
                                 *****************
                                 * 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 = final078.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.07  10.8  12.35  #1
| 28>   H  11.07  11.24  12.55  #2
| 29>   H  9.83  10.3  13.22  #3
| 30>   C  10.2  9.84  11.2  #4
| 31>   H  10.92  9.1  11.46  #5
| 32>   H  9.23  9.34  11.2  #6
| 33>   C  10.48  10.47  9.83  #7
| 34>   H  9.61  11.06  9.42  #8
| 35>   H  10.66  9.63  9.12  #9
| 36>   C  11.72  11.34  9.87  #10
| 37>   H  12.5  10.86  10.37  #11
| 38>   H  11.62  12.29  10.55  #12
| 39>   O  12.22  11.8  8.55  #13
| 40>   H  12.6  12.67  8.57  #14
| 41>   O  9.17  11.91  12.04  #15
| 42>   H  9.29  12.57  12.74  #16
| 43>   O  12.11  8.27  14.35  #17
| 44>   H  12.98  8.66  14.17  #18
| 45>   H  11.53  8.9  14.9  #19
| 46>   O  12.13  15.48  11.4  #20
| 47>   H  11.87  15.61  12.34  #21
| 48>   H  12.78  14.79  11.52  #22
| 49>   O  10.93  12.23  15.1  #23
| 50>   H  11.56  12.12  14.37  #24
| 51>   H  11.27  11.6  15.74  #25
| 52>   O  8.24  14.3  13.65  #26
| 53>   H  7.36  13.88  13.79  #27
| 54>   H  8.28  14.82  12.87  #28
| 55>   O  13.44  14.27  7.67  #29
| 56>   H  13.19  15.19  7.88  #30
| 57>   H  14.44  14.35  7.63  #31
| 58>   O  7.46  8.36  13.52  #32
| 59>   H  7.02  9.16  13.2  #33
| 60>   H  7.66  7.83  12.72  #34
| 61>   O  11.54  16.2  8.59  #35
| 62>   H  11.77  15.73  9.39  #36
| 63>   H  10.84  15.7  8.18  #37
| 64>   O  10.48  6.73  12.79  #38
| 65>   H  10.89  5.85  12.93  #39
| 66>   H  11.05  7.42  13.2  #40
| 67>   O  6.28  10.9  12.57  #41
| 68>   H  5.71  11.38  13.14  #42
| 69>   H  7.06  11.43  12.6  #43
| 70>   O  11.01  9.51  16.55  #44
| 71>   H  11.84  9.11  16.85  #45
| 72>   H  10.37  8.78  16.5  #46
| 73>   O  14.5  16.88  11.32  #47
| 74>   H  13.64  16.44  11.29  #48
| 75>   H  14.69  16.75  12.28  #49
| 76>   O  5.65  13.19  14.28  #50
| 77>   H  5.05  13.75  14.87  #51
| 78>   H  5.39  13.53  13.4  #52
| 79>   O  9.68  14.83  15.9  #53
| 80>   H  10.2  14.06  15.68  #54
| 81>   H  8.97  14.79  15.25  #55
| 82>   O  11.17  10.5  6.44  #56
| 83>   H  10.33  10.97  6.26  #57
| 84>   H  11.58  10.87  7.24  #58
| 85>   O  15.5  10.68  9.2  #59
| 86>   H  14.63  11.05  8.94  #60
| 87>   H  15.37  10.05  9.96  #61
| 88>   O  16.29  14.55  7.61  #62
| 89>   H  16.5  15.34  7.04  #63
| 90>   H  16.39  14.84  8.54  #64
| 91>   O  13.39  7.36  8.85  #65
| 92>   H  14.06  7.62  8.16  #66
| 93>   H  12.58  7.73  8.45  #67
| 94>   O  12.25  12.79  18.12  #68
| 95>   H  11.54  12.09  18.2  #69
| 96>   H  12.9  12.46  17.55  #70
| 97>   O  10.81  16.5  13.9  #71
| 98>   H  10.44  16.03  14.64  #72
| 99>   H  10.1  17.02  13.47  #73
|100>   O  13.45  10.95  13.17  #74
|101>   H  13.83  11.17  14.03  #75
|102>   H  14.07  10.35  12.8  #76
|103>   O  9.87  5.96  9.98  #77
|104>   H  9.85  4.98  10.09  #78
|105>   H  10.04  6.38  10.8  #79
|106>   O  7.71  13.38  10.27  #80
|107>   H  7.34  13.07  9.42  #81
|108>   H  8.33  12.66  10.59  #82
|109>   O  14.99  8.56  14.38  #83
|110>   H  14.98  7.68  14  #84
|111>   H  15.85  8.75  14.73  #85
|112>   O  10.75  7.47  7.71  #86
|113>   H  10.17  8.12  7.26  #87
|114>   H  10.35  7.17  8.56  #88
|115>   O  7.2  7.02  11.1  #89
|116>   H  6.78  7.45  10.34  #90
|117>   H  8.04  6.68  10.74  #91
|118>   O  12.74  15.13  5.16  #92
|119>   H  12.85  14.72  6.01  #93
|120>   H  13.39  14.85  4.61  #94
|121>   O  8.31  11.66  16  #95
|122>   H  9.14  12.22  16  #96
|123>   H  7.69  12.34  15.97  #97
|124>   O  13.81  13.34  11.23  #98
|125>   H  14.68  13.42  10.79  #99
|126>   H  13.88  12.68  11.91  #100
|127>   O  9.12  15.68  10.97  #101
|128>   H  8.77  14.96  10.47  #102
|129>   H  10.04  15.54  10.85  #103
|130>   Q  0.6645  17.19$  9.28$  4.22$
|131>   Q  0.6645  17.69$  10.35$  5.34$
|132>   Q  -1.3290  17.59$  10.01$  4.53$
|133>   Q  0.6645  5.4$  8.29$  15.55$
|134>   Q  0.6645  6.54$  7.54$  14.81$
|135>   Q  -1.3290  5.91$  7.61$  15.35$
|136>   Q  0.6645  13.4$  10.54$  19.9$
|137>   Q  0.6645  14.68$  10.3$  20.51$
|138>   Q  -1.3290  14.23$  10.57$  19.93$
|139>   Q  0.6645  20.37$  12.47$  11.57$
|140>   Q  0.6645  19.53$  11.15$  11.81$
|141>   Q  -1.3290  20.13$  11.75$  11.98$
|142>   Q  0.6645  4.14$  14.92$  3.37$
|143>   Q  0.6645  5.42$  14.5$  2.78$
|144>   Q  -1.3290  4.95$  14.97$  3.29$
|145>   Q  0.6645  12.56$  21.24$  11.46$
|146>   Q  0.6645  12.84$  20.91$  9.93$
|147>   Q  -1.3290  12.77$  21.4$  10.63$
|148>   Q  0.6645  6.51$  3.94$  4.92$
|149>   Q  0.6645  5.81$  5.38$  5.01$
|150>   Q  -1.3290  6.12$  4.6$  5.28$
|151>   Q  0.6645  16.6$  4.52$  14.75$
|152>   Q  0.6645  18.14$  4.68$  14.47$
|153>   Q  -1.3290  17.47$  4.43$  14.91$
|154>   Q  0.6645  2.91$  5.48$  13.51$
|155>   Q  0.6645  2.84$  4.12$  14.39$
|156>   Q  -1.3290  2.57$  4.9$  14.08$
|157>   Q  0.6645  5.15$  7.45$  3.84$
|158>   Q  0.6645  4.13$  7.25$  5.1$
|159>   Q  -1.3290  4.71$  6.99$  4.47$
|160>   Q  0.6645  14.12$  3.14$  12.23$
|161>   Q  0.6645  13.57$  4.13$  11.17$
|162>   Q  -1.3290  14.15$  3.79$  11.72$
|163>   Q  0.6645  13.33$  3.8$  3.71$
|164>   Q  0.6645  12.6$  5.04$  3.25$
|165>   Q  -1.3290  13.16$  4.38$  3.17$
|166>   Q  0.6645  8.29$  9.66$  21.27$
|167>   Q  0.6645  7.53$  10.22$  20.09$
|168>   Q  -1.3290  8.03$  10.27$  20.77$
|169>   Q  0.6645  9.06$  6.37$  14.63$
|170>   Q  0.6645  8.11$  5.16$  15.12$
|171>   Q  -1.3290  8.48$  5.94$  15.13$
|172>   Q  0.6645  11.97$  4.55$  14.65$
|173>   Q  0.6645  12.41$  3.72$  13.56$
|174>   Q  -1.3290  11.88$  4.24$  13.92$
|175>   Q  0.6645  4.46$  16.1$  9.65$
|176>   Q  0.6645  4.09$  15.24$  8.42$
|177>   Q  -1.3290  4.39$  15.93$  8.82$
|178>   Q  0.6645  6.43$  12.93$  17.56$
|179>   Q  0.6645  6.03$  11.57$  17.6$
|180>   Q  -1.3290  5.97$  12.32$  17.33$
|181>   Q  0.6645  11.21$  18.73$  5.31$
|182>   Q  0.6645  10.37$  17.64$  4.65$
|183>   Q  -1.3290  10.52$  18.39$  4.99$
|184>   Q  0.6645  8.91$  1.84$  8.2$
|185>   Q  0.6645  8.22$  2.71$  9.26$
|186>   Q  -1.3290  8.65$  2.54$  8.55$
|187>   Q  0.6645  13.22$  17.04$  5.73$
|188>   Q  0.6645  14.18$  18.05$  5.35$
|189>   Q  -1.3290  13.62$  17.74$  5.85$
|190>   Q  0.6645  10.41$  18.94$  8.33$
|191>   Q  0.6645  10.64$  17.76$  9.27$
|192>   Q  -1.3290  10.59$  18.57$  9.05$
|193>   Q  0.6645  17.41$  3.74$  10.25$
|194>   Q  0.6645  18.04$  5.05$  9.93$
|195>   Q  -1.3290  17.55$  4.37$  9.75$
|196>   Q  0.6645  14.86$  2.47$  10.27$
|197>   Q  0.6645  14.13$  1.14$  10.31$
|198>   Q  -1.3290  14.83$  1.64$  10.19$
|199>   Q  0.6645  11.91$  4.24$  9.82$
|200>   Q  0.6645  12.76$  5.52$  9.43$
|201>   Q  -1.3290  12.59$  4.67$  9.55$
|202>   Q  0.6645  4.74$  9.54$  11.62$
|203>   Q  0.6645  3.87$  10.02$  10.48$
|204>   Q  -1.3290  4.1$  9.48$  11.08$
|205>   Q  0.6645  18.26$  10.25$  10.13$
|206>   Q  0.6645  18.01$  9.3$  11.26$
|207>   Q  -1.3290  18.09$  10.06$  10.93$
|208>   Q  0.6645  17.13$  13.09$  13.97$
|209>   Q  0.6645  16.25$  13.04$  12.68$
|210>   Q  -1.3290  16.62$  13.4$  13.35$
|211>   Q  0.6645  4.99$  16.48$  19.81$
|212>   Q  0.6645  3.82$  15.74$  19.09$
|213>   Q  -1.3290  4.54$  15.81$  19.57$
|214>   Q  0.6645  9.96$  19.91$  10.65$
|215>   Q  0.6645  9.66$  21.28$  10.06$
|216>   Q  -1.3290  9.51$  20.61$  10.55$
|217>   Q  0.6645  16.16$  6.13$  13.31$
|218>   Q  0.6645  15.09$  5.16$  12.91$
|219>   Q  -1.3290  15.44$  5.73$  13.42$
|220>   Q  0.6645  3.68$  10.2$  4.62$
|221>   Q  0.6645  2.31$  9.98$  4.05$
|222>   Q  -1.3290  2.85$  10.21$  4.65$
|223>   Q  0.6645  4.15$  17.94$  14.04$
|224>   Q  0.6645  5.6$  17.87$  14.08$
|225>   Q  -1.3290  4.91$  17.96$  13.69$
|226>   Q  0.6645  7$  6.97$  8.24$
|227>   Q  0.6645  5.44$  6.96$  8.46$
|228>   Q  -1.3290  6.26$  7.25$  8.57$
|229>   Q  0.6645  15.81$  11.69$  1.84$
|230>   Q  0.6645  15.44$  12.79$  0.83$
|231>   Q  -1.3290  15.47$  12.43$  1.61$
|232>   Q  0.6645  18.38$  7.08$  6.82$
|233>   Q  0.6645  17.44$  7.57$  7.64$
|234>   Q  -1.3290  18.16$  7.64$  7.33$
|235>   Q  0.6645  3.14$  4$  8.68$
|236>   Q  0.6645  1.78$  3.61$  8.58$
|237>   Q  -1.3290  2.42$  3.86$  9.03$
|238>   Q  0.6645  14.05$  3.2$  6.14$
|239>   Q  0.6645  13.21$  2.04$  5.51$
|240>   Q  -1.3290  13.73$  2.74$  5.49$
|241>   Q  0.6645  14.83$  2.48$  15.7$
|242>   Q  0.6645  16.02$  1.89$  14.69$
|243>   Q  -1.3290  15.31$  1.88$  15.25$
|244>   Q  0.6645  15.25$  14.65$  19.19$
|245>   Q  0.6645  14.69$  15.84$  18.26$
|246>   Q  -1.3290  15.15$  15.15$  18.46$
|247>   Q  0.6645  2.8$  5.69$  17.62$
|248>   Q  0.6645  4.23$  5.46$  17.2$
|249>   Q  -1.3290  3.61$  5.77$  17.69$
|250>   Q  0.6645  7.05$  18.5$  10.09$
|251>   Q  0.6645  7.89$  17.29$  10.51$
|252>   Q  -1.3290  7.37$  17.96$  10.61$
|253>   Q  0.6645  2.59$  2.78$  11.98$
|254>   Q  0.6645  3.14$  3.27$  10.71$
|255>   Q  -1.3290  3.17$  2.84$  11.42$
|256>   Q  0.6645  0.13$  13.25$  15.82$
|257>   Q  0.6645  1.27$  12.81$  16.79$
|258>   Q  -1.3290  0.72$  12.73$  16.15$
|259>   Q  0.6645  16.03$  16.41$  10.37$
|260>   Q  0.6645  17.38$  16.7$  9.63$
|261>   Q  -1.3290  16.72$  16.2$  9.91$
|262>   Q  0.6645  1.42$  13.45$  14.19$
|263>   Q  0.6645  2.22$  13.68$  12.94$
|264>   Q  -1.3290  1.64$  13.9$  13.54$
|265>   Q  0.6645  5.76$  10.97$  4.85$
|266>   Q  0.6645  5.4$  10.33$  6.25$
|267>   Q  -1.3290  5.45$  10.37$  5.42$
|268>   Q  0.6645  10.53$  3.85$  5.85$
|269>   Q  0.6645  9.21$  3.11$  6.35$
|270>   Q  -1.3290  9.99$  3.19$  5.98$
|271>   Q  0.6645  3.16$  14.73$  16.3$
|272>   Q  0.6645  3.99$  15.68$  15.39$
|273>   Q  -1.3290  3.79$  14.93$  15.74$
|274>   Q  0.6645  12.53$  17.53$  14.77$
|275>   Q  0.6645  13.2$  17.35$  16.23$
|276>   Q  -1.3290  13.17$  17.36$  15.33$
|277>   Q  0.6645  17.28$  12.86$  10.78$
|278>   Q  0.6645  16.12$  12.11$  9.94$
