000   13.832795   31.407248   25.756967
 525 Q    -1.3290    0     0.000   13.228083   30.689152   24.623132
 526 Q     0.6645    0     0.000   32.314317   17.782323    9.373042
 527 Q     0.6645    0     0.000   30.670255   19.596460    7.785672
 528 Q    -1.3290    0     0.000   31.860783   19.218515    8.825021
 529 Q     0.6645    0     0.000    8.654946   19.577563    9.297453
 530 Q     0.6645    0     0.000    9.902165   22.166488    9.750987
 531 Q    -1.3290    0     0.000    8.787227   21.070446    9.939959
 532 Q     0.6645    0     0.000   12.812343    6.122713   13.473747
 533 Q     0.6645    0     0.000   15.684727    6.425069   13.776104
 534 Q    -1.3290    0     0.000   14.172946    6.387274   14.286330
 535 Q     0.6645    0     0.000    9.713192   31.577324   15.231193
 536 Q     0.6645    0     0.000    9.240761   29.819878   17.272097
 537 Q    -1.3290    0     0.000    8.900610   30.500180   15.930391
 538 Q     0.6645    0     0.000   29.933262   23.186940    5.461309
 539 Q     0.6645    0     0.000   28.213611   23.980625    7.842363
 540 Q    -1.3290    0     0.000   28.837221   22.960173    6.727425
 541 Q     0.6645    0     0.000    6.897500   14.078460   23.394810
 542 Q     0.6645    0     0.000    8.069131   11.659610   22.487741
 543 Q    -1.3290    0     0.000    7.766774   12.812343   23.527090
 544 Q     0.6645    0     0.000    8.201411   29.517522    3.307021
 545 Q     0.6645    0     0.000   10.299007   30.878125    5.196747
 546 Q    -1.3290    0     0.000    9.429733   30.537974    3.817247
 547 Q     0.6645    0     0.000   40.156680   17.215405   16.157158
 548 Q     0.6645    0     0.000   40.364550   14.475302   15.892597
 549 Q    -1.3290    0     0.000   39.948810   15.930391   15.420165
 550 Q     0.6645    0     0.000   19.237412   10.960412   14.078460
 551 Q     0.6645    0     0.000   16.931946   10.563569   15.628035
 552 Q    -1.3290    0     0.000   17.725631   10.658055   14.305227
 553 Q     0.6645    0     0.000   28.440378   14.456405    8.220309
 554 Q     0.6645    0     0.000   26.475063   16.610693    8.654946
 555 Q    -1.3290    0     0.000   27.041981   15.117809    8.673843
 556 Q     0.6645    0     0.000   19.558665   32.087550    7.861261
 557 Q     0.6645    0     0.000   21.372803   31.879680   10.072240
 558 Q    -1.3290    0     0.000   19.974405   31.822988    9.354144
 559 Q     0.6645    0     0.000    7.162062   20.994857   31.048200
 560 Q     0.6645    0     0.000    5.026672   20.957063   29.063988
 561 Q    -1.3290    0     0.000    6.141610   21.618467   29.933262
 562 Q     0.6645    0     0.000   34.695372   30.405693   35.413468
 563 Q     0.6645    0     0.000   33.126899   29.914365   32.994618
 564 Q    -1.3290    0     0.000   33.353666   30.141132   34.544194
 565 Q     0.6645    0     0.000    7.917953   22.865686   36.018180
 566 Q     0.6645    0     0.000    9.826576   20.843679   34.827653
 567 Q    -1.3290    0     0.000    8.447076   21.372803   35.583543
 568 Q     0.6645    0     0.000   13.946179   10.563569    4.157397
 569 Q     0.6645    0     0.000   14.248535   10.431288    6.954192
 570 Q    -1.3290    0     0.000   13.832795    9.845473    5.518000
 571 Q     0.6645    0     0.000    5.347925   33.523742   22.487741
 572 Q     0.6645    0     0.000    2.910178   33.108002   21.051549
 573 Q    -1.3290    0     0.000    3.836144   33.618228   22.260974
 574 Q     0.6645    0     0.000   30.046646   22.960173   13.473747
 575 Q     0.6645    0     0.000   30.915920   22.147590   10.695850
 576 Q    -1.3290    0     0.000   30.481283   23.130248   11.905275
 577 Q     0.6645    0     0.000   20.484631   14.966631   32.295420
 578 Q     0.6645    0     0.000   20.333453   12.056453   32.805646
 579 Q    -1.3290    0     0.000   19.993302   13.435953   32.068652
 580 Q     0.6645    0     0.000   28.138022   23.886138   38.550413
 581 Q     0.6645    0     0.000   26.664036   21.335008   38.323646
 582 Q    -1.3290    0     0.000   26.928597   22.827892   38.909461
 583 Q     0.6645    0     0.000   24.793207    6.292788   15.760316
 584 Q     0.6645    0     0.000   24.301878    3.458199   15.420165
 585 Q    -1.3290    0     0.000   24.075111    4.837699   16.043775
 586 Q     0.6645    0     0.000   37.548858   31.709605   16.913049
 587 Q     0.6645    0     0.000   39.797632   33.788303   17.102022
 588 Q    -1.3290    0     0.000   38.871667   32.578879   17.555556
 589 Q     0.6645    0     0.000   26.002632   30.065543    3.911733
 590 Q     0.6645    0     0.000   25.095563   31.709605    6.084918
 591 Q    -1.3290    0     0.000   25.076666   31.161584    4.573137
 592 Q     0.6645    0     0.000   20.843679    6.066021   17.725631
 593 Q     0.6645    0     0.000   18.311446    4.610932   17.498864
 594 Q    -1.3290    0     0.000   19.256309    5.820356   17.839015
 595 Q     0.6645    0     0.000    9.939959    9.524220   26.210501
 596 Q     0.6645    0     0.000    8.919507    6.803014   25.567995
 597 Q    -1.3290    0     0.000    9.769884    7.936850   26.361680
 598 Q     0.6645    0     0.000   12.585576   16.440617   34.336324
 599 Q     0.6645    0     0.000   14.588686   15.798110   32.484392
 600 Q    -1.3290    0     0.000   14.078460   15.987083   33.920584
 601 Q     0.6645    0     0.000   35.205598   10.431288   30.500180
 602 Q     0.6645    0     0.000   37.851214    9.902165   29.630906
 603 Q    -1.3290    0     0.000   36.396125    9.486425   30.046646
 604 Q     0.6645    0     0.000   39.136228   23.205837   36.018180
 605 Q     0.6645    0     0.000   37.322091   22.620022   33.599331
 606 Q    -1.3290    0     0.000   38.607105   22.449946   34.638680
 607 Q     0.6645    0     0.000   32.559981   16.327234   19.842124
 608 Q     0.6645    0     0.000   33.939481   18.783878   19.199618
 609 Q    -1.3290    0     0.000   33.674920   17.461069   19.993302
 610 Q     0.6645    0     0.000   11.036001   17.744528   30.405693
 611 Q     0.6645    0     0.000    8.182514   17.479967   30.519077
 612 Q    -1.3290    0     0.000    9.637603   17.555556   31.142687
 613 Q     0.6645    0     0.000   13.795001   31.936372   30.122235
 614 Q     0.6645    0     0.000   16.251645   33.504844   28.875015
 615 Q    -1.3290    0     0.000   14.607583   33.089105   29.252961
 616 Q     0.6645    0     0.000    4.969980   23.489296   10.223418
 617 Q     0.6645    0     0.000    2.475541   24.566440   10.110035
 618 Q    -1.3290    0     0.000    3.911733   24.490851   10.695850
 619 Q     0.6645    0     0.000   12.925727    6.236096   18.783878
 620 Q     0.6645    0     0.000   14.059562    6.954192   21.183830
 621 Q    -1.3290    0     0.000   12.906829    6.349480   20.295659
 622 Q     0.6645    0     0.000   33.278077   33.618228   16.232747
 623 Q     0.6645    0     0.000   30.556872   33.958379   15.231193
 624 Q    -1.3290    0     0.000   31.879680   34.449707   15.987083

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.046279121459     0.00000000     0.00000000
 H      1   2   0     1.060754448494   108.63293205     0.00000000
 C      1   2   3     1.555988431834   104.70664111   241.52385002
 H      4   1   2     1.114181313791   103.09542692   211.56472045
 H      4   1   2     1.059103394386   102.95687509   322.16779746
 C      4   1   2     1.503362896975   120.55284629    83.24586728
 H      7   4   1     1.066348911004   106.00829769   193.42908873
 H      7   4   1     1.061790939875   110.01329008    79.93541684
 C      7   4   1     1.562401996927   111.13448824   307.81613932
 H     10   7   4     1.072706856508   111.86952237    60.76868648
 H     10   7   4     1.082866566111   115.86186631   301.58919211
 O     10   7   4     1.396280774057   107.33469905   178.96956607
 H     13  10   7     0.933648756225   108.39576710   162.87453009
 O      1   2   3     1.455231940276   107.62045176   118.10262056
 H     15   1   2     0.993428407083   104.25997257   319.34641196
 O     14  13  10     2.400062499186   117.81773922   258.33006384
 H     17  14  13     0.977599099836    53.84348702   139.86394474
 H     17  14  13     0.957914401186   145.08372117   102.08235726
 O     11  10   7     2.443869881970   148.94013120   128.12555247
 H     20  11  10     0.971339281611   112.40273915     1.34715095
 H     20  11  10     0.984530344885    51.56721699    90.38332996
 O      5   4   1     3.313276324124   121.49179493   314.25736271
 H     23   5   4     0.947311986623    59.13733313   341.97576650
 H     23   5   4     0.996142560079    48.76311213   183.74646271
 O      9   7   4     2.671628716719   120.48734842    73.67379956
 H     26   9   7     0.943769039543    67.53192656    59.30873936
 H     26   9   7     0.999499874937   150.16601137   143.30977467
 O     25  23   5     2.222746049372   131.62606937   285.99915837
 H     29  25  23     1.008612908900    73.31416188   276.66306776
 H     29  25  23     1.013360745243    79.20947363    30.81753074
 O     13  10   7     2.777156819483   128.85736083   326.69671894
 H     32  13  10     0.954253635047    70.01821372   295.48399452
 H     32  13  10     1.051142235856    21.83821122   149.55522126
 O     19  17  14     3.147459292827    89.35386401   165.33868658
 H     35  19  17     0.942019108086   111.76684300   301.83597786
 H     35  19  17     0.984174781225    35.10455216    22.54201644
 O     33  32  13     1.981993945500   165.68484761   121.31317968
 H     38  33  32     1.010890696366   107.99278270    89.51393978
 H     38  33  32     0.989393753770    99.94009567   202.85479147
 O     16  15   1     2.164116447884   164.61971714   302.29015189
 H     41  16  15     0.977752524926   116.70770904     3.44669818
 H     41  16  15     0.915914843203    70.89063227   254.40376405
 O     24  23   5     2.287116088003   121.55112983   258.92663752
 H     44  24  23     0.961405221538   107.01688996    72.13524209
 H     44  24  23     1.007670581093   105.20111275   184.16702344
 O      6   4   1     2.643728427808   140.04425582   312.97936069
 H     47   6   4     0.975499871861    74.78099560   115.90466134
 H     47   6   4     0.942443632267   119.80681240    14.36120398
 O     32  13  10     2.759945651639   153.26650147   104.47008941
 H     50  32  13     0.995891560362     7.53058037   313.62347500
 H     50  32  13     0.962185013394   101.43753914   217.50374844
 O     21  20  11     2.835595175620    88.19407759   145.03090341
 H     53  21  20     0.938136450630    74.98670997   157.18180331
 H     53  21  20     0.927469676054    30.26407991   343.85935580
 O     23   5   4     2.820407771937   142.50079976    51.68465721
 H     56  23   5     1.023327904437   114.50679680   103.86361668
 H     56  23   5     0.961509230325    11.82473689    34.50633173
 O     33  32  13     2.667077051755    82.62028445   265.71838654
 H     59  33  32     0.951735257306   142.32203190   322.36739402
 H     59  33  32     0.999449848667    50.38112856   348.06163208
 O     22  20  11     1.946304189997   153.52217443   173.24761406
 H     62  22  20     0.950683964312   102.66553477    62.61204084
 H     62  22  20     0.964676111449   113.02591164   308.09256424
 O     14  13  10     2.079471086599   155.67237308    91.43738913
 H     65  14  13     0.969278081873   147.09341537   230.58554534
 H     65  14  13     0.967935948294   115.14004109    70.24097435
 O     48  47   6     1.910209412604   167.40957231   246.80800103
 H     68  48  47     0.982496819333    98.64186571   268.87587396
 H     68  48  47     0.940265919833   121.84250450    27.33573457
 O     42  41  16     2.361355542903   129.32683772    58.89364836
 H     71  42  41     0.975756117070   146.43867489   298.36480699
 H     71  42  41     0.933488082409   105.16921852    97.55914979
 O     28  26   9     1.810856151106   166.00167087   112.52879060
 H     74  28  26     0.993730345718   141.23961179    49.29599742
 H     74  28  26     0.970103087306   102.35895398   301.98830175
 O     27  26   9     1.873686206386   148.39803608   211.00018447
 H     77  27  26     0.949578854019   126.98963814   288.45589277
 H     77  27  26     0.972162537851   123.79213528   141.67978789
 O     23   5   4     2.806082678753   123.10670436   243.10077048
 H     80  23   5     0.953729521405    95.71712924   109.87622853
 H     80  23   5     0.981529418815    11.93636580    10.80805852
 O     79  77  27     1.907721153628   162.31826797    91.64267147
 H     83  79  77     0.966229786334    93.85101315    30.80117113
 H     83  79  77     0.995841352827   125.65528496   279.24007207
 O     29  25  23     2.724224660339   129.24395176   133.80339834
 H     86  29  25     0.968813707583     6.99884266   161.10045135
 H     86  29  25     0.952732911156   103.66583842   265.81188541
 O     37  35  19     2.457986981251   135.19278640   193.93357068
 H     89  37  35     0.959426912276    87.12460034    54.48276753
 H     89  37  35     0.931450481776    49.63502418   166.39938708
 O     25  23   5     2.396288797286   139.97077946   130.66078688
 H     92  25  23     0.973139250056    71.24667822   267.23918038
 H     92  25  23     0.982751240142    96.54191018   158.14743756
 O     18  17  14     2.677760258126   137.41496376   230.24817203
 H     95  18  17     0.922659200355   101.72324568    37.49919278
 H     95  18  17     0.947734139936    89.94581542   141.39574233
 O     43  41  16     1.977093826807   146.43460210   283.52462070
 H     98  43  41     0.961561230500   108.84909080   256.94300618
 H     98  43  41     0.965867485735   101.00088981   159.84860705
 O     30  29  25     1.898446733517   163.15106501   312.53965202
 H    101  30  29     0.979081201944    80.80238951   356.20821557
 H    101  30  29     0.945991543303    90.85185215   106.12996823
 O     70  68  48     2.102688754904   175.42967562    12.96636161
 H    104  70  68     0.973652915571   105.99681680   350.16184159
 H    104  70  68     0.952102935611    92.38183765   240.11395655
 O     19  17  14     2.000324973598   149.64156451    36.40459295
 H    107  19  17     0.923038460737   126.25075164   210.26788323
 H    107  19  17     0.979081201944   107.37959558   334.15757410
 O     21  20  11     1.743158053649   157.26148846   266.62135635
 H    110  21  20     0.967574286554   123.96909871    73.86625165
 H    110  21  20     1.022985825904   116.38619022   302.79997455
 Q     67  65  14     6.148796630236   144.93796179   174.24693484
 Q    113  67  65     1.494054885203   106.83758853   124.67942281
 Q    114 113  67     0.802807573457    25.79748276     4.40971127
 Q     60  59  33     5.054166597966   161.76636798   226.79699401
 Q    116  60  59     1.564960063388    82.04680797    94.49039390
 Q    116  60  59     0.859592926914    60.66422426   107.65697570
 Q     57  56  23     2.303215144097   137.28018852    58.62003591
 Q    119  57  56     1.512778899906    80.00391694   222.64229167
 Q    120 119  57     0.849058301885    27.46229623   338.79231380
 Q     73  71  42     4.182750291375   120.59869732    34.67614082
 Q    122  73  71     1.510033112220   136.29439894   110.52286507
 Q    122  73  71     0.821035931004   156.88978752   143.40055225
 Q    106 104  70     2.583369892214   107.25771381   127.35135586
 Q    125 106 104     1.493586288100   113.69497595   122.92194634
 Q    126 125 106     0.830240928888    26.05658477   226.55685114
 Q     99  98  43     5.442462677869   142.16629633   121.43752463
 Q    128  99  98     1.520197355609    88.88637085   109.33747457
 Q    128  99  98     0.839106667832    64.83121801   117.08097590
 Q     47   6   4     4.055440789853   150.77787864   201.25280332
 Q    131  47   6     1.532514273996   156.97979066   327.98490369
 Q    132 131  47     0.832466215531    24.61864032   137.64747657
 Q     52  50  32     4.886778079676   166.39763259   253.40757384
 Q    134  52  50     1.574960316960    37.59807982   146.48506579
 Q    134  52  50     0.850411665019    19.75464868   112.88849898
 Q    108 107  19     2.586832039387   129.22090103   323.59016944
 Q    137 108 107     1.604088526235    80.60031239   118.11583543
 Q    137 108 107     0.853756405540    74.80406487   139.26206088
 Q    109 107  19     3.089207017990   127.17001346   116.09482514
 Q    140 109 107     1.533264491208   124.86151698     2.95780453
 Q    141 140 109     0.830662386292    23.36320007   287.06983953
 Q    126 125 106     3.001666203961   119.30553019     4.30476499
 Q    143 126 125     1.533916555749    80.16080636    94.80323798
 Q    144 143 126     0.840535543567    24.99084487   284.01700772
 Q     36  35  19     5.401129511500   111.65686703   268.31951826
 Q    146  36  35     1.586631652275    44.17063986   294.87533689
 Q    147 146  36     0.852115015711    23.39973465   197.04685255
 Q     86  29  25     3.184477979198   113.77510151   171.37147187
 Q    149  86  29     1.452446212429    26.97153546   254.47890310
 Q    149  86  29     0.813265024454    53.26258258   268.07587151
 Q     75  74  28     2.749872724327   148.49390999   131.22342663
 Q    152  75  74     1.465776244861   141.81489985   282.12306248
 Q    153 152  75     0.813019064967    28.25620016   154.54536818
 Q    136 134  52     3.350074626034    90.62748337   232.25194746
 Q    155 136 134     1.638169710378    23.34813015   260.70120309
 Q    156 155 136     0.876698351772    24.23591533   177.79951718
 Q     89  37  35     5.011756179225    93.32878459   304.41965541
 Q    158  89  37     1.539675290443   135.22649363   259.95557731
 Q    158  89  37     0.818168686763   140.41621886   294.78003588
 Q    132 131  47     2.461889518236   104.07760384   283.49719106
 Q    161 132 131     1.475059320841   168.18524045    14.77523529
 Q    162 161 132     0.821522975942    27.17831363   354.03812450
 Q    106 104  70     2.331737549554   132.54738460    66.74875703
 Q    164 106 104     1.574198208613    94.88538613     4.48548820
 Q    164 106 104     0.848115558164    96.48341580    26.95952910
 Q     59  33  32     2.515929251787    92.09499490   243.76850720
 Q    167  59  33     1.598749511337   134.15559847   310.07055899
 Q    168 167  59     0.841961994392    22.94317762   243.45044327
 Q     56  23   5     2.517320003496   138.61720601   208.98163938
 Q    170  56  23     1.575468184382   139.69083762    96.45168980
 Q    171 170  56     0.844630096551    22.15948004   299.54022667
 Q     84  83  79     2.499079830658   169.38973620    64.64054558
 Q    173  84  83     1.600687352358    61.22668694    48.90825733
 Q    173  84  83     0.874585616163    51.87435131    22.11579171
 Q     66  65  14     2.529209362627   147.34026655   125.09292698
 Q    176  66  65     1.636978924727    72.88847615   190.23027504
 Q    176  66  65     0.876641317758    51.74213319   179.56323564
 Q    123 122  73     2.425139171264   132.46947728   347.75973627
 Q    179 123 122     1.521085138972    90.12115110   329.92576503
 Q    180 179 123     0.849058301885    26.89485751    22.16264046
 Q    101  30  29     4.803686084665    84.52252881   232.55546134
 Q    182 101  30     1.445890728928    44.07535912    83.45518455
 Q    183 182 101     0.812280739646    28.38154717   274.57939873
 Q    113  67  65     3.308700651313    86.12551485   233.68654011
 Q    185 113  67     1.508476052180    57.91573391   184.56897590
 Q    185 113  67     0.833486652563    54.99200792   153.60311283
 Q    185 113  67     2.716505107671   128.85581362   344.54756255
 Q    188 185 113     1.489966442575    41.70466271   221.19567700
 Q    189 188 185     0.838152730712    27.53141881    38.77570341
 Q     42  41  16     2.289934496880    97.68467113   185.41004290
 Q    191  42  41     1.539675290443    63.15054098   149.24921479
 Q    191  42  41     0.835523787812    77.95702348   170.88983573
 Q    120 119  57     2.954945007949   162.65045198   122.49718586
 Q    194 120 119     1.540584304736    75.16974987    51.33665016
 Q    194 120 119     0.823832507249    51.10606502    62.62775470
 Q    183 182 101     2.882186669874   133.67275616    76.98689950
 Q    197 183 182     1.524106295506    64.74010105   278.63542618
 Q    198 197 183     0.828311535595    24.55103783     9.36804436
 Q    191  42  41     4.287901584692   120.60959539    78.67420753
 Q    200 191  42     1.496462495354   130.28658922   323.52798323
 Q    201 200 191     0.825893455598    25.37284498    35.74561847
 Q    165 164 106     4.580622228475   107.94852565   187.67119897
 Q    203 165 164     1.530555454729    70.26475272    61.07584982
 Q    204 203 165     0.829759001156    22.99237269    71.05554409
 Q     52  50  32     2.329184406611    99.51323999   300.50733522
 Q    206  52  50     1.544085489861    83.01120653   326.27501191
 Q    206  52  50     0.836540495135   105.44195215   318.70779814
 Q    131  47   6     2.733605677489    79.66583844   355.14442017
 Q    209 131  47     1.529248181297   150.82445525   210.93037188
 Q    210 209 131     0.826135582093    24.71938176    11.53743978
 Q    104  70  68     1.837226170073   101.17506006   149.50946765
 Q    212 104  70     1.528790371503   139.45674102    45.87409923
 Q    212 104  70     0.825166649835   163.30316772    39.16153792
 Q    118 116  60     2.000324973598   113.30991493     8.12830205
 Q    215 118 116     1.508177708362   130.02750186   115.09480313
 Q    216 215 118     0.833966426183    25.29227332   204.41101114
 Q    131  47   6     2.094898565563    26.25449811   196.23344897
 Q    218 131  47     1.531045394494    75.27782547   149.81049109
 Q    218 131  47     0.834326075345    62.60924149   127.42091418
 Q    140 109 107     2.233427858696    98.28331124   170.44335058
 Q    221 140 109     1.603652081968    64.65827940     7.19286956
 Q    222 221 140     0.862206471792    22.49231240   309.33566458
 Q     78  77  27     4.902213785628   105.98588348    90.84738959
 Q    224  78  77     1.477328670269    56.81467216    51.92433071
 Q    225 224  78     0.812157620170    26.47467675   358.74639375
 Q    213 212 104     2.417808925453   139.02716947    39.35576024
 Q    227 213 212     1.527154216181    74.71634699   182.72177903
 Q    227 213 212     0.841605608346    57.30346149   204.00544334
 Q    112 110  21     2.622708523645   125.97033343   275.81648139
 Q    230 112 110     1.553994851986   140.46484054    36.84060041
 Q    231 230 112     0.838927887247    25.17042511   327.61023483
 Q    119  57  56     2.694160351575   124.88089400    34.06044791
 Q    233 119  57     1.450310311623    64.15778146   164.18569870
 Q    233 119  57     0.818413098624    47.90517841   191.44273290
 Q    152  75  74     3.617982863420    87.47157497    62.59439345
 Q    236 152  75     1.516608057476    74.02758143   327.84135448
 Q    237 236 152     0.832225930863    25.80488480   185.01614026
 Q    211 210 209     3.202686372407    90.61068074   227.96034433
 Q    239 211 210     1.481350734971    10.66166402    85.29218265
 Q    239 211 210     0.828070045346    39.76371337    84.99195872
 Q    200 191  42     3.383031185195    64.70217541    90.93845001
 Q    242 200 191     1.511621645783   100.47233984    30.33207456
 Q    243 242 200     0.829095893127    24.44875580   131.24550501
 Q    153 152  75     2.425572097465   130.70562419    26.27529997
 Q    245 153 152     1.610620998249    76.22526823   340.13898224
 Q    245 153 152     0.866544863236    67.98451262   318.86143456
 Q    226 225 224     2.134385157370   107.51176210   255.78002872
 Q    248 226 225     1.569904455691   169.77842067   355.03979580
 Q    249 248 226     0.852760224213    24.64537492   137.47452069
 Q    138 137 108     2.733111779639   135.90233358   319.29888395
 Q    251 138 137     1.466765148209   126.71106225   124.32544661
 Q    252 251 138     0.807341315678    26.76589432   277.34881248
 Q    171 170  56     3.152157990964    89.77386790    12.45881065
 Q    254 171 170     1.577878322305    47.49058885   319.51355250
 Q    255 254 171     0.861510301738    25.44481548   161.66522426
 Q    133 132 131     3.517243238674    89.68886213   160.62841569
 Q    257 133 132     1.514364553204    10.82543045   182.31791487
 Q    257 133 132     0.823711114408    34.67947857   204.24630847
 Q    108 107  19     2.459491817429   135.88932785   157.54223638
 Q    260 108 107     1.456880228433   138.15975033   155.79306546
 Q    260 108 107     0.823893196962   126.65759253   120.13801289
 Q     36  35  19     2.263139412409    92.23389457   241.75901993
 Q    263  36  35     1.502398083066   137.23022756   299.72025690
 Q    264 263  36     0.821888070238    26.17238619   157.86326206
 Q    196 194 120     1.894887859479    87.70912968    78.35650790
 Q    266 196 194     1.638322312611   157.37369577   232.35399141
 Q    266 196 194     0.891964124839   177.86617174   115.92589769
 Q    202 201 200     2.074560194354   101.01275522   243.41696716
 Q    269 202 201     1.520328911782   141.10319197   130.62713028
 Q    269 202 201     0.831023465373   163.34703826   108.25906040
 Q    216 215 118     2.953929586161   145.14682199   338.68902593
 Q    272 216 215     1.510562809022   141.87753595   275.00696336
 Q    273 272 216     0.846699474430    27.10744436   129.78994806
 Q    188 185 113     2.579147145860   147.92213877   176.37007049
 Q    275 188 185     1.455506784594    69.17484681   295.51303708
 Q    275 188 185     0.817129120764    41.60743828   295.24711317
 Q    231 230 112     2.912885167665   103.44122432   295.77450037
 Q    278 231 230     1.409148679168    87.90015367   190.21660772
 Q    279 278 231     0.788733161468    29.97290000   133.29451172
 Q     35  19  17     2.420041321961    81.30647483   173.94956671
 Q    281  35  19     1.518683640526   157.69169633   232.87167527
 Q    281  35  19     0.816639455329   144.79876955   278.83839116
 Q     50  32  13     1.962396494086   105.55828166    80.22912286
 Q    284  50  32     1.515453727436   124.94660324   115.62719440
 Q    284  50  32     0.819634064690   144.90926446    90.29416220
 Q    144 143 126     3.220124221206   160.68553967   255.31825092
 Q    287 144 143     1.467071913711    95.11278139   106.87815583
 Q    288 287 144     0.807031597894    26.44338093    70.70673438
 Q    247 245 153     4.168764805071   103.40210067   283.96534547
 Q    290 247 245     1.521643847949    38.56056984   192.73090203
 Q    290 247 245     0.828613299435    51.37162927   160.70084604
 Q    155 136 134     2.244949888082   140.87402688   105.94737009
 Q    293 155 136     1.553737429555    87.74573734    21.01847994
 Q    293 155 136     0.849529281426    72.08343649     1.06501651
 Q    285 284  50     4.178624175491    97.30238896    56.93724745
 Q    296 285 284     1.490436177768    33.49196659    12.08630342
 Q    297 296 285     0.826135582093    25.62459874   334.30654785
 Q     99  98  43     2.566807355452   113.13422944   163.95554110
 Q    299  99  98     1.572577502065    80.66856192   190.25127969
 Q    300 299  99     0.861916469271    24.87338865   262.55695195
 Q    256 255 254     2.204177851263   138.57252454   197.22300550
 Q    302 256 255     1.566205605915   154.51924235   247.91504696
 Q    302 256 255     0.853053339481   161.25995704   178.57125078
 Q    266 196 194     3.237931438434    85.08853700    88.73278833
 Q    305 266 196     1.510165553838    29.52322026   217.37975926
 Q    306 305 266     0.826922003577    26.10490859   131.44966685
 Q    182 101  30     3.685620707561   118.14344407   299.03517427
 Q    308 182 101     1.529182788289    95.95378662   323.51969602
 Q    308 182 101     0.838689453850    99.63764889   349.99213457
 Q    169 168 167     2.169262547503   128.39651547   223.40021380
 Q    311 169 168     1.626437825433   149.88698988   344.89283419
 Q    312 311 169     0.875785361832    22.19145268   118.22748604
 Q    180 179 123     2.990334429458   106.50973614    74.86349380
 Q    314 180 179     1.537530487503   161.59699819    41.51884008
 Q    315 314 180     0.844926032266    24.68337656   355.67649944
 Q    141 140 109     2.690687644451   106.71426646    67.94119607
 Q    317 141 140     1.463830591291    59.93876260    78.13724138
 Q    318 317 141     0.799874990233    26.22029835    43.59243659
 Q    159 158  89     4.553240604229   161.93681306    17.49622590
 Q    320 159 158     1.605334856035    60.20559280   343.22249929
 Q    321 320 159     0.856387762640    23.07455562   347.05238522
 Q     49  47   6     2.202067210600   157.66291316   202.12934740
 Q    323  49  47     1.521610988394   104.60519171   174.34342906
 Q    324 323  49     0.826922003577    24.33057355    59.86992625
 Q    315 314 180     3.762419434353   121.93350797   312.50207301
 Q    326 315 314     1.473601031487    35.00052079   271.09754134
 Q    326 315 314     0.821218606706    33.10533731   222.68220660
 Q    242 200 191     2.664901499118    55.99289189   237.61639569
 Q    329 242 200     1.497664849023    60.59275532   266.75543855
 Q    330 329 242     0.829156197589    26.15960419   326.06823829
 Q    227 213 212     2.710903908293   121.91110647   313.06888570
 Q    332 227 213     1.557883179189    98.86589153   289.34624762
 Q    333 332 227     0.846758525201    24.39254842   110.41346526
 Q    174 173  84     3.072604758182   119.94567265   231.98082947
 Q    335 174 173     1.561217473640   143.12008263   150.25917267
 Q    335 174 173     0.829759001156   122.01217660   131.12605146
 Q     81  80  23     2.756320010449   168.78665612   329.93861206
 Q    338  81  80     1.589905657578    65.25990276   329.74180547
 Q    339 338  81     0.865390085453    24.22798851   262.87450882
 Q    291 290 247     3.973487133489    80.94472346   106.57859152
 Q    341 291 290     1.557851084026    84.84670063   166.71427983
 Q    342 341 291     0.838689453850    24.58581856    84.89428120
 Q    333 332 227     2.645014177656   118.77262745   236.73161957
 Q    344 333 332     1.638566446623    68.91470067   159.36143157
 Q    345 344 333     0.884816365129    22.48643073   306.27554559
 Q    283 281  35     2.098142035230   100.38619313     2.57875725
 Q    347 283 281     1.516377261766   136.22513437   168.11154250
 Q    347 283 281     0.836540495135   162.02366568   185.42972910
 Q    178 176  66     2.379957982822   104.40683322   271.01561944
 Q    350 178 176     1.540454478393   141.48465667   207.57057998
 Q    351 350 178     0.839106667832    23.65481379    99.37483854
 Q    227 213 212     2.227128195682   104.52924915    35.34887071
 Q    353 227 213     1.526073392731    86.54879881   143.83230066
 Q    354 353 227     0.828613299435    24.16664428    42.70761119
 Q    163 162 161     1.998424379355   110.74784074   242.44470796
 Q    356 163 162     1.553415591527   151.85457306   351.76018630
 Q    357 356 163     0.860348766489    25.56827185   178.95485355
 Q    126 125 106     3.329429380540   102.61203617   130.62373661
 Q    359 126 125     1.544991909364    68.42648659   166.63909466
 Q    360 359 126     0.837257427557    23.14968828   307.22034510
 Q    293 155 136     1.885444244734    86.06730390   191.93502021
 Q    362 293 155     1.538765739156    90.96377739   295.82553398
 Q    363 362 293     0.840773453434    24.71965550   296.59007126
 Q    200 191  42     2.402935704508    72.50721694   223.55691531
 Q    365 200 191     1.570923295390    87.14984223   293.04508972
 Q    366 365 200     0.849058301885    24.86122875   350.06379108
 Q     39  38  33     3.236618605891   105.49875348   153.74871612
 Q    368  39  38     1.579271984175   114.40635454   244.25943573
 Q    368  39  38     0.852408352845    91.31677296   241.20105682
 Q    359 126 125     1.980050504406   120.57754490   331.25447940
 Q    371 359 126     1.516970665504    97.93776214   191.65924067
 Q    372 371 359     0.837436564762    26.59030531    55.57863242
 Q    313 312 311     2.267090646622    87.91315406    76.27037437
 Q    374 313 312     1.542724862054   131.57196511   238.56232554
 Q    374 313 312     0.839047078536   122.59830115   268.51655616
 Q    334 333 332     2.057498481166    86.61396275   174.64425397
 Q    377 334 333     1.582340039309   163.34620763   200.12361303
 Q    377 334 333     0.839404550857   169.09737613    98.79647043
 Q    133 132 131     2.215084648495   107.17460979   225.42913969
 Q    380 133 132     1.561217473640   140.77286614   206.12701737
 Q    380 133 132     0.824499848393   162.74066950   182.66757651
 Q    146  36  35     3.120817200670   106.26423200   147.95517441
 Q    383 146  36     1.597811002591    44.44762009     7.22140476
 Q    383 146  36     0.861684396981    44.43138686    38.85926827
 Q     89  37  35     2.148580927031    97.31037375   300.25360491
 Q    386  89  37     1.519374871452   135.74075468   206.26241214
 Q    386  89  37     0.814002456999   158.31714606   184.12979532
 Q    323  49  47     2.057036703610    95.74205232    56.14444567
 Q    389 323  49     1.526630276131    68.66925914   252.62674273
 Q    389 323  49     0.830301150186    67.45307816   277.80118095
 Q    172 171 170     2.349340332945   105.16505037   200.82381778
 Q    392 172 171     1.628741845720   129.70340203   336.59600452
 Q    393 392 172     0.875157128749    22.92708198   185.61052896
 Q    150 149  86     2.798964094089   112.76966418   235.61824306
 Q    395 150 149     1.495693818935    98.99312439     8.98222481
 Q    396 395 150     0.808640834982    25.93211939   132.95560402
 Q    342 341 291     2.429115065204   149.15048810   251.16915228
 Q    398 342 341     1.569777054234    78.79920999     6.30462650
 Q    399 398 342     0.834625664595    23.13656060   326.50149890
 Q    359 126 125     2.162544797224    64.43030418    17.08669819
 Q    401 359 126     1.488959368149   115.81939799   262.79178291
 Q    401 359 126     0.812526922631   101.25670750   239.08223992
 Q    297 296 285     2.262962659878   116.90052520    85.31934302
 Q    404 297 296     1.465366848267    81.27013603    74.96738950
 Q    404 297 296     0.820609529557    66.86891684    98.91748578
 Q    281  35  19     3.028877679934    99.00739132    73.03382550
 Q    407 281  35     1.414001414426    71.78563026    99.75146045
 Q    408 407 281     0.798122797569    29.70935264   116.81629267
 Q     80  23   5     3.569551792592   122.66537902   273.09501306
 Q    410  80  23     1.479391766910    13.17821679   144.06312204
 Q    410  80  23     0.809011742807    39.36582897   154.55530949
 Q    249 248 250     2.110426497180    99.87138723    37.97433372
 Q    413 249 248     1.516904743219   117.52415082   170.61315469
 Q    414 413 249     0.812219182241    27.44453568   231.56783708
 Q    268 266 267     2.572877766238   126.27461029   120.07869060
 Q    416 268 266     1.454682095855   122.46803098   331.35365317
 Q    416 268 266     0.806535802057   144.15503409   311.63048340
 Q    352 351 350     2.311666065849   129.94075099   215.80982298
 Q    419 352 351     1.490503270711   150.38368863    94.78895365
 Q    420 419 352     0.828673639016    28.05573359   238.79952513
 Q    203 165 164     2.565268017187    97.97608601   249.72105520
 Q    422 203 165     1.608912676313   109.30544991   255.21488306
 Q    422 203 165     0.854692927314    87.30475267   252.76114302
 Q    157 156 155     2.139369065870    95.68826444   106.05665142
 Q    425 157 156     1.523318745371   117.84121788   147.86691080
 Q    426 425 157     0.832586331860    26.72591804   149.13253646
 Q    261 260 108     2.743811217996   121.79569334    15.03143006
 Q    428 261 260     1.425377143075    50.36849572    24.70482759
 Q    429 428 261     0.804798111330    27.70764733    60.93953535
 Q    169 168 167     2.149906974732    90.21523872   143.74775320
 Q    431 169 168     1.488556347607   153.42304208   135.63891772
 Q    431 169 168     0.811541742611   178.44896385   137.95314996
 Q    254 171 170     2.332230691848    61.73440732   157.96570358
 Q    434 254 171     1.464377000639    79.33586346   233.68574868
 Q    435 434 254     0.792275204711    27.03658052   305.76000945
 Q    393 392 172     2.348914642979   153.14580871    77.45821121
 Q    437 393 392     1.540422020097    57.37264772   180.40714945
 Q    438 437 393     0.820853214649    25.91609109    58.49825501
 Q    310 308 182     2.106323811763    99.84990603    50.29546009
 Q    440 310 308     1.618054387219   133.69468776   305.44118564
 Q    440 310 308     0.878066056741   152.20498587   329.30693966
 Q    256 255 254     2.238459291566   110.34277004   120.92619473
 Q    443 256 255     1.575499920660   155.14382164    74.20183181
 Q    444 443 256     0.853522114535    24.65844422   117.09459241
 Q    198 197 183     1.947870632255    96.29077630    56.31447963
 Q    446 198 197     1.614001239157    97.41808315   105.67282702
 Q    447 446 198     0.859185660960    22.42088305   150.98664713
 Q    184 183 182     2.166679487142    89.53445398   265.47018843
 Q    449 184 183     1.549612854877   146.23552979    99.88582491
 Q    449 184 183     0.855394645763   149.15974797    50.10466748
 Q    267 266 196     2.166148656025   149.48434136    64.74339268
 Q    452 267 266     1.629140877886    84.15958782   203.32250908
 Q    453 452 267     0.865447860937    21.77876662   320.03723800
 Q    226 225 224     2.109857815115    97.07318871   119.69235523
 Q    455 226 225     1.642863354026   146.37974336   329.95249901
 Q    455 226 225     0.884816365129   150.71813320   286.58839913
 Q    332 227 213     2.331716106219    66.24094156    30.58516614
 Q    458 332 227     1.599062225181   125.99825106    77.60896465
 Q    458 332 227     0.849705831450   145.91994684    91.03122842
 Q     81  80  23     2.225601042415    82.50157069    99.40314695
 Q    461  81  80     1.427445270404   139.99818380   216.60694017
 Q    461  81  80     0.786066154977   137.63861666   176.49471167
 Q     67  65  14     2.728167883397   170.91984357   101.69334984
 Q    464  67  65     1.464854941624    52.94928048   124.01409049
 Q    465 464  67     0.814248119433    27.63358401   329.34267129
 Q    381 380 133     2.377982338034   175.17660591   212.71631896
 Q    467 381 382     1.358639024907    63.47987778   128.01987183
 Q    468 467 381     0.768960337079    30.13911278    70.18376341
 Q     83  79  77     1.747684181996   110.27955114   151.38492753
 Q    470  83  79     1.532840500509   148.69062374   321.25579867
 Q    471 470  83     0.844097150807    25.68704798   131.41837665
 Q    263  36  35     2.504156544627    69.04723713   151.61681494
 Q    473 263  36     1.581929201956    87.74021175   271.58456540
 Q    474 473 263     0.852349693494    22.77811541   217.07503239
 Q    429 428 261     2.119740550162    97.13911579   143.23591937
 Q    476 429 428     1.440694277076   146.44557307   172.86150049
 Q    477 476 429     0.801124210095    26.19923956    74.77902236
 Q    197 183 182     2.485900239350   135.46102634   302.26109907
 Q    479 197 183     1.566492898165   147.34728097   307.22930946
 Q    479 197 183     0.842258867570   158.48642951   261.03917927
 Q    479 197 183     2.523747213966    66.37710860   144.96069941
 Q    482 479 197     1.561601741802    91.90047308    47.59674468
 Q    483 482 479     0.849352694703    25.20182076   322.11487384
 Q    317 141 140     2.747362371439   139.93462088    20.58854573
 Q    485 317 141     1.530424777635    56.49169174   298.64681767
 Q    485 317 141     0.830722577038    32.06137903   294.02813249
 Q    418 416 268     2.315361742795   102.02952146   299.44086991
 Q    488 418 416     1.611241757155   137.79654306    67.14417934
 Q    489 488 418     0.851469318296    23.44083130   291.00438292
 Q    348 347 283     2.323639386824   131.32976688    50.22276975
 Q    491 348 347     1.541363033163    87.32906938   280.27655082
 Q    492 491 348     0.847820735769    25.09967863     9.57678747
 Q    387 386  89     2.047852533753   138.54051979    13.61466932
 Q    494 387 386     1.525155729754    66.50821299   193.06744887
 Q    494 387 386     0.833606621855    58.19083949   165.46135089
 Q    435 434 254     2.609770104818   117.27949993   266.92656138
 Q    497 435 434     1.423692382504   103.19303244   164.99270977
 Q    497 435 434     0.797496081495   130.18633765   176.94210244
 Q    462 461  81     2.114946807842   135.19533127   167.93476558
 Q    500 462 461     1.548192494492    96.62036602   233.99326748
 Q    500 462 461     0.831925477432    76.97648616   222.77398101
 Q    278 231 230     2.120589540670    61.44748594   344.18006396
 Q    503 278 231     1.599030956548    70.70962075   210.60894040
 Q    503 278 231     0.856095789033    72.64255990   185.33542447
 Q    490 489 488     2.152254631776    85.30811780    98.66155920
 Q    506 490 489     1.397998569384   105.60120393    14.46882694
 Q    507 506 490     0.785175139698    28.81070469   189.54628674
 Q    237 236 152     3.311600821355    97.95066155   297.63663300
 Q    509 237 236     1.499399879952    46.96218722   204.95916563
 Q    509 237 236     0.815230028888    67.19038111   224.93841195
 Q    214 212 104     1.880691362239   108.28523130   153.15704431
 Q    512 214 212     1.651817181167   152.14064615    19.41849553
 Q    513 512 214     0.879886356298    22.77418916   233.21709422
 Q     47   6   4     1.976512079396   108.66968886   215.18951958
 Q    515  47   6     1.637742348479   145.09857684    42.87301632
 Q    515  47   6     0.866140866141   162.43287992    16.76751762
 Q     77  27  26     2.400604090641    94.07325856    45.31404175
 Q    518  77  27     1.625392260348   143.31063854    33.59917734
 Q    519 518  77     0.851116913238    22.27095476   155.67754050
 Q    464  67  65     2.121178917489   149.15280073   108.73712882
 Q    521 464  67     1.507315494513    79.56303617   190.99870795
 Q    522 521 464     0.830722577038    26.47967928   305.56568568
 Q    253 252 251     1.780365131090   106.50278726   150.37831239
 Q    524 253 252     1.420809628346   122.39179183   337.78386583
 Q    525 524 253     0.778973683766    30.76701369   189.18264342
 Q    497 435 434     2.488252398773    73.84596378    26.58422166
 Q    527 497 435     1.544053107895   102.86289351   167.71463820
 Q    527 497 435     0.848115558164    78.79440133   159.23733232
 Q    217 216 215     2.107439204343    86.93739186   141.98185835
 Q    530 217 216     1.539512909982   131.66232747   146.19780275
 Q    531 530 217     0.833366666000    25.29150201   186.30473409
 Q    298 297 296     2.048633691024    81.15617424   253.53391137
 Q    533 298 297     1.536749816984   163.03274487   212.16783661
 Q    534 533 298     0.844570896965    25.03044155   187.55007183
 Q    474 473 263     2.236828111411   175.03006926   138.58508377
 Q    536 474 475     1.446996890114    91.57036431   194.68948768
 Q    536 474 475     0.804176597521    66.33567147   184.93783071
 Q    528 527 497     2.296736815571   154.33822624    11.89507861
 Q    539 528 527     1.610000000000    83.83824988   249.37578377
 Q    540 539 528     0.865216735853    24.20826252   320.32373980
 Q    175 173  84     1.966163777512    96.19620012   256.89290750
 Q    542 175 173     1.501066287677   133.40987781    25.10284515
 Q    542 175 173     0.815720540381   153.38560325    51.51161604
 Q    187 185 113     2.132252330284   111.26984702   303.20108598
 Q    545 187 185     1.658463143998   151.04734637    54.88684376
 Q    546 545 187     0.881419309977    20.39102068   113.39497192
 Q    331 330 329     2.129624380026   103.44942424   243.13295643
 Q    548 331 330     1.460890139607   148.60982007    99.63480991
 Q    548 331 330     0.791580697087   172.23198498   151.38790168
 Q    339 338  81     2.128426648959   100.01848236   231.10347503
 Q    551 339 338     1.484890568358   107.74966270   140.32480648
 Q    552 551 339     0.817863069224    25.41582806   181.04905187
 Q    363 362 293     2.183804020511   136.42274656   176.07545440
 Q    554 363 362     1.560160248180    80.16276227   147.22885822
 Q    555 554 363     0.845103543952    23.37336187    56.51253003
 Q    278 231 230     2.007336543781   119.85786931   119.18104540
 Q    557 278 231     1.517432041312   121.66717547   339.07903035
 Q    557 278 231     0.831925477432   123.43791040   310.28111606
 Q    471 470  83     2.108316864231   155.07868620     2.95591174
 Q    560 471 470     1.542660040320    69.95672322   277.73750000
 Q    561 560 471     0.825953993876    24.79564710   302.05289126
 Q    128  99  98     2.134970725795    97.18355234    10.22984460
 Q    563 128  99     1.547546445183    79.80673119   330.33078767
 Q    564 563 128     0.837376856618    24.37176752   163.61763675
 Q    560 471 470     2.838485511677   130.34940175   141.56637771
 Q    566 560 471     1.600593639872    59.40744923   270.54522461
 Q    566 560 471     0.869137503506    58.88115830   242.77492270
 Q    313 312 311     2.223982913603   122.41230561   192.99951885
 Q    569 313 312     1.490268432196   114.10677016   159.18098549
 Q    569 313 312     0.816333265278   140.54501735   151.26635167
 Q    262 260 108     2.196497211471   110.85997021   344.47078537
 Q    572 262 260     1.513307635611   172.03384660   109.05537993
 Q    572 262 260     0.810493676718   149.58807956   150.35869866
 Q    303 302 256     2.221395957501    97.06631796   302.02523166
 Q    575 303 302     1.599187293596   147.73829402    32.74513421
 Q    576 575 303     0.856095789033    21.90686465   168.56044924
 Q     87  86  88     2.406345777315    94.03391760   165.90430508
 Q    578  87  86     1.565535052306   148.35818136   129.68783757
 Q    579 578  87     0.846994687114    23.59966131   310.64805442
 Q    423 422 203     2.057619984351    99.08620305   341.99241687
 Q    581 423 422     1.563745503591   113.38524169   147.23098421
 Q    582 581 423     0.860116271210    25.60664509   163.38881771
 Q    338  81  80     2.047779284982    70.57017245   191.08785115
 Q    584 338  81     1.532970971676   159.14907977   127.47499781
 Q    585 584 338     0.810061726043    25.24495961   269.35471784
 Q    124 122  73     2.065260274154   131.98121295   154.80282786
 Q    587 124 122     1.623607095328   156.53175349   199.10072308
 Q    588 587 124     0.841011296000    22.32739459   188.05749295
 Q    231 230 112     2.689312179722   173.17931744    68.19844078
 Q    590 231 232     1.519802618763   102.82417689   358.72078950
 Q    590 231 232     0.836062198643   103.37722494   332.04547880
 Q    586 585 584     2.034379512284   126.20421456   155.36168842
 Q    593 586 585     1.550129026888   122.27835218   347.69782410
 Q    594 593 586     0.831865373723    23.29274002   192.99103321
 Q    543 542 175     2.477478556920   107.44051868   162.89765557
 Q    596 543 542     1.575055554576    96.22021308   135.33634271
 Q    596 543 542     0.848587060943   118.95194585   138.48262359
 Q    395 150 149     1.908978784586   122.58421590   220.21973618
 Q    599 395 150     1.483104851317    80.51816609   327.08326533
 Q    600 599 395     0.812711510931    27.92385006    80.03390458
 Q    266 196 194     2.172325942394    75.07751973   183.65623796
 Q    602 266 196     1.500000000000    98.33228738   180.19718315
 Q    603 602 266     0.830481787880    26.21407084   183.81713455
 Q    129 128  99     2.207328702301   166.16324318   336.96574811
 Q    605 129 130     1.629754582752    76.72097793   358.94709345
 Q    605 129 130     0.878236870098    91.49274102    15.36842207
 Q     56  23   5     2.194834845723   133.32364177   345.05602783
 Q    608  56  23     1.529215485143   161.94468946    22.35035495
 Q    609 608  56     0.828251169634    24.22956826   100.03842938
 Q    518  77  27     2.267399391373   109.26953014   176.98322148
 Q    611 518  77     1.517662676618   136.78568741    33.15783304
 Q    612 611 518     0.838689453850    25.53694571   134.82692886
 Q    211 210 209     1.978736970898   100.31464600   130.03812005
 Q    614 211 210     1.677647161950   142.78063180   201.53891787
 Q    614 211 210     0.876698351772   164.14999153   206.11588656
 Q     36  35  19     2.181215257603   159.68200706   143.94231338
 Q    617  36  35     1.439062194625    94.83559672    77.46917882
 Q    617  36  35     0.810555365166    71.01381572    93.12331937
 Q    237 236 152     2.228138236286   163.32446541   168.43835487
 Q    620 237 236     1.455094498649    79.57970438   204.31577174
 Q    620 237 236     0.802309167341    71.63957645   176.77987106
 Q    124 122  73     2.272795635335    98.90942209    83.42095218
 Q    623 124 122     1.544959546396   109.18315659   307.09440989
 Q    624 623 124     0.847112743382    26.30800489   179.95711217