|279>   Q  -1.3290  16.57$  12.8$  10.3$
|280>   Q  0.6645  15.92$  4.43$  8.52$
|281>   Q  0.6645  14.33$  4.49$  8.6$
|282>   Q  -1.3290  15.1$  4.34$  8.26$
|283>   Q  0.6645  8.74$  0.5$  15.79$
|284>   Q  0.6645  9.69$  1.71$  16.18$
|285>   Q  -1.3290  9.11$  1.06$  16.3$
|286>   Q  0.6645  6.36$  11.99$  2.8$
|287>   Q  0.6645  7.42$  12.11$  4.07$
|288>   Q  -1.3290  6.66$  12.14$  3.62$
|289>   Q  0.6645  4.06$  19.69$  12.63$
|290>   Q  0.6645  4.18$  21.07$  12.3$
|291>   Q  -1.3290  3.74$  20.4$  12.45$
|292>   Q  0.6645  16.58$  7.85$  17.33$
|293>   Q  0.6645  16.44$  8.63$  18.58$
|294>   Q  -1.3290  16.25$  8.01$  18.07$
|295>   Q  0.6645  1.96$  11.48$  5.96$
|296>   Q  0.6645  1.03$  12.39$  6.68$
|297>   Q  -1.3290  1.32$  11.66$  6.47$
|298>   Q  0.6645  7.84$  3.79$  16.72$
|299>   Q  0.6645  7.76$  5.21$  17.6$
|300>   Q  -1.3290  7.97$  4.35$  17.38$
|301>   Q  0.6645  8.42$  10.03$  5.16$
|302>   Q  0.6645  7.12$  9.13$  5.11$
|303>   Q  -1.3290  7.95$  9.3$  5.17$
|304>   Q  0.6645  17.86$  15.53$  11.34$
|305>   Q  0.6645  17.86$  14.82$  12.68$
|306>   Q  -1.3290  18.14$  15.35$  12.09$
|307>   Q  0.6645  7.88$  3.1$  3.61$
|308>   Q  0.6645  6.95$  1.89$  3.4$
|309>   Q  -1.3290  7.41$  2.46$  3.84$
|310>   Q  0.6645  19.19$  13.4$  14.99$
|311>   Q  0.6645  19.44$  12.51$  13.68$
|312>   Q  -1.3290  19.06$  12.75$  14.45$
|313>   Q  0.6645  8.74$  12.56$  18.7$
|314>   Q  0.6645  8.38$  13.71$  19.58$
|315>   Q  -1.3290  8.3$  13.24$  18.88$
|316>   Q  0.6645  11.68$  2.61$  16.74$
|317>   Q  0.6645  11.08$  3.91$  17.24$
|318>   Q  -1.3290  11.18$  3.27$  16.71$
|319>   Q  0.6645  3.28$  8.08$  20$
|320>   Q  0.6645  4.13$  7.42$  19.04$
|321>   Q  -1.3290  3.98$  8$  19.6$
|322>   Q  0.6645  10.68$  5.18$  18.96$
|323>   Q  0.6645  9.51$  4.18$  18.65$
|324>   Q  -1.3290  10.2$  4.48$  19.05$
|325>   Q  0.6645  6.76$  9.46$  18.07$
|326>   Q  0.6645  5.52$  9.17$  18.96$
|327>   Q  -1.3290  6.18$  9.63$  18.66$
|328>   Q  0.6645  15.69$  19.38$  3.97$
|329>   Q  0.6645  15.97$  18.14$  3.02$
|330>   Q  -1.3290  15.77$  18.55$  3.75$
|331>   Q  0.6645  19.12$  11.86$  7.74$
|332>   Q  0.6645  20.36$  11.92$  8.26$
|333>   Q  -1.3290  19.73$  12.3$  8$
|334>   Q  0.6645  16.51$  20.16$  6.52$
|335>   Q  0.6645  15.78$  21.5$  6.09$
|336>   Q  -1.3290  16.17$  20.75$  5.98$
|337>   Q  0.6645  4.94$  6.71$  13.91$
|338>   Q  0.6645  4.97$  6.07$  12.43$
|339>   Q  -1.3290  4.6$  6.44$  13.15$
|340>   Q  0.6645  4.95$  10.67$  8.85$
|341>   Q  0.6645  5.72$  9.32$  8.31$
|342>   Q  -1.3290  5.42$  10.16$  8.33$
|343>   Q  0.6645  2.05$  7.21$  5.85$
|344>   Q  0.6645  2.52$  8.62$  6.1$
|345>   Q  -1.3290  2.47$  7.81$  6.24$
|346>   Q  0.6645  11.74$  10.33$  4.79$
|347>   Q  0.6645  12.15$  11.56$  3.73$
|348>   Q  -1.3290  11.9$  10.74$  4$
|349>   Q  0.6645  15.99$  13.85$  16.51$
|350>   Q  0.6645  16.82$  12.68$  17.18$
|351>   Q  -1.3290  16.34$  13.05$  16.56$
|352>   Q  0.6645  8.21$  20.32$  4.51$
|353>   Q  0.6645  9.12$  19.15$  4.07$
|354>   Q  -1.3290  8.47$  19.69$  4.04$
|355>   Q  0.6645  10.44$  9.19$  3.08$
|356>   Q  0.6645  9.16$  8.65$  3.65$
|357>   Q  -1.3290  9.8$  8.67$  3.14$
|358>   Q  0.6645  5.3$  4.33$  7.18$
|359>   Q  0.6645  5.68$  3.66$  8.53$
|360>   Q  -1.3290  5.17$  4.1$  8$
|361>   Q  0.6645  10.5$  16.26$  19.77$
|362>   Q  0.6645  10.87$  17.24$  20.89$
|363>   Q  -1.3290  10.86$  16.5$  20.5$
|364>   Q  0.6645  6.21$  19.89$  17.34$
|365>   Q  0.6645  7.2$  21.01$  17.12$
|366>   Q  -1.3290  6.87$  20.25$  17.01$
|367>   Q  0.6645  11.18$  6.06$  6.64$
|368>   Q  0.6645  12.4$  5.41$  6.11$
|369>   Q  -1.3290  11.58$  5.53$  6.18$
|370>   Q  0.6645  11.16$  10.6$  21.41$
|371>   Q  0.6645  10.97$  9.21$  20.93$
|372>   Q  -1.3290  11.32$  9.95$  20.91$
|373>   Q  0.6645  4$  9.87$  16.41$
|374>   Q  0.6645  4.96$  10.92$  15.79$
|375>   Q  -1.3290  4.64$  10.15$  15.91$
|376>   Q  0.6645  6.96$  17.06$  16.2$
|377>   Q  0.6645  6.98$  18.56$  15.83$
|378>   Q  -1.3290  6.9$  17.72$  15.69$
|379>   Q  0.6645  13.28$  5.82$  18.7$
|380>   Q  0.6645  12.49$  6.71$  17.69$
|381>   Q  -1.3290  12.8$  5.99$  18.01$
|382>   Q  0.6645  5.08$  2.16$  13.97$
|383>   Q  0.6645  4.72$  2.91$  12.66$
|384>   Q  -1.3290  5.12$  2.79$  13.4$
|385>   Q  0.6645  6.06$  3.05$  11.05$
|386>   Q  0.6645  7.18$  2.1$  11.39$
|387>   Q  -1.3290  6.78$  2.69$  10.92$
|388>   Q  0.6645  1.81$  10.05$  17.97$
|389>   Q  0.6645  3.06$  9.92$  18.66$
|390>   Q  -1.3290  2.61$  10.21$  18.09$
|391>   Q  0.6645  3.87$  14.03$  6.88$
|392>   Q  0.6645  2.32$  14.17$  7.43$
|393>   Q  -1.3290  3.14$  13.9$  7.43$
|394>   Q  0.6645  5.38$  5.64$  15.58$
|395>   Q  0.6645  5.02$  4.17$  15.35$
|396>   Q  -1.3290  5.32$  4.82$  15.78$
|397>   Q  0.6645  6.36$  15.49$  18.11$
|398>   Q  0.6645  7.61$  14.93$  17.4$
|399>   Q  -1.3290  6.99$  15.49$  17.52$
|400>   Q  0.6645  3.05$  11.97$  10.21$
|401>   Q  0.6645  3.35$  12.38$  8.76$
|402>   Q  -1.3290  3.45$  11.93$  9.45$
|403>   Q  0.6645  9.93$  17.78$  17.71$
|404>   Q  0.6645  10.11$  16.27$  17.19$
|405>   Q  -1.3290  10.12$  16.93$  17.75$
|406>   Q  0.6645  18$  17.71$  12.5$
|407>   Q  0.6645  17.46$  18.9$  11.85$
|408>   Q  -1.3290  18.03$  18.48$  12.25$
|409>   Q  0.6645  18.86$  16.01$  3.04$
|410>   Q  0.6645  18.23$  14.69$  2.3$
|411>   Q  -1.3290  18.26$  15.51$  2.61$
|412>   Q  0.6645  6.46$  16.17$  8.28$
|413>   Q  0.6645  7.72$  16.47$  7.61$
|414>   Q  -1.3290  7.22$  16$  8.03$
|415>   Q  0.6645  9.78$  17.02$  2.71$
|416>   Q  0.6645  8.39$  16.72$  2.81$
|417>   Q  -1.3290  9.13$  16.75$  3.12$
|418>   Q  0.6645  10.73$  2.95$  13.58$
|419>   Q  0.6645  10.2$  1.45$  13.62$
|420>   Q  -1.3290  10.2$  2.27$  13.36$
|421>   Q  0.6645  16.83$  10.57$  7.48$
|422>   Q  0.6645  18.04$  9.55$  7.41$
|423>   Q  -1.3290  17.63$  10.32$  7.33$
|424>   Q  0.6645  14.51$  8.26$  10.56$
|425>   Q  0.6645  15.46$  8.39$  11.81$
|426>   Q  -1.3290  15.02$  8.67$  11.13$
|427>   Q  0.6645  18.39$  7.61$  15.69$
|428>   Q  0.6645  17.94$  9.05$  15.48$
|429>   Q  -1.3290  17.83$  8.21$  15.54$
|430>   Q  0.6645  10.12$  10.64$  19.43$
|431>   Q  0.6645  10.22$  10.49$  17.98$
|432>   Q  -1.3290  10.09$  10.93$  18.66$
|433>   Q  0.6645  19.04$  11.27$  15.66$
|434>   Q  0.6645  20.23$  10.31$  15.96$
|435>   Q  -1.3290  19.45$  10.64$  16.05$
|436>   Q  0.6645  4.08$  12.84$  11.87$
|437>   Q  0.6645  3.5$  11.69$  12.71$
|438>   Q  -1.3290  3.46$  12.38$  12.22$
|439>   Q  0.6645  11.68$  17.14$  1.84$
|440>   Q  0.6645  11.39$  18.5$  2.36$
|441>   Q  -1.3290  11.26$  17.84$  1.88$
|442>   Q  0.6645  0.03$  10.77$  11.8$
|443>   Q  0.6645  1.44$  10.92$  12.23$
|444>   Q  -1.3290  0.85$  10.7$  11.7$
|445>   Q  0.6645  3.44$  7.97$  9.61$
|446>   Q  0.6645  3.43$  7.46$  8.11$
|447>   Q  -1.3290  3.48$  7.39$  8.96$
|448>   Q  0.6645  13.5$  1.67$  13.92$
|449>   Q  0.6645  12.51$  1.26$  12.76$
|450>   Q  -1.3290  13.1$  1.74$  13.18$
|451>   Q  0.6645  8.69$  14.65$  7.71$
|452>   Q  0.6645  9.51$  14.5$  6.42$
|453>   Q  -1.3290  9.39$  14.64$  7.25$
|454>   Q  0.6645  7.31$  19.39$  7.88$
|455>   Q  0.6645  7.9$  20.09$  9$
|456>   Q  -1.3290  7.27$  19.88$  8.53$
|457>   Q  0.6645  14.86$  16.5$  14.62$
|458>   Q  0.6645  15.67$  15.24$  13.95$
|459>   Q  -1.3290  15.35$  16.06$  14.06$
|460>   Q  0.6645  8.62$  17.81$  20$
|461>   Q  0.6645  8.54$  16.66$  19.17$
|462>   Q  -1.3290  8.28$  17.11$  19.81$
|463>   Q  0.6645  6.72$  7.4$  17.67$
|464>   Q  0.6645  6.64$  6.77$  19.04$
|465>   Q  -1.3290  6.96$  6.89$  18.29$
|466>   Q  0.6645  6.65$  13$  7.36$
|467>   Q  0.6645  6.84$  11.57$  7.88$
|468>   Q  -1.3290  7.06$  12.37$  7.76$
|469>   Q  0.6645  8.8$  5.19$  7.75$
|470>   Q  0.6645  7.38$  5.08$  7.18$
|471>   Q  -1.3290  8.06$  5.47$  7.53$
|472>   Q  0.6645  10.05$  20.35$  17.98$
|473>   Q  0.6645  8.82$  19.78$  17.18$
|474>   Q  -1.3290  9.6$  19.79$  17.47$
|475>   Q  0.6645  14.03$  10.79$  5.12$
|476>   Q  0.6645  15.15$  10$  4.57$
|477>   Q  -1.3290  14.72$  10.37$  5.18$
|478>   Q  0.6645  10.01$  3.16$  2.42$
|479>   Q  0.6645  9.9$  4.75$  2.64$
|480>   Q  -1.3290  9.67$  3.96$  2.33$
|481>   Q  0.6645  5.23$  17.21$  5.7$
|482>   Q  0.6645  5.99$  16.13$  4.87$
|483>   Q  -1.3290  5.89$  16.73$  5.46$
|484>   Q  0.6645  8.67$  15.52$  21.13$
|485>   Q  0.6645  7.6$  14.64$  21.71$
|486>   Q  -1.3290  8.32$  14.79$  21.3$
|487>   Q  0.6645  10.33$  2.56$  11.11$
|488>   Q  0.6645  10.27$  2.71$  9.53$
|489>   Q  -1.3290  10.49$  2.91$  10.34$
|490>   Q  0.6645  12.59$  1$  6.91$
|491>   Q  0.6645  11.14$  1.69$  6.28$
|492>   Q  -1.3290  11.8$  1.09$  6.47$
|493>   Q  0.6645  19.87$  8.12$  8.57$
|494>   Q  0.6645  20.94$  9.22$  9.13$
|495>   Q  -1.3290  20.46$  8.49$  9.12$
|496>   Q  0.6645  3.07$  16.29$  11.5$
|497>   Q  0.6645  4.44$  16.97$  11.89$
|498>   Q  -1.3290  3.92$  16.44$  11.46$
|499>   Q  0.6645  9.62$  8.3$  1.24$
|500>   Q  0.6645  9.61$  7.36$  -0.01$
|501>   Q  -1.3290  9.48$  8.07$  0.41$
|502>   Q  0.6645  20.22$  8.87$  13.81$
|503>   Q  0.6645  20.69$  8.23$  12.5$
|504>   Q  -1.3290  20.16$  8.46$  13.07$
|505>   Q  0.6645  13.66$  12.9$  2.26$
|506>   Q  0.6645  12.26$  12.71$  1.71$
|507>   Q  -1.3290  12.82$  13.03$  2.25$
|508>   Q  0.6645  15.38$  18.55$  10.01$
|509>   Q  0.6645  16$  19.98$  10.31$
|510>   Q  -1.3290  15.99$  19.14$  10.1$
|511>   Q  0.6645  17.14$  17.71$  6.62$
|512>   Q  0.6645  16.8$  17.44$  5.23$
|513>   Q  -1.3290  17.16$  17.23$  5.94$
|514>   Q  0.6645  8.36$  12.08$  6.13$
|515>   Q  0.6645  9.38$  12.44$  4.95$
|516>   Q  -1.3290  8.81$  11.95$  5.4$
|517>   Q  0.6645  13.92$  15.9$  2.14$
|518>   Q  0.6645  12.71$  15.13$  1.7$
|519>   Q  -1.3290  13.23$  15.79$  1.72$
|520>   Q  0.6645  10.77$  14.61$  4.52$
|521>   Q  0.6645  9.35$  14.96$  4.09$
|522>   Q  -1.3290  9.95$  14.58$  4.56$
|523>   Q  0.6645  5.83$  5.29$  10.58$
|524>   Q  0.6645  4.27$  5.78$  10.29$
|525>   Q  -1.3290  4.95$  5.36$  10.67$
|526>   Q  0.6645  10.72$  21.1$  13.42$
|527>   Q  0.6645  12.06$  21.07$  14.2$
|528>   Q  -1.3290  11.55$  21.15$  13.51$
|529>   Q  0.6645  7.4$  17.86$  6.03$
|530>   Q  0.6645  8.74$  18.52$  6.18$
|531>   Q  -1.3290  8.04$  18.19$  6.46$
|532>   Q  0.6645  0.81$  8.73$  11.38$
|533>   Q  0.6645  0.66$  7.33$  10.84$
|534>   Q  -1.3290  0.63$  7.92$  11.43$
|535>   Q  0.6645  3.31$  9.27$  13$
|536>   Q  0.6645  3.95$  9.85$  14.17$
|537>   Q  -1.3290  3.35$  9.81$  13.62$
|538>   Q  0.6645  3.91$  13.19$  17.39$
|539>   Q  0.6645  2.86$  12.27$  18.14$
|540>   Q  -1.3290  3.15$  12.98$  17.77$
|541>   Q  0.6645  6.19$  13.86$  11.12$
|542>   Q  0.6645  4.96$  14.87$  11.47$
|543>   Q  -1.3290  5.44$  14.15$  11.5$
|544>   Q  0.6645  8.07$  8.09$  16.17$
|545>   Q  0.6645  8.3$  9.66$  16.21$
|546>   Q  -1.3290  8.17$  8.87$  16.5$
|547>   Q  0.6645  13.34$  18.7$  7.66$
|548>   Q  0.6645  12.41$  19.04$  8.82$
|549>   Q  -1.3290  13.13$  19.09$  8.39$
|550>   Q  0.6645  14.57$  8.4$  17.45$
|551>   Q  0.6645  13.73$  9.27$  18.29$
|552>   Q  -1.3290  13.88$  8.81$  17.63$
|553>   Q  0.6645  9.99$  12.78$  0.24$
|554>   Q  0.6645  11.43$  13.05$  -0.27$
|555>   Q  -1.3290  10.83$  12.62$  0.2$
|556>   Q  0.6645  11.13$  5.95$  4.4$
|557>   Q  0.6645  10.78$  6.72$  3.18$
|558>   Q  -1.3290  11.17$  6.11$  3.57$
|559>   Q  0.6645  9.42$  7.32$  17.93$
|560>   Q  0.6645  9.65$  6.27$  16.71$
|561>   Q  -1.3290  9.89$  6.79$  17.38$
|562>   Q  0.6645  15$  12.58$  20.36$
|563>   Q  0.6645  14.23$  13.88$  20.83$
|564>   Q  -1.3290  14.94$  13.36$  20.73$
|565>   Q  0.6645  16.33$  15.42$  3.15$
|566>   Q  0.6645  15.64$  14.32$  2.42$
|567>   Q  -1.3290  15.65$  15.04$  2.86$
|568>   Q  0.6645  5.53$  7.9$  1.57$
|569>   Q  0.6645  5.91$  9.3$  1.96$
|570>   Q  -1.3290  5.78$  8.51$  2.11$
|571>   Q  0.6645  5.86$  13.82$  5.24$
|572>   Q  0.6645  6.13$  14.82$  6.35$
|573>   Q  -1.3290  5.79$  14.16$  6.01$
|574>   Q  0.6645  19.45$  14.67$  10.92$
|575>   Q  0.6645  19.57$  13.59$  9.67$
|576>   Q  -1.3290  19.77$  13.99$  10.42$
|577>   Q  0.6645  7.07$  3.09$  14.25$
|578>   Q  0.6645  8.58$  2.97$  14.14$
|579>   Q  -1.3290  7.84$  3.16$  14.55$
|580>   Q  0.6645  18.24$  13.52$  4.31$
|581>   Q  0.6645  18.29$  11.98$  4.04$
|582>   Q  -1.3290  18.52$  12.79$  3.95$
|583>   Q  0.6645  16.95$  19.07$  8.59$
|584>   Q  0.6645  18.35$  19.09$  7.69$
|585>   Q  -1.3290  17.48$  19.04$  7.88$
|586>   Q  0.6645  18.82$  12.74$  18.41$
|587>   Q  0.6645  18.38$  11.38$  17.7$
|588>   Q  -1.3290  18.29$  12.15$  18.13$
|589>   Q  0.6645  0.02$  7.09$  9.21$
|590>   Q  0.6645  1.14$  6.17$  8.95$
|591>   Q  -1.3290  0.4$  6.34$  9.24$
|592>   Q  0.6645  3.64$  18.17$  16.11$
|593>   Q  0.6645  2.36$  17.27$  15.73$
|594>   Q  -1.3290  3.12$  17.66$  15.64$
|595>   Q  0.6645  14.59$  -0.68$  7.93$
|596>   Q  0.6645  14.77$  0.81$  8.34$
|597>   Q  -1.3290  14.45$  0.15$  7.86$
|598>   Q  0.6645  12.14$  17.47$  18.2$
|599>   Q  0.6645  13.43$  18.5$  18.05$
|600>   Q  -1.3290  12.97$  17.74$  18.14$
|601>   Q  0.6645  12.21$  21.58$  16.39$
|602>   Q  0.6645  11.65$  20.19$  16.51$
|603>   Q  -1.3290  12.05$  20.8$  16.14$
|604>   Q  0.6645  14.69$  11.66$  16.28$
|605>   Q  0.6645  13.71$  10.41$  16.31$
|606>   Q  -1.3290  14$  11.22$  16.13$
|607>   Q  0.6645  15.64$  8.14$  2.56$
|608>   Q  0.6645  15.88$  7.29$  3.72$
|609>   Q  -1.3290  15.69$  7.98$  3.33$
|610>   Q  0.6645  8.09$  17.95$  12.35$
|611>   Q  0.6645  7.83$  17.74$  13.92$
|612>   Q  -1.3290  8.26$  17.95$  13.2$
|613>   Q  0.6645  0.9$  17.02$  12.48$
|614>   Q  0.6645  1.39$  15.55$  12.68$
|615>   Q  -1.3290  1.29$  16.27$  12.25$
|616>   Q  0.6645  15.15$  7.99$  6.36$
|617>   Q  0.6645  15.32$  9.23$  7.21$
|618>   Q  -1.3290  15.37$  8.41$  7.05$
|619>   Q  0.6645  19.62$  5.86$  11.64$
|620>   Q  0.6645  19.84$  6.83$  10.4$
|621>   Q  -1.3290  19.48$  6.2$  10.86$
|622>   Q  0.6645  18.51$  15.38$  6.35$
|623>   Q  0.6645  19.01$  14.23$  7.19$
|624>   Q  -1.3290  19.07$  14.78$  6.55$
|625>   Q  0.6645  5.45$  13.68$  20.02$
|626>   Q  0.6645  6.4$  12.53$  19.7$
|627>   Q  -1.3290  5.7$  12.87$  20.04$
|628>   Q  0.6645  8.65$  20.02$  13.54$
|629>   Q  0.6645  8.13$  21.46$  13.56$
|630>   Q  -1.3290  8.65$  20.84$  13.71$
|631>   Q  0.6645  17.39$  10.97$  0.69$
|632>   Q  0.6645  17.66$  10.63$  2.26$
|633>   Q  -1.3290  17.28$  10.55$  1.48$
|634>   Q  0.6645  7.13$  21.1$  11.53$
|635>   Q  0.6645  5.84$  21.86$  11.07$
|636>   Q  -1.3290  6.41$  21.54$  11.63$
|637>   Q  0.6645  15.02$  5.31$  5.21$
|638>   Q  0.6645  14.73$  5.42$  6.74$
|639>   Q  -1.3290  14.58$  5.56$  5.91$
|640>   Q  0.6645  12.37$  13.8$  19.67$
|641>   Q  0.6645  11.92$  14.95$  20.62$
|642>   Q  -1.3290  12.38$  14.27$  20.35$
|643>   Q  0.6645  17.91$  6.9$  11.82$
|644>   Q  0.6645  17.9$  7.64$  13.17$
|645>   Q  -1.3290  17.56$  7.28$  12.51$
|646>   Q  0.6645  14.2$  4.96$  15.1$
|647>   Q  0.6645  13.62$  4.79$  16.43$
|648>   Q  -1.3290  13.85$  4.51$  15.7$
|649> *
|650> 
|651>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.070000   10.800000   12.350000
  H     11.070000   11.240000   12.550000
  H      9.830000   10.300000   13.220000
  C     10.200000    9.840000   11.200000
  H     10.920000    9.100000   11.460000
  H      9.230000    9.340000   11.200000
  C     10.480000   10.470000    9.830000
  H      9.610000   11.060000    9.420000
  H     10.660000    9.630000    9.120000
  C     11.720000   11.340000    9.870000
  H     12.500000   10.860000   10.370000
  H     11.620000   12.290000   10.550000
  O     12.220000   11.800000    8.550000
  H     12.600000   12.670000    8.570000
  O      9.170000   11.910000   12.040000
  H      9.290000   12.570000   12.740000
  O     12.110000    8.270000   14.350000
  H     12.980000    8.660000   14.170000
  H     11.530000    8.900000   14.900000
  O     12.130000   15.480000   11.400000
  H     11.870000   15.610000   12.340000
  H     12.780000   14.790000   11.520000
  O     10.930000   12.230000   15.100000
  H     11.560000   12.120000   14.370000
  H     11.270000   11.600000   15.740000
  O      8.240000   14.300000   13.650000
  H      7.360000   13.880000   13.790000
  H      8.280000   14.820000   12.870000
  O     13.440000   14.270000    7.670000
  H     13.190000   15.190000    7.880000
  H     14.440000   14.350000    7.630000
  O      7.460000    8.360000   13.520000
  H      7.020000    9.160000   13.200000
  H      7.660000    7.830000   12.720000
  O     11.540000   16.200000    8.590000
  H     11.770000   15.730000    9.390000
  H     10.840000   15.700000    8.180000
  O     10.480000    6.730000   12.790000
  H     10.890000    5.850000   12.930000
  H     11.050000    7.420000   13.200000
  O      6.280000   10.900000   12.570000
  H      5.710000   11.380000   13.140000
  H      7.060000   11.430000   12.600000
  O     11.010000    9.510000   16.550000
  H     11.840000    9.110000   16.850000
  H     10.370000    8.780000   16.500000
  O     14.500000   16.880000   11.320000
  H     13.640000   16.440000   11.290000
  H     14.690000   16.750000   12.280000
  O      5.650000   13.190000   14.280000
  H      5.050000   13.750000   14.870000
  H      5.390000   13.530000   13.400000
  O      9.680000   14.830000   15.900000
  H     10.200000   14.060000   15.680000
  H      8.970000   14.790000   15.250000
  O     11.170000   10.500000    6.440000
  H     10.330000   10.970000    6.260000
  H     11.580000   10.870000    7.240000
  O     15.500000   10.680000    9.200000
  H     14.630000   11.050000    8.940000
  H     15.370000   10.050000    9.960000
  O     16.290000   14.550000    7.610000
  H     16.500000   15.340000    7.040000
  H     16.390000   14.840000    8.540000
  O     13.390000    7.360000    8.850000
  H     14.060000    7.620000    8.160000
  H     12.580000    7.730000    8.450000
  O     12.250000   12.790000   18.120000
  H     11.540000   12.090000   18.200000
  H     12.900000   12.460000   17.550000
  O     10.810000   16.500000   13.900000
  H     10.440000   16.030000   14.640000
  H     10.100000   17.020000   13.470000
  O     13.450000   10.950000   13.170000
  H     13.830000   11.170000   14.030000
  H     14.070000   10.350000   12.800000
  O      9.870000    5.960000    9.980000
  H      9.850000    4.980000   10.090000
  H     10.040000    6.380000   10.800000
  O      7.710000   13.380000   10.270000
  H      7.340000   13.070000    9.420000
  H      8.330000   12.660000   10.590000
  O     14.990000    8.560000   14.380000
  H     14.980000    7.680000   14.000000
  H     15.850000    8.750000   14.730000
  O     10.750000    7.470000    7.710000
  H     10.170000    8.120000    7.260000
  H     10.350000    7.170000    8.560000
  O      7.200000    7.020000   11.100000
  H      6.780000    7.450000   10.340000
  H      8.040000    6.680000   10.740000
  O     12.740000   15.130000    5.160000
  H     12.850000   14.720000    6.010000
  H     13.390000   14.850000    4.610000
  O      8.310000   11.660000   16.000000
  H      9.140000   12.220000   16.000000
  H      7.690000   12.340000   15.970000
  O     13.810000   13.340000   11.230000
  H     14.680000   13.420000   10.790000
  H     13.880000   12.680000   11.910000
  O      9.120000   15.680000   10.970000
  H      8.770000   14.960000   10.470000
  H     10.040000   15.540000   10.850000
  Q     17.190000    9.280000    4.220000
  Q     17.690000   10.350000    5.340000
  Q     17.590000   10.010000    4.530000
  Q      5.400000    8.290000   15.550000
  Q      6.540000    7.540000   14.810000
  Q      5.910000    7.610000   15.350000