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.977180999196     0.00000000     0.00000000
 H      1   2   0     2.004535402993   108.63293205     0.00000000
 C      1   2   3     2.940392003715   104.70664111   241.52385002
 H      4   1   2     2.105497546597   103.09542692   211.56472045
 H      4   1   2     2.001415362896   102.95687509   322.16779746
 C      4   1   2     2.840944155181   120.55284629    83.24586728
 H      7   4   1     2.015107405003   106.00829769   193.42908873
 H      7   4   1     2.006494087842   110.01329008    79.93541684
 C      7   4   1     2.952511885283   111.13448824   307.81613932
 H     10   7   4     2.027122180780   111.86952237    60.76868648
 H     10   7   4     2.046321249529   115.86186631   301.58919211
 O     10   7   4     2.638588269026   107.33469905   178.96956607
 H     13  10   7     1.764340454541   108.39576710   162.87453009
 O      1   2   3     2.749989828457   107.62045176   118.10262056
 H     15   1   2     1.877307623045   104.25997257   319.34641196
 O     14  13  10     4.535460827757   117.81773922   258.33006384
 H     17  14  13     1.847394567458    53.84348702   139.86394474
 H     17  14  13     1.810195877981   145.08372117   102.08235726
 O     11  10   7     4.618244783862   148.94013120   128.12555247
 H     20  11  10     1.835565225364   112.40273915     1.34715095
 H     20  11  10     1.860492722368    51.56721699    90.38332996
 O      5   4   1     6.261184858599   121.49179493   314.25736271
 H     23   5   4     1.790160218099    59.13733313   341.97576650
 H     23   5   4     1.882436628892    48.76311213   183.74646271
 O      9   7   4     5.048646606119   120.48734842    73.67379956
 H     26   9   7     1.783465018410    67.53192656    59.30873936
 H     26   9   7     1.888781034520   150.16601137   143.30977467
 O     25  23   5     4.200381298569   131.62606937   285.99915837
 H     29  25  23     1.906002172959    73.31416188   276.66306776
 H     29  25  23     1.914974283376    79.20947363    30.81753074
 O     13  10   7     5.248065819774   128.85736083   326.69671894
 H     32  13  10     1.803278032537    70.01821372   295.48399452
 H     32  13  10     1.986370953565    21.83821122   149.55522126
 O     19  17  14     5.947836081108    89.35386401   165.33868658
 H     35  19  17     1.780158127204   111.76684300   301.83597786
 H     35  19  17     1.859820804428    35.10455216    22.54201644
 O     33  32  13     3.745425756086   165.68484761   121.31317968
 H     38  33  32     1.910306567461   107.99278270    89.51393978
 H     38  33  32     1.869683233238    99.94009567   202.85479147
 O     16  15   1     4.089587408414   164.61971714   302.29015189
 H     41  16  15     1.847684498861   116.70770904     3.44669818
 H     41  16  15     1.730828215648    70.89063227   254.40376405
 O     24  23   5     4.322023042810   121.55112983   258.92663752
 H     44  24  23     1.816792572428   107.01688996    72.13524209
 H     44  24  23     1.904221431475   105.20111275   184.16702344
 O      6   4   1     4.995922701019   140.04425582   312.97936069
 H     47   6   4     1.843427601492    74.78099560   115.90466134
 H     47   6   4     1.780960361642   119.80681240    14.36120398
 O     32  13  10     5.215541426104   153.26650147   104.47008941
 H     50  32  13     1.881962308167     7.53058037   313.62347500
 H     50  32  13     1.818266165478   101.43753914   217.50374844
 O     21  20  11     5.358498308590    88.19407759   145.03090341
 H     53  21  20     1.772820967939    74.98670997   157.18180331
 H     53  21  20     1.752663685259    30.26407991   343.85935580
 O     23   5   4     5.329798274943   142.50079976    51.68465721
 H     56  23   5     1.933809484586   114.50679680   103.86361668
 H     56  23   5     1.816989120551    11.82473689    34.50633173
 O     33  32  13     5.040045205884    82.62028445   265.71838654
 H     59  33  32     1.798518988306   142.32203190   322.36739402
 H     59  33  32     1.888686498569    50.38112856   348.06163208
 O     22  20  11     3.677981892398   153.52217443   173.24761406
 H     62  22  20     1.796532332460   102.66553477    62.61204084
 H     62  22  20     1.822973658574   113.02591164   308.09256424
 O     14  13  10     3.929630857079   155.67237308    91.43738913
 H     65  14  13     1.831670122353   147.09341537   230.58554534
 H     65  14  13     1.829133857453   115.14004109    70.24097435
 O     48  47   6     3.609772648260   167.40957231   246.80800103
 H     68  48  47     1.856649915989    98.64186571   268.87587396
 H     68  48  47     1.776845081545   121.84250450    27.33573457
 O     42  41  16     4.462315280904   129.32683772    58.89364836
 H     71  42  41     1.843911834761   146.43867489   298.36480699
 H     71  42  41     1.764036825033   105.16921852    97.55914979
 O     28  26   9     3.422022193518   166.00167087   112.52879060
 H     74  28  26     1.877878204373   141.23961179    49.29599742
 H     74  28  26     1.833229156679   102.35895398   301.98830175
 O     27  26   9     3.540753790975   148.39803608   211.00018447
 H     77  27  26     1.794443976659   126.98963814   288.45589277
 H     77  27  26     1.837120954195   123.79213528   141.67978789
 O     23   5   4     5.302727771984   123.10670436   243.10077048
 H     80  23   5     1.802287601292    95.71712924   109.87622853
 H     80  23   5     1.854821793948    11.93636580    10.80805852
 O     79  77  27     3.605070520245   162.31826797    91.64267147
 H     83  79  77     1.825909678609    93.85101315    30.80117113
 H     83  79  77     1.881867429676   125.65528496   279.24007207
 O     29  25  23     5.148038535316   129.24395176   133.80339834
 H     86  29  25     1.830792582120     6.99884266   161.10045135
 H     86  29  25     1.800404280859   103.66583842   265.81188541
 O     37  35  19     4.644922235308   135.19278640   193.93357068
 H     89  37  35     1.813054109716    87.12460034    54.48276753
 H     89  37  35     1.760186317865    49.63502418   166.39938708
 O     25  23   5     4.528329564655   139.97077946   130.66078688
 H     92  25  23     1.838966672776    71.24667822   267.23918038
 H     92  25  23     1.857130701639    96.54191018   158.14743756
 O     18  17  14     5.060233540157   137.41496376   230.24817203
 H     95  18  17     1.743573203614   101.72324568    37.49919278
 H     95  18  17     1.790957972246    89.94581542   141.39574233
 O     43  41  16     3.736165873732   146.43460210   283.52462070
 H     98  43  41     1.817087386641   108.84909080   256.94300618
 H     98  43  41     1.825225029698   101.00088981   159.84860705
 O     30  29  25     3.587544406184   163.15106501   312.53965202
 H    101  30  29     1.850195334545    80.80238951   356.20821557
 H    101  30  29     1.787664941847    90.85185215   106.12996823
 O     70  68  48     3.973505891645   175.42967562    12.96636161
 H    104  70  68     1.839937359923   105.99681680   350.16184159
 H    104  70  68     1.799213799608    92.38183765   240.11395655
 O     19  17  14     3.780066378944   149.64156451    36.40459295
 H    107  19  17     1.744289901869   126.25075164   210.26788323
 H    107  19  17     1.850195334545   107.37959558   334.15757410
 O     21  20  11     3.294091329535   157.26148846   266.62135635
 H    110  21  20     1.828450415811   123.96909871    73.86625165
 H    110  21  20     1.933163049841   116.38619022   302.79997455
 Q     67  65  14    11.619541684324   144.93796179   174.24693484
 Q    113  67  65     2.823354562081   106.83758853   124.67942281
 Q    114 113  67     1.517086452072    25.79748276     4.40971127
 Q     60  59  33     9.550990705369   161.76636798   226.79699401
 Q    116  60  59     2.957345930328    82.04680797    94.49039390
 Q    116  60  59     1.624395218523    60.66422426   107.65697570
 Q     57  56  23     4.352445849844   137.28018852    58.62003591
 Q    119  57  56     2.858737821997    80.00391694   222.64229167
 Q    120 119  57     1.604487662295    27.46229623   338.79231380
 Q     73  71  42     7.904252537279   120.59869732    34.67614082
 Q    122  73  71     2.853549035248   136.29439894   110.52286507
 Q    122  73  71     1.551533055707   156.88978752   143.40055225
 Q    106 104  70     4.881861598903   107.25771381   127.35135586
 Q    125 106 104     2.822469041889   113.69497595   122.92194634
 Q    126 125 106     1.568927980770    26.05658477   226.55685114
 Q     99  98  43    10.284763955261   142.16629633   121.43752463
 Q    128  99  98     2.872756671612    88.88637085   109.33747457
 Q    128  99  98     1.585681799350    64.83121801   117.08097590
 Q     47   6   4     7.663672445155   150.77787864   201.25280332
 Q    131  47   6     2.896032274177   156.97979066   327.98490369
 Q    132 131  47     1.573133163095    24.61864032   137.64747657
 Q     52  50  32     9.234672247837   166.39763259   253.40757384
 Q    134  52  50     2.976243670849    37.59807982   146.48506579
 Q    134  52  50     1.607045147977    19.75464868   112.88849898
 Q    108 107  19     4.888404108895   129.22090103   323.59016944
 Q    137 108 107     3.031288009150    80.60031239   118.11583543
 Q    137 108 107     1.613365791551    74.80406487   139.26206088
 Q    109 107  19     5.837755234989   127.17001346   116.09482514
 Q    140 109 107     2.897449979250   124.86151698     2.95780453
 Q    141 140 109     1.569724419841    23.36320007   287.06983953
 Q    126 125 106     5.672327070933   119.30553019     4.30476499
 Q    143 126 125     2.898682202653    80.16080636    94.80323798
 Q    144 143 126     1.588381983169    24.99084487   284.01700772
 Q     36  35  19    10.206655590576   111.65686703   268.31951826
 Q    146  36  35     2.998299298210    44.17063986   294.87533689
 Q    147 146  36     1.610264014296    23.39973465   197.04685255
 Q     86  29  25     6.017791260188   113.77510151   171.37147187
 Q    149  86  29     2.744725565742    26.97153546   254.47890310
 Q    149  86  29     1.536848170515    53.26258258   268.07587151
 Q     75  74  28     5.196506352119   148.49390999   131.22342663
 Q    152  75  74     2.769915676396   141.81489985   282.12306248
 Q    153 152  75     1.536383374445    28.25620016   154.54536818
 Q    136 134  52     6.330723571404    90.62748337   232.25194746
 Q    155 136 134     3.095692113500    23.34813015   260.70120309
 Q    156 155 136     1.656719786910    24.23591533   177.79951718
 Q     89  37  35     9.470846628723    93.32878459   304.41965541
 Q    158  89  37     2.909564634102   135.22649363   259.95557731
 Q    158  89  37     1.546114749333   140.41621886   294.78003588
 Q    132 131  47     4.652296961437   104.07760384   283.49719106
 Q    161 132 131     2.787458147677   168.18524045    14.77523529
 Q    162 161 132     1.552453437254    27.17831363   354.03812450
 Q    106 104  70     4.406345384838   132.54738460    66.74875703
 Q    164 106 104     2.974803494788    94.88538613     4.48548820
 Q    164 106 104     1.602706134848    96.48341580    26.95952910
 Q     59  33  32     4.754417258200    92.09499490   243.76850720
 Q    167  59  33     3.021198733167   134.15559847   310.07055899
 Q    168 167  59     1.591077584570    22.94317762   243.45044327
 Q     56  23   5     4.757045398049   138.61720601   208.98163938
 Q    170  56  23     2.977203401188   139.69083762    96.45168980
 Q    171 170  56     1.596119566949    22.15948004   299.54022667
 Q     84  83  79     4.722576466749   169.38973620    64.64054558
 Q    173  84  83     3.024860721989    61.22668694    48.90825733
 Q    173  84  83     1.652727295216    51.87435131    22.11579171
 Q     66  65  14     4.779513030715   147.34026655   125.09292698
 Q    176  66  65     3.093441854735    72.88847615   190.23027504
 Q    176  66  65     1.656612008242    51.74213319   179.56323564
 Q    123 122  73     4.582848870334   132.46947728   347.75973627
 Q    179 123 122     2.874434339034    90.12115110   329.92576503
 Q    180 179 123     1.604487662295    26.89485751    22.16264046
 Q    101  30  29     9.077651133344    84.52252881   232.55546134
 Q    182 101  30     2.732337497250    44.07535912    83.45518455
 Q    183 182 101     1.534988141790    28.38154717   274.57939873
 Q    113  67  65     6.252538090109    86.12551485   233.68654011
 Q    185 113  67     2.850606618199    57.91573391   184.56897590
 Q    185 113  67     1.575061509622    54.99200792   153.60311283
 Q    185 113  67     5.133450694896   128.85581362   344.54756255
 Q    188 185 113     2.815628525200    41.70466271   221.19567700
 Q    189 188 185     1.583879119444    27.53141881    38.77570341
 Q     42  41  16     4.327349063722    97.68467113   185.41004290
 Q    191  42  41     2.909564634102    63.15054098   149.24921479
 Q    191  42  41     1.578911137342    77.95702348   170.88983573
 Q    120 119  57     5.584036805820   162.65045198   122.49718586
 Q    194 120 119     2.911282422169    75.16974987    51.33665016
 Q    194 120 119     1.556817818922    51.10606502    62.62775470
 Q    183 182 101     5.446543472901   133.67275616    76.98689950
 Q    197 183 182     2.880143497491    64.74010105   278.63542618
 Q    198 197 183     1.565281955843    24.55103783     9.36804436
 Q    191  42  41     8.102959684274   120.60959539    78.67420753
 Q    200 191  42     2.827904285903   130.28658922   323.52798323
 Q    201 200 191     1.560712446879    25.37284498    35.74561847
 Q    165 164 106     8.656121534770   107.94852565   187.67119897
 Q    203 165 164     2.892330642217    70.26475272    61.07584982
 Q    204 203 165     1.568017269342    22.99237269    71.05554409
 Q     52  50  32     4.401520643895    99.51323999   300.50733522
 Q    206  52  50     2.917898703199    83.01120653   326.27501191
 Q    206  52  50     1.580832435739   105.44195215   318.70779814
 Q    131  47   6     5.165766088586    79.66583844   355.14442017
 Q    209 131  47     2.889860253448   150.82445525   210.93037188
 Q    210 209 131     1.561169999643    24.71938176    11.53743978
 Q    104  70  68     3.471854307510   101.17506006   149.50946765
 Q    212 104  70     2.888995118316   139.45674102    45.87409923
 Q    212 104  70     1.559338983034   163.30316772    39.16153792
 Q    118 116  60     3.780066378944   113.30991493     8.12830205
 Q    215 118 116     2.850042830089   130.02750186   115.09480313
 Q    216 215 118     1.575968150370    25.29227332   204.41101114
 Q    131  47   6     3.958784567259    26.25449811   196.23344897
 Q    218 131  47     2.893256494194    75.27782547   149.81049109
 Q    218 131  47     1.576647788791    62.60924149   127.42091418
 Q    140 109 107     4.220566992806    98.28331124   170.44335058
 Q    221 140 109     3.030463249012    64.65827940     7.19286956
 Q    222 221 140     1.629334102581    22.49231240   309.33566458
 Q     78  77  27     9.263841504770   105.98588348    90.84738959
 Q    224  78  77     2.791746596599    56.81467216    51.92433071
 Q    225 224  78     1.534755479698    26.47467675   358.74639375
 Q    213 212 104     4.568996713257   139.02716947    39.35576024
 Q    227 213 212     2.885903232846    74.71634699   182.72177903
 Q    227 213 212     1.590404112547    57.30346149   204.00544334
 Q    112 110  21     4.956200838790   125.97033343   275.81648139
 Q    230 112 110     2.936624683778   140.46484054    36.84060041
 Q    231 230 112     1.585343953005    25.17042511   327.61023483
 Q    119  57  56     5.091225225346   124.88089400    34.06044791
 Q    233 119  57     2.740689298169    64.15778146   164.18569870
 Q    233 119  57     1.546576620814    47.90517841   191.44273290
 Q    152  75  74     6.836996769084    87.47157497    62.59439345
 Q    236 152  75     2.865973881127    74.02758143   327.84135448
 Q    237 236 152     1.572679090878    25.80488480   185.01614026
 Q    211 210 209     6.052200136691    90.61068074   227.96034433
 Q    239 211 210     2.799347197379    10.66166402    85.29218265
 Q    239 211 210     1.564825605408    39.76371337    84.99195872
 Q    200 191  42     6.393002442533    64.70217541    90.93845001
 Q    242 200 191     2.856550928637   100.47233984    30.33207456
 Q    243 242 200     1.566764176769    24.44875580   131.24550501
 Q    153 152  75     4.583666982289   130.70562419    26.27529997
 Q    245 153 152     3.043632592233    76.22526823   340.13898224
 Q    245 153 152     1.637532474272    67.98451262   318.86143456
 Q    226 225 224     4.033403411735   107.51176210   255.78002872
 Q    248 226 225     2.966689477680   169.77842067   355.03979580
 Q    249 248 226     1.611483281664    24.64537492   137.47452069
 Q    138 137 108     5.164832756911   135.90233358   319.29888395
 Q    251 138 137     2.771784432895   126.71106225   124.32544661
 Q    252 251 138     1.525653983230    26.76589432   277.34881248
 Q    171 170  56     5.956715333774    89.77386790    12.45881065
 Q    254 171 170     2.981757901808    47.49058885   319.51355250
 Q    255 254 171     1.628018531836    25.44481548   161.66522426
 Q    133 132 131     6.646626467481    89.68886213   160.62841569
 Q    257 133 132     2.861734272473    10.82543045   182.31791487
 Q    257 133 132     1.556588419699    34.67947857   204.24630847
 Q    108 107  19     4.647765963561   135.88932785   157.54223638
 Q    260 108 107     2.753104641664   138.15975033   155.79306546
 Q    260 108 107     1.556932505859   126.65759253   120.13801289
 Q     36  35  19     4.276713692337    92.23389457   241.75901993
 Q    263  36  35     2.839120921123   137.23022756   299.72025690
 Q    264 263  36     1.553143365487    26.17238619   157.86326206
 Q    196 194 120     3.580819108907    87.70912968    78.35650790
 Q    266 196 194     3.095980489928   157.37369577   232.35399141
 Q    266 196 194     1.685567917229   177.86617174   115.92589769
 Q    202 201 200     3.920350615664   101.01275522   243.41696716
 Q    269 202 201     2.873005276750   141.10319197   130.62713028
 Q    269 202 201     1.570406760417   163.34703826   108.25906040
 Q    216 215 118     5.582117936732   145.14682199   338.68902593
 Q    272 216 215     2.854550017138   141.87753595   275.00696336
 Q    273 272 216     1.600030124408    27.10744436   129.78994806
 Q    188 185 113     4.873881764761   147.92213877   176.37007049
 Q    275 188 185     2.750509208948    69.17484681   295.51303708
 Q    275 188 185     1.544150254295    41.60743828   295.24711317
 Q    231 230 112     5.504555226447   103.44122432   295.77450037
 Q    278 231 230     2.662905085604    87.90015367   190.21660772
 Q    279 278 231     1.490489667917    29.97290000   133.29451172
 Q     35  19  17     4.573215331280    81.30647483   173.94956671
 Q    281  35  19     2.869896164660   157.69169633   232.87167527
 Q    281  35  19     1.543224920726   144.79876955   278.83839116
 Q     50  32  13     3.708391939989   105.55828166    80.22912286
 Q    284  50  32     2.863792513484   124.94660324   115.62719440
 Q    284  50  32     1.548883912297   144.90926446    90.29416220
 Q    144 143 126     6.085152895287   160.68553967   255.31825092
 Q    287 144 143     2.772364135682    95.11278139   106.87815583
 Q    288 287 144     1.525068701441    26.44338093    70.70673438
 Q    247 245 153     7.877823798314   103.40210067   283.96534547
 Q    290 247 245     2.875490145989    38.56056984   192.73090203
 Q    290 247 245     1.565852206856    51.37162927   160.70084604
 Q    155 136 134     4.242340472852   140.87402688   105.94737009
 Q    293 155 136     2.936138225882    87.74573734    21.01847994
 Q    293 155 136     1.605377684642    72.08343649     1.06501651
 Q    285 284  50     7.896455308261    97.30238896    56.93724745
 Q    296 285 284     2.816516196070    33.49196659    12.08630342
 Q    297 296 285     1.561169999643    25.62459874   334.30654785
 Q     99  98  43     4.850562940338   113.13422944   163.95554110
 Q    299  99  98     2.971740803268    80.66856192   190.25127969
 Q    300 299  99     1.628786077238    24.87338865   262.55695195
 Q    256 255 254     4.165292489343   138.57252454   197.22300550
 Q    302 256 255     2.959699664592   154.51924235   247.91504696
 Q    302 256 255     1.612037189246   161.25995704   178.57125078
 Q    266 196 194     6.118803659054    85.08853700    88.73278833
 Q    305 266 196     2.853799313636    29.52322026   217.37975926
 Q    306 305 266     1.562656120874    26.10490859   131.44966685
 Q    182 101  30     6.964813770799   118.14344407   299.03517427
 Q    308 182 101     2.889736678573    95.95378662   323.51969602
 Q    308 182 101     1.584893379185    99.63764889   349.99213457
 Q    169 168 167     4.099312127353   128.39651547   223.40021380
 Q    311 169 168     3.073522063919   149.88698988   344.89283419
 Q    312 311 169     1.654994485960    22.19145268   118.22748604
 Q    180 179 123     5.650913120511   106.50973614    74.86349380
 Q    314 180 179     2.905511543934   161.59699819    41.51884008
 Q    315 314 180     1.596678804403    24.68337656   355.67649944
 Q    141 140 109     5.084662759938   106.71426646    67.94119607
 Q    317 141 140     2.766238923996    59.93876260    78.13724138
 Q    318 317 141     1.511544672913    26.22029835    43.59243659
 Q    159 158  89     8.604377763843   161.93681306    17.49622590
 Q    320 159 158     3.033643231144    60.20559280   343.22249929
 Q    321 320 159     1.618338335832    23.07455562   347.05238522
 Q     49  47   6     4.161303956522   157.66291316   202.12934740
 Q    323  49  47     2.875428050429   104.60519171   174.34342906
 Q    324 323  49     1.562656120874    24.33057355    59.86992625
 Q    315 314 180     7.109942331871   121.93350797   312.50207301
 Q    326 315 314     2.784702380175    35.00052079   271.09754134
 Q    326 315 314     1.551878262755    33.10533731   222.68220660
 Q    242 200 191     5.035934007209    55.99289189   237.61639569
 Q    329 242 200     2.830176405055    60.59275532   266.75543855
 Q    330 329 242     1.566878135686    26.15960419   326.06823829
 Q    227 213 212     5.122865962051   121.91110647   313.06888570
 Q    332 227 213     2.943972557310    98.86589153   289.34624762
 Q    333 332 227     1.600141714192    24.39254842   110.41346526
 Q    174 173  84     5.806381510746   119.94567265   231.98082947
 Q    335 174 173     2.950273460673   143.12008263   150.25917267
 Q    335 174 173     1.568017269342   122.01217660   131.12605146
 Q     81  80  23     5.208689957195   168.78665612   329.93861206
 Q    338  81  80     3.004486271595    65.25990276   329.74180547
 Q    339 338  81     1.635350260516    24.22798851   262.87450882
 Q    291 290 247     7.508802478953    80.94472346   106.57859152
 Q    341 291 290     2.943911906241    84.84670063   166.71427983
 Q    342 341 291     1.584893379185    24.58581856    84.89428120
 Q    333 332 227     4.998352416108   118.77262745   236.73161957
 Q    344 333 332     3.096441836351    68.91470067   159.36143157
 Q    345 344 333     1.672060608905    22.48643073   306.27554559
 Q    283 281  35     3.964913836653   100.38619313     2.57875725
 Q    347 283 281     2.865537740443   136.22513437   168.11154250
 Q    347 283 281     1.580832435739   162.02366568   185.42972910
 Q    178 176  66     4.497468797774   104.40683322   271.01561944
 Q    350 178 176     2.911037085935   141.48465667   207.57057998
 Q    351 350 178     1.585681799350    23.65481379    99.37483854
 Q    227 213 212     4.208662354972   104.52924915    35.34887071
 Q    353 227 213     2.883860772525    86.54879881   143.83230066
 Q    354 353 227     1.565852206856    24.16664428    42.70761119
 Q    163 162 161     3.776474776332   110.74784074   242.44470796
 Q    356 163 162     2.935530040150   151.85457306   351.76018630
 Q    357 356 163     1.625823548322    25.56827185   178.95485355
 Q    126 125 106     6.291709711451   102.61203617   130.62373661
 Q    359 126 125     2.919611587822    68.42648659   166.63909466
 Q    360 359 126     1.582187241675    23.14968828   307.22034510
 Q    293 155 136     3.562973263325    86.06730390   191.93502021
 Q    362 293 155     2.907845831266    90.96377739   295.82553398
 Q    363 362 293     1.588831567662    24.71965550   296.59007126
 Q    200 191  42     4.540890398941    72.50721694   223.55691531
 Q    365 200 191     2.968614805685    87.14984223   293.04508972
 Q    366 365 200     1.604487662295    24.86122875   350.06379108
 Q     39  38  33     6.116322765088   105.49875348   153.74871612
 Q    368  39  38     2.984391541065   114.40635454   244.25943573
 Q    368  39  38     1.610818341144    91.31677296   241.20105682
 Q    359 126 125     3.741753184661   120.57754490   331.25447940
 Q    371 359 126     2.866659110995    97.93776214   191.65924067
 Q    372 371 359     1.582525761932    26.59030531    55.57863242
 Q    313 312 311     4.284180442890    87.91315406    76.27037437
 Q    374 313 312     2.915327489274   131.57196511   238.56232554
 Q    374 313 312     1.585569191900   122.59830115   268.51655616
 Q    334 333 332     3.888108650362    86.61396275   174.64425397
 Q    377 334 333     2.990189325032   163.34620763   200.12361303
 Q    377 334 333     1.586244716688   169.09737613    98.79647043
 Q    133 132 131     4.185903349110   107.17460979   225.42913969
 Q    380 133 132     2.950273460673   140.77286614   206.12701737
 Q    380 133 132     1.558078910922   162.74066950   182.66757651
 Q    146  36  35     5.897489823298   106.26423200   147.95517441
 Q    383 146  36     3.019425208663    44.44762009     7.22140476
 Q    383 146  36     1.628347524167    44.43138686    38.85926827
 Q     89  37  35     4.060229528655    97.31037375   300.25360491
 Q    386  89  37     2.871202401806   135.74075468   206.26241214
 Q    386  89  37     1.538241716067   158.31714606   184.12979532
 Q    323  49  47     3.887236017248    95.74205232    56.14444567
 Q    389 323  49     2.884913129640    68.66925914   252.62674273
 Q    389 323  49     1.569041782531    67.45307816   277.80118095
 Q    172 171 170     4.439609824641   105.16505037   200.82381778
 Q    392 172 171     3.077876031269   129.70340203   336.59600452
 Q    393 392 172     1.653807297484    22.92708198   185.61052896
 Q    150 149  86     5.289275596507   112.76966418   235.61824306
 Q    395 150 149     2.826451697986    98.99312439     8.98222481
 Q    396 395 150     1.528109718821    25.93211939   132.95560402
 Q    342 341 291     4.590362221017   149.15048810   251.16915228
 Q    398 342 341     2.966448723816    78.79920999     6.30462650
 Q    399 398 342     1.577213930426    23.13656060   326.50149890
 Q    359 126 125     4.086617419089    64.43030418    17.08669819
 Q    401 359 126     2.813725430339   115.81939799   262.79178291
 Q    401 359 126     1.535453360210   101.25670750   239.08223992
 Q    297 296 285     4.276379678459   116.90052520    85.31934302
 Q    404 297 296     2.769142028952    81.27013603    74.96738950
 Q    404 297 296     1.550727273749    66.86891684    98.91748578
 Q    281  35  19     5.723749308221    99.00739132    73.03382550
 Q    407 281  35     2.672075426243    71.78563026    99.75146045
 Q    408 407 281     1.508233508645    29.70935264   116.81629267
 Q     80  23   5     6.745475308847   122.66537902   273.09501306
 Q    410  80  23     2.795645284237    13.17821679   144.06312204
 Q    410  80  23     1.528810633032    39.36582897   154.55530949
 Q    249 248 250     3.988128105441    99.87138723    37.97433372
 Q    413 249 248     2.866534535930   117.52415082   170.61315469
 Q    414 413 249     1.534871815153    27.44453568   231.56783708
 Q    268 266 267     4.862034354244   126.27461029   120.07869060
 Q    416 268 266     2.748950773084   122.46803098   331.35365317
 Q    416 268 266     1.524131783091   144.15503409   311.63048340
 Q    352 351 350     4.368415777535   129.94075099   215.80982298
 Q    419 352 351     2.816642983358   150.38368863    94.78895365
 Q    420 419 352     1.565966232140    28.05573359   238.79952513
 Q    203 165 164     4.847654012590    97.97608601   249.72105520
 Q    422 203 165     3.040404331625   109.30544991   255.21488306
 Q    422 203 165     1.615135561222    87.30475267   252.76114302
 Q    157 156 155     4.042821633877    95.68826444   106.05665142
 Q    425 157 156     2.878655243421   117.84121788   147.86691080
 Q    426 425 157     1.573360150061    26.72591804   149.13253646
 Q    261 260 108     5.185051765193   121.79569334    15.03143006
 Q    428 261 260     2.693572437962    50.36849572    24.70482759
 Q    429 428 261     1.520848023510    27.70764733    60.93953535
 Q    169 168 167     4.062735395650    90.21523872   143.74775320
 Q    431 169 168     2.812963831887   153.42304208   135.63891772
 Q    431 169 168     1.533591639780   178.44896385   137.95314996
 Q    254 171 170     4.407277288719    61.73440732   157.96570358
 Q    434 254 171     2.767271488020    79.33586346   233.68574868
 Q    435 434 254     1.497183159600    27.03658052   305.76000945
 Q    393 392 172     4.438805387187   153.14580871    77.45821121
 Q    437 393 392     2.910975748645    57.37264772   180.40714945
 Q    438 437 393     1.551187771836    25.91609109    58.49825501
 Q    310 308 182     3.980375153589    99.84990603    50.29546009
 Q    440 310 308     3.057679661634   133.69468776   305.44118564
 Q    440 310 308     1.659304374732   152.20498587   329.30693966
 Q    256 255 254     4.230075022992   110.34277004   120.92619473
 Q    443 256 255     2.977263374062   155.14382164    74.20183181
 Q    444 443 256     1.612923045716    24.65844422   117.09459241
 Q    198 197 183     3.680942039269    96.29077630    56.31447963
 Q    446 198 197     3.050020321816    97.41808315   105.67282702
 Q    447 446 198     1.623625597407    22.42088305   150.98664713
 Q    184 183 182     4.094430850682    89.53445398   265.47018843
 Q    449 184 183     2.928343909321   146.23552979    99.88582491
 Q    449 184 183     1.616461616915   149.15974797    50.10466748
 Q    267 266 196     4.093427725249   149.48434136    64.74339268
 Q    452 267 266     3.078630092781    84.15958782   203.32250908
 Q    453 452 267     1.635459440358    21.77876662   320.03723800
 Q    226 225 224     3.987053452080    97.07318871   119.69235523
 Q    455 226 225     3.104561814564   146.37974336   329.95249901
 Q    455 226 225     1.672060608905   150.71813320   286.58839913
 Q    332 227 213     4.406304862807    66.24094156    30.58516614
 Q    458 332 227     3.021789676690   125.99825106    77.60896465
 Q    458 332 227     1.605711315836   145.91994684    91.03122842
 Q     81  80  23     4.205776453535    82.50157069    99.40314695
 Q    461  81  80     2.697480632226   139.99818380   216.60694017
 Q    461  81  80     1.485449756051   137.63861666   176.49471167
 Q     67  65  14     5.155490146980   170.91984357   101.69334984
 Q    464  67  65     2.768174665590    52.94928048   124.01409049
 Q    465 464  67     1.538705950789    27.63358401   329.34267129
 Q    381 380 133     4.493735370185   175.17660591   212.71631896
 Q    467 381 382     2.567455671932    63.47987778   128.01987183
 Q    468 467 381     1.453124444926    30.13911278    70.18376341
 Q     83  79  77     3.302644472559   110.27955114   151.38492753
 Q    470  83  79     2.896648752944   148.69062374   321.25579867
 Q    471 470  83     1.595112445448    25.68704798   131.41837665
 Q    263  36  35     4.732170065812    69.04723713   151.61681494
 Q    473 263  36     2.989412954949    87.74021175   271.58456540
 Q    474 473 263     1.610707491036    22.77811541   217.07503239
 Q    429 428 261     4.005729114773    97.13911579   143.23591937
 Q    476 429 428     2.722517626382   146.44557307   172.86150049
 Q    477 476 429     1.513905356333    26.19923956    74.77902236
 Q    197 183 182     4.697670648621   135.46102634   302.26109907
 Q    479 197 183     2.960242568264   147.34728097   307.22930946
 Q    479 197 183     1.591638593574   158.48642951   261.03917927
 Q    479 197 183     4.769191065642    66.37710860   144.96069941
 Q    482 479 197     2.950999622261    91.90047308    47.59674468
 Q    483 482 479     1.605043984098    25.20182076   322.11487384
 Q    317 141 140     5.191762472661   139.93462088    20.58854573
 Q    485 317 141     2.892083698298    56.49169174   298.64681767
 Q    485 317 141     1.569838163866    32.06137903   294.02813249
 Q    418 416 268     4.375399594842   102.02952146   299.44086991
 Q    488 418 416     3.044805656561   137.79654306    67.14417934
 Q    489 488 418     1.609043823017    23.44083130   291.00438292
 Q    348 347 283     4.391042075090   131.32976688    50.22276975
 Q    491 348 347     2.912754005627    87.32906938   280.27655082
 Q    492 491 348     1.602149001263    25.09967863     9.57678747
 Q    387 386  89     3.869880451451   138.54051979    13.61466932
 Q    494 387 386     2.882126640815    66.50821299   193.06744887
 Q    494 387 386     1.575288218729    58.19083949   165.46135089
 Q    435 434 254     4.931750770600   117.27949993   266.92656138
 Q    497 435 434     2.690388701882   103.19303244   164.99270977
 Q    497 435 434     1.507049186901   130.18633765   176.94210244
 Q    462 461  81     3.996670254632   135.19533127   167.93476558
 Q    500 462 461     2.925659817181    96.62036602   233.99326748
 Q    500 462 461     1.572111316178    76.97648616   222.77398101
 Q    278 231 230     4.007333474325    61.44748594   344.18006396
 Q    503 278 231     3.021730587539    70.70962075   210.60894040
 Q    503 278 231     1.617786585676    72.64255990   185.33542447
 Q    490 489 488     4.067171824520    85.30811780    98.66155920
 Q    506 490 489     2.641834431750   105.60120393    14.46882694
 Q    507 506 490     1.483765981193    28.81070469   189.54628674
 Q    237 236 152     6.258018617230    97.95066155   297.63663300
 Q    509 237 236     2.833455138344    46.96218722   204.95916563
 Q    509 237 236     1.540561490746    67.19038111   224.93841195
 Q    214 212 104     3.553991617063   108.28523130   153.15704431
 Q    512 214 212     3.121482095712   152.14064615    19.41849553
 Q    513 512 214     1.662744242378    22.77418916   233.21709422
 Q     47   6   4     3.735066530446   108.66968886   215.18951958
 Q    515  47   6     3.094884516549   145.09857684    42.87301632
 Q    515  47   6     1.636769030404   162.43287992    16.76751762
 Q     77  27  26     4.536484287282    94.07325856    45.31404175
 Q    518  77  27     3.071546232253   143.31063854    33.59917734
 Q    519 518  77     1.608377873968    22.27095476   155.67754050
 Q    464  67  65     4.008447235102   149.15280073   108.73712882
 Q    521 464  67     2.848413482046    79.56303617   190.99870795
 Q    522 521 464     1.569838163866    26.47967928   305.56568568
 Q    253 252 251     3.364402516142   106.50278726   150.37831239
 Q    524 253 252     2.684941086012   122.39179183   337.78386583
 Q    525 524 253     1.472046927850    30.76701369   189.18264342
 Q    497 435 434     4.702115585754    73.84596378    26.58422166
 Q    527 497 435     2.917837510151   102.86289351   167.71463820
 Q    527 497 435     1.602706134848    78.79440133   159.23733232
 Q    217 216 215     3.982482940096    86.93739186   141.98185835
 Q    530 217 216     2.909257779501   131.66232747   146.19780275
 Q    531 530 217     1.574834767879    25.29150201   186.30473409
 Q    298 297 296     3.871356624760    81.15617424   253.53391137
 Q    533 298 297     2.904036290453   163.03274487   212.16783661
 Q    534 533 298     1.596007695944    25.03044155   187.55007183
 Q    474 473 263     4.226992539224   175.03006926   138.58508377
 Q    536 474 475     2.734427838951    91.57036431   194.68948768
 Q    536 474 475     1.519673532623    66.33567147   184.93783071
 Q    528 527 497     4.340203583124   154.33822624    11.89507861
 Q    539 528 527     3.042459075613    83.83824988   249.37578377
 Q    540 539 528     1.635022677247    24.20826252   320.32373980
 Q    175 173  84     3.715511073934    96.19620012   256.89290750
 Q    542 175 173     2.836604192571   133.40987781    25.10284515
 Q    542 175 173     1.541488423135   153.38560325    51.51161604
 Q    187 185 113     4.029372952651   111.26984702   303.20108598
 Q    545 187 185     3.134041145358   151.04734637    54.88684376
 Q    546 545 187     1.665641105006    20.39102068   113.39497192
 Q    331 330 329     4.024406846370   103.44942424   243.13295643
 Q    548 331 330     2.760682275603   148.60982007    99.63480991
 Q    548 331 330     1.495870730392   172.23198498   151.38790168
 Q    339 338  81     4.022143462673   100.01848236   231.10347503
 Q    551 339 338     2.806036513040   107.74966270   140.32480648
 Q    552 551 339     1.545537215881    25.41582806   181.04905187
 Q    363 362 293     4.126791528922   136.42274656   176.07545440
 Q    554 363 362     2.948275594090    80.16276227   147.22885822
 Q    555 554 363     1.597014252875    23.37336187    56.51253003
 Q    278 231 230     3.793316326359   119.85786931   119.18104540
 Q    557 278 231     2.867530984917   121.66717547   339.07903035
 Q    557 278 231     1.572111316178   123.43791040   310.28111606
 Q    471 470  83     3.984141476924   155.07868620     2.95591174
 Q    560 471 470     2.915204993949    69.95672322   277.73750000
 Q    561 560 471     1.560826847644    24.79564710   302.05289126
 Q    128  99  98     4.034509975691    97.18355234    10.22984460
 Q    563 128  99     2.924438960920    79.80673119   330.33078767
 Q    564 563 128     1.582412929892    24.37176752   163.61763675
 Q    560 471 470     5.363960252173   130.34940175   141.56637771
 Q    566 560 471     3.024683631055    59.40744923   270.54522461
 Q    566 560 471     1.642431854346    58.88115830   242.77492270
 Q    313 312 311     4.202718633231   122.41230561   192.99951885
 Q    569 313 312     2.816199202879   114.10677016   159.18098549
 Q    569 313 312     1.542646305386   140.54501735   151.26635167
 Q    262 260 108     4.150778183602   110.85997021   344.47078537
 Q    572 262 260     2.859736987678   172.03384660   109.05537993
 Q    572 262 260     1.531611082272   149.58807956   150.35869866
 Q    303 302 256     4.197829994676    97.06631796   302.02523166
 Q    575 303 302     3.022026021744   147.73829402    32.74513421
 Q    576 575 303     1.617786585676    21.90686465   168.56044924
 Q     87  86  88     4.547334502643    94.03391760   165.90430508
 Q    578  87  86     2.958432501913   148.35818136   129.68783757
 Q    579 578  87     1.600587995533    23.59966131   310.64805442
 Q    423 422 203     3.888338258106    99.08620305   341.99241687
 Q    581 423 422     2.955050744937   113.38524169   147.23098421
 Q    582 581 423     1.625384195916    25.60664509   163.38881771
 Q    338  81  80     3.869742031332    70.57017245   191.08785115
 Q    584 338  81     2.896895307718   159.14907977   127.47499781
 Q    585 584 338     1.530794813793    25.24495961   269.35471784
 Q    124 122  73     3.902776313419   131.98121295   154.80282786
 Q    587 124 122     3.068172759262   156.53175349   199.10072308
 Q    588 587 124     1.589281024975    22.32739459   188.05749295
 Q    231 230 112     5.082063508293   173.17931744    68.19844078
 Q    590 231 232     2.872010727079   102.82417689   358.72078950
 Q    590 231 232     1.579928586360   103.37722494   332.04547880
 Q    586 585 584     3.844420130677   126.20421456   155.36168842
 Q    593 586 585     2.929319333060   122.27835218   347.69782410
 Q    594 593 586     1.571997736629    23.29274002   192.99103321
 Q    543 542 175     4.681755975242   107.44051868   162.89765557
 Q    596 543 542     2.976423643860    96.22021308   135.33634271
 Q    596 543 542     1.603597145972   118.95194585   138.48262359
 Q    395 150 149     3.607447098334   122.58421590   220.21973618
 Q    599 395 150     2.802661996879    80.51816609   327.08326533
 Q    600 599 395     1.535802181545    27.92385006    80.03390458
 Q    266 196 194     4.105101104738    75.07751973   183.65623796
 Q    602 266 196     2.834589200882    98.33228738   180.19718315
 Q    603 602 266     1.569383138302    26.21407084   183.81713455
 Q    129 128  99     4.171246734892   166.16324318   336.96574811
 Q    605 129 130     3.079789826904    76.72097793   358.94709345
 Q    605 129 130     1.659627165198    91.49274102    15.36842207
 Q     56  23   5     4.147636767604   133.32364177   345.05602783
 Q    608  56  23     2.889798466671   161.94468946    22.35035495
 Q    609 608  56     1.565167880708    24.22956826   100.03842938
 Q    518  77  27     4.284763885915   109.26953014   176.98322148
 Q    611 518  77     2.867966822482   136.78568741    33.15783304
 Q    612 611 518     1.584893379185    25.53694571   134.82692886
 Q    211 210 209     3.739270966063   100.31464600   130.03812005
 Q    614 211 210     3.170293685436   142.78063180   201.53891787
 Q    614 211 210     1.656719786910   164.14999153   206.11588656
 Q     36  35  19     4.121899476000   159.68200706   143.94231338
 Q    617  36  35     2.719433437522    94.83559672    77.46917882
 Q    617  36  35     1.531727656545    71.01381572    93.12331937
 Q    237 236 152     4.210571055099   163.32446541   168.43835487
 Q    620 237 236     2.749730101423    79.57970438   204.31577174
 Q    620 237 236     1.516144601010    71.63957645   176.77987106
 Q    124 122  73     4.294961309156    98.90942209    83.42095218
 Q    623 124 122     2.919550430676   109.18315659   307.09440989
 Q    624 623 124     1.600811089546    26.30800489   179.95711217