  Q     13.400000   10.540000   19.900000
  Q     14.680000   10.300000   20.510000
  Q     14.230000   10.570000   19.930000
  Q     20.370000   12.470000   11.570000
  Q     19.530000   11.150000   11.810000
  Q     20.130000   11.750000   11.980000
  Q      4.140000   14.920000    3.370000
  Q      5.420000   14.500000    2.780000
  Q      4.950000   14.970000    3.290000
  Q     12.560000   21.240000   11.460000
  Q     12.840000   20.910000    9.930000
  Q     12.770000   21.400000   10.630000
  Q      6.510000    3.940000    4.920000
  Q      5.810000    5.380000    5.010000
  Q      6.120000    4.600000    5.280000
  Q     16.600000    4.520000   14.750000
  Q     18.140000    4.680000   14.470000
  Q     17.470000    4.430000   14.910000
  Q      2.910000    5.480000   13.510000
  Q      2.840000    4.120000   14.390000
  Q      2.570000    4.900000   14.080000
  Q      5.150000    7.450000    3.840000
  Q      4.130000    7.250000    5.100000
  Q      4.710000    6.990000    4.470000
  Q     14.120000    3.140000   12.230000
  Q     13.570000    4.130000   11.170000
  Q     14.150000    3.790000   11.720000
  Q     13.330000    3.800000    3.710000
  Q     12.600000    5.040000    3.250000
  Q     13.160000    4.380000    3.170000
  Q      8.290000    9.660000   21.270000
  Q      7.530000   10.220000   20.090000
  Q      8.030000   10.270000   20.770000
  Q      9.060000    6.370000   14.630000
  Q      8.110000    5.160000   15.120000
  Q      8.480000    5.940000   15.130000
  Q     11.970000    4.550000   14.650000
  Q     12.410000    3.720000   13.560000
  Q     11.880000    4.240000   13.920000
  Q      4.460000   16.100000    9.650000
  Q      4.090000   15.240000    8.420000
  Q      4.390000   15.930000    8.820000
  Q      6.430000   12.930000   17.560000
  Q      6.030000   11.570000   17.600000
  Q      5.970000   12.320000   17.330000
  Q     11.210000   18.730000    5.310000
  Q     10.370000   17.640000    4.650000
  Q     10.520000   18.390000    4.990000
  Q      8.910000    1.840000    8.200000
  Q      8.220000    2.710000    9.260000
  Q      8.650000    2.540000    8.550000
  Q     13.220000   17.040000    5.730000
  Q     14.180000   18.050000    5.350000
  Q     13.620000   17.740000    5.850000
  Q     10.410000   18.940000    8.330000
  Q     10.640000   17.760000    9.270000
  Q     10.590000   18.570000    9.050000
  Q     17.410000    3.740000   10.250000
  Q     18.040000    5.050000    9.930000
  Q     17.550000    4.370000    9.750000
  Q     14.860000    2.470000   10.270000
  Q     14.130000    1.140000   10.310000
  Q     14.830000    1.640000   10.190000
  Q     11.910000    4.240000    9.820000
  Q     12.760000    5.520000    9.430000
  Q     12.590000    4.670000    9.550000
  Q      4.740000    9.540000   11.620000
  Q      3.870000   10.020000   10.480000
  Q      4.100000    9.480000   11.080000
  Q     18.260000   10.250000   10.130000
  Q     18.010000    9.300000   11.260000
  Q     18.090000   10.060000   10.930000
  Q     17.130000   13.090000   13.970000
  Q     16.250000   13.040000   12.680000
  Q     16.620000   13.400000   13.350000
  Q      4.990000   16.480000   19.810000
  Q      3.820000   15.740000   19.090000
  Q      4.540000   15.810000   19.570000
  Q      9.960000   19.910000   10.650000
  Q      9.660000   21.280000   10.060000
  Q      9.510000   20.610000   10.550000
  Q     16.160000    6.130000   13.310000
  Q     15.090000    5.160000   12.910000
  Q     15.440000    5.730000   13.420000
  Q      3.680000   10.200000    4.620000
  Q      2.310000    9.980000    4.050000
  Q      2.850000   10.210000    4.650000
  Q      4.150000   17.940000   14.040000
  Q      5.600000   17.870000   14.080000
  Q      4.910000   17.960000   13.690000
  Q      7.000000    6.970000    8.240000
  Q      5.440000    6.960000    8.460000
  Q      6.260000    7.250000    8.570000
  Q     15.810000   11.690000    1.840000
  Q     15.440000   12.790000    0.830000
  Q     15.470000   12.430000    1.610000
  Q     18.380000    7.080000    6.820000
  Q     17.440000    7.570000    7.640000
  Q     18.160000    7.640000    7.330000
  Q      3.140000    4.000000    8.680000
  Q      1.780000    3.610000    8.580000
  Q      2.420000    3.860000    9.030000
  Q     14.050000    3.200000    6.140000
  Q     13.210000    2.040000    5.510000
  Q     13.730000    2.740000    5.490000
  Q     14.830000    2.480000   15.700000
  Q     16.020000    1.890000   14.690000
  Q     15.310000    1.880000   15.250000
  Q     15.250000   14.650000   19.190000
  Q     14.690000   15.840000   18.260000
  Q     15.150000   15.150000   18.460000
  Q      2.800000    5.690000   17.620000
  Q      4.230000    5.460000   17.200000
  Q      3.610000    5.770000   17.690000
  Q      7.050000   18.500000   10.090000
  Q      7.890000   17.290000   10.510000
  Q      7.370000   17.960000   10.610000
  Q      2.590000    2.780000   11.980000
  Q      3.140000    3.270000   10.710000
  Q      3.170000    2.840000   11.420000
  Q      0.130000   13.250000   15.820000
  Q      1.270000   12.810000   16.790000
  Q      0.720000   12.730000   16.150000
  Q     16.030000   16.410000   10.370000
  Q     17.380000   16.700000    9.630000
  Q     16.720000   16.200000    9.910000
  Q      1.420000   13.450000   14.190000
  Q      2.220000   13.680000   12.940000
  Q      1.640000   13.900000   13.540000
  Q      5.760000   10.970000    4.850000
  Q      5.400000   10.330000    6.250000
  Q      5.450000   10.370000    5.420000
  Q     10.530000    3.850000    5.850000
  Q      9.210000    3.110000    6.350000
  Q      9.990000    3.190000    5.980000
  Q      3.160000   14.730000   16.300000
  Q      3.990000   15.680000   15.390000
  Q      3.790000   14.930000   15.740000
  Q     12.530000   17.530000   14.770000
  Q     13.200000   17.350000   16.230000
  Q     13.170000   17.360000   15.330000
  Q     17.280000   12.860000   10.780000
  Q     16.120000   12.110000    9.940000
  Q     16.570000   12.800000   10.300000
  Q     15.920000    4.430000    8.520000
  Q     14.330000    4.490000    8.600000
  Q     15.100000    4.340000    8.260000
  Q      8.740000    0.500000   15.790000
  Q      9.690000    1.710000   16.180000
  Q      9.110000    1.060000   16.300000
  Q      6.360000   11.990000    2.800000
  Q      7.420000   12.110000    4.070000
  Q      6.660000   12.140000    3.620000
  Q      4.060000   19.690000   12.630000
  Q      4.180000   21.070000   12.300000
  Q      3.740000   20.400000   12.450000
  Q     16.580000    7.850000   17.330000
  Q     16.440000    8.630000   18.580000
  Q     16.250000    8.010000   18.070000
  Q      1.960000   11.480000    5.960000
  Q      1.030000   12.390000    6.680000
  Q      1.320000   11.660000    6.470000
  Q      7.840000    3.790000   16.720000
  Q      7.760000    5.210000   17.600000
  Q      7.970000    4.350000   17.380000
  Q      8.420000   10.030000    5.160000
  Q      7.120000    9.130000    5.110000
  Q      7.950000    9.300000    5.170000
  Q     17.860000   15.530000   11.340000
  Q     17.860000   14.820000   12.680000
  Q     18.140000   15.350000   12.090000
  Q      7.880000    3.100000    3.610000
  Q      6.950000    1.890000    3.400000
  Q      7.410000    2.460000    3.840000
  Q     19.190000   13.400000   14.990000
  Q     19.440000   12.510000   13.680000
  Q     19.060000   12.750000   14.450000
  Q      8.740000   12.560000   18.700000
  Q      8.380000   13.710000   19.580000
  Q      8.300000   13.240000   18.880000
  Q     11.680000    2.610000   16.740000
  Q     11.080000    3.910000   17.240000
  Q     11.180000    3.270000   16.710000
  Q      3.280000    8.080000   20.000000
  Q      4.130000    7.420000   19.040000
  Q      3.980000    8.000000   19.600000
  Q     10.680000    5.180000   18.960000
  Q      9.510000    4.180000   18.650000
  Q     10.200000    4.480000   19.050000
  Q      6.760000    9.460000   18.070000
  Q      5.520000    9.170000   18.960000
  Q      6.180000    9.630000   18.660000
  Q     15.690000   19.380000    3.970000
  Q     15.970000   18.140000    3.020000
  Q     15.770000   18.550000    3.750000
  Q     19.120000   11.860000    7.740000
  Q     20.360000   11.920000    8.260000
  Q     19.730000   12.300000    8.000000
  Q     16.510000   20.160000    6.520000
  Q     15.780000   21.500000    6.090000
  Q     16.170000   20.750000    5.980000
  Q      4.940000    6.710000   13.910000
  Q      4.970000    6.070000   12.430000
  Q      4.600000    6.440000   13.150000
  Q      4.950000   10.670000    8.850000
  Q      5.720000    9.320000    8.310000
  Q      5.420000   10.160000    8.330000
  Q      2.050000    7.210000    5.850000
  Q      2.520000    8.620000    6.100000
  Q      2.470000    7.810000    6.240000
  Q     11.740000   10.330000    4.790000
  Q     12.150000   11.560000    3.730000
  Q     11.900000   10.740000    4.000000
  Q     15.990000   13.850000   16.510000
  Q     16.820000   12.680000   17.180000
  Q     16.340000   13.050000   16.560000
  Q      8.210000   20.320000    4.510000
  Q      9.120000   19.150000    4.070000
  Q      8.470000   19.690000    4.040000
  Q     10.440000    9.190000    3.080000
  Q      9.160000    8.650000    3.650000
  Q      9.800000    8.670000    3.140000
  Q      5.300000    4.330000    7.180000
  Q      5.680000    3.660000    8.530000
  Q      5.170000    4.100000    8.000000
  Q     10.500000   16.260000   19.770000
  Q     10.870000   17.240000   20.890000
  Q     10.860000   16.500000   20.500000
  Q      6.210000   19.890000   17.340000
  Q      7.200000   21.010000   17.120000
  Q      6.870000   20.250000   17.010000
  Q     11.180000    6.060000    6.640000
  Q     12.400000    5.410000    6.110000
  Q     11.580000    5.530000    6.180000
  Q     11.160000   10.600000   21.410000
  Q     10.970000    9.210000   20.930000
  Q     11.320000    9.950000   20.910000
  Q      4.000000    9.870000   16.410000
  Q      4.960000   10.920000   15.790000
  Q      4.640000   10.150000   15.910000
  Q      6.960000   17.060000   16.200000
  Q      6.980000   18.560000   15.830000
  Q      6.900000   17.720000   15.690000
  Q     13.280000    5.820000   18.700000
  Q     12.490000    6.710000   17.690000
  Q     12.800000    5.990000   18.010000
  Q      5.080000    2.160000   13.970000
  Q      4.720000    2.910000   12.660000
  Q      5.120000    2.790000   13.400000
  Q      6.060000    3.050000   11.050000
  Q      7.180000    2.100000   11.390000
  Q      6.780000    2.690000   10.920000
  Q      1.810000   10.050000   17.970000
  Q      3.060000    9.920000   18.660000
  Q      2.610000   10.210000   18.090000
  Q      3.870000   14.030000    6.880000
  Q      2.320000   14.170000    7.430000
  Q      3.140000   13.900000    7.430000
  Q      5.380000    5.640000   15.580000
  Q      5.020000    4.170000   15.350000
  Q      5.320000    4.820000   15.780000
  Q      6.360000   15.490000   18.110000
  Q      7.610000   14.930000   17.400000
  Q      6.990000   15.490000   17.520000
  Q      3.050000   11.970000   10.210000
  Q      3.350000   12.380000    8.760000
  Q      3.450000   11.930000    9.450000
  Q      9.930000   17.780000   17.710000
  Q     10.110000   16.270000   17.190000
  Q     10.120000   16.930000   17.750000
  Q     18.000000   17.710000   12.500000
  Q     17.460000   18.900000   11.850000
  Q     18.030000   18.480000   12.250000
  Q     18.860000   16.010000    3.040000
  Q     18.230000   14.690000    2.300000
  Q     18.260000   15.510000    2.610000
  Q      6.460000   16.170000    8.280000
  Q      7.720000   16.470000    7.610000
  Q      7.220000   16.000000    8.030000
  Q      9.780000   17.020000    2.710000
  Q      8.390000   16.720000    2.810000
  Q      9.130000   16.750000    3.120000
  Q     10.730000    2.950000   13.580000
  Q     10.200000    1.450000   13.620000
  Q     10.200000    2.270000   13.360000
  Q     16.830000   10.570000    7.480000
  Q     18.040000    9.550000    7.410000
  Q     17.630000   10.320000    7.330000
  Q     14.510000    8.260000   10.560000
  Q     15.460000    8.390000   11.810000
  Q     15.020000    8.670000   11.130000
  Q     18.390000    7.610000   15.690000
  Q     17.940000    9.050000   15.480000
  Q     17.830000    8.210000   15.540000
  Q     10.120000   10.640000   19.430000
  Q     10.220000   10.490000   17.980000
  Q     10.090000   10.930000   18.660000
  Q     19.040000   11.270000   15.660000
  Q     20.230000   10.310000   15.960000
  Q     19.450000   10.640000   16.050000
  Q      4.080000   12.840000   11.870000
  Q      3.500000   11.690000   12.710000
  Q      3.460000   12.380000   12.220000
  Q     11.680000   17.140000    1.840000
  Q     11.390000   18.500000    2.360000
  Q     11.260000   17.840000    1.880000
  Q      0.030000   10.770000   11.800000
  Q      1.440000   10.920000   12.230000
  Q      0.850000   10.700000   11.700000
  Q      3.440000    7.970000    9.610000
  Q      3.430000    7.460000    8.110000
  Q      3.480000    7.390000    8.960000
  Q     13.500000    1.670000   13.920000
  Q     12.510000    1.260000   12.760000
  Q     13.100000    1.740000   13.180000
  Q      8.690000   14.650000    7.710000
  Q      9.510000   14.500000    6.420000
  Q      9.390000   14.640000    7.250000
  Q      7.310000   19.390000    7.880000
  Q      7.900000   20.090000    9.000000
  Q      7.270000   19.880000    8.530000
  Q     14.860000   16.500000   14.620000
  Q     15.670000   15.240000   13.950000
  Q     15.350000   16.060000   14.060000
  Q      8.620000   17.810000   20.000000
  Q      8.540000   16.660000   19.170000
  Q      8.280000   17.110000   19.810000
  Q      6.720000    7.400000   17.670000
  Q      6.640000    6.770000   19.040000
  Q      6.960000    6.890000   18.290000
  Q      6.650000   13.000000    7.360000
  Q      6.840000   11.570000    7.880000
  Q      7.060000   12.370000    7.760000
  Q      8.800000    5.190000    7.750000
  Q      7.380000    5.080000    7.180000
  Q      8.060000    5.470000    7.530000
  Q     10.050000   20.350000   17.980000
  Q      8.820000   19.780000   17.180000
  Q      9.600000   19.790000   17.470000
  Q     14.030000   10.790000    5.120000
  Q     15.150000   10.000000    4.570000
  Q     14.720000   10.370000    5.180000
  Q     10.010000    3.160000    2.420000
  Q      9.900000    4.750000    2.640000
  Q      9.670000    3.960000    2.330000
  Q      5.230000   17.210000    5.700000
  Q      5.990000   16.130000    4.870000
  Q      5.890000   16.730000    5.460000
  Q      8.670000   15.520000   21.130000
  Q      7.600000   14.640000   21.710000
  Q      8.320000   14.790000   21.300000
  Q     10.330000    2.560000   11.110000
  Q     10.270000    2.710000    9.530000
  Q     10.490000    2.910000   10.340000
  Q     12.590000    1.000000    6.910000
  Q     11.140000    1.690000    6.280000
  Q     11.800000    1.090000    6.470000
  Q     19.870000    8.120000    8.570000
  Q     20.940000    9.220000    9.130000
  Q     20.460000    8.490000    9.120000
  Q      3.070000   16.290000   11.500000
  Q      4.440000   16.970000   11.890000
  Q      3.920000   16.440000   11.460000
  Q      9.620000    8.300000    1.240000
  Q      9.610000    7.360000   -0.010000
  Q      9.480000    8.070000    0.410000
  Q     20.220000    8.870000   13.810000
  Q     20.690000    8.230000   12.500000
  Q     20.160000    8.460000   13.070000
  Q     13.660000   12.900000    2.260000
  Q     12.260000   12.710000    1.710000
  Q     12.820000   13.030000    2.250000
  Q     15.380000   18.550000   10.010000
  Q     16.000000   19.980000   10.310000
  Q     15.990000   19.140000   10.100000
  Q     17.140000   17.710000    6.620000
  Q     16.800000   17.440000    5.230000
  Q     17.160000   17.230000    5.940000
  Q      8.360000   12.080000    6.130000
  Q      9.380000   12.440000    4.950000
  Q      8.810000   11.950000    5.400000
  Q     13.920000   15.900000    2.140000
  Q     12.710000   15.130000    1.700000
  Q     13.230000   15.790000    1.720000
  Q     10.770000   14.610000    4.520000
  Q      9.350000   14.960000    4.090000
  Q      9.950000   14.580000    4.560000
  Q      5.830000    5.290000   10.580000
  Q      4.270000    5.780000   10.290000
  Q      4.950000    5.360000   10.670000
  Q     10.720000   21.100000   13.420000
  Q     12.060000   21.070000   14.200000
  Q     11.550000   21.150000   13.510000
  Q      7.400000   17.860000    6.030000
  Q      8.740000   18.520000    6.180000
  Q      8.040000   18.190000    6.460000
  Q      0.810000    8.730000   11.380000
  Q      0.660000    7.330000   10.840000
  Q      0.630000    7.920000   11.430000
  Q      3.310000    9.270000   13.000000
  Q      3.950000    9.850000   14.170000
  Q      3.350000    9.810000   13.620000
  Q      3.910000   13.190000   17.390000
  Q      2.860000   12.270000   18.140000
  Q      3.150000   12.980000   17.770000
  Q      6.190000   13.860000   11.120000
  Q      4.960000   14.870000   11.470000
  Q      5.440000   14.150000   11.500000
  Q      8.070000    8.090000   16.170000
  Q      8.300000    9.660000   16.210000
  Q      8.170000    8.870000   16.500000
  Q     13.340000   18.700000    7.660000
  Q     12.410000   19.040000    8.820000
  Q     13.130000   19.090000    8.390000
  Q     14.570000    8.400000   17.450000
  Q     13.730000    9.270000   18.290000
  Q     13.880000    8.810000   17.630000
  Q      9.990000   12.780000    0.240000
  Q     11.430000   13.050000   -0.270000
  Q     10.830000   12.620000    0.200000
  Q     11.130000    5.950000    4.400000
  Q     10.780000    6.720000    3.180000
  Q     11.170000    6.110000    3.570000
  Q      9.420000    7.320000   17.930000
  Q      9.650000    6.270000   16.710000
  Q      9.890000    6.790000   17.380000
  Q     15.000000   12.580000   20.360000
  Q     14.230000   13.880000   20.830000
  Q     14.940000   13.360000   20.730000
  Q     16.330000   15.420000    3.150000
  Q     15.640000   14.320000    2.420000
  Q     15.650000   15.040000    2.860000
  Q      5.530000    7.900000    1.570000
  Q      5.910000    9.300000    1.960000
  Q      5.780000    8.510000    2.110000
  Q      5.860000   13.820000    5.240000
  Q      6.130000   14.820000    6.350000
  Q      5.790000   14.160000    6.010000
  Q     19.450000   14.670000   10.920000
  Q     19.570000   13.590000    9.670000
  Q     19.770000   13.990000   10.420000
  Q      7.070000    3.090000   14.250000
  Q      8.580000    2.970000   14.140000
  Q      7.840000    3.160000   14.550000
  Q     18.240000   13.520000    4.310000
  Q     18.290000   11.980000    4.040000
  Q     18.520000   12.790000    3.950000
  Q     16.950000   19.070000    8.590000
  Q     18.350000   19.090000    7.690000
  Q     17.480000   19.040000    7.880000
  Q     18.820000   12.740000   18.410000
  Q     18.380000   11.380000   17.700000
  Q     18.290000   12.150000   18.130000
  Q      0.020000    7.090000    9.210000
  Q      1.140000    6.170000    8.950000
  Q      0.400000    6.340000    9.240000
  Q      3.640000   18.170000   16.110000
  Q      2.360000   17.270000   15.730000
  Q      3.120000   17.660000   15.640000
  Q     14.590000   -0.680000    7.930000
  Q     14.770000    0.810000    8.340000
  Q     14.450000    0.150000    7.860000
  Q     12.140000   17.470000   18.200000
  Q     13.430000   18.500000   18.050000
  Q     12.970000   17.740000   18.140000
  Q     12.210000   21.580000   16.390000
  Q     11.650000   20.190000   16.510000
  Q     12.050000   20.800000   16.140000