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

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

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

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

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

-------------------------------------
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 final060.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   3012
Number of shells                            ...   1204
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            ...   2676
   # of shells in Aux-J                     ...    940
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.5 sec) Dimension = 1204
Calculating pre-screening integrals (ORCA)  ... done (  0.7 sec) Dimension = 976
Organizing shell pair data                  ... done (  3.2 sec)
Shell pair information
Total number of shell pairs                 ...    725410
Shell pairs after pre-screening             ...    289091
Total number of primitive shell pairs       ...   1020642
Primitive shell pairs kept                  ...    342980
          la=0 lb=0:  76206 shell pairs
          la=1 lb=0:  83291 shell pairs
          la=1 lb=1:  22683 shell pairs
          la=2 lb=0:  43121 shell pairs
          la=2 lb=1:  24500 shell pairs
          la=2 lb=2:   6418 shell pairs
          la=3 lb=0:  16900 shell pairs
          la=3 lb=1:   9860 shell pairs
          la=3 lb=2:   5066 shell pairs
          la=3 lb=3:   1046 shell pairs

Calculating one electron integrals          ... done (  1.6 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   6189.209974999281 Eh

SHARK setup successfully completed in   9.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 406.0 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2676
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final060.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  370
 Basis Dimension        Dim             .... 2784
 Nuclear Repulsion      ENuc            ....   6189.2099749993 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.175e-06
Time for diagonalization                   ...    1.220 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.461 sec
Total time needed                          ...    2.731 sec

Time for model grid setup =    2.202 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   3.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    369.951778080
     EX              =   -321.150389902
     EC              =    -12.658827127
     EX+EC           =   -333.809217029
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.4 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.8 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                  ...   475317
Total number of batches                      ...     7608
Average number of points per batch           ...       62
Average number of grid points per atom       ...      761
Time for grid setup =    7.554 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                  ...    60365
Total number of batches                      ...     1171
Average number of points per batch           ...       51
Average number of grid points per atom       ...       97
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                  ...   131295
Total number of batches                      ...     2229
Average number of points per batch           ...       58
Average number of grid points per atom       ...      210
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                  ...   280362
Total number of batches                      ...     4562
Average number of points per batch           ...       61
Average number of grid points per atom       ...      449
UseSFitting                                  ... on

Time for X-Grid setup             =   14.914 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.215 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2917.7003570996   0.000000000000 2.60385313  0.00223606  0.3941833 0.7000
  1  -2919.3481553851  -1.647798285428 1.97577395  0.00168733  0.1532226 0.7000
                               ***Turning on DIIS***
  2  -2919.8737967161  -0.525641331044 0.62448361  0.00091385  0.0335878 0.0000
  3  -2920.8197350331  -0.945938316945 2.02590491  0.00163704  0.0918061 0.0000
  4  -2920.9985435773  -0.178808544196 0.48334535  0.00039563  0.0165690 0.0000
  5  -2921.0044708815  -0.005927304249 0.17718842  0.00011155  0.0059217 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  -2921.00486319  -0.0003923089  0.000156  0.000156  0.008240  0.000015
               *** Restarting incremental Fock matrix formation ***
  7  -2921.00494675  -0.0000835573  0.000106  0.000379  0.022450  0.000058
  8  -2921.00494842  -0.0000016740  0.000104  0.000074  0.012408  0.000014
  9  -2921.00495597  -0.0000075491  0.000016  0.000050  0.031081  0.000028
 10  -2921.00495610  -0.0000001306  0.000020  0.000016  0.010774  0.000010
 11  -2921.00495630  -0.0000001975  0.000003  0.000011  0.015915  0.000010
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -65.282434825 Eh
New exchange energy                            =    -65.282399310 Eh
Exchange energy change after final integration =      0.000035516 Eh
Total energy after final integration           =  -2921.004920778 Eh
Final COS-X integration done in                =   106.721 sec

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

Total Energy       :        -2921.00492078 Eh          -79484.58481 eV

Components:
Nuclear Repulsion  :         6189.20997500 Eh          168416.96557 eV
Electronic Energy  :        -9110.21489578 Eh         -247901.55039 eV
One Electron Energy:       -16472.58551052 Eh         -448241.83992 eV
Two Electron Energy:         7362.37061474 Eh          200340.28953 eV
Max COSX asymmetry :            0.00001414 Eh               0.00038 eV

Virial components:
Potential Energy   :        -5660.97384739 Eh         -154042.92978 eV
Kinetic Energy     :         2739.96892661 Eh           74558.34497 eV
Virial Ratio       :            2.06607228