  Q     14.690000   11.660000   16.280000
  Q     13.710000   10.410000   16.310000
  Q     14.000000   11.220000   16.130000
  Q     15.640000    8.140000    2.560000
  Q     15.880000    7.290000    3.720000
  Q     15.690000    7.980000    3.330000
  Q      8.090000   17.950000   12.350000
  Q      7.830000   17.740000   13.920000
  Q      8.260000   17.950000   13.200000
  Q      0.900000   17.020000   12.480000
  Q      1.390000   15.550000   12.680000
  Q      1.290000   16.270000   12.250000
  Q     15.150000    7.990000    6.360000
  Q     15.320000    9.230000    7.210000
  Q     15.370000    8.410000    7.050000
  Q     19.620000    5.860000   11.640000
  Q     19.840000    6.830000   10.400000
  Q     19.480000    6.200000   10.860000
  Q     18.510000   15.380000    6.350000
  Q     19.010000   14.230000    7.190000
  Q     19.070000   14.780000    6.550000
  Q      5.450000   13.680000   20.020000
  Q      6.400000   12.530000   19.700000
  Q      5.700000   12.870000   20.040000
  Q      8.650000   20.020000   13.540000
  Q      8.130000   21.460000   13.560000
  Q      8.650000   20.840000   13.710000
  Q     17.390000   10.970000    0.690000
  Q     17.660000   10.630000    2.260000
  Q     17.280000   10.550000    1.480000
  Q      7.130000   21.100000   11.530000
  Q      5.840000   21.860000   11.070000
  Q      6.410000   21.540000   11.630000
  Q     15.020000    5.310000    5.210000
  Q     14.730000    5.420000    6.740000
  Q     14.580000    5.560000    5.910000
  Q     12.370000   13.800000   19.670000
  Q     11.920000   14.950000   20.620000
  Q     12.380000   14.270000   20.350000
  Q     17.910000    6.900000   11.820000
  Q     17.900000    7.640000   13.170000
  Q     17.560000    7.280000   12.510000
  Q     14.200000    4.960000   15.100000
  Q     13.620000    4.790000   16.430000
  Q     13.850000    4.510000   15.700000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   19.029542   20.409042   23.338118
   1 H     1.0000    0     1.008   20.919268   21.240522   23.716063
   2 H     1.0000    0     1.008   18.576008   19.464179   24.982179
   3 C     6.0000    0    12.011   19.275207   18.594905   21.164933
   4 H     1.0000    0     1.008   20.635809   17.196508   21.656261
   5 H     1.0000    0     1.008   17.442172   17.650042   21.164933
   6 C     6.0000    0    12.011   19.804330   19.785433   18.576008
   7 H     1.0000    0     1.008   18.160268   20.900371   17.801220
   8 H     1.0000    0     1.008   20.144481   18.198063   17.234302
   9 C     6.0000    0    12.011   22.147590   21.429494   18.651597
  10 H     1.0000    0     1.008   23.621577   20.522426   19.596460
  11 H     1.0000    0     1.008   21.958618   23.224734   19.936611
  12 O     8.0000    0    15.999   23.092453   22.298768   16.157158
  13 H     1.0000    0     1.008   23.810549   23.942830   16.194953
  14 O     8.0000    0    15.999   17.328789   22.506638   22.752303
  15 H     1.0000    0     1.008   17.555556   23.753858   24.075111
  16 O     8.0000    0    15.999   22.884583   15.628035   27.117570
  17 H     1.0000    0     1.008   24.528645   16.365028   26.777419
  18 H     1.0000    0     1.008   21.788542   16.818563   28.156919
  19 O     8.0000    0    15.999   22.922378   29.252961   21.542878
  20 H     1.0000    0     1.008   22.431049   29.498625   23.319220
  21 H     1.0000    0     1.008   24.150700   27.949050   21.769645
  22 O     8.0000    0    15.999   20.654707   23.111351   28.534865
  23 H     1.0000    0     1.008   21.845234   22.903481   27.155365
  24 H     1.0000    0     1.008   21.297214   21.920823   29.744289
  25 O     8.0000    0    15.999   15.571343   27.023084   25.794762
  26 H     1.0000    0     1.008   13.908384   26.229399   26.059323
  27 H     1.0000    0     1.008   15.646932   28.005741   24.320775
  28 O     8.0000    0    15.999   25.397919   26.966392   14.494199
  29 H     1.0000    0     1.008   24.925488   28.704940   14.891042
  30 H     1.0000    0     1.008   27.287645   27.117570   14.418610
  31 O     8.0000    0    15.999   14.097357   15.798110   25.549097
  32 H     1.0000    0     1.008   13.265877   17.309891   24.944385
  33 H     1.0000    0     1.008   14.475302   14.796556   24.037316
  34 O     8.0000    0    15.999   21.807440   30.613563   16.232747
  35 H     1.0000    0     1.008   22.242077   29.725392   17.744528
  36 H     1.0000    0     1.008   20.484631   29.668700   15.457960
  37 O     8.0000    0    15.999   19.804330   12.717857   24.169597
  38 H     1.0000    0     1.008   20.579118   11.054898   24.434159
  39 H     1.0000    0     1.008   20.881474   14.021768   24.944385
  40 O     8.0000    0    15.999   11.867480   20.598015   23.753858
  41 H     1.0000    0     1.008   10.790336   21.505083   24.831001
  42 H     1.0000    0     1.008   13.341467   21.599570   23.810549
  43 O     8.0000    0    15.999   20.805885   17.971296   31.274968
  44 H     1.0000    0     1.008   22.374357   17.215405   31.841885
  45 H     1.0000    0     1.008   19.596460   16.591795   31.180481
  46 O     8.0000    0    15.999   27.401029   31.898577   21.391700
  47 H     1.0000    0     1.008   25.775864   31.067098   21.335008
  48 H     1.0000    0     1.008   27.760077   31.652913   23.205837
  49 O     8.0000    0    15.999   10.676953   24.925488   26.985289
  50 H     1.0000    0     1.008    9.543117   25.983734   28.100228
  51 H     1.0000    0     1.008   10.185624   25.567995   25.322330
  52 O     8.0000    0    15.999   18.292549   28.024639   30.046646
  53 H     1.0000    0     1.008   19.275207   26.569549   29.630906
  54 H     1.0000    0     1.008   16.950843   27.949050   28.818324
  55 O     8.0000    0    15.999   21.108241   19.842124   12.169836
  56 H     1.0000    0     1.008   19.520871   20.730296   11.829686
  57 H     1.0000    0     1.008   21.883029   20.541323   13.681617
  58 O     8.0000    0    15.999   29.290755   20.182275   17.385480
  59 H     1.0000    0     1.008   27.646693   20.881474   16.894152
  60 H     1.0000    0     1.008   29.045091   18.991748   18.821672
  61 O     8.0000    0    15.999   30.783639   27.495515   14.380816
  62 H     1.0000    0     1.008   31.180481   28.988399   13.303672
  63 H     1.0000    0     1.008   30.972611   28.043536   16.138261
  64 O     8.0000    0    15.999   25.303433   13.908384   16.724076
  65 H     1.0000    0     1.008   26.569549   14.399713   15.420165
  66 H     1.0000    0     1.008   23.772755   14.607583   15.968186
  67 O     8.0000    0    15.999   23.149145   24.169597   34.241838
  68 H     1.0000    0     1.008   21.807440   22.846789   34.393016
  69 H     1.0000    0     1.008   24.377467   23.545988   33.164694
  70 O     8.0000    0    15.999   20.427940   31.180481   26.267193
  71 H     1.0000    0     1.008   19.728741   30.292310   27.665591
  72 H     1.0000    0     1.008   19.086234   32.163139   25.454611
  73 O     8.0000    0    15.999   25.416817   20.692501   24.887693
  74 H     1.0000    0     1.008   26.134912   21.108241   26.512858
  75 H     1.0000    0     1.008   26.588447   19.558665   24.188495
  76 O     8.0000    0    15.999   18.651597   11.262768   18.859467
  77 H     1.0000    0     1.008   18.613802    9.410836   19.067337
  78 H     1.0000    0     1.008   18.972850   12.056453   20.409042
  79 O     8.0000    0    15.999   14.569788   25.284536   19.407487
  80 H     1.0000    0     1.008   13.870590   24.698721   17.801220
  81 H     1.0000    0     1.008   15.741419   23.923933   20.012200
  82 O     8.0000    0    15.999   28.326995   16.176056   27.174262
  83 H     1.0000    0     1.008   28.308097   14.513097   26.456166
  84 H     1.0000    0     1.008   29.952159   16.535104   27.835666
  85 O     8.0000    0    15.999   20.314556   14.116254   14.569788
  86 H     1.0000    0     1.008   19.218515   15.344576   13.719412
  87 H     1.0000    0     1.008   19.558665   13.549336   16.176056
  88 O     8.0000    0    15.999   13.606028   13.265877   20.975960
  89 H     1.0000    0     1.008   12.812343   14.078460   19.539768
  90 H     1.0000    0     1.008   15.193398   12.623371   20.295659
  91 O     8.0000    0    15.999   24.075111   28.591556    9.750987
  92 H     1.0000    0     1.008   24.282981   27.816769   11.357254
  93 H     1.0000    0     1.008   25.303433   28.062433    8.711637
  94 O     8.0000    0    15.999   15.703624   22.034207   30.235618
  95 H     1.0000    0     1.008   17.272097   23.092453   30.235618
  96 H     1.0000    0     1.008   14.531994   23.319220   30.178926
  97 O     8.0000    0    15.999   26.097118   25.208947   21.221624
  98 H     1.0000    0     1.008   27.741180   25.360125   20.390145
  99 H     1.0000    0     1.008   26.229399   23.961727   22.506638
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 506 Q     0.6645    0     0.000    1.247219   13.851693   20.484631
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 509 Q     0.6645    0     0.000    7.464418   18.613802   26.777419
 510 Q    -1.3290    0     0.000    6.330583   18.538213   25.738070
 511 Q     0.6645    0     0.000    7.388829   24.925488   32.862337
 512 Q     0.6645    0     0.000    5.404617   23.186940   34.279632
 513 Q    -1.3290    0     0.000    5.952637   24.528645   33.580433
 514 Q     0.6645    0     0.000   11.697405   26.191604   21.013755
 515 Q     0.6645    0     0.000    9.373042   28.100228   21.675159
 516 Q    -1.3290    0     0.000   10.280110   26.739625   21.731851
 517 Q     0.6645    0     0.000   15.250090   15.287884   30.556872
 518 Q     0.6645    0     0.000   15.684727   18.254754   30.632461
 519 Q    -1.3290    0     0.000   15.439063   16.761871   31.180481
 520 Q     0.6645    0     0.000   25.208947   35.337879   14.475302
 521 Q     0.6645    0     0.000   23.451501   35.980386   16.667385
 522 Q    -1.3290    0     0.000   24.812104   36.074872   15.854802
 523 Q     0.6645    0     0.000   27.533310   15.873700   32.975721
 524 Q     0.6645    0     0.000   25.945940   17.517761   34.563091
 525 Q    -1.3290    0     0.000   26.229399   16.648487   33.315872
 526 Q     0.6645    0     0.000   18.878364   24.150700    0.453534
 527 Q     0.6645    0     0.000   21.599570   24.660926   -0.510226
 528 Q    -1.3290    0     0.000   20.465734   23.848344    0.377945
 529 Q     0.6645    0     0.000   21.032652   11.243870    8.314795
 530 Q     0.6645    0     0.000   20.371248   12.698960    6.009329
 531 Q    -1.3290    0     0.000   21.108241   11.546227    6.746322
 532 Q     0.6645    0     0.000   17.801220   13.832795   33.882790
 533 Q     0.6645    0     0.000   18.235857   11.848583   31.577324
 534 Q    -1.3290    0     0.000   18.689391   12.831240   32.843440
 535 Q     0.6645    0     0.000   28.345892   23.772755   38.474824
 536 Q     0.6645    0     0.000   26.890803   26.229399   39.362995
 537 Q    -1.3290    0     0.000   28.232508   25.246741   39.174023
 538 Q     0.6645    0     0.000   30.859228   29.139577    5.952637
 539 Q     0.6645    0     0.000   29.555317   27.060878    4.573137
 540 Q    -1.3290    0     0.000   29.574214   28.421481    5.404617
 541 Q     0.6645    0     0.000   10.450186   14.928836    2.966870
 542 Q     0.6645    0     0.000   11.168281   17.574453    3.703863
 543 Q    -1.3290    0     0.000   10.922617   16.081569    3.987322
 544 Q     0.6645    0     0.000   11.073795   26.116015    9.902165
 545 Q     0.6645    0     0.000   11.584021   28.005741   11.999761
 546 Q    -1.3290    0     0.000   10.941514   26.758522   11.357254
 547 Q     0.6645    0     0.000   36.755173   27.722282   20.635809
 548 Q     0.6645    0     0.000   36.981940   25.681378   18.273652
 549 Q    -1.3290    0     0.000   37.359886   26.437269   19.690946
 550 Q     0.6645    0     0.000   13.360364    5.839254   26.928597
 551 Q     0.6645    0     0.000   16.213850    5.612487   26.720728
 552 Q    -1.3290    0     0.000   14.815453    5.971535   27.495515
 553 Q     0.6645    0     0.000   34.468605   25.549097    8.144720
 554 Q     0.6645    0     0.000   34.563091   22.638919    7.634494
 555 Q    -1.3290    0     0.000   34.997728   24.169597    7.464418
 556 Q     0.6645    0     0.000   32.030858   36.037077   16.232747
 557 Q     0.6645    0     0.000   34.676475   36.074872   14.531994
 558 Q    -1.3290    0     0.000   33.032413   35.980386   14.891042
 559 Q     0.6645    0     0.000   35.564646   24.075111   34.789858
 560 Q     0.6645    0     0.000   34.733166   21.505083   33.448153
 561 Q    -1.3290    0     0.000   34.563091   22.960173   34.260735
 562 Q     0.6645    0     0.000    0.037795   13.398158   17.404378
 563 Q     0.6645    0     0.000    2.154288   11.659610   16.913049
 564 Q    -1.3290    0     0.000    0.755890   11.980864   17.461069
 565 Q     0.6645    0     0.000    6.878603   34.336324   30.443488
 566 Q     0.6645    0     0.000    4.459754   32.635570   29.725392
 567 Q    -1.3290    0     0.000    5.895946   33.372564   29.555317
 568 Q     0.6645    0     0.000   27.571104   -1.285014   14.985528
 569 Q     0.6645    0     0.000   27.911255    1.530678   15.760316
 570 Q    -1.3290    0     0.000   27.306543    0.283459   14.853247
 571 Q     0.6645    0     0.000   22.941275   33.013516   34.393016
 572 Q     0.6645    0     0.000   25.379022   34.959933   34.109557
 573 Q    -1.3290    0     0.000   24.509748   33.523742   34.279632
 574 Q     0.6645    0     0.000   23.073556   40.780290   30.972611
 575 Q     0.6645    0     0.000   22.015309   38.153571   31.199378
 576 Q    -1.3290    0     0.000   22.771200   39.306304   30.500180
 577 Q     0.6645    0     0.000   27.760077   22.034207   30.764741
 578 Q     0.6645    0     0.000   25.908145   19.672049   30.821433
 579 Q    -1.3290    0     0.000   26.456166   21.202727   30.481283
 580 Q     0.6645    0     0.000   29.555317   15.382371    4.837699
 581 Q     0.6645    0     0.000   30.008851   13.776104    7.029781
 582 Q    -1.3290    0     0.000   29.649803   15.080015    6.292788
 583 Q     0.6645    0     0.000   15.287884   33.920584   23.338118
 584 Q     0.6645    0     0.000   14.796556   33.523742   26.304988
 585 Q    -1.3290    0     0.000   15.609138   33.920584   24.944385
 586 Q     0.6645    0     0.000    1.700754   32.163139   23.583782
 587 Q     0.6645    0     0.000    2.626719   29.385241   23.961727
 588 Q    -1.3290    0     0.000    2.437747   30.745844   23.149145
 589 Q     0.6645    0     0.000   28.629351   15.098912   12.018658
 590 Q     0.6645    0     0.000   28.950604   17.442172   13.624925
 591 Q    -1.3290    0     0.000   29.045091   15.892597   13.322569
 592 Q     0.6645    0     0.000   37.076427   11.073795   21.996412
 593 Q     0.6645    0     0.000   37.492166   12.906829   19.653152
 594 Q    -1.3290    0     0.000   36.811865   11.716302   20.522426
 595 Q     0.6645    0     0.000   34.978831   29.063988   11.999761
 596 Q     0.6645    0     0.000   35.923694   26.890803   13.587131
 597 Q    -1.3290    0     0.000   36.037077   27.930152   12.377706
 598 Q     0.6645    0     0.000   10.299007   25.851454   37.832317
 599 Q     0.6645    0     0.000   12.094247   23.678268   37.227605
 600 Q    -1.3290    0     0.000   10.771439   24.320775   37.870112
 601 Q     0.6645    0     0.000   16.346131   37.832317   25.586892
 602 Q     0.6645    0     0.000   15.363473   40.553523   25.624686
 603 Q    -1.3290    0     0.000   16.346131   39.381893   25.908145
 604 Q     0.6645    0     0.000   32.862337   20.730296    1.303911
 605 Q     0.6645    0     0.000   33.372564   20.087789    4.270781
 606 Q    -1.3290    0     0.000   32.654468   19.936611    2.796795
 607 Q     0.6645    0     0.000   13.473747   39.873221   21.788542
 608 Q     0.6645    0     0.000   11.036001   41.309413   20.919268
 609 Q    -1.3290    0     0.000   12.113145   40.704701   21.977515
 610 Q     0.6645    0     0.000   28.383687   10.034446    9.845473
 611 Q     0.6645    0     0.000   27.835666   10.242316   12.736754
 612 Q    -1.3290    0     0.000   27.552207   10.506877   11.168281
 613 Q     0.6645    0     0.000   23.375912   26.078221   37.170913
 614 Q     0.6645    0     0.000   22.525536   28.251406   38.966153
 615 Q    -1.3290    0     0.000   23.394810   26.966392   38.455927
 616 Q     0.6645    0     0.000   33.844995   13.039110   22.336563
 617 Q     0.6645    0     0.000   33.826098   14.437508   24.887693
 618 Q    -1.3290    0     0.000   33.183591   13.757206   23.640474
 619 Q     0.6645    0     0.000   26.834111    9.373042   28.534865
 620 Q     0.6645    0     0.000   25.738070    9.051788   31.048200
 621 Q    -1.3290    0     0.000   26.172707    8.522665   29.668700

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.110675470153     0.00000000     0.00000000
 H      1   2   0     1.031746092796   104.45253228     0.00000000
 C      1   2   3     1.503662196107   108.22800769   241.86724411
 H      4   1   2     1.064706532336   108.38713327    58.11023709
 H      4   1   2     1.091283647820   102.45492206   170.34758130
 C      4   1   2     1.533688364695   115.89364503   290.75890319
 H      7   4   1     1.128317331250   113.49169109   291.07472657
 H      7   4   1     1.114495401516   106.79514128   173.80091710
 C      7   4   1     1.515288751361   111.20241880    55.59210272
 H     10   7   4     1.043455796860   111.11537367    45.38680230
 H     10   7   4     1.172561299037   114.24814308   294.26429726
 O     10   7   4     1.484587484792   115.46984953   169.45240361
 H     13  10   7     0.949578854019   113.57404766   145.51717546
 O      1   2   3     1.462258527074   106.95428605   120.94093422
 H     15   1   2     0.969535971483   106.70866991   310.49764236
 O      5   4   1     3.233743960180   130.20210736    17.44888534
 H     17   5   4     0.970257697728    93.49736988   251.46675799
 H     17   5   4     1.017742600071    96.56719646     3.33979062
 O     12  10   7     3.340464039621   155.26380631   216.43848420
 H     20  12  10     0.983920728514   109.20363562   193.09792007
 H     20  12  10     0.955510334847    56.37287671   281.13263375
 O      2   1   3     2.739014421284   105.35579287   317.44576059
 H     23   2   1     0.970515327030    39.24773411   176.88018684
 H     23   2   1     0.960260381355   111.42370586    95.25207831
 O     16  15   1     2.218896121949   140.19966537   200.22967038
 H     26  16  15     0.985088828482    98.54550281    49.35080924
 H     26  16  15     0.938296328459    94.07085405   295.23290751
 O     14  13  10     2.018811531570   152.03638290   183.76684455
 H     29  14  13     0.976217188949   122.98704313   136.35158069
 H     29  14  13     1.003992031841   119.69249405   265.31929904
 O      3   1   2     3.077417748698   124.53056785   190.61770581
 H     32   3   1     0.967470929796    78.27172046   304.65024527
 H     32   3   1     0.980255068847    95.97849169    49.45105388
 O     30  29  14     2.060752289820   137.82088271   332.98932064
 H     35  30  29     0.955928867647    81.64626550    69.07312624
 H     35  30  29     0.952942810456   100.53055560   324.04147736
 O     17   5   4     2.731684462012    54.17891270   111.46547911
 H     38  17   5     0.980866963456   100.07000691   140.26975400
 H     38  17   5     0.984428768373    11.90580907   359.97463458
 O     33  32   3     1.993012794741   174.46755035   349.83648202
 H     41  33  32     0.938189746267   118.69882966   256.00611554
 H     41  33  32     0.943504107039    99.98667236     4.83658011