DFT components:
N(Alpha)           :      185.000286707797 electrons
N(Beta)            :      185.000286707797 electrons
N(Total)           :      370.000573415595 electrons
E(X)               :     -260.019286531238 Eh       
E(C)               :      -15.010986392345 Eh       
E(XC)              :     -275.030272923583 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    5.0295e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    7.9936e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0226e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6446e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.7713e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final060.orca.gbw) ****
             **** DENSITY final060.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final060.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final060.orca.gbw) ****
             **** DENSITY final060.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.174257      -521.7581 
   1   2.0000     -19.162179      -521.4294 
   2   2.0000     -19.159179      -521.3478 
   3   2.0000     -19.158388      -521.3262 
   4   2.0000     -19.156432      -521.2730 
   5   2.0000     -19.155543      -521.2488 
   6   2.0000     -19.151313      -521.1337 
   7   2.0000     -19.149488      -521.0841 
   8   2.0000     -19.148705      -521.0628 
   9   2.0000     -19.145955      -520.9879 
  10   2.0000     -19.145228      -520.9681 
  11   2.0000     -19.143612      -520.9242 
  12   2.0000     -19.143115      -520.9106 
  13   2.0000     -19.142870      -520.9040 
  14   2.0000     -19.141490      -520.8664 
  15   2.0000     -19.141453      -520.8654 
  16   2.0000     -19.141383      -520.8635 
  17   2.0000     -19.139086      -520.8010 
  18   2.0000     -19.138802      -520.7933 
  19   2.0000     -19.137070      -520.7462 
  20   2.0000     -19.137056      -520.7458 
  21   2.0000     -19.134689      -520.6814 
  22   2.0000     -19.133372      -520.6455 
  23   2.0000     -19.133255      -520.6423 
  24   2.0000     -19.131855      -520.6043 
  25   2.0000     -19.131354      -520.5906 
  26   2.0000     -19.126658      -520.4628 
  27   2.0000     -19.126413      -520.4562 
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 1789   0.0000       3.987690       108.5106 
 1790   0.0000       3.989366       108.5562 
 1791   0.0000       3.990619       108.5903 
 1792   0.0000       3.992989       108.6548 
 1793   0.0000       3.995138       108.7132 
 1794   0.0000       3.996561       108.7519 
 1795   0.0000       4.000884       108.8696 
 1796   0.0000       4.002418       108.9113 
 1797   0.0000       4.003125       108.9306 
 1798   0.0000       4.006687       109.0275 
 1799   0.0000       4.007082       109.0382 
 1800   0.0000       4.010108       109.1206 
 1801   0.0000       4.012524       109.1863 
 1802   0.0000       4.013886       109.2234 
 1803   0.0000       4.014752       109.2470 
 1804   0.0000       4.017590       109.3242 
 1805   0.0000       4.019255       109.3695 
 1806   0.0000       4.022528       109.4585 
 1807   0.0000       4.023527       109.4857 
 1808   0.0000       4.026206       109.5586 
 1809   0.0000       4.028159       109.6118 
 1810   0.0000       4.030741       109.6821 
 1811   0.0000       4.032663       109.7343 
 1812   0.0000       4.033716       109.7630 
 1813   0.0000       4.034018       109.7712 
 1814   0.0000       4.037209       109.8580 
 1815   0.0000       4.039919       109.9318 
 1816   0.0000       4.040252       109.9408 
 1817   0.0000       4.041972       109.9876 
 1818   0.0000       4.043574       110.0312 
 1819   0.0000       4.047087       110.1268 
 1820   0.0000       4.048043       110.1529 
 1821   0.0000       4.050044       110.2073 
 1822   0.0000       4.053547       110.3026 
 1823   0.0000       4.056039       110.3704 
 1824   0.0000       4.056958       110.3954 
 1825   0.0000       4.059166       110.4555 
 1826   0.0000       4.062415       110.5439 
 1827   0.0000       4.064242       110.5937 
 1828   0.0000       4.066211       110.6472 
 1829   0.0000       4.068097       110.6985 
 1830   0.0000       4.069422       110.7346 
 1831   0.0000       4.072148       110.8088 
 1832   0.0000       4.074012       110.8595 
 1833   0.0000       4.075169       110.8910 
 1834   0.0000       4.078272       110.9754 
 1835   0.0000       4.081257       111.0567 
 1836   0.0000       4.084707       111.1505 
 1837   0.0000       4.086461       111.1983 
 1838   0.0000       4.088789       111.2616 
 1839   0.0000       4.090100       111.2973 
 1840   0.0000       4.091889       111.3460 
 1841   0.0000       4.092998       111.3761 
 1842   0.0000       4.095236       111.4370 
 1843   0.0000       4.096495       111.4713 
 1844   0.0000       4.098906       111.5369 
 1845   0.0000       4.099693       111.5583 
 1846   0.0000       4.101337       111.6031 
 1847   0.0000       4.105727       111.7225 
 1848   0.0000       4.107339       111.7664 
 1849   0.0000       4.107952       111.7831 
 1850   0.0000       4.109238       111.8181 
 1851   0.0000       4.111580       111.8818 
 1852   0.0000       4.111971       111.8924 
 1853   0.0000       4.116934       112.0275 
 1854   0.0000       4.117654       112.0471 
 1855   0.0000       4.118823       112.0789 
 1856   0.0000       4.120293       112.1189 
 1857   0.0000       4.123509       112.2064 
 1858   0.0000       4.124740       112.2399 
 1859   0.0000       4.126639       112.2916 
 1860   0.0000       4.130090       112.3855 
 1861   0.0000       4.131953       112.4362 
 1862   0.0000       4.133705       112.4838 
 1863   0.0000       4.136419       112.5577 
 1864   0.0000       4.139908       112.6526 
 1865   0.0000       4.140537       112.6697 
 1866   0.0000       4.141607       112.6988 
 1867   0.0000       4.145365       112.8011 
 1868   0.0000       4.146121       112.8217 
 1869   0.0000       4.149162       112.9044 
 1870   0.0000       4.151647       112.9721 
 1871   0.0000       4.157406       113.1288 
 1872   0.0000       4.159297       113.1802 
 1873   0.0000       4.159584       113.1880 
 1874   0.0000       4.160264       113.2065 
 1875   0.0000       4.163285       113.2888 
 1876   0.0000       4.165285       113.3432 
 1877   0.0000       4.165513       113.3494 
 1878   0.0000       4.169312       113.4528 
 1879   0.0000       4.170640       113.4889 
 1880   0.0000       4.177513       113.6759 
 1881   0.0000       4.179862       113.7398 
 1882   0.0000       4.183686       113.8439 
 1883   0.0000       4.185226       113.8858 
 1884   0.0000       4.187703       113.9532 
 1885   0.0000       4.191404       114.0539 
 1886   0.0000       4.192745       114.0904 
 1887   0.0000       4.193265       114.1045 
 1888   0.0000       4.196311       114.1874 
 1889   0.0000       4.197452       114.2185 
 1890   0.0000       4.203258       114.3765 
 1891   0.0000       4.205902       114.4484 
 1892   0.0000       4.208389       114.5161 
 1893   0.0000       4.208741       114.5257 
 1894   0.0000       4.210989       114.5868 
 1895   0.0000       4.211998       114.6143 
 1896   0.0000       4.215567       114.7114 
 1897   0.0000       4.217638       114.7678 
 1898   0.0000       4.220521       114.8462 
 1899   0.0000       4.222492       114.8998 
 1900   0.0000       4.224362       114.9507 
 1901   0.0000       4.226781       115.0166 
 1902   0.0000       4.231144       115.1353 
 1903   0.0000       4.233349       115.1953 
 1904   0.0000       4.235056       115.2417 
 1905   0.0000       4.235350       115.2497 
 1906   0.0000       4.239969       115.3754 
 1907   0.0000       4.244475       115.4980 
 1908   0.0000       4.247225       115.5729 
 1909   0.0000       4.253108       115.7330 
 1910   0.0000       4.254551       115.7722 
 1911   0.0000       4.255854       115.8077 
 1912   0.0000       4.257681       115.8574 
 1913   0.0000       4.261369       115.9577 
 1914   0.0000       4.264544       116.0441 
 1915   0.0000       4.270454       116.2050 
 1916   0.0000       4.272268       116.2543 
 1917   0.0000       4.277294       116.3911 
 1918   0.0000       4.277568       116.3986 
 1919   0.0000       4.278669       116.4285 
 1920   0.0000       4.282265       116.5264 
 1921   0.0000       4.285319       116.6095 
 1922   0.0000       4.287112       116.6582 
 1923   0.0000       4.288652       116.7001 
 1924   0.0000       4.289421       116.7211 
 1925   0.0000       4.291178       116.7689 
 1926   0.0000       4.294802       116.8675 
 1927   0.0000       4.296255       116.9070 
 1928   0.0000       4.300088       117.0113 
 1929   0.0000       4.304615       117.1345 
 1930   0.0000       4.307997       117.2265 
 1931   0.0000       4.310361       117.2909 
 1932   0.0000       4.313420       117.3741 
 1933   0.0000       4.315417       117.4285 
 1934   0.0000       4.317871       117.4952 
 1935   0.0000       4.322154       117.6118 
 1936   0.0000       4.328259       117.7779 
 1937   0.0000       4.329220       117.8041 
 1938   0.0000       4.332695       117.8986 
 1939   0.0000       4.333074       117.9089 
 1940   0.0000       4.336869       118.0122 
 1941   0.0000       4.338290       118.0509 
 1942   0.0000       4.341227       118.1308 
 1943   0.0000       4.343290       118.1869 
 1944   0.0000       4.346944       118.2863 
 1945   0.0000       4.351934       118.4222 
 1946   0.0000       4.356888       118.5570 
 1947   0.0000       4.358102       118.5900 
 1948   0.0000       4.360707       118.6609 
 1949   0.0000       4.365940       118.8033 
 1950   0.0000       4.367226       118.8383 
 1951   0.0000       4.373853       119.0186 
 1952   0.0000       4.379527       119.1730 
 1953   0.0000       4.380006       119.1860 
 1954   0.0000       4.381328       119.2220 
 1955   0.0000       4.383820       119.2898 
 1956   0.0000       4.389324       119.4396 
 1957   0.0000       4.396491       119.6346 
 1958   0.0000       4.400519       119.7442 
 1959   0.0000       4.402270       119.7919 
 1960   0.0000       4.405670       119.8844 
 1961   0.0000       4.411695       120.0483 
 1962   0.0000       4.417224       120.1988 
 1963   0.0000       4.420140       120.2781 
 1964   0.0000       4.424505       120.3969 
 1965   0.0000       4.426812       120.4597 
 1966   0.0000       4.429369       120.5293 
 1967   0.0000       4.431089       120.5761 
 1968   0.0000       4.436386       120.7202 
 1969   0.0000       4.441207       120.8514 
 1970   0.0000       4.443767       120.9210 
 1971   0.0000       4.446680       121.0003 
 1972   0.0000       4.458050       121.3097 
 1973   0.0000       4.459030       121.3364 
 1974   0.0000       4.465622       121.5157 
 1975   0.0000       4.470472       121.6477 
 1976   0.0000       4.473631       121.7337 
 1977   0.0000       4.476801       121.8199 
 1978   0.0000       4.478706       121.8718 
 1979   0.0000       4.485970       122.0695 
 1980   0.0000       4.493290       122.2686 
 1981   0.0000       4.495057       122.3167 
 1982   0.0000       4.500373       122.4614 
 1983   0.0000       4.503491       122.5462 
 1984   0.0000       4.506586       122.6304 
 1985   0.0000       4.514204       122.8377 
 1986   0.0000       4.516311       122.8951 
 1987   0.0000       4.523526       123.0914 
 1988   0.0000       4.525090       123.1340 
 1989   0.0000       4.532704       123.3412 
 1990   0.0000       4.537228       123.4642 
 1991   0.0000       4.540392       123.5504 
 1992   0.0000       4.546302       123.7112 
 1993   0.0000       4.550559       123.8270 
 1994   0.0000       4.554784       123.9420 
 1995   0.0000       4.556784       123.9964 
 1996   0.0000       4.561346       124.1205 
 1997   0.0000       4.564857       124.2161 
 1998   0.0000       4.575225       124.4982 
 1999   0.0000       4.578102       124.5765 
 2000   0.0000       4.583205       124.7154 
 2001   0.0000       4.587509       124.8325 
 2002   0.0000       4.591098       124.9301 
 2003   0.0000       4.595812       125.0584 
 2004   0.0000       4.598169       125.1225 
 2005   0.0000       4.604431       125.2929 
 2006   0.0000       4.609201       125.4227 
 2007   0.0000       4.617207       125.6406 
 2008   0.0000       4.621281       125.7514 
 2009   0.0000       4.625115       125.8558 
 2010   0.0000       4.633078       126.0725 
 2011   0.0000       4.635844       126.1477 
 2012   0.0000       4.643300       126.3506 
 2013   0.0000       4.647506       126.4651 
 2014   0.0000       4.654331       126.6508 
 2015   0.0000       4.658946       126.7764 
 2016   0.0000       4.661700       126.8513 
 2017   0.0000       4.664913       126.9387 
 2018   0.0000       4.669603       127.0664 
 2019   0.0000       4.673578       127.1745 
 2020   0.0000       4.678109       127.2978 
 2021   0.0000       4.684563       127.4734 
 2022   0.0000       4.687681       127.5583 
 2023   0.0000       4.689896       127.6186 
 2024   0.0000       4.691856       127.6719 
 2025   0.0000       4.695891       127.7817 
 2026   0.0000       4.698224       127.8452 
 2027   0.0000       4.700309       127.9019 
 2028   0.0000       4.704885       128.0264 
 2029   0.0000       4.706720       128.0764 
 2030   0.0000       4.708860       128.1346 
 2031   0.0000       4.711975       128.2194 
 2032   0.0000       4.716624       128.3459 
 2033   0.0000       4.719527       128.4249 
 2034   0.0000       4.727184       128.6332 
 2035   0.0000       4.728298       128.6635 
 2036   0.0000       4.732441       128.7763 
 2037   0.0000       4.733603       128.8079 
 2038   0.0000       4.734553       128.8337 
 2039   0.0000       4.738625       128.9445 
 2040   0.0000       4.741743       129.0294 
 2041   0.0000       4.743569       129.0791 
 2042   0.0000       4.748062       129.2013 
 2043   0.0000       4.750245       129.2607 
 2044   0.0000       4.751662       129.2993 
 2045   0.0000       4.754355       129.3726 
 2046   0.0000       4.755153       129.3943 
 2047   0.0000       4.757092       129.4471 
 2048   0.0000       4.760697       129.5451 
 2049   0.0000       4.763509       129.6217 
 2050   0.0000       4.768427       129.7555 
 2051   0.0000       4.772508       129.8665 
 2052   0.0000       4.772789       129.8742 
 2053   0.0000       4.775260       129.9414 
 2054   0.0000       4.779085       130.0455 
 2055   0.0000       4.781252       130.1045 
 2056   0.0000       4.786196       130.2390 
 2057   0.0000       4.788995       130.3152 
 2058   0.0000       4.790577       130.3582 
 2059   0.0000       4.795647       130.4962 
 2060   0.0000       4.798051       130.5616 
 2061   0.0000       4.798274       130.5677 
 2062   0.0000       4.800970       130.6410 
 2063   0.0000       4.802182       130.6740 
 2064   0.0000       4.806725       130.7976 
 2065   0.0000       4.807531       130.8196 
 2066   0.0000       4.810071       130.8887 
 2067   0.0000       4.813147       130.9724 
 2068   0.0000       4.815916       131.0477 
 2069   0.0000       4.818078       131.1066 
 2070   0.0000       4.824071       131.2696 
 2071   0.0000       4.824674       131.2861 
 2072   0.0000       4.826773       131.3432 
 2073   0.0000       4.829224       131.4099 
 2074   0.0000       4.829954       131.4297 
 2075   0.0000       4.835544       131.5819 
 2076   0.0000       4.837510       131.6353 
 2077   0.0000       4.838906       131.6733 
 2078   0.0000       4.843296       131.7928 
 2079   0.0000       4.845393       131.8499 
 2080   0.0000       4.846155       131.8706 
 2081   0.0000       4.847490       131.9069 
 2082   0.0000       4.849083       131.9502 
 2083   0.0000       4.852194       132.0349 
 2084   0.0000       4.852778       132.0508 
 2085   0.0000       4.855109       132.1142 
 2086   0.0000       4.855548       132.1262 
 2087   0.0000       4.858421       132.2043 
 2088   0.0000       4.862464       132.3144 
 2089   0.0000       4.866967       132.4369 
 2090   0.0000       4.867721       132.4574 
 2091   0.0000       4.870601       132.5358 
 2092   0.0000       4.871598       132.5629 
 2093   0.0000       4.877398       132.7208 
 2094   0.0000       4.879092       132.7668 
 2095   0.0000       4.883422       132.8847 
 2096   0.0000       4.884292       132.9083 
 2097   0.0000       4.888563       133.0246 
 2098   0.0000       4.891837       133.1137 
 2099   0.0000       4.892668       133.1363 
 2100   0.0000       4.893701       133.1644 
 2101   0.0000       4.896462       133.2395 
 2102   0.0000       4.901923       133.3881 
 2103   0.0000       4.902482       133.4033 
 2104   0.0000       4.905540       133.4865 
 2105   0.0000       4.909567       133.5961 
 2106   0.0000       4.910340       133.6171 
 2107   0.0000       4.911358       133.6449 
 2108   0.0000       4.916943       133.7968 
 2109   0.0000       4.918387       133.8361 
 2110   0.0000       4.921299       133.9154 
 2111   0.0000       4.923346       133.9710 
 2112   0.0000       4.926783       134.0646 
 2113   0.0000       4.929378       134.1352 
 2114   0.0000       4.931779       134.2005 
 2115   0.0000       4.936879       134.3393 
 2116   0.0000       4.940389       134.4348 
 2117   0.0000       4.945313       134.5688 
 2118   0.0000       4.950410       134.7075 
 2119   0.0000       4.952273       134.7582 
 2120   0.0000       4.957881       134.9108 
 2121   0.0000       4.959527       134.9556 
 2122   0.0000       4.963373       135.0602 
 2123   0.0000       4.966315       135.1403 
 2124   0.0000       4.972348       135.3045 
 2125   0.0000       4.974015       135.3498 
 2126   0.0000       4.981784       135.5612 
 2127   0.0000       4.982726       135.5869 
 2128   0.0000       4.987404       135.7142 
 2129   0.0000       4.987556       135.7183 
 2130   0.0000       4.988481       135.7435 
 2131   0.0000       4.993662       135.8845 
 2132   0.0000       5.000646       136.0745 
 2133   0.0000       5.002560       136.1266 
 2134   0.0000       5.006813       136.2423 
 2135   0.0000       5.011070       136.3582 
 2136   0.0000       5.016648       136.5099 
 2137   0.0000       5.018314       136.5553 
 2138   0.0000       5.019547       136.5888 
 2139   0.0000       5.027473       136.8045 
 2140   0.0000       5.028683       136.8374 
 2141   0.0000       5.031115       136.9036 
 2142   0.0000       5.032423       136.9392 
 2143   0.0000       5.034794       137.0037 
 2144   0.0000       5.037434       137.0756 
 2145   0.0000       5.039836       137.1409 
 2146   0.0000       5.044972       137.2807 
 2147   0.0000       5.048645       137.3806 
 2148   0.0000       5.051372       137.4548 
 2149   0.0000       5.052810       137.4940 
 2150   0.0000       5.058079       137.6373 
 2151   0.0000       5.060913       137.7145 
 2152   0.0000       5.064794       137.8200 
 2153   0.0000       5.066254       137.8598 
 2154   0.0000       5.069926       137.9597 
 2155   0.0000       5.074439       138.0825 
 2156   0.0000       5.081157       138.2653 
 2157   0.0000       5.084510       138.3566 
 2158   0.0000       5.087997       138.4514 
 2159   0.0000       5.094603       138.6312 
 2160   0.0000       5.098994       138.7507 
 2161   0.0000       5.103204       138.8652 
 2162   0.0000       5.106467       138.9540 
 2163   0.0000       5.107823       138.9909 
 2164   0.0000       5.113039       139.1329 
 2165   0.0000       5.117163       139.2451 
 2166   0.0000       5.120231       139.3286 
 2167   0.0000       5.126896       139.5099 
 2168   0.0000       5.129621       139.5841 
 2169   0.0000       5.132284       139.6565 
 2170   0.0000       5.138725       139.8318 
 2171   0.0000       5.145594       140.0187 
 2172   0.0000       5.147168       140.0616 
 2173   0.0000       5.148401       140.0951 
 2174   0.0000       5.156025       140.3026 
 2175   0.0000       5.161192       140.4432 
 2176   0.0000       5.163367       140.5024 
 2177   0.0000       5.166378       140.5843 
 2178   0.0000       5.169303       140.6639 
 2179   0.0000       5.172418       140.7487 
 2180   0.0000       5.174271       140.7991 
 2181   0.0000       5.177384       140.8838 
 2182   0.0000       5.178609       140.9171 
 2183   0.0000       5.181642       140.9996 
 2184   0.0000       5.184795       141.0854 
 2185   0.0000       5.186560       141.1335 
 2186   0.0000       5.192393       141.2922 
 2187   0.0000       5.196113       141.3934 
 2188   0.0000       5.196250       141.3972 
 2189   0.0000       5.201284       141.5341 
 2190   0.0000       5.204109       141.6110 
 2191   0.0000       5.206867       141.6861 
 2192   0.0000       5.217778       141.9829 
 2193   0.0000       5.220270       142.0508 
 2194   0.0000       5.230162       142.3200 
 2195   0.0000       5.232701       142.3890 
 2196   0.0000       5.241193       142.6201 
 2197   0.0000       5.247688       142.7969 
 2198   0.0000       5.251317       142.8956 
 2199   0.0000       5.255424       143.0074 
 2200   0.0000       5.261405       143.1701 
 2201   0.0000       5.263853       143.2367 
 2202   0.0000       5.278063       143.6234 
 2203   0.0000       5.284411       143.7961 
 2204   0.0000       5.293118       144.0331 
 2205   0.0000       5.301816       144.2697 
 2206   0.0000       5.307648       144.4285 
 2207   0.0000       5.309999       144.4924 
 2208   0.0000       5.319145       144.7413 
 2209   0.0000       5.320533       144.7791 
 2210   0.0000       5.327649       144.9727 
 2211   0.0000       5.331351       145.0734 
 2212   0.0000       5.333875       145.1421 
 2213   0.0000       5.337373       145.2373 
 2214   0.0000       5.343355       145.4001 
 2215   0.0000       5.353844       145.6855 
 2216   0.0000       5.362073       145.9094 
 2217   0.0000       5.367824       146.0659 
 2218   0.0000       5.372119       146.1828 
 2219   0.0000       5.374582       146.2498 
 2220   0.0000       5.383319       146.4876 
 2221   0.0000       5.399064       146.9160 
 2222   0.0000       5.403548       147.0380 
 2223   0.0000       5.405520       147.0917 
 2224   0.0000       5.418068       147.4331 
 2225   0.0000       5.430395       147.7686 
 2226   0.0000       5.434673       147.8850 
 2227   0.0000       5.442165       148.0888 
 2228   0.0000       5.446092       148.1957 
 2229   0.0000       5.447052       148.2218 
 2230   0.0000       5.455504       148.4518 
 2231   0.0000       5.461711       148.6207 
 2232   0.0000       5.469643       148.8365 
 2233   0.0000       5.474318       148.9638 
 2234   0.0000       5.479874       149.1149 
 2235   0.0000       5.491800       149.4395 
 2236   0.0000       5.504676       149.7899 
 2237   0.0000       5.511964       149.9882 
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 2239   0.0000       5.522542       150.2760 
 2240   0.0000       5.534017       150.5883 
 2241   0.0000       5.546561       150.9296 
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 2243   0.0000       5.555086       151.1616 
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 2246   0.0000       5.584634       151.9656 
 2247   0.0000       5.613770       152.7585 
 2248   0.0000       5.620390       152.9386 
 2249   0.0000       5.627862       153.1419 
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 2252   0.0000       5.654077       153.8553 
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 2257   0.0000       5.710611       155.3936 
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 2260   0.0000       5.739167       156.1707 
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 2267   0.0000       5.796360       157.7270 
 2268   0.0000       5.810183       158.1031 
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 2270   0.0000       5.816656       158.2792 
 2271   0.0000       5.820177       158.3751 
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 2273   0.0000       5.834483       158.7643 
 2274   0.0000       5.840131       158.9181 
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 2276   0.0000       5.853898       159.2927 
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 2283   0.0000       5.902701       160.6207 
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 2287   0.0000       5.928142       161.3129 
 2288   0.0000       5.933384       161.4556 
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 2292   0.0000       5.962853       162.2575 
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 2297   0.0000       6.007984       163.4856 
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 2306   0.0000       6.041983       164.4107 
 2307   0.0000       6.050292       164.6368 
 2308   0.0000       6.052028       164.6841 
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 2318   0.0000       6.083719       165.5464 
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 2320   0.0000       6.089117       165.6933 
 2321   0.0000       6.090875       165.7411 
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 2325   0.0000       6.110910       166.2863 
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 2327   0.0000       6.116693       166.4437 
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 2329   0.0000       6.121759       166.5815 
 2330   0.0000       6.123279       166.6229 
 2331   0.0000       6.129805       166.8005 
 2332   0.0000       6.133082       166.8896 
 2333   0.0000       6.137229       167.0025 
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 2335   0.0000       6.157734       167.5605 
 2336   0.0000       6.159531       167.6094 
 2337   0.0000       6.161181       167.6543 
 2338   0.0000       6.168397       167.8506 
 2339   0.0000       6.171966       167.9477 
 2340   0.0000       6.174629       168.0202 
 2341   0.0000       6.178706       168.1311 
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 2344   0.0000       6.192674       168.5112 
 2345   0.0000       6.195312       168.5830 
 2346   0.0000       6.200883       168.7346 
 2347   0.0000       6.204138       168.8232 
 2348   0.0000       6.205507       168.8604 
 2349   0.0000       6.215686       169.1374 
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 2351   0.0000       6.222318       169.3179 
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 2353   0.0000       6.233445       169.6207 
 2354   0.0000       6.239339       169.7811 
 2355   0.0000       6.250626       170.0882 
 2356   0.0000       6.254324       170.1888 
 2357   0.0000       6.257702       170.2807 
 2358   0.0000       6.268304       170.5692 
 2359   0.0000       6.269366       170.5981 
 2360   0.0000       6.276446       170.7908 
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 2364   0.0000       6.298436       171.3892 
 2365   0.0000       6.320911       172.0007 
 2366   0.0000       6.327120       172.1697 
 2367   0.0000       6.333434       172.3415 
 2368   0.0000       6.339931       172.5183 
 2369   0.0000       6.356042       172.9567 
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 2371   0.0000       6.360060       173.0660 
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 2373   0.0000       6.374320       173.4541 
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 2376   0.0000       6.386222       173.7779 
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 2386   0.0000       6.444673       175.3685 
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 2456   0.0000       6.674678       181.6272 
 2457   0.0000       6.675504       181.6497 
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 2459   0.0000       6.680387       181.7826 
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 2673   0.0000       7.449391       202.7082 
 2674   0.0000       7.450427       202.7364 
 2675   0.0000       7.453119       202.8097 
 2676   0.0000       7.455357       202.8706 
 2677   0.0000       7.459449       202.9819 
 2678   0.0000       7.461226       203.0303 
 2679   0.0000       7.467278       203.1950 
 2680   0.0000       7.470710       203.2884 
 2681   0.0000       7.475572       203.4206 
 2682   0.0000       7.477025       203.4602 
 2683   0.0000       7.481409       203.5795 
 2684   0.0000       7.484149       203.6540 
 2685   0.0000       7.486455       203.7168 
 2686   0.0000       7.492185       203.8727 
 2687   0.0000       7.501631       204.1297 
 2688   0.0000       7.507898       204.3003 
 2689   0.0000       7.511987       204.4116 
 2690   0.0000       7.527263       204.8272 
 2691   0.0000       7.528917       204.8722 
 2692   0.0000       7.532854       204.9794 
 2693   0.0000       7.540672       205.1921 
 2694   0.0000       7.543519       205.2696 
 2695   0.0000       7.548783       205.4128 
 2696   0.0000       7.554552       205.5698 
 2697   0.0000       7.564648       205.8445 
 2698   0.0000       7.577378       206.1909 
 2699   0.0000       7.586923       206.4507 
 2700   0.0000       7.590878       206.5583 
 2701   0.0000       7.602404       206.8719 
 2702   0.0000       7.613702       207.1794 
 2703   0.0000       7.615817       207.2369 
 2704   0.0000       7.620741       207.3709 
 2705   0.0000       7.629597       207.6119 
 2706   0.0000       7.637342       207.8226 
 2707   0.0000       7.652371       208.2316 
 2708   0.0000       7.668477       208.6699 
 2709   0.0000       7.686440       209.1587 
 2710   0.0000       7.751403       210.9264 
 2711   0.0000       7.851702       213.6557 
 2712   0.0000       8.003712       217.7921 
 2713   0.0000       8.047941       218.9956 
 2714   0.0000       8.078814       219.8357 
 2715   0.0000       8.107466       220.6154 
 2716   0.0000       8.117826       220.8973 
 2717   0.0000       8.137803       221.4409 
 2718   0.0000       8.181690       222.6351 
 2719   0.0000       8.186570       222.7679 
 2720   0.0000       8.198724       223.0986 
 2721   0.0000       8.217118       223.5992 
 2722   0.0000       8.218100       223.6259 
 2723   0.0000       8.230164       223.9541 
 2724   0.0000       8.249440       224.4787 
 2725   0.0000       8.252166       224.5528 
 2726   0.0000       8.257062       224.6861 
 2727   0.0000       8.269746       225.0312 
 2728   0.0000       8.270832       225.0608 
 2729   0.0000       8.280919       225.3353 
 2730   0.0000       8.282906       225.3893 
 2731   0.0000       8.287948       225.5265 
 2732   0.0000       8.291014       225.6100 
 2733   0.0000       8.299981       225.8540 
 2734   0.0000       8.302553       225.9240 
 2735   0.0000       8.304949       225.9891 
 2736   0.0000       8.316968       226.3162 
 2737   0.0000       8.319905       226.3961 
 2738   0.0000       8.328034       226.6173 
 2739   0.0000       8.335777       226.8280 
 2740   0.0000       8.376659       227.9405 
 2741   0.0000       8.380304       228.0397 
 2742   0.0000       8.398430       228.5329 
 2743   0.0000       8.423387       229.2120 
 2744   0.0000       8.467621       230.4157 
 2745   0.0000       8.489736       231.0174 
 2746   0.0000      13.154867       357.9621 
 2747   0.0000      13.238380       360.2346 
 2748   0.0000      13.287436       361.5695 
 2749   0.0000      13.379995       364.0882 
 2750   0.0000      13.504832       367.4852 
 2751   0.0000      13.553799       368.8176 
 2752   0.0000      13.581758       369.5784 
 2753   0.0000      13.601281       370.1097 
 2754   0.0000      13.654734       371.5642 
 2755   0.0000      13.670804       372.0015 
 2756   0.0000      13.716454       373.2437 
 2757   0.0000      13.846964       376.7950 
 2758   0.0000      13.883420       377.7871 
 2759   0.0000      13.955274       379.7423 
 2760   0.0000      13.996512       380.8644 
 2761   0.0000      14.005196       381.1008 
 2762   0.0000      14.042073       382.1042 
 2763   0.0000      14.075406       383.0113 
 2764   0.0000      14.171102       385.6153 
 2765   0.0000      14.200859       386.4250 
 2766   0.0000      14.219628       386.9357 
 2767   0.0000      14.270579       388.3222 
 2768   0.0000      14.303716       389.2239 
 2769   0.0000      14.530060       395.3830 
 2770   0.0000      14.568051       396.4168 
 2771   0.0000      14.602771       397.3616 
 2772   0.0000      14.611119       397.5888 
 2773   0.0000      14.618902       397.8005 
 2774   0.0000      14.791193       402.4888 
 2775   0.0000      14.814526       403.1238 
 2776   0.0000      14.839707       403.8089 
 2777   0.0000      14.883100       404.9898 
 2778   0.0000      14.927367       406.1943 
 2779   0.0000      15.590312       424.2340 
 2780   0.0000      16.400167       446.2712 
 2781   0.0000      16.752375       455.8553 
 2782   0.0000      17.109898       465.5840 
 2783   0.0000      17.383833       473.0381 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.125226
   1 H :    0.291669
   2 H :    0.181960
   3 C :   -0.501620
   4 H :    0.172489
   5 H :    0.175387
   6 C :   -0.055357
   7 H :    0.187311
   8 H :    0.102946
   9 C :   -0.411187
  10 H :    0.222876
  11 H :    0.186666
  12 O :   -0.284937
  13 H :    0.133112
  14 O :   -0.645953
  15 H :    0.294499
  16 O :   -0.466500
  17 H :    0.226593
  18 H :    0.237370
  19 O :   -0.662873
  20 H :    0.291217
  21 H :    0.341273
  22 O :   -0.475257
  23 H :    0.170427
  24 H :    0.270764
  25 O :   -0.598885
  26 H :    0.251671
  27 H :    0.298570
  28 O :   -0.598292
  29 H :    0.279972
  30 H :    0.338856
  31 O :   -0.643994
  32 H :    0.289701
  33 H :    0.431697
  34 O :   -0.501186
  35 H :    0.258083
  36 H :    0.247458
  37 O :   -0.730931
  38 H :    0.379012
  39 H :    0.346068
  40 O :   -0.410499
  41 H :    0.242948
  42 H :    0.188288
  43 O :   -0.614384
  44 H :    0.283554
  45 H :    0.337700
  46 O :   -0.542068
  47 H :    0.304289
  48 H :    0.229188
  49 O :   -0.641438
  50 H :    0.321360
  51 H :    0.287829
  52 O :   -0.489892
  53 H :    0.265115
  54 H :    0.216300
  55 O :   -0.679431
  56 H :    0.385319
  57 H :    0.287133
  58 O :   -0.529120
  59 H :    0.254579
  60 H :    0.262841
  61 O :   -0.485538
  62 H :    0.212789
  63 H :    0.286057
  64 O :   -0.526273
  65 H :    0.286492
  66 H :    0.283764
  67 O :   -0.572031
  68 H :    0.331138
  69 H :    0.240927
  70 O :   -0.469159
  71 H :    0.302061
  72 H :    0.171027
  73 O :   -0.590897
  74 H :    0.348972
  75 H :    0.295555
  76 O :   -0.576495
  77 H :    0.285762
  78 H :    0.294067
  79 O :   -0.530781
  80 H :    0.209364
  81 H :    0.310816
  82 O :   -0.561182
  83 H :    0.292962
  84 H :    0.305108
  85 O :   -0.571455
  86 H :    0.268135
  87 H :    0.255607
  88 O :   -0.563897
  89 H :    0.299676
  90 H :    0.238450
  91 O :   -0.655848
  92 H :    0.311571
  93 H :    0.356056
  94 O :   -0.428117
  95 H :    0.180917
  96 H :    0.257943
  97 O :   -0.545653
  98 H :    0.289117
  99 H :    0.283331
 100 O :   -0.484945
 101 H :    0.279869
 102 H :    0.211492
 103 O :   -0.584038
 104 H :    0.286357
 105 H :    0.265381
 106 O :   -0.503447
 107 H :    0.209221
 108 H :    0.302737
 109 O :   -0.493970
 110 H :    0.272982
 111 H :    0.252963
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.607485
   1 H :    0.130325
   2 H :    0.129341
   3 C :   -0.408103
   4 H :    0.189886
   5 H :    0.158481
   6 C :   -0.369455
   7 H :    0.163729
   8 H :    0.148555
   9 C :   -0.623022
  10 H :    0.142405
  11 H :    0.151598
  12 O :    0.346846
  13 H :   -0.088608
  14 O :    0.284788
  15 H :   -0.002818
  16 O :    0.247972
  17 H :   -0.075274
  18 H :   -0.142300
  19 O :    0.232392
  20 H :   -0.167391
  21 H :   -0.103621
  22 O :    0.259551
  23 H :   -0.128872
  24 H :   -0.059309
  25 O :    0.278355
  26 H :   -0.176229
  27 H :   -0.091618
  28 O :    0.175170
  29 H :   -0.097556
  30 H :   -0.060292
  31 O :    0.199390
  32 H :   -0.161501
  33 H :    0.004959
  34 O :    0.227591
  35 H :   -0.150028
  36 H :   -0.088995
  37 O :    0.183859
  38 H :   -0.013180
  39 H :   -0.089716
  40 O :    0.346987
  41 H :   -0.068232
  42 H :   -0.223080
  43 O :    0.166026
  44 H :   -0.161798
  45 H :   -0.072195
  46 O :    0.268997
  47 H :   -0.125023
  48 H :   -0.137608
  49 O :    0.149033
  50 H :   -0.133946
  51 H :   -0.110959
  52 O :    0.289394
  53 H :   -0.131423
  54 H :   -0.195082
  55 O :    0.134493
  56 H :   -0.020471
  57 H :   -0.174496
  58 O :    0.214933
  59 H :   -0.131063
  60 H :   -0.082543
  61 O :    0.304548
  62 H :   -0.119911
  63 H :   -0.082994
  64 O :    0.256613
  65 H :   -0.082668
  66 H :   -0.077788
  67 O :    0.286498
  68 H :   -0.056362
  69 H :   -0.178646
  70 O :    0.245979
  71 H :   -0.124514
  72 H :   -0.162760
  73 O :    0.213190
  74 H :   -0.027503
  75 H :   -0.095492
  76 O :    0.270847
  77 H :   -0.113839
  78 H :   -0.132811
  79 O :    0.194846
  80 H :   -0.132933
  81 H :   -0.128495
  82 O :    0.211122
  83 H :   -0.089980
  84 H :   -0.070770
  85 O :    0.203767
  86 H :   -0.175497
  87 H :   -0.166883
  88 O :    0.272897
  89 H :   -0.097884
  90 H :   -0.223571
  91 O :    0.198769
  92 H :   -0.154130
  93 H :   -0.074877
  94 O :    0.311387
  95 H :   -0.163331
  96 H :   -0.141694
  97 O :    0.259981
  98 H :   -0.098650
  99 H :   -0.092055
 100 O :    0.264434
 101 H :   -0.095403
 102 H :   -0.138544
 103 O :    0.237495
 104 H :   -0.152565
 105 H :   -0.130773
 106 O :    0.284417
 107 H :   -0.166154
 108 H :   -0.101450
 109 O :    0.224723
 110 H :   -0.131762
 111 H :   -0.010589
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.567525  s :     2.567525
      pz      :     0.806025  p :     2.537967
      px      :     0.829539
      py      :     0.902403
      dz2     :     0.226082  d :     1.030433
      dxz     :     0.263552
      dyz     :     0.134885
      dx2y2   :     0.224255
      dxy     :     0.181659
      f0      :     0.055935  f :     0.471560
      f+1     :     0.104870
      f-1     :     0.026354
      f+2     :     0.068754
      f-2     :     0.091554
      f+3     :     0.056621
      f-3     :     0.067473
  1 H s       :     0.671736  s :     0.671736
      pz      :     0.040265  p :     0.165089
      px      :     0.045281
      py      :     0.079543
      dz2     :     0.002993  d :     0.032850
      dxz     :     0.000814
      dyz     :     0.009609
      dx2y2   :     0.009028
      dxy     :     0.010406
  2 H s       :     0.681983  s :     0.681983
      pz      :     0.067214  p :     0.157894
      px      :     0.041548
      py      :     0.049132
      dz2     :     0.009492  d :     0.030782
      dxz     :     0.008023
      dyz     :     0.007687
      dx2y2   :     0.003657
      dxy     :     0.001923
  3 C s       :     2.562029  s :     2.562029
      pz      :     0.868971  p :     2.601031
      px      :     0.874154
      py      :     0.857905
      dz2     :     0.132836  d :     0.882716
      dxz     :     0.199843
      dyz     :     0.197616
      dx2y2   :     0.189859
      dxy     :     0.162562
      f0      :     0.041749  f :     0.362327
      f+1     :     0.065322
      f-1     :     0.027121
      f+2     :     0.061174
      f-2     :     0.053868
      f+3     :     0.073098
      f-3     :     0.039996
  4 H s       :     0.639077  s :     0.639077
      pz      :     0.049942  p :     0.144601
      px      :     0.038523
      py      :     0.056135
      dz2     :     0.004951  d :     0.026436
      dxz     :     0.003670
      dyz     :     0.007354
      dx2y2   :     0.004939
      dxy     :     0.005523
  5 H s       :     0.644598  s :     0.644598
      pz      :     0.054299  p :     0.164658
      px      :     0.048750
      py      :     0.061609
      dz2     :     0.005854  d :     0.032263
      dxz     :     0.005147
      dyz     :     0.008076
      dx2y2   :     0.007229
      dxy     :     0.005957
  6 C s       :     2.557589  s :     2.557589
      pz      :     0.869960  p :     2.600175
      px      :     0.868813
      py      :     0.861402
      dz2     :     0.143223  d :     0.858281
      dxz     :     0.184759
      dyz     :     0.221476
      dx2y2   :     0.197955
      dxy     :     0.110868
      f0      :     0.044836  f :     0.353409
      f+1     :     0.051291
      f-1     :     0.063602
      f+2     :     0.056198
      f-2     :     0.066018
      f+3     :     0.037277
      f-3     :     0.034187
  7 H s       :     0.645915  s :     0.645915
      pz      :     0.049255  p :     0.159050
      px      :     0.066825
      py      :     0.042970
      dz2     :     0.004755  d :     0.031306
      dxz     :     0.009315
      dyz     :     0.003273
      dx2y2   :     0.006958
      dxy     :     0.007004
  8 H s       :     0.658631  s :     0.658631
      pz      :     0.047304  p :     0.161823
      px      :     0.045915
      py      :     0.068605
      dz2     :     0.004066  d :     0.030991
      dxz     :     0.002889
      dyz     :     0.008732
      dx2y2   :     0.007938
      dxy     :     0.007367
  9 C s       :     2.564508  s :     2.564508
      pz      :     0.817749  p :     2.518856
      px      :     0.816968
      py      :     0.884139
      dz2     :     0.190080  d :     1.055040
      dxz     :     0.234943
      dyz     :     0.245738
      dx2y2   :     0.222048
      dxy     :     0.162232
      f0      :     0.072680  f :     0.484618
      f+1     :     0.078486
      f-1     :     0.068053
      f+2     :     0.071595
      f-2     :     0.100797
      f+3     :     0.046233
      f-3     :     0.046774
 10 H s       :     0.668864  s :     0.668864
      pz      :     0.046818  p :     0.159252
      px      :     0.068403
      py      :     0.044031
      dz2     :     0.003854  d :     0.029479
      dxz     :     0.008495
      dyz     :     0.003592
      dx2y2   :     0.006457
      dxy     :     0.007081
 11 H s       :     0.675246  s :     0.675246
      pz      :     0.043329  p :     0.144957
      px      :     0.038973
      py      :     0.062655
      dz2     :     0.003873  d :     0.028199
      dxz     :     0.003259
      dyz     :     0.007566
      dx2y2   :     0.007724
      dxy     :     0.005778
 12 O s       :     3.067588  s :     3.067588
      pz      :     1.377532  p :     4.155567
      px      :     1.407436
      py      :     1.370599
      dz2     :     0.067786  d :     0.348178
      dxz     :     0.064536
      dyz     :     0.087723
      dx2y2   :     0.063066
      dxy     :     0.065067
      f0      :     0.009509  f :     0.081821
      f+1     :     0.017548
      f-1     :     0.007496
      f+2     :     0.015986
      f-2     :     0.013877
      f+3     :     0.009407
      f-3     :     0.007998
 13 H s       :     0.582117  s :     0.582117
      pz      :     0.117256  p :     0.397677
      px      :     0.104918
      py      :     0.175502
      dz2     :     0.019391  d :     0.108814
      dxz     :     0.010261
      dyz     :     0.027020
      dx2y2   :     0.025986
      dxy     :     0.026156
 14 O s       :     3.143030  s :     3.143030
      pz      :     1.465573  p :     4.206783
      px      :     1.297944
      py      :     1.443265
      dz2     :     0.074092  d :     0.295108
      dxz     :     0.056530
      dyz     :     0.052311
      dx2y2   :     0.043596
      dxy     :     0.068580
      f0      :     0.011167  f :     0.070291
      f+1     :     0.014332
      f-1     :     0.004192
      f+2     :     0.011096
      f-2     :     0.015430
      f+3     :     0.008347
      f-3     :     0.005728
 15 H s       :     0.565567  s :     0.565567
      pz      :     0.093938  p :     0.347316
      px      :     0.115927
      py      :     0.137451
      dz2     :     0.009408  d :     0.089935
      dxz     :     0.015943
      dyz     :     0.014070
      dx2y2   :     0.027414
      dxy     :     0.023100
 16 O s       :     3.185563  s :     3.185563
      pz      :     1.555711  p :     4.426218
      px      :     1.373797
      py      :     1.496710
      dz2     :     0.009834  d :     0.116782
      dxz     :     0.016315
      dyz     :     0.034850
      dx2y2   :     0.019177
      dxy     :     0.036606
      f0      :     0.001926  f :     0.023465
      f+1     :     0.002327
      f-1     :     0.001663
      f+2     :     0.002015
      f-2     :     0.005803
      f+3     :     0.003762
      f-3     :     0.005970
 17 H s       :     0.605860  s :     0.605860
      pz      :     0.103623  p :     0.371677
      px      :     0.138600
      py      :     0.129454
      dz2     :     0.011372  d :     0.097736
      dxz     :     0.021178
      dyz     :     0.010765
      dx2y2   :     0.026724
      dxy     :     0.027698
 18 H s       :     0.613325  s :     0.613325
      pz      :     0.139474  p :     0.425443
      px      :     0.104217
      py      :     0.181752
      dz2     :     0.023194  d :     0.103532
      dxz     :     0.013905
      dyz     :     0.022833
      dx2y2   :     0.023910
      dxy     :     0.019690
 19 O s       :     3.187087  s :     3.187087
      pz      :     1.364138  p :     4.422259
      px      :     1.520025
      py      :     1.538096
      dz2     :     0.017070  d :     0.137106
      dxz     :     0.049809
      dyz     :     0.029302
      dx2y2   :     0.026404
      dxy     :     0.014522
      f0      :     0.002701  f :     0.021155
      f+1     :     0.005433
      f-1     :     0.000943
      f+2     :     0.003685
      f-2     :     0.005128
      f+3     :     0.002687
      f-3     :     0.000578
 20 H s       :     0.593263  s :     0.593263
      pz      :     0.196049  p :     0.472346
      px      :     0.165949
      py      :     0.110347
      dz2     :     0.027535  d :     0.101783
      dxz     :     0.027449
      dyz     :     0.022963
      dx2y2   :     0.011690
      dxy     :     0.012147
 21 H s       :     0.600941  s :     0.600941
      pz      :     0.112017  p :     0.407022
      px      :     0.124243
      py      :     0.170762
      dz2     :     0.021103  d :     0.095659
      dxz     :     0.017572
      dyz     :     0.018338
      dx2y2   :     0.020548
      dxy     :     0.018098
 22 O s       :     3.180509  s :     3.180509
      pz      :     1.347554  p :     4.409260
      px      :     1.519224
      py      :     1.542482
      dz2     :     0.019988  d :     0.128697
      dxz     :     0.042162
      dyz     :     0.021212
      dx2y2   :     0.033738
      dxy     :     0.011598
      f0      :     0.001794  f :     0.021983
      f+1     :     0.006035
      f-1     :     0.002422
      f+2     :     0.003566
      f-2     :     0.004191
      f+3     :     0.003225
      f-3     :     0.000750
 23 H s       :     0.625329  s :     0.625329
      pz      :     0.125889  p :     0.396565
      px      :     0.127428
      py      :     0.143248
      dz2     :     0.026180  d :     0.106978
      dxz     :     0.022233
      dyz     :     0.023302
      dx2y2   :     0.019130
      dxy     :     0.016133
 24 H s       :     0.599394  s :     0.599394
      pz      :     0.134342  p :     0.367858
      px      :     0.139170
      py      :     0.094346
      dz2     :     0.023866  d :     0.092057
      dxz     :     0.025674
      dyz     :     0.019487
      dx2y2   :     0.012019
      dxy     :     0.011012
 25 O s       :     3.163933  s :     3.163933
      pz      :     1.603851  p :     4.404710
      px      :     1.486175
      py      :     1.314684
      dz2     :     0.020840  d :     0.131545
      dxz     :     0.033724
      dyz     :     0.007547
      dx2y2   :     0.035590
      dxy     :     0.033844
      f0      :     0.001532  f :     0.021457
      f+1     :     0.003825
      f-1     :     0.002646
      f+2     :     0.001397
      f-2     :     0.001217
      f+3     :     0.004742
      f-3     :     0.006099
 26 H s       :     0.614160  s :     0.614160
      pz      :     0.121907  p :     0.453090
      px      :     0.218528
      py      :     0.112656
      dz2     :     0.009521  d :     0.108979
      dxz     :     0.027848
      dyz     :     0.013229
      dx2y2   :     0.034516
      dxy     :     0.023865
 27 H s       :     0.586238  s :     0.586238
      pz      :     0.098267  p :     0.415644
      px      :     0.096565
      py      :     0.220812
      dz2     :     0.008100  d :     0.089736
      dxz     :     0.002957
      dyz     :     0.027656
      dx2y2   :     0.021945
      dxy     :     0.029079
 28 O s       :     3.219932  s :     3.219932
      pz      :     1.537323  p :     4.464285
      px      :     1.534580
      py      :     1.392383
      dz2     :     0.015514  d :     0.120081
      dxz     :     0.019883
      dyz     :     0.028174
      dx2y2   :     0.009271
      dxy     :     0.047240
      f0      :     0.001612  f :     0.020531
      f+1     :     0.002099
      f-1     :     0.003102
      f+2     :     0.000725
      f-2     :     0.006335
      f+3     :     0.003889
      f-3     :     0.002769
 29 H s       :     0.604763  s :     0.604763
      pz      :     0.091487  p :     0.405579
      px      :     0.144851
      py      :     0.169240
      dz2     :     0.010150  d :     0.087215
      dxz     :     0.011296
      dyz     :     0.016129
      dx2y2   :     0.025064
      dxy     :     0.024576
 30 H s       :     0.582724  s :     0.582724
      pz      :     0.149831  p :     0.391056
      px      :     0.108698
      py      :     0.132527
      dz2     :     0.022743  d :     0.086512
      dxz     :     0.016616
      dyz     :     0.018204
      dx2y2   :     0.012640
      dxy     :     0.016309
 31 O s       :     3.222934  s :     3.222934
      pz      :     1.600204  p :     4.426727
      px      :     1.413338
      py      :     1.413185
      dz2     :     0.029118  d :     0.126626
      dxz     :     0.013041
      dyz     :     0.020964
      dx2y2   :     0.034422
      dxy     :     0.029081
      f0      :     0.001935  f :     0.024323
      f+1     :     0.002203
      f-1     :     0.002098
      f+2     :     0.003008
      f-2     :     0.001750
      f+3     :     0.006705
      f-3     :     0.006625
 32 H s       :     0.610686  s :     0.610686
      pz      :     0.118304  p :     0.444345
      px      :     0.204227
      py      :     0.121814
      dz2     :     0.012591  d :     0.106470
      dxz     :     0.030229
      dyz     :     0.006251
      dx2y2   :     0.024893
      dxy     :     0.032506
 33 H s       :     0.550644  s :     0.550644
      pz      :     0.095212  p :     0.365011
      px      :     0.073902
      py      :     0.195896
      dz2     :     0.010588  d :     0.079386
      dxz     :     0.004070
      dyz     :     0.022304
      dx2y2   :     0.022740
      dxy     :     0.019684
 34 O s       :     3.212386  s :     3.212386
      pz      :     1.374757  p :     4.479378
      px      :     1.460559
      py      :     1.644063
      dz2     :     0.030955  d :     0.063157
      dxz     :     0.008453
      dyz     :     0.003317
      dx2y2   :     0.011088
      dxy     :     0.009345
      f0      :     0.006991  f :     0.017488
      f+1     :     0.003469
      f-1     :     0.000977
      f+2     :     0.001355
      f-2     :     0.000604
      f+3     :     0.001160
      f-3     :     0.002933
 35 H s       :     0.638771  s :     0.638771
      pz      :     0.175837  p :     0.404841
      px      :     0.105315
      py      :     0.123689
      dz2     :     0.033877  d :     0.106416
      dxz     :     0.033594
      dyz     :     0.037304
      dx2y2   :     0.000599
      dxy     :     0.001041
 36 H s       :     0.623405  s :     0.623405
      pz      :     0.080948  p :     0.372153
      px      :     0.174445
      py      :     0.116760
      dz2     :     0.012869  d :     0.093437
      dxz     :     0.020672
      dyz     :     0.005081
      dx2y2   :     0.027324
      dxy     :     0.027490
 37 O s       :     3.223843  s :     3.223843
      pz      :     1.484651  p :     4.482102
      px      :     1.652166
      py      :     1.345285
      dz2     :     0.025584  d :     0.092300
      dxz     :     0.005815
      dyz     :     0.024881
      dx2y2   :     0.032158
      dxy     :     0.003862
      f0      :     0.002273  f :     0.017896
      f+1     :     0.001515
      f-1     :     0.007044
      f+2     :     0.001464
      f-2     :     0.000932
      f+3     :     0.001451
      f-3     :     0.003218
 38 H s       :     0.593721  s :     0.593721
      pz      :     0.155884  p :     0.333164
      px      :     0.100500
      py      :     0.076781
      dz2     :     0.029494  d :     0.086295
      dxz     :     0.023016
      dyz     :     0.019615
      dx2y2   :     0.006891
      dxy     :     0.007280
 39 H s       :     0.611912  s :     0.611912
      pz      :     0.089209  p :     0.384483
      px      :     0.105450
      py      :     0.189824
      dz2     :     0.008001  d :     0.093322
      dxz     :     0.000507
      dyz     :     0.028893
      dx2y2   :     0.023685
      dxy     :     0.032234
 40 O s       :     3.135546  s :     3.135546
      pz      :     1.287988  p :     4.381521
      px      :     1.566961
      py      :     1.526572
      dz2     :     0.039372  d :     0.116554
      dxz     :     0.019406
      dyz     :     0.023839
      dx2y2   :     0.004347
      dxy     :     0.029590
      f0      :     0.003678  f :     0.019391
      f+1     :     0.003563
      f-1     :     0.004229
      f+2     :     0.000528
      f-2     :     0.004108
      f+3     :     0.002542
      f-3     :     0.000743
 41 H s       :     0.616789  s :     0.616789
      pz      :     0.155589  p :     0.356678
      px      :     0.103334
      py      :     0.097756
      dz2     :     0.028720  d :     0.094765
      dxz     :     0.031516
      dyz     :     0.030277
      dx2y2   :     0.002518
      dxy     :     0.001733
 42 H s       :     0.639005  s :     0.639005
      pz      :     0.151419  p :     0.468001
      px      :     0.152261
      py      :     0.164322
      dz2     :     0.028119  d :     0.116073
      dxz     :     0.021508
      dyz     :     0.022966
      dx2y2   :     0.024731
      dxy     :     0.018748
 43 O s       :     3.213211  s :     3.213211
      pz      :     1.482927  p :     4.511293
      px      :     1.516680
      py      :     1.511686
      dz2     :     0.005571  d :     0.091748
      dxz     :     0.029461
      dyz     :     0.028002
      dx2y2   :     0.021346
      dxy     :     0.007368
      f0      :     0.002577  f :     0.017722
      f+1     :     0.000909
      f-1     :     0.001642
      f+2     :     0.006685
      f-2     :     0.001681
      f+3     :     0.002861
      f-3     :     0.001367
 44 H s       :     0.614875  s :     0.614875
      pz      :     0.147393  p :     0.445346
      px      :     0.199607
      py      :     0.098346
      dz2     :     0.022384  d :     0.101578
      dxz     :     0.025633
      dyz     :     0.009886
      dx2y2   :     0.021996
      dxy     :     0.021679
 45 H s       :     0.605682  s :     0.605682
      pz      :     0.136053  p :     0.379184
      px      :     0.089355
      py      :     0.153775
      dz2     :     0.020974  d :     0.087329
      dxz     :     0.012237
      dyz     :     0.022112
      dx2y2   :     0.016052
      dxy     :     0.015954
 46 O s       :     3.176961  s :     3.176961
      pz      :     1.490720  p :     4.444543
      px      :     1.415515
      py      :     1.538308
      dz2     :     0.012133  d :     0.091630
      dxz     :     0.012517
      dyz     :     0.030620
      dx2y2   :     0.031237
      dxy     :     0.005124
      f0      :     0.001269  f :     0.017870
      f+1     :     0.001892
      f-1     :     0.004206
      f+2     :     0.003838
      f-2     :     0.001059
      f+3     :     0.004293
      f-3     :     0.001313
 47 H s       :     0.604699  s :     0.604699
      pz      :     0.178215  p :     0.424578
      px      :     0.081929
      py      :     0.164434
      dz2     :     0.029178  d :     0.095746
      dxz     :     0.016211
      dyz     :     0.025510
      dx2y2   :     0.013873
      dxy     :     0.010973
 48 H s       :     0.635335  s :     0.635335
      pz      :     0.105655  p :     0.395919
      px      :     0.179313
      py      :     0.110951
      dz2     :     0.012953  d :     0.106353
      dxz     :     0.031149
      dyz     :     0.002852
      dx2y2   :     0.025495
      dxy     :     0.033904
 49 O s       :     3.227734  s :     3.227734
      pz      :     1.680588  p :     4.539796
      px      :     1.536389
      py      :     1.322818
      dz2     :     0.010578  d :     0.066518
      dxz     :     0.004061
      dyz     :     0.004553
      dx2y2   :     0.009479
      dxy     :     0.037847
      f0      :     0.001430  f :     0.016920
      f+1     :     0.001189
      f-1     :     0.001915
      f+2     :     0.000238
      f-2     :     0.001242
      f+3     :     0.005665
      f-3     :     0.005240
 50 H s       :     0.598150  s :     0.598150
      pz      :     0.110419  p :     0.443974
      px      :     0.143838
      py      :     0.189717
      dz2     :     0.010593  d :     0.091821
      dxz     :     0.009466
      dyz     :     0.022915
      dx2y2   :     0.021709
      dxy     :     0.027138
 51 H s       :     0.627708  s :     0.627708
      pz      :     0.116171  p :     0.382927
      px      :     0.156815
      py      :     0.109942
      dz2     :     0.009187  d :     0.100323
      dxz     :     0.019086
      dyz     :     0.016071
      dx2y2   :     0.030856
      dxy     :     0.025124
 52 O s       :     3.164315  s :     3.164315
      pz      :     1.280589  p :     4.462075
      px      :     1.609734
      py      :     1.571753
      dz2     :     0.016362  d :     0.067608
      dxz     :     0.013709
      dyz     :     0.030032
      dx2y2   :     0.003759
      dxy     :     0.003745
      f0      :     0.000571  f :     0.016608
      f+1     :     0.003159
      f-1     :     0.006045
      f+2     :     0.000877
      f-2     :     0.005229
      f+3     :     0.000323
      f-3     :     0.000405
 53 H s       :     0.628232  s :     0.628232
      pz      :     0.122412  p :     0.396288
      px      :     0.136303
      py      :     0.137573
      dz2     :     0.027305  d :     0.106904
      dxz     :     0.024678
      dyz     :     0.026364
      dx2y2   :     0.015855
      dxy     :     0.012702
 54 H s       :     0.637616  s :     0.637616
      pz      :     0.148703  p :     0.447020
      px      :     0.135041
      py      :     0.163276
      dz2     :     0.029133  d :     0.110446
      dxz     :     0.027624
      dyz     :     0.028568
      dx2y2   :     0.013597
      dxy     :     0.011524
 55 O s       :     3.234802  s :     3.234802
      pz      :     1.541945  p :     4.550622
      px      :     1.345536
      py      :     1.663141
      dz2     :     0.004854  d :     0.064872
      dxz     :     0.032271
      dyz     :     0.004814
      dx2y2   :     0.014997
      dxy     :     0.007936
      f0      :     0.002254  f :     0.015211
      f+1     :     0.004044
      f-1     :     0.000733
      f+2     :     0.002932
      f-2     :     0.002008
      f+3     :     0.001789
      f-3     :     0.001450
 56 H s       :     0.609821  s :     0.609821
      pz      :     0.137352  p :     0.328781
      px      :     0.090594
      py      :     0.100835
      dz2     :     0.020715  d :     0.081869
      dxz     :     0.021207
      dyz     :     0.016130
      dx2y2   :     0.012149
      dxy     :     0.011669
 57 H s       :     0.623745  s :     0.623745
      pz      :     0.126510  p :     0.449901
      px      :     0.202676
      py      :     0.120715
      dz2     :     0.011532  d :     0.100850
      dxz     :     0.029322
      dyz     :     0.007523
      dx2y2   :     0.024025
      dxy     :     0.028448
 58 O s       :     3.216798  s :     3.216798
      pz      :     1.360940  p :     4.462714
      px      :     1.525304
      py      :     1.576470
      dz2     :     0.013435  d :     0.084848
      dxz     :     0.025456
      dyz     :     0.024161
      dx2y2   :     0.010027
      dxy     :     0.011769
      f0      :     0.002461  f :     0.020707
      f+1     :     0.003186
      f-1     :     0.003444
      f+2     :     0.003576
      f-2     :     0.005460
      f+3     :     0.001198
      f-3     :     0.001381
 59 H s       :     0.627838  s :     0.627838
      pz      :     0.117215  p :     0.398591
      px      :     0.158198
      py      :     0.123178
      dz2     :     0.024923  d :     0.104634
      dxz     :     0.022744
      dyz     :     0.017993
      dx2y2   :     0.019753
      dxy     :     0.019222
 60 H s       :     0.591327  s :     0.591327
      pz      :     0.151789  p :     0.398154
      px      :     0.104605
      py      :     0.141760
      dz2     :     0.022870  d :     0.093062
      dxz     :     0.021223
      dyz     :     0.021505
      dx2y2   :     0.013897
      dxy     :     0.013566
 61 O s       :     3.174002  s :     3.174002
      pz      :     1.490547  p :     4.406778
      px      :     1.390080
      py      :     1.526151
      dz2     :     0.015582  d :     0.096186
      dxz     :     0.026275
      dyz     :     0.012155
      dx2y2   :     0.014021
      dxy     :     0.028152
      f0      :     0.000546  f :     0.018486
      f+1     :     0.004400
      f-1     :     0.002959
      f+2     :     0.001136
      f-2     :     0.003599
      f+3     :     0.002094
      f-3     :     0.003753
 62 H s       :     0.628151  s :     0.628151
      pz      :     0.158476  p :     0.387248
      px      :     0.110259
      py      :     0.118513
      dz2     :     0.033761  d :     0.104512
      dxz     :     0.021782
      dyz     :     0.023045
      dx2y2   :     0.011377
      dxy     :     0.014548
 63 H s       :     0.613841  s :     0.613841
      pz      :     0.093582  p :     0.370137
      px      :     0.135693
      py      :     0.140861
      dz2     :     0.009510  d :     0.099016
      dxz     :     0.019478
      dyz     :     0.011658
      dx2y2   :     0.031680
      dxy     :     0.026689
 64 O s       :     3.198080  s :     3.198080
      pz      :     1.456350  p :     4.448079
      px      :     1.648141
      py      :     1.343588
      dz2     :     0.021370  d :     0.078198
      dxz     :     0.011069
      dyz     :     0.018585
      dx2y2   :     0.022938
      dxy     :     0.004235
      f0      :     0.004054  f :     0.019030
      f+1     :     0.002356
      f-1     :     0.005689
      f+2     :     0.002280
      f-2     :     0.000778
      f+3     :     0.000596
      f-3     :     0.003278
 65 H s       :     0.608573  s :     0.608573
      pz      :     0.101347  p :     0.374945
      px      :     0.112358
      py      :     0.161240
      dz2     :     0.008285  d :     0.099150
      dxz     :     0.001200
      dyz     :     0.032792
      dx2y2   :     0.022824
      dxy     :     0.034049
 66 H s       :     0.605768  s :     0.605768
      pz      :     0.169570  p :     0.372443
      px      :     0.117414
      py      :     0.085459
      dz2     :     0.035546  d :     0.099578
      dxz     :     0.029637
      dyz     :     0.022443
      dx2y2   :     0.006636
      dxy     :     0.005315
 67 O s       :     3.180790  s :     3.180790
      pz      :     1.481715  p :     4.434430
      px      :     1.488833
      py      :     1.463882
      dz2     :     0.003398  d :     0.081078
      dxz     :     0.019049
      dyz     :     0.029721
      dx2y2   :     0.025142
      dxy     :     0.003768
      f0      :     0.002533  f :     0.017203
      f+1     :     0.000850
      f-1     :     0.001269
      f+2     :     0.006614
      f-2     :     0.000987
      f+3     :     0.002207
      f-3     :     0.002743
 68 H s       :     0.608916  s :     0.608916
      pz      :     0.111295  p :     0.354299
      px      :     0.086647
      py      :     0.156357
      dz2     :     0.019296  d :     0.093148
      dxz     :     0.008620
      dyz     :     0.024889
      dx2y2   :     0.021136
      dxy     :     0.019206
 69 H s       :     0.636833  s :     0.636833
      pz      :     0.136432  p :     0.435371
      px      :     0.194139
      py      :     0.104801
      dz2     :     0.023743  d :     0.106442
      dxz     :     0.026029
      dyz     :     0.011177
      dx2y2   :     0.021765
      dxy     :     0.023728
 70 O s       :     3.178100  s :     3.178100
      pz      :     1.595670  p :     4.478524
      px      :     1.488332
      py      :     1.394521
      dz2     :     0.005688  d :     0.080476
      dxz     :     0.016908
      dyz     :     0.016774
      dx2y2   :     0.022997
      dxy     :     0.018109
      f0      :     0.002557  f :     0.016921
      f+1     :     0.000542
      f-1     :     0.000193
      f+2     :     0.005874
      f-2     :     0.002789
      f+3     :     0.000667
      f-3     :     0.004298
 71 H s       :     0.600319  s :     0.600319
      pz      :     0.135822  p :     0.427605
      px      :     0.199462
      py      :     0.092322
      dz2     :     0.014706  d :     0.096590
      dxz     :     0.025053
      dyz     :     0.010010
      dx2y2   :     0.026790
      dxy     :     0.020030
 72 H s       :     0.645976  s :     0.645976
      pz      :     0.141228  p :     0.407412
      px      :     0.105149
      py      :     0.161035
      dz2     :     0.018736  d :     0.109372
      dxz     :     0.006786
      dyz     :     0.032585
      dx2y2   :     0.023752
      dxy     :     0.027512
 73 O s       :     3.229762  s :     3.229762
      pz      :     1.396120  p :     4.455638
      px      :     1.579211
      py      :     1.480306
      dz2     :     0.007877  d :     0.080592
      dxz     :     0.020128
      dyz     :     0.020855
      dx2y2   :     0.027056
      dxy     :     0.004675
      f0      :     0.002528  f :     0.020818
      f+1     :     0.002022
      f-1     :     0.003218
      f+2     :     0.003952
      f-2     :     0.005057
      f+3     :     0.000912
      f-3     :     0.003129
 74 H s       :     0.582764  s :     0.582764
      pz      :     0.105424  p :     0.352098
      px      :     0.102601
      py      :     0.144073
      dz2     :     0.020993  d :     0.092641
      dxz     :     0.014664
      dyz     :     0.021397
      dx2y2   :     0.018060
      dxy     :     0.017527
 75 H s       :     0.615296  s :     0.615296
      pz      :     0.119931  p :     0.379836
      px      :     0.146396
      py      :     0.113508
      dz2     :     0.024824  d :     0.100359
      dxz     :     0.021477
      dyz     :     0.019278
      dx2y2   :     0.018049
      dxy     :     0.016731
 76 O s       :     3.179508  s :     3.179508
      pz      :     1.671448  p :     4.439775
      px      :     1.458802
      py      :     1.309526
      dz2     :     0.016071  d :     0.089541
      dxz     :     0.007317
      dyz     :     0.003559
      dx2y2   :     0.026972
      dxy     :     0.035622
      f0      :     0.001746  f :     0.020329
      f+1     :     0.001590
      f-1     :     0.002158
      f+2     :     0.000557
      f-2     :     0.000542
      f+3     :     0.005643
      f-3     :     0.008093
 77 H s       :     0.621329  s :     0.621329
      pz      :     0.119815  p :     0.388448
      px      :     0.170355
      py      :     0.098278
      dz2     :     0.008500  d :     0.104062
      dxz     :     0.026562
      dyz     :     0.011307
      dx2y2   :     0.034139
      dxy     :     0.023553
 78 H s       :     0.609281  s :     0.609281
      pz      :     0.117349  p :     0.426215
      px      :     0.117489
      py      :     0.191376
      dz2     :     0.008664  d :     0.097316
      dxz     :     0.004261
      dyz     :     0.030858
      dx2y2   :     0.022201
      dxy     :     0.031331
 79 O s       :     3.217468  s :     3.217468
      pz      :     1.390901  p :     4.495910
      px      :     1.674393
      py      :     1.430617
      dz2     :     0.033749  d :     0.073428
      dxz     :     0.004876
      dyz     :     0.008201
      dx2y2   :     0.023059
      dxy     :     0.003544
      f0      :     0.007163  f :     0.018348
      f+1     :     0.001435
      f-1     :     0.004092
      f+2     :     0.000891
      f-2     :     0.000151
      f+3     :     0.000761
      f-3     :     0.003855
 80 H s       :     0.635626  s :     0.635626
      pz      :     0.171818  p :     0.393828
      px      :     0.124417
      py      :     0.097593
      dz2     :     0.033778  d :     0.103478
      dxz     :     0.036571
      dyz     :     0.031266
      dx2y2   :     0.001023
      dxy     :     0.000841
 81 H s       :     0.600943  s :     0.600943
      pz      :     0.084623  p :     0.432040
      px      :     0.112310
      py      :     0.235108
      dz2     :     0.010906  d :     0.095512
      dxz     :     0.001007
      dyz     :     0.025567
      dx2y2   :     0.024546
      dxy     :     0.033487
 82 O s       :     3.213987  s :     3.213987
      pz      :     1.535973  p :     4.472901
      px      :     1.473653
      py      :     1.463275
      dz2     :     0.006538  d :     0.083358
      dxz     :     0.015912
      dyz     :     0.029804
      dx2y2   :     0.008762
      dxy     :     0.022342
      f0      :     0.002641  f :     0.018632
      f+1     :     0.001775
      f-1     :     0.003343
      f+2     :     0.001580
      f-2     :     0.005965
      f+3     :     0.001627
      f-3     :     0.001701
 83 H s       :     0.617448  s :     0.617448
      pz      :     0.122404  p :     0.373064
      px      :     0.139116
      py      :     0.111545
      dz2     :     0.013791  d :     0.099468
      dxz     :     0.022531
      dyz     :     0.015653
      dx2y2   :     0.028096
      dxy     :     0.019398
 84 H s       :     0.609368  s :     0.609368
      pz      :     0.154734  p :     0.371135
      px      :     0.091419
      py      :     0.124981
      dz2     :     0.022659  d :     0.090267
      dxz     :     0.016712
      dyz     :     0.022866
      dx2y2   :     0.015834
      dxy     :     0.012195
 85 O s       :     3.190462  s :     3.190462
      pz      :     1.628402  p :     4.509510
      px      :     1.519256
      py      :     1.361852
      dz2     :     0.012174  d :     0.079531
      dxz     :     0.006358
      dyz     :     0.014507
      dx2y2   :     0.022649
      dxy     :     0.023843
      f0      :     0.002075  f :     0.016730
      f+1     :     0.000775
      f-1     :     0.000277
      f+2     :     0.004122
      f-2     :     0.002766
      f+3     :     0.001088
      f-3     :     0.005628
 86 H s       :     0.608334  s :     0.608334
      pz      :     0.134689  p :     0.468022
      px      :     0.213525
      py      :     0.119807
      dz2     :     0.012453  d :     0.099142
      dxz     :     0.023588
      dyz     :     0.011444
      dx2y2   :     0.030373
      dxy     :     0.021284
 87 H s       :     0.620412  s :     0.620412
      pz      :     0.138030  p :     0.443584
      px      :     0.105749
      py      :     0.199805
      dz2     :     0.016756  d :     0.102888
      dxz     :     0.004669
      dyz     :     0.031277
      dx2y2   :     0.020937
      dxy     :     0.029249
 88 O s       :     3.175565  s :     3.175565
      pz      :     1.310638  p :     4.457762
      px      :     1.633860
      py      :     1.513264
      dz2     :     0.022899  d :     0.076905
      dxz     :     0.004543
      dyz     :     0.030664
      dx2y2   :     0.010064
      dxy     :     0.008735
      f0      :     0.004012  f :     0.016871
      f+1     :     0.000642
      f-1     :     0.005229
      f+2     :     0.004001
      f-2     :     0.000938
      f+3     :     0.001134
      f-3     :     0.000914
 89 H s       :     0.619151  s :     0.619151
      pz      :     0.149592  p :     0.378358
      px      :     0.114722
      py      :     0.114044
      dz2     :     0.029051  d :     0.100375
      dxz     :     0.031826
      dyz     :     0.032337
      dx2y2   :     0.003033
      dxy     :     0.004128
 90 H s       :     0.630441  s :     0.630441
      pz      :     0.123115  p :     0.482809
      px      :     0.138967
      py      :     0.220727
      dz2     :     0.023229  d :     0.110321
      dxz     :     0.012785
      dyz     :     0.023678
      dx2y2   :     0.023348
      dxy     :     0.027281
 91 O s       :     3.201891  s :     3.201891
      pz      :     1.311954  p :     4.488928
      px      :     1.600684
      py      :     1.576290
      dz2     :     0.018015  d :     0.093500
      dxz     :     0.020003
      dyz     :     0.034841
      dx2y2   :     0.009144
      dxy     :     0.011497
      f0      :     0.001415  f :     0.016912
      f+1     :     0.001303
      f-1     :     0.006411
      f+2     :     0.002344
      f-2     :     0.003890
      f+3     :     0.000788
      f-3     :     0.000761
 92 H s       :     0.600569  s :     0.600569
      pz      :     0.154589  p :     0.454930
      px      :     0.158742
      py      :     0.141599
      dz2     :     0.023452  d :     0.098631
      dxz     :     0.020789
      dyz     :     0.022982
      dx2y2   :     0.016959
      dxy     :     0.014449
 93 H s       :     0.617942  s :     0.617942
      pz      :     0.132348  p :     0.362242
      px      :     0.101362
      py      :     0.128532
      dz2     :     0.026514  d :     0.094693
      dxz     :     0.023989
      dyz     :     0.028061
      dx2y2   :     0.007767
      dxy     :     0.008363
 94 O s       :     3.153391  s :     3.153391
      pz      :     1.366550  p :     4.415298
      px      :     1.446466
      py      :     1.602282
      dz2     :     0.035068  d :     0.100264
      dxz     :     0.017051
      dyz     :     0.007548
      dx2y2   :     0.027706
      dxy     :     0.012891
      f0      :     0.005825  f :     0.019660
      f+1     :     0.001902
      f-1     :     0.003764
      f+2     :     0.001042
      f-2     :     0.002022
      f+3     :     0.002023
      f-3     :     0.003083
 95 H s       :     0.637011  s :     0.637011
      pz      :     0.174801  p :     0.412524
      px      :     0.104297
      py      :     0.133427
      dz2     :     0.035277  d :     0.113795
      dxz     :     0.034824
      dyz     :     0.038370
      dx2y2   :     0.003095
      dxy     :     0.002230
 96 H s       :     0.617805  s :     0.617805
      pz      :     0.099722  p :     0.418944
      px      :     0.185562
      py      :     0.133660
      dz2     :     0.016070  d :     0.104945
      dxz     :     0.021940
      dyz     :     0.008360
      dx2y2   :     0.030244
      dxy     :     0.028331
 97 O s       :     3.212553  s :     3.212553
      pz      :     1.633552  p :     4.435492
      px      :     1.450832
      py      :     1.351107
      dz2     :     0.021631  d :     0.072604
      dxz     :     0.006467
      dyz     :     0.003257
      dx2y2   :     0.030772
      dxy     :     0.010477
      f0      :     0.001829  f :     0.019370
      f+1     :     0.001927
      f-1     :     0.002001
      f+2     :     0.000663
      f-2     :     0.000353
      f+3     :     0.006395
      f-3     :     0.006201
 98 H s       :     0.614213  s :     0.614213
      pz      :     0.115365  p :     0.382792
      px      :     0.176530
      py      :     0.090897
      dz2     :     0.009884  d :     0.101646
      dxz     :     0.032252
      dyz     :     0.003612
      dx2y2   :     0.031200
      dxy     :     0.024697
 99 H s       :     0.612423  s :     0.612423
      pz      :     0.112603  p :     0.379480
      px      :     0.106494
      py      :     0.160384
      dz2     :     0.008149  d :     0.100151
      dxz     :     0.001753
      dyz     :     0.033368
      dx2y2   :     0.022942
      dxy     :     0.033939
100 O s       :     3.192302  s :     3.192302
      pz      :     1.527073  p :     4.437532
      px      :     1.308735
      py      :     1.601723
      dz2     :     0.014647  d :     0.088558
      dxz     :     0.031455
      dyz     :     0.005159
      dx2y2   :     0.023501
      dxy     :     0.013796
      f0      :     0.002361  f :     0.017174
      f+1     :     0.005447
      f-1     :     0.001095
      f+2     :     0.003113
      f-2     :     0.001093
      f+3     :     0.002478
      f-3     :     0.001586
101 H s       :     0.614050  s :     0.614050
      pz      :     0.110765  p :     0.386887
      px      :     0.167348
      py      :     0.108773
      dz2     :     0.009527  d :     0.094466
      dxz     :     0.028339
      dyz     :     0.005588
      dx2y2   :     0.023081
      dxy     :     0.027930
102 H s       :     0.639767  s :     0.639767
      pz      :     0.167226  p :     0.393679
      px      :     0.106360
      py      :     0.120093
      dz2     :     0.030067  d :     0.105098
      dxz     :     0.024737
      dyz     :     0.022662
      dx2y2   :     0.012678
      dxy     :     0.014954
103 O s       :     3.187241  s :     3.187241
      pz      :     1.607984  p :     4.474380
      px      :     1.570240
      py      :     1.296155
      dz2     :     0.008842  d :     0.084085
      dxz     :     0.009281
      dyz     :     0.021589
      dx2y2   :     0.019929
      dxy     :     0.024443
      f0      :     0.002335  f :     0.016800
      f+1     :     0.000447
      f-1     :     0.000393
      f+2     :     0.003197
      f-2     :     0.005036
      f+3     :     0.003793
      f-3     :     0.001601
104 H s       :     0.596889  s :     0.596889
      pz      :     0.122508  p :     0.457404
      px      :     0.168778
      py      :     0.166118
      dz2     :     0.014474  d :     0.098273
      dxz     :     0.013705
      dyz     :     0.021077
      dx2y2   :     0.025710
      dxy     :     0.023307
105 H s       :     0.636767  s :     0.636767
      pz      :     0.132996  p :     0.390529
      px      :     0.118905
      py      :     0.138628
      dz2     :     0.016885  d :     0.103477
      dxz     :     0.007113
      dyz     :     0.029482
      dx2y2   :     0.020317
      dxy     :     0.029680
106 O s       :     3.173716  s :     3.173716
      pz      :     1.494742  p :     4.438190
      px      :     1.355281
      py      :     1.588167
      dz2     :     0.021355  d :     0.084752
      dxz     :     0.015803
      dyz     :     0.010558
      dx2y2   :     0.025069
      dxy     :     0.011968
      f0      :     0.002313  f :     0.018925
      f+1     :     0.005446
      f-1     :     0.002427
      f+2     :     0.001173
      f-2     :     0.002268
      f+3     :     0.001039
      f-3     :     0.004259
107 H s       :     0.640813  s :     0.640813
      pz      :     0.177257  p :     0.412560
      px      :     0.102370
      py      :     0.132934
      dz2     :     0.038608  d :     0.112780
      dxz     :     0.024447
      dyz     :     0.030912
      dx2y2   :     0.009143
      dxy     :     0.009670
108 H s       :     0.601296  s :     0.601296
      pz      :     0.091268  p :     0.403255
      px      :     0.194425
      py      :     0.117562
      dz2     :     0.007940  d :     0.096899
      dxz     :     0.026813
      dyz     :     0.003389
      dx2y2   :     0.026858
      dxy     :     0.031900
109 O s       :     3.215047  s :     3.215047
      pz      :     1.490547  p :     4.441161
      px      :     1.392057
      py      :     1.558558
      dz2     :     0.015864  d :     0.097666
      dxz     :     0.027675
      dyz     :     0.017538
      dx2y2   :     0.004814
      dxy     :     0.031776
      f0      :     0.000254  f :     0.021402
      f+1     :     0.005224
      f-1     :     0.003739
      f+2     :     0.000476
      f-2     :     0.005860
      f+3     :     0.002355
      f-3     :     0.003494
110 H s       :     0.617427  s :     0.617427
      pz      :     0.096348  p :     0.415252
      px      :     0.159319
      py      :     0.159585
      dz2     :     0.009271  d :     0.099083
      dxz     :     0.018527
      dyz     :     0.012784
      dx2y2   :     0.031658
      dxy     :     0.026844
111 H s       :     0.610047  s :     0.610047
      pz      :     0.123419  p :     0.318030
      px      :     0.091918
      py      :     0.102693
      dz2     :     0.023163  d :     0.082513
      dxz     :     0.017950
      dyz     :     0.016843
      dx2y2   :     0.010679
      dxy     :     0.013878
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 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 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      6.1252     6.0000    -0.1252     3.2651     3.2651    -0.0000
  1 H      0.7083     1.0000     0.2917     0.8797     0.8797    -0.0000
  2 H      0.8180     1.0000     0.1820     0.9707     0.9707    -0.0000
  3 C      6.5016     6.0000    -0.5016     3.7348     3.7348    -0.0000
  4 H      0.8275     1.0000     0.1725     0.9705     0.9705    -0.0000
  5 H      0.8246     1.0000     0.1754     0.9594     0.9594     0.0000
  6 C      6.0554     6.0000    -0.0554     3.3848     3.3848     0.0000
  7 H      0.8127     1.0000     0.1873     0.9443     0.9443     0.0000
  8 H      0.8971     1.0000     0.1029     1.0480     1.0480     0.0000
  9 C      6.4112     6.0000    -0.4112     3.7974     3.7974    -0.0000
 10 H      0.7771     1.0000     0.2229     0.9091     0.9091     0.0000
 11 H      0.8133     1.0000     0.1867     0.9196     0.9196     0.0000
 12 O      8.2849     8.0000    -0.2849     1.6842     1.6842     0.0000
 13 H      0.8669     1.0000     0.1331     1.1152     1.1152     0.0000
 14 O      8.6460     8.0000    -0.6460     1.7760     1.7760    -0.0000
 15 H      0.7055     1.0000     0.2945     0.9224     0.9224     0.0000
 16 O      8.4665     8.0000    -0.4665     1.9814     1.9814     0.0000
 17 H      0.7734     1.0000     0.2266     1.0086     1.0086     0.0000
 18 H      0.7626     1.0000     0.2374     0.9775     0.9775     0.0000
 19 O      8.6629     8.0000    -0.6629     2.1363     2.1363     0.0000
 20 H      0.7088     1.0000     0.2912     0.9385     0.9385    -0.0000
 21 H      0.6587     1.0000     0.3413     0.8896     0.8896    -0.0000
 22 O      8.4753     8.0000    -0.4753     1.9823     1.9823     0.0000
 23 H      0.8296     1.0000     0.1704     1.0409     1.0409     0.0000
 24 H      0.7292     1.0000     0.2708     0.9662     0.9662    -0.0000
 25 O      8.5989     8.0000    -0.5989     2.0665     2.0665     0.0000
 26 H      0.7483     1.0000     0.2517     0.9555     0.9555    -0.0000
 27 H      0.7014     1.0000     0.2986     0.9360     0.9360     0.0000
 28 O      8.5983     8.0000    -0.5983     1.7904     1.7904     0.0000
 29 H      0.7200     1.0000     0.2800     0.9611     0.9611     0.0000
 30 H      0.6611     1.0000     0.3389     0.9150     0.9150     0.0000
 31 O      8.6440     8.0000    -0.6440     1.9388     1.9388     0.0000
 32 H      0.7103     1.0000     0.2897     0.9400     0.9400    -0.0000
 33 H      0.5683     1.0000     0.4317     0.8033     0.8033     0.0000
 34 O      8.5012     8.0000    -0.5012     1.8740     1.8740     0.0000
 35 H      0.7419     1.0000     0.2581     0.9674     0.9674    -0.0000
 36 H      0.7525     1.0000     0.2475     0.9914     0.9914     0.0000
 37 O      8.7309     8.0000    -0.7309     1.8569     1.8569    -0.0000
 38 H      0.6210     1.0000     0.3790     0.8744     0.8744    -0.0000
 39 H      0.6539     1.0000     0.3461     0.8998     0.8998    -0.0000
 40 O      8.4105     8.0000    -0.4105     1.8965     1.8965    -0.0000
 41 H      0.7571     1.0000     0.2429     0.9855     0.9855    -0.0000
 42 H      0.8117     1.0000     0.1883     1.0187     1.0187    -0.0000
 43 O      8.6144     8.0000    -0.6144     1.9532     1.9532    -0.0000
 44 H      0.7164     1.0000     0.2836     0.9808     0.9808     0.0000
 45 H      0.6623     1.0000     0.3377     0.9091     0.9091    -0.0000
 46 O      8.5421     8.0000    -0.5421     1.9886     1.9886     0.0000
 47 H      0.6957     1.0000     0.3043     0.9428     0.9428     0.0000
 48 H      0.7708     1.0000     0.2292     0.9924     0.9924    -0.0000
 49 O      8.6414     8.0000    -0.6414     1.8159     1.8159    -0.0000
 50 H      0.6786     1.0000     0.3214     0.9413     0.9413     0.0000
 51 H      0.7122     1.0000     0.2878     0.9746     0.9746     0.0000
 52 O      8.4899     8.0000    -0.4899     1.9852     1.9852     0.0000
 53 H      0.7349     1.0000     0.2651     0.9941     0.9941     0.0000
 54 H      0.7837     1.0000     0.2163     1.0525     1.0525     0.0000
 55 O      8.6794     8.0000    -0.6794     1.7490     1.7490    -0.0000
 56 H      0.6147     1.0000     0.3853     0.8642     0.8642    -0.0000
 57 H      0.7129     1.0000     0.2871     0.9618     0.9618     0.0000
 58 O      8.5291     8.0000    -0.5291     1.8334     1.8334     0.0000
 59 H      0.7454     1.0000     0.2546     0.9736     0.9736     0.0000
 60 H      0.7372     1.0000     0.2628     0.9650     0.9650     0.0000
 61 O      8.4855     8.0000    -0.4855     2.0581     2.0581    -0.0000
 62 H      0.7872     1.0000     0.2128     1.0052     1.0052    -0.0000
 63 H      0.7139     1.0000     0.2861     0.9475     0.9475    -0.0000
 64 O      8.5263     8.0000    -0.5263     1.9593     1.9593     0.0000
 65 H      0.7135     1.0000     0.2865     0.9485     0.9485     0.0000
 66 H      0.7162     1.0000     0.2838     0.9570     0.9570    -0.0000
 67 O      8.5720     8.0000    -0.5720     1.9253     1.9253     0.0000
 68 H      0.6689     1.0000     0.3311     0.9192     0.9192    -0.0000
 69 H      0.7591     1.0000     0.2409     0.9725     0.9725    -0.0000
 70 O      8.4692     8.0000    -0.4692     2.0194     2.0194    -0.0000
 71 H      0.6979     1.0000     0.3021     1.0057     1.0057     0.0000
 72 H      0.8290     1.0000     0.1710     1.0451     1.0451    -0.0000
 73 O      8.5909     8.0000    -0.5909     1.8702     1.8702     0.0000
 74 H      0.6510     1.0000     0.3490     0.9176     0.9176    -0.0000
 75 H      0.7044     1.0000     0.2956     0.9243     0.9243     0.0000
 76 O      8.5765     8.0000    -0.5765     1.8973     1.8973     0.0000
 77 H      0.7142     1.0000     0.2858     0.9600     0.9600     0.0000
 78 H      0.7059     1.0000     0.2941     0.9292     0.9292    -0.0000
 79 O      8.5308     8.0000    -0.5308     1.8762     1.8762     0.0000
 80 H      0.7906     1.0000     0.2094     0.9881     0.9881     0.0000
 81 H      0.6892     1.0000     0.3108     0.9330     0.9330     0.0000
 82 O      8.5612     8.0000    -0.5612     1.9551     1.9551     0.0000
 83 H      0.7070     1.0000     0.2930     0.9676     0.9676     0.0000
 84 H      0.6949     1.0000     0.3051     0.9562     0.9562    -0.0000
 85 O      8.5715     8.0000    -0.5715     1.9189     1.9189     0.0000
 86 H      0.7319     1.0000     0.2681     1.0049     1.0049    -0.0000
 87 H      0.7444     1.0000     0.2556     0.9835     0.9835     0.0000
 88 O      8.5639     8.0000    -0.5639     1.9599     1.9599    -0.0000
 89 H      0.7003     1.0000     0.2997     0.9429     0.9429     0.0000
 90 H      0.7615     1.0000     0.2385     0.9797     0.9797    -0.0000
 91 O      8.6558     8.0000    -0.6558     1.8243     1.8243    -0.0000
 92 H      0.6884     1.0000     0.3116     0.9619     0.9619     0.0000
 93 H      0.6439     1.0000     0.3561     0.8812     0.8812    -0.0000
 94 O      8.4281     8.0000    -0.4281     2.0134     2.0134    -0.0000
 95 H      0.8191     1.0000     0.1809     1.0207     1.0207     0.0000
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621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9537 B(  0-C ,  2-H ) :   1.0217 B(  0-C ,  3-C ) :   0.7161 
B(  0-C , 14-O ) :   0.7358 B(  0-C , 46-O ) :  -0.1039 B(  3-C ,  4-H ) :   1.0722 
B(  3-C ,  5-H ) :   1.0251 B(  3-C ,  6-C ) :   0.7122 B(  3-C , 76-O ) :  -0.1416 
B(  3-C , 85-O ) :   0.1048 B(  6-C ,  7-H ) :   1.0163 B(  6-C ,  8-H ) :   1.0480 
B(  6-C ,  9-C ) :   0.6693 B(  6-C , 12-O ) :  -0.1946 B(  6-C , 76-O ) :   0.1941 
B(  9-C , 10-H ) :   0.9805 B(  9-C , 11-H ) :   0.9816 B(  9-C , 12-O ) :   0.9613 
B( 12-O , 13-H ) :   0.9865 B( 14-O , 15-H ) :   0.9356 B( 16-O , 17-H ) :   0.9431 
B( 16-O , 18-H ) :   0.9463 B( 19-O , 20-H ) :   0.9011 B( 19-O , 21-H ) :   0.9002 
B( 22-O , 23-H ) :   0.9674 B( 22-O , 24-H ) :   0.9027 B( 25-O , 26-H ) :   0.9429 
B( 25-O , 27-H ) :   0.9352 B( 28-O , 29-H ) :   0.8992 B( 28-O , 30-H ) :   0.8481 
B( 31-O , 32-H ) :   0.8983 B( 31-O , 33-H ) :   0.7812 B( 34-O , 35-H ) :   0.9491 
B( 34-O , 36-H ) :   0.9230 B( 37-O , 38-H ) :   0.8718 B( 37-O , 39-H ) :   0.8510 
B( 40-O , 41-H ) :   0.9430 B( 40-O , 42-H ) :   0.9340 B( 43-O , 44-H ) :   0.9288 
B( 43-O , 45-H ) :   0.9072 B( 46-O , 47-H ) :   0.9169 B( 46-O , 48-H ) :   0.9882 
B( 49-O , 50-H ) :   0.8359 B( 49-O , 51-H ) :   0.9623 B( 52-O , 53-H ) :   0.9845 
B( 52-O , 54-H ) :   0.9801 B( 55-O , 56-H ) :   0.8519 B( 55-O , 57-H ) :   0.8907 
B( 58-O , 59-H ) :   0.9481 B( 58-O , 60-H ) :   0.9002 B( 61-O , 62-H ) :   0.9818 
B( 61-O , 63-H ) :   0.9578 B( 64-O , 65-H ) :   0.9445 B( 64-O , 66-H ) :   0.9509 
B( 67-O , 68-H ) :   0.9125 B( 67-O , 69-H ) :   0.9551 B( 70-O , 71-H ) :   0.9485 
B( 70-O , 72-H ) :   1.0308 B( 73-O , 74-H ) :   0.8989 B( 73-O , 75-H ) :   0.9120 
B( 76-O , 77-H ) :   0.9475 B( 76-O , 78-H ) :   0.8997 B( 79-O , 80-H ) :   0.9657 
B( 79-O , 81-H ) :   0.8749 B( 82-O , 83-H ) :   0.9550 B( 82-O , 84-H ) :   0.9129 
B( 85-O , 86-H ) :   0.9197 B( 85-O , 87-H ) :   0.9671 B( 88-O , 89-H ) :   0.9462 
B( 88-O , 90-H ) :   0.9383 B( 91-O , 92-H ) :   0.8829 B( 91-O , 93-H ) :   0.8674 
B( 94-O , 95-H ) :   0.9936 B( 94-O , 96-H ) :   0.9356 B( 97-O , 98-H ) :   0.9426 
B( 97-O , 99-H ) :   0.9539 B(100-O ,101-H ) :   0.9036 B(100-O ,102-H ) :   0.9805 
B(103-O ,104-H ) :   0.8830 B(103-O ,105-H ) :   0.9415 B(106-O ,107-H ) :   1.0068 
B(106-O ,108-H ) :   0.9190 B(109-O ,110-H ) :   0.9165 B(109-O ,111-H ) :   0.9489 


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

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

Total SCF time: 0 days 0 hours 13 min 14 sec 

Total time                  ....     794.096 sec
Sum of individual times     ....     773.626 sec  ( 97.4%)

Fock matrix formation       ....     696.922 sec  ( 87.8%)
  Split-RI-J                ....      53.902 sec  (  7.7% of F)
  Chain of spheres X        ....     596.312 sec  ( 85.6% of F)
  XC integration            ....      37.595 sec  (  5.4% of F)
    Basis function eval.    ....       6.930 sec  ( 18.4% of XC)
    Density eval.           ....      15.806 sec  ( 42.0% of XC)
    XC-Functional eval.     ....       0.298 sec  (  0.8% of XC)
    XC-Potential eval.      ....       9.623 sec  ( 25.6% of XC)
Diagonalization             ....      12.460 sec  (  1.6%)
Density matrix formation    ....       2.233 sec  (  0.3%)
Population analysis         ....       4.116 sec  (  0.5%)
Initial guess               ....       6.590 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      13.549 sec  (  1.7%)
SOSCF solution              ....      13.085 sec  (  1.6%)
Grid generation             ....      24.670 sec  (  3.1%)

Maximum memory used throughout the entire SCF-calculation: 1226.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2921.004920778135
-------------------------   --------------------



           ************************************************************
           *        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                  ...  625
Basis set dimensions             ... 2784
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 ( 29.7 sec)
RI-J gradient            (SHARK) ... done ( 12.8 sec)
COSX-gradient                    ... done (148.9 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1539 FIXED CARTESIAN COORDINATES
   1   C   :    0.013718478    0.013728872   -0.006295294
   2   H   :   -0.002956655   -0.031917689    0.008490719
   3   H   :   -0.008912190    0.010379592    0.019486568
   4   C   :   -0.043399400    0.015102279   -0.028482525
   5   H   :    0.014217427   -0.005764041    0.009246831
   6   H   :    0.011430258   -0.010347438   -0.016921827
   7   C   :   -0.005198700   -0.039488213   -0.003079116
   8   H   :    0.015526894    0.003641278   -0.007221976
   9   H   :   -0.004059363    0.006972008    0.021563944
  10   C   :   -0.011956641    0.026509585   -0.006398772
  11   H   :   -0.015289561    0.001717592    0.001723593
  12   H   :    0.004193092    0.001137977   -0.015893336
  13   O   :    0.009278970    0.027466683    0.000829818
  14   H   :    0.010227874   -0.024449374    0.023260682
  15   O   :    0.000506421   -0.012025180    0.009205626
  16   H   :    0.014369347    0.018509747   -0.007544563
  17   O   :   -0.013540321   -0.006797394   -0.004442251
  18   H   :    0.004948409    0.010933143    0.009705279
  19   H   :    0.015364630   -0.009539460   -0.010172391
  20   O   :    0.003492024   -0.013356462   -0.016898844
  21   H   :    0.003618010    0.010689803    0.011228153
  22   H   :   -0.005906987    0.003385749    0.005749694
  23   O   :    0.004731444    0.009010418   -0.032769395
  24   H   :    0.011993402   -0.007348982    0.014824212
  25   H   :   -0.014841129   -0.003856702    0.016740993
  26   O   :   -0.023878748    0.036942185    0.008528577
  27   H   :    0.027234251   -0.014151074   -0.005081926
  28   H   :   -0.004202999   -0.016450481   -0.003025427
  29   O   :   -0.030894124    0.007258211    0.016362591
  30   H   :    0.015343848   -0.028960783    0.002704328
  31   H   :    0.010839766    0.015893966   -0.022126971
  32   O   :    0.021709571   -0.060479123   -0.023913540
  33   H   :   -0.028449389    0.017969196    0.012338491
  34   H   :    0.006297127    0.049741398    0.003419539
  35   O   :   -0.013420255    0.003969099   -0.027069989
  36   H   :    0.002739482   -0.002893827    0.030654352
  37   H   :    0.019802006   -0.007016018    0.002835072
  38   O   :   -0.015614263   -0.000443836    0.024529200
  39   H   :    0.004169039   -0.006654449   -0.018298459
  40   H   :   -0.000670511    0.017090463    0.001753708
  41   O   :    0.033019920   -0.040255215    0.049683743
  42   H   :   -0.000276203    0.005548579   -0.016710227
  43   H   :   -0.034628460    0.033941143   -0.035772703
  44   O   :   -0.013661241   -0.025403820    0.041155405
  45   H   :    0.009532800    0.004841564   -0.011855478
  46   H   :   -0.003397914    0.024112316   -0.015398557
  47   O   :    0.031684948   -0.003254329   -0.005795396
  48   H   :   -0.006051302   -0.000868427    0.003207205
  49   H   :   -0.025404314   -0.000628183   -0.002072846
  50   O   :   -0.003093395   -0.019707731   -0.010108833
  51   H   :    0.009418669    0.007360442    0.007081473
  52   H   :    0.002974041    0.014497710    0.007472345
  53   O   :   -0.032842450   -0.040193515    0.013626343
  54   H   :    0.012107796    0.012130590    0.031081605
  55   H   :    0.008275537    0.024480662   -0.035408698
  56   O   :   -0.053524673    0.011770712   -0.017958896
  57   H   :    0.036383365   -0.006226750    0.016556621
  58   H   :    0.005339305    0.002317247   -0.009361679
  59   O   :    0.013091447    0.022075084   -0.019280397
  60   H   :    0.010267569   -0.004656751    0.029820091
  61   H   :   -0.024673872   -0.017943152    0.002675209
  62   O   :   -0.004677546    0.005879736   -0.013938087
  63   H   :    0.007839977   -0.005845433    0.012583491
  64   H   :   -0.010253884   -0.007935400   -0.000789669
  65   O   :    0.001212611   -0.011255831    0.009968641
  66   H   :   -0.000696716   -0.012145002   -0.006685042
  67   H   :    0.005331596    0.014427372    0.006512667
  68   O   :    0.031323999   -0.005046742   -0.026587618
  69   H   :    0.000130257    0.002935589    0.003269783
  70   H   :   -0.026645503   -0.004876540    0.015277962
  71   O   :   -0.007033085    0.037650492   -0.016465664
  72   H   :   -0.004731060   -0.000919817    0.003521929
  73   H   :   -0.005133597   -0.027215879    0.012345127
  74   O   :   -0.011404167    0.039919780    0.006294162
  75   H   :    0.011778773   -0.011049140   -0.022718956
  76   H   :   -0.003288844   -0.012819130    0.018049072
  77   O   :   -0.009085800   -0.014209528   -0.008129393
  78   H   :    0.021621189    0.018071360    0.000392970
  79   H   :   -0.002935729   -0.002731908    0.004496343
  80   O   :   -0.005686246   -0.010275958   -0.006418727
  81   H   :    0.002540323    0.012433118    0.015059464
  82   H   :   -0.000924192    0.008447748   -0.007599746
  83   O   :   -0.004741682   -0.022995242    0.009171966
  84   H   :    0.009914273    0.004473538   -0.001460828
  85   H   :    0.006880518    0.014394223   -0.013879903
  86   O   :    0.010661679    0.020467447   -0.020692140
  87   H   :   -0.004385832    0.002317997    0.002858604
  88   H   :    0.001902142   -0.015758928    0.006685490
  89   O   :    0.013579181    0.036792726    0.015472360
  90   H   :    0.004358740   -0.000494010    0.015435982
  91   H   :   -0.014414632   -0.030560926   -0.021837919
  92   O   :   -0.014498738    0.003134584   -0.025403106
  93   H   :    0.007909353   -0.004893201   -0.005479347
  94   H   :    0.010748294   -0.001695013    0.011079724
  95   O   :    0.008235071   -0.026523999    0.030212968
  96   H   :    0.001271405    0.010168639   -0.050256854
  97   H   :   -0.022291824    0.005491116    0.015310632
  98   O   :   -0.010464496    0.012051676   -0.005193405
  99   H   :   -0.010777592   -0.026919957    0.000574943
 100   H   :    0.013147682    0.016663877    0.001696108
 101   O   :    0.018426545    0.003641283   -0.023635177
 102   H   :   -0.009813360    0.002198817    0.006291361
 103   H   :   -0.007856270    0.002591078    0.017623318
 104   O   :    0.016319989   -0.004101224    0.011680598
 105   H   :   -0.004736563    0.001838566    0.003416857
 106   H   :   -0.003237376   -0.014539463   -0.010846571
 107   O   :   -0.028438646    0.005081180    0.046132619
 108   H   :    0.026384597   -0.011934927   -0.041500490
 109   H   :    0.010208890    0.003551775    0.003026765
 110   O   :   -0.030114525    0.019028879    0.036972237
 111   H   :    0.008690460    0.000743268    0.000530240
 112   H   :    0.024829942   -0.018915532   -0.033375883
 113   Q   :   -0.189340573    0.186139344    0.045521735
 114   Q   :    0.112579227   -0.067957846   -0.304722442
 115   Q   :    0.077089831   -0.119605000    0.244916805
 116   Q   :   -0.087622692    0.212875115   -0.167130523
 117   Q   :    0.087556746   -0.246487657   -0.098509761
 118   Q   :   -0.007877582    0.030950395    0.256373190
 119   Q   :   -0.078108392   -0.255536156   -0.042323617
 120   Q   :    0.013948900    0.091705359    0.265853168
 121   Q   :    0.070426684    0.160176597   -0.213407373
 122   Q   :   -0.227322848   -0.162063776    0.100318984
 123   Q   :    0.133566947   -0.040020438   -0.227334373
 124   Q   :    0.091233541    0.201991834    0.121956272
 125   Q   :   -0.262000949   -0.060622069    0.100858408
 126   Q   :    0.078389734    0.283903829   -0.073668428
 127   Q   :    0.184558471   -0.214086605   -0.037113889
 128   Q   :   -0.046899875    0.302375428   -0.014378464
 129   Q   :    0.131006016   -0.117519961    0.243897504
 130   Q   :   -0.082890868   -0.183408854   -0.221956259
 131   Q   :    0.102971694   -0.093670372   -0.227763085
 132   Q   :   -0.161220296    0.264648474    0.032159163
 133   Q   :    0.056127980   -0.166872323    0.191853733
 134   Q   :    0.124929482   -0.246100377   -0.098676604
 135   Q   :    0.055625825    0.126673429    0.224970369
 136   Q   :   -0.184577759    0.111171532   -0.135771789
 137   Q   :   -0.184052460   -0.057144863   -0.198050080
 138   Q   :    0.161478905   -0.152569649    0.147932429
 139   Q   :    0.020632803    0.204886882    0.046855735
 140   Q   :    0.134657197   -0.056647899    0.229422854
 141   Q   :   -0.131528121    0.242626205   -0.090708486
 142   Q   :   -0.009810010   -0.181060303   -0.146840791
 143   Q   :    0.115111403   -0.057356611   -0.222927553
 144   Q   :    0.095454905    0.197358661    0.198188784
 145   Q   :   -0.203772712   -0.139811295    0.029173604
 146   Q   :    0.224060742    0.148822098   -0.063377782
 147   Q   :   -0.001353767   -0.249785596    0.134980761
 148   Q   :   -0.218053454    0.110079786   -0.075090395
 149   Q   :    0.113843026    0.277190214    0.039862888
 150   Q   :   -0.112887686   -0.078013352   -0.260968218
 151   Q   :   -0.002505880   -0.202625943    0.223594918
 152   Q   :    0.143176628    0.197559595   -0.136688242
 153   Q   :   -0.106627592    0.058237113    0.292882284
 154   Q   :   -0.043229482   -0.266083875   -0.158484333
 155   Q   :   -0.041775418    0.046937179   -0.223593403
 156   Q   :   -0.125155319   -0.135419699    0.178258505
 157   Q   :    0.175525321    0.082936110    0.047823663
 158   Q   :    0.166517915    0.104164909   -0.240478761
 159   Q   :    0.057697152   -0.226146598    0.167905404
 160   Q   :   -0.230102112    0.118103822    0.071869068
 161   Q   :   -0.131663543   -0.099917570    0.249899310
 162   Q   :    0.014381398    0.306540615   -0.048664471
 163   Q   :    0.105996181   -0.203366588   -0.201100392
 164   Q   :   -0.102348420    0.252767076   -0.074764783
 165   Q   :   -0.124268030   -0.215862123    0.095584905
 166   Q   :    0.220890391   -0.036221509   -0.021355774
 167   Q   :   -0.219273642    0.011550345    0.112995559
 168   Q   :    0.259021867   -0.089826253    0.075529618
 169   Q   :   -0.039690197    0.079500579   -0.187261452
 170   Q   :    0.018711138    0.034631018    0.275679125
 171   Q   :    0.213791160   -0.017836059   -0.210371688
 172   Q   :   -0.222164297   -0.020343894   -0.060932751
 173   Q   :   -0.044869369   -0.100465686   -0.232593041
 174   Q   :   -0.104302224    0.196849692    0.113193193
 175   Q   :    0.144149681   -0.101387817    0.122172142
 176   Q   :    0.207903869    0.003585092   -0.135176616
 177   Q   :   -0.101060996    0.168381109    0.134774253
 178   Q   :   -0.110745237   -0.170077755    0.000323356
 179   Q   :    0.176460178    0.160670316   -0.167134445
 180   Q   :   -0.048044116   -0.265465919   -0.063834228
 181   Q   :   -0.132991724    0.104290673    0.223890946
 182   Q   :    0.240030112   -0.053539416    0.180544231
 183   Q   :   -0.154669487   -0.245998370   -0.087113847
 184   Q   :   -0.082459790    0.298487254   -0.092171566
 185   Q   :   -0.035743235   -0.245320305    0.157553929
 186   Q   :    0.094338236   -0.022209233   -0.283263368
 187   Q   :   -0.063818400    0.265332076    0.113352240
 188   Q   :   -0.093174842   -0.080961609    0.245480146
 189   Q   :   -0.168934901   -0.009042197   -0.246724286
 190   Q   :    0.262797789    0.090287589    0.007628464
 191   Q   :   -0.006908660    0.139064683    0.253944246
 192   Q   :    0.006166623   -0.272137638   -0.024652427
 193   Q   :    0.003148316    0.133091591   -0.226654054
 194   Q   :   -0.052293933    0.300323470    0.019176301
 195   Q   :   -0.026511508   -0.159476823    0.185835615
 196   Q   :    0.069672687   -0.131364334   -0.203111245
 197   Q   :   -0.169389528   -0.207564627    0.043883430
 198   Q   :    0.169299108    0.041466014   -0.239400332
 199   Q   :   -0.007792907    0.163703194    0.194274790
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 480   Q   :    0.163667199    0.063140403   -0.210874962
 481   Q   :   -0.115847618   -0.231125219   -0.024335866
 482   Q   :    0.121232007   -0.236826744    0.070066411
 483   Q   :   -0.265243032    0.056653235   -0.017496001
 484   Q   :    0.148872786    0.172274876   -0.049337100
 485   Q   :   -0.011671919    0.226095664    0.215296896
 486   Q   :    0.015594810   -0.273008687    0.045702030
 487   Q   :   -0.003748097    0.054883778   -0.259058152
 488   Q   :    0.106488657    0.205912364    0.068762190
 489   Q   :   -0.169838798   -0.042522733   -0.206151208
 490   Q   :    0.070012858   -0.156973328    0.133336007
 491   Q   :   -0.155721543   -0.239031910    0.053523800
 492   Q   :    0.014871767    0.224758787    0.183783596
 493   Q   :    0.134880772    0.023256065   -0.231504778
 494   Q   :    0.280601284    0.063977617   -0.033251795
 495   Q   :   -0.148003054   -0.158802104   -0.161471206
 496   Q   :   -0.126716579    0.085630194    0.208780608
 497   Q   :   -0.111056632   -0.312384066   -0.014339447
 498   Q   :    0.038135231    0.094996395    0.275760426
 499   Q   :    0.074762971    0.205057059   -0.265409119
 500   Q   :   -0.062609708   -0.276664983    0.115947403
 501   Q   :    0.189643478    0.204909877    0.091451436
 502   Q   :   -0.118405384    0.067098491   -0.206787655
 503   Q   :    0.241767353   -0.138338628   -0.020228692
 504   Q   :   -0.115063681    0.121314546   -0.181235447
 505   Q   :   -0.130086806    0.015424437    0.195455901
 506   Q   :    0.301580075    0.073719584    0.031602599
 507   Q   :   -0.088071694   -0.166018854   -0.281459689
 508   Q   :   -0.214725411    0.086068360    0.252225302
 509   Q   :    0.074947703   -0.142941228    0.278171752
 510   Q   :    0.188305804    0.135602838   -0.148367819
 511   Q   :   -0.271698559   -0.000410012   -0.130149752
 512   Q   :   -0.205007280   -0.018304306    0.098103728
 513   Q   :    0.127068939   -0.166860511   -0.146123613
 514   Q   :    0.088733497    0.183544792    0.050054161
 515   Q   :    0.240846066    0.017739301   -0.115435322
 516   Q   :   -0.151975838   -0.187857531    0.088634523
 517   Q   :   -0.087896239    0.163687308    0.028276617
 518   Q   :   -0.130048827   -0.093995785   -0.188913552
 519   Q   :    0.263362742    0.028586484    0.056956008
 520   Q   :   -0.129297414    0.066418433    0.121678210
 521   Q   :    0.109777337    0.226627375   -0.090321069
 522   Q   :   -0.281646112   -0.051629502   -0.023613697
 523   Q   :    0.171829698   -0.171901212    0.109326729
 524   Q   :    0.005435130   -0.255800515   -0.016118752
 525   Q   :    0.142968242    0.145415596    0.263177990
 526   Q   :   -0.140652551    0.123987997   -0.263227439
 527   Q   :    0.064074535   -0.271171734    0.086310596
 528   Q   :   -0.204570094    0.036389526   -0.175545060
 529   Q   :    0.145520520    0.219032379    0.081866558
 530   Q   :   -0.015041942   -0.241614220   -0.104428366
 531   Q   :    0.217447562    0.197059558   -0.046028863
 532   Q   :   -0.204567954    0.046057929    0.144623506
 533   Q   :   -0.230120037   -0.041730760   -0.147831931
 534   Q   :    0.262776926    0.005982360   -0.096151239
 535   Q   :   -0.029926932    0.031292469    0.250320801
 536   Q   :    0.172961865    0.219544827   -0.138649245
 537   Q   :    0.076780191   -0.120661784    0.250447711
 538   Q   :   -0.239457042   -0.100610996   -0.118430374
 539   Q   :    0.168615964    0.042490022   -0.193949354
 540   Q   :   -0.102290435    0.170039503    0.176390524
 541   Q   :   -0.066825492   -0.207502645    0.010127726
 542   Q   :   -0.170800385    0.240891360   -0.032758148
 543   Q   :    0.053631969   -0.205862290   -0.191574150
 544   Q   :    0.108209317   -0.045487805    0.235019429
 545   Q   :   -0.184632879   -0.163305315   -0.068796589
 546   Q   :    0.132668855    0.043614033    0.212923928
 547   Q   :    0.047580339    0.132071590   -0.143967983
 548   Q   :    0.054687854    0.265385534    0.177767893
 549   Q   :    0.082514872   -0.267689122    0.106822588
 550   Q   :   -0.129463840   -0.005116251   -0.284668931
 551   Q   :    0.289136203    0.065021637   -0.037240956
 552   Q   :   -0.156910770   -0.010814183    0.270956624
 553   Q   :   -0.136506153   -0.050584006   -0.237226947
 554   Q   :    0.255211270   -0.105618985   -0.086352990
 555   Q   :   -0.078966503    0.258815231   -0.006284479
 556   Q   :   -0.158515174   -0.155460333    0.094518240
 557   Q   :   -0.063816714    0.051494366   -0.282639231
 558   Q   :    0.259407268    0.010145576    0.129379178
 559   Q   :   -0.187509540   -0.060484322    0.153744671
 560   Q   :    0.163327452   -0.113728264    0.166477726
 561   Q   :   -0.206984484   -0.139191611   -0.165908376
 562   Q   :    0.026990214    0.249255433    0.001227854
 563   Q   :    0.253112349    0.048365788    0.137077178
 564   Q   :   -0.014471925   -0.035282690   -0.278096543
 565   Q   :   -0.230398381   -0.004078713    0.148114421
 566   Q   :   -0.083409360    0.261923989    0.064841741
 567   Q   :    0.210511387   -0.070609101   -0.127833003
 568   Q   :   -0.136221618   -0.192014448    0.066488707
 569   Q   :    0.023330254    0.159262730   -0.269088572
 570   Q   :    0.078044192    0.115933059    0.236794771
 571   Q   :   -0.104178261   -0.287378521    0.026519146
 572   Q   :    0.316378078   -0.033261316    0.025956001
 573   Q   :   -0.160109482   -0.103986824   -0.213142966
 574   Q   :   -0.160711496    0.135785801    0.186016559
 575   Q   :   -0.074281391   -0.033537326    0.262909372
 576   Q   :    0.064190272   -0.164712782   -0.196101480
 577   Q   :    0.009547128    0.200757843   -0.057841097
 578   Q   :    0.097896199    0.259287877    0.045929560
 579   Q   :    0.077880164   -0.246121246    0.140113682
 580   Q   :   -0.179113169   -0.014277335   -0.177049640
 581   Q   :    0.209300185    0.153443314   -0.063295012
 582   Q   :   -0.022717534   -0.265251027   -0.104031120
 583   Q   :   -0.192063943    0.107475503    0.178539578
 584   Q   :    0.113423038    0.226206766   -0.052774650
 585   Q   :    0.056489764   -0.289853514   -0.148241113
 586   Q   :   -0.166662872    0.056517720    0.201324711
 587   Q   :   -0.184058692   -0.110742328   -0.096201879
 588   Q   :    0.169468111    0.233927220   -0.098261992
 589   Q   :    0.025292229   -0.109835356    0.192868349
 590   Q   :    0.184248447   -0.218049498   -0.112429104
 591   Q   :    0.015817462    0.083240481    0.260088923
 592   Q   :   -0.193513875    0.132810320   -0.157710631
 593   Q   :    0.266341518    0.036663396   -0.021642921
 594   Q   :   -0.171618928   -0.241029499   -0.073017407
 595   Q   :   -0.098495904    0.206591432    0.098428735
 596   Q   :    0.025399501    0.288237275   -0.037608816
 597   Q   :   -0.148413686   -0.184462600   -0.139518654
 598   Q   :    0.125040427   -0.099127530    0.177619177
 599   Q   :   -0.254649301    0.078330139    0.054375149
 600   Q   :    0.080337533   -0.038627690   -0.276073601
 601   Q   :    0.172941447   -0.058475530    0.234698314
 602   Q   :   -0.214899549    0.191867679    0.081274980
 603   Q   :    0.279576802    0.099570788   -0.082305563
 604   Q   :   -0.062831874   -0.292956394    0.000041104
 605   Q   :    0.077500290    0.147668170    0.233399325
 606   Q   :   -0.202537346    0.040997585   -0.145829918
 607   Q   :    0.132078282   -0.190380289   -0.083816044
 608   Q   :   -0.192465321   -0.191575595   -0.032251902
 609   Q   :    0.049416552    0.254956556   -0.160889770
 610   Q   :    0.142205836   -0.059860258    0.186712544
 611   Q   :    0.239899834    0.031869849   -0.148939653
 612   Q   :   -0.265921116   -0.003672471   -0.132963864
 613   Q   :    0.018441906   -0.027277986    0.283097943
 614   Q   :   -0.121793083   -0.182378357    0.134162517
 615   Q   :    0.225418632    0.057451072   -0.049165447
 616   Q   :   -0.106470186    0.142328834   -0.083540991
 617   Q   :    0.192714567   -0.203011351   -0.107474655
 618   Q   :   -0.283644649   -0.004046743   -0.129833036
 619   Q   :    0.078471090    0.196935264    0.228543770
 620   Q   :    0.020464865   -0.019080040   -0.316824574
 621   Q   :    0.216335672    0.104605718    0.136060295
 622   Q   :   -0.240633213   -0.078774422    0.174390302
 623   Q   :    0.222575577   -0.140073995    0.043000672
 624   Q   :   -0.227449444   -0.094957138   -0.129762406
 625   Q   :    0.014364795    0.243988281    0.076850833

Difference to translation invariance:
           :   -0.0001074705   -0.0005509487    0.0004433919

Difference to rotation invariance:
           :    0.0166994450   -0.0077723214   -0.0040952698

Norm of the cartesian gradient     ...    6.3353345381
RMS gradient                       ...    0.1463082840
MAX gradient                       ...    0.3274582424

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

Total SCF gradient time            ...      237.520 sec

One electron gradient       ....      29.731 sec  ( 12.5%)
RI-J Coulomb gradient       ....      12.785 sec  (  5.4%)
COSX gradient               ....     148.909 sec  ( 62.7%)
XC gradient                 ....      19.021 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 897.3 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final060.orca.gbw
Electron density                                ... final060.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (19.144047, 19.861946 20.126350)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.42628       0.32618      -0.92748
Nuclear contribution   :     17.35462      -1.66823      -2.20786
                        -----------------------------------------
Total Dipole Moment    :     16.92833      -1.34205      -3.13534
                        -----------------------------------------
Magnitude (a.u.)       :     17.26847
Magnitude (Debye)      :     43.89296



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001873     0.001427     0.001185 
Rotational constants in MHz :    56.152804    42.782994    35.511223 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :   -10.539008     8.223572   -10.931704 
x,y,z [Debye]:   -26.788028    20.902659   -27.786183 

 

Timings for individual modules:

Sum of individual times         ...     1055.567 sec (=  17.593 min)
GTO integral calculation        ...       14.517 sec (=   0.242 min)   1.4 %
SCF iterations                  ...      798.985 sec (=  13.316 min)  75.7 %
SCF Gradient evaluation         ...      242.065 sec (=   4.034 min)  22.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 17 minutes 43 seconds 782 msec