 O     19  17   5     1.834393632784   148.59242627   176.23721785
 H     44  19  17     0.968968523741    84.16839276    19.17653569
 H     44  19  17     0.972111104761    83.72204553   272.66887840
 O     22  20  12     2.714129694764    82.28610955   153.59297124
 H     47  22  20     0.966488489326    24.19204806   352.81152750
 H     47  22  20     0.987218314255    87.07132342   110.17260785
 O     27  26  16     1.907957022577   172.44700575   140.41048441
 H     50  27  26     1.010791768862   118.78695754    29.40055585
 H     50  27  26     0.978570385818    83.19593677   127.17007778
 O     26  16  15     2.723416971380   103.90690467   168.91465169
 H     53  26  16     0.954829827770    86.59824038   356.05829098
 H     53  26  16     0.963431367561    17.22830242   200.53550264
 O     13  10   7     2.691579461952   114.58091576   345.85993945
 H     56  13  10     0.979234394821   104.29524116    84.82640106
 H     56  13  10     0.972111104761     6.53760291   304.37768529
 O     11  10   7     3.225104649465   123.17376831   132.00003846
 H     59  11  10     0.980510071340    41.39005138   359.61953081
 H     59  11  10     0.995690715032    68.71292235   193.65545603
 O     31  29  14     1.860886885332   177.69200485   255.63428441
 H     62  31  29     0.996544028129   107.50824204   277.10971342
 H     62  31  29     0.979285453788    97.07326451    27.12687757
 O     61  59  11     3.519744308895   108.43935249    73.47746849
 H     65  61  59     0.996293129556    68.94027048    41.02441290
 H     65  61  59     0.976217188949   107.83713680   306.81329066
 O     25  23   2     2.835648074074   113.98093436   154.38514289
 H     68  25  23     1.000249968758    61.84405960   124.20907767
 H     68  25  23     0.925364792933    64.91936191   252.82080182
 O     21  20  12     2.085497542554   154.86744936   236.30865180
 H     71  21  20     0.951525091629   124.65154507   139.51233781
 H     71  21  20     0.979489663039   105.46233697    12.85400484
 O      2   1   3     2.476469260863   149.76547185    57.78635844
 H     74   2   1     0.965608616366   125.06456930   254.72192811
 H     74   2   1     0.938775798580   127.65303522    49.79970415
 O     38  17   5     2.976759983606   143.82203560    37.39952694
 H     77  38  17     0.986356933366    98.96809914   131.02225575
 H     77  38  17     0.936856445780    11.65466900   306.13018817
 O     15   1   2     2.724958715284   151.27990140   106.41856687
 H     80  15   1     0.977496803064   126.62338116    26.01721653
 H     80  15   1     1.002596628760    22.17280408   358.47666704
 O     18  17   5     2.023412958345   148.38677050   216.78265901
 H     83  18  17     0.958592718520    89.64847707    55.14212635
 H     83  18  17     0.947734139936   158.40869513   259.88311782
 O     67  65  61     1.991004771466   149.93209577   190.48913867
 H     86  67  65     0.980510071340   128.88078344   187.27699208
 H     86  67  65     0.986154146166    95.28933583    64.89103375
 O     34  32   3     1.868716136817   153.07849506   230.66251071
 H     89  34  32     0.968968523741   126.46215167    53.19592836
 H     89  34  32     0.975089739460   105.01916656   173.55252454
 O     29  14  13     2.744029883219   123.36919825    35.19475235
 H     92  29  14     0.950105257327    10.54342182     6.18647159
 H     92  29  14     0.896325833612   106.16383040   257.42834557
 O     23   2   1     2.828303378352   105.70939063   359.96427559
 H     95  23   2     1.001249219725    28.28155590   209.18017815
 H     95  23   2     0.920706250658   117.68345812   260.18992315
 O     22  20  12     1.802082129094   161.73994937    41.24473919
 H     98  22  20     0.978212655817   120.99168923    90.10261584
 H     98  22  20     0.950210502994   119.06630795   228.85199251
 O     28  26  16     2.248377192555   158.49630254   322.78638282
 H    101  28  26     0.943874991723    90.99359310    87.75969801
 H    101  28  26     0.938296328459   114.66560292   345.73778939
 Q     66  65  61     5.298688516982   173.71321135   258.74381268
 Q    104  66  65     1.627667042119    82.86251492   103.34756055
 Q    105 104  66     0.884137998279    23.37235764   195.18610023
 Q     32   3   1     2.892991531270   129.20065472   229.95037623
 Q    107  32   3     1.552320843125    32.24850991   236.69081967
 Q    108 107  32     0.832706430863    25.12748557   184.00171494
 Q     69  68  25     2.958394835041    88.07114614   121.76135978
 Q    110  69  68     1.438089009763   152.97244213   353.33404621
 Q    111 110  69     0.782176450681    27.84490852   328.52758753
 Q     64  62  31     5.535178407242   117.80647708   133.61274920
 Q    113  64  62     1.582908714993    93.35268019   282.05580812
 Q    113  64  62     0.862612311528   114.67760912   271.35247759
 Q     81  80  15     7.089781378858   146.11210935   189.25332259
 Q    116  81  80     1.470680114777    82.81841379   112.73063220
 Q    116  81  80     0.815475321515    69.59771451    87.72733292
 Q     47  22  20     4.774180557960   116.33155323    10.70133791
 Q    119  47  22     1.590031446230    73.18319371   259.86169188
 Q    120 119  47     0.857321409974    23.26775167   214.05019084
 Q     87  86  67     6.028565335136    94.45160928   163.48945426
 Q    122  87  86     1.603652081968    67.70433276   158.31483595
 Q    122  87  86     0.846935652810    64.80182125   134.02619092
 Q     84  83  18     3.629393888792   135.45591151   223.09075416
 Q    125  84  83     1.573403953217   108.15364632   292.50002320
 Q    126 125  84     0.839642781187    25.23710749   136.35668025
 Q    109 108 107     4.113696634415   102.60085641   107.60473319
 Q    128 109 108     1.621388294025   102.88717045   106.20290583
 Q    128 109 108     0.881419309977   109.43719140   129.33200691
 Q    123 122  87     2.467670966721   147.49889805    99.81543123
 Q    131 123 122     1.633401359128    72.45608543   153.91781550
 Q    132 131 123     0.894930164873    24.19226127   336.46534987
 Q    125  84  83     3.795418290518    83.55266903   168.83746741
 Q    134 125  84     1.551193089206   116.95811233    24.76525948
 Q    134 125  84     0.826740588093    95.73948916    37.48068681
 Q     66  65  61     5.909974619235   105.64831873   177.64635606
 Q    137  66  65     1.510662106495    76.01965977   100.18896661
 Q    137  66  65     0.810493676718    93.72865347   120.63117914
 Q     69  68  25     5.088447700429   146.70153468   187.72760208
 Q    140  69  68     1.511158495989    70.92149391   126.46909064
 Q    140  69  68     0.830481787880    59.06610145   100.98025300
 Q     38  17   5     2.351935373262    89.98751482   230.46429145
 Q    143  38  17     1.614527794744   135.02407817   211.84147581
 Q    144 143  38     0.863365507766    22.22137441   183.16956852
 Q     39  38  17     2.411389640850   140.59580342    35.98066797
 Q    146  39  38     1.438957956300    84.69860073   195.67010366
 Q    146  39  38     0.798185442112    60.43107288   180.72109346
 Q     81  80  15     4.186669320594    89.03113020   156.05391996
 Q    149  81  80     1.545768417325    73.63789894   185.93875469
 Q    149  81  80     0.850117638918    81.85268341   161.97327091
 Q     97  95  23     2.112770692716   125.68446355   229.75927416
 Q    152  97  95     1.418167832099    85.50544983   305.78934832
 Q    152  97  95     0.797872170213    85.03139736   278.27820988
 Q     92  29  14     3.914511463772   110.66372207   117.02504774
 Q    155  92  29     1.526204442400    62.72514962   235.26559888
 Q    155  92  29     0.833126641034    86.19714758   240.61391008
 Q     78  77  38     3.783556527924   140.70428873   170.22175742
 Q    158  78  77     1.535122144977    45.28434572   261.36872095
 Q    158  78  77     0.824681756801    33.05879028   294.09017125
 Q     92  29  14     2.050219500444    88.73601930   150.11916414
 Q    161  92  29     1.444333756443   137.21646887   116.82626887
 Q    162 161  92     0.812219182241    27.48584737   193.16603672
 Q     35  30  29     2.975247888832   136.49795263   207.80591528
 Q    164  35  30     1.526073392731    34.59792788   217.60688607
 Q    164  35  30     0.829276793357    55.30524397   235.62735591
 Q    136 134 125     3.576450754589   105.99992528    68.84427943
 Q    167 136 134     1.488421983175   117.50835380   213.29387286
 Q    167 136 134     0.816394512475   113.40662137   182.60394874
 Q    136 134 125     2.085425616031    86.76811975   118.56298344
 Q    170 136 134     1.517695621658   111.87616492    40.76919230
 Q    170 136 134     0.834386001800   133.16179111    19.69046273
 Q    135 134 125     2.142475204057   137.56735780   198.18251296
 Q    173 135 134     1.585244460643    77.35142365   185.83072969
 Q    173 135 134     0.848645980371    66.77484464   207.94682467
 Q     41  33  32     2.263559144357    81.99425339   160.57872184
 Q    176  41  33     1.512249979335   121.13659406   199.08036924
 Q    177 176  41     0.839344982710    25.74540344   190.25933226
 Q    114 113  64     2.290261993747   120.71362426    39.53926370
 Q    179 114 113     1.497297565616    77.77907198   180.22928599
 Q    180 179 114     0.832406150866    26.55250853    44.68340418
 Q    114 113  64     3.766855452496    89.74631596   291.41459542
 Q    182 114 113     1.562369994592    82.46833681   101.62806306
 Q    183 182 114     0.845813218152    23.92803329   226.86610058
 Q    152  97  95     4.442814423313   142.89757475   131.81317374
 Q    185 152  97     1.560416611037    68.30997706   117.89541437
 Q    185 152  97     0.842021377401    52.63198624   139.77973756
 Q    166 164  35     2.180022935659   107.47246351   183.73654585
 Q    188 166 164     1.521512405470   109.01667298   347.10123013
 Q    188 166 164     0.838152730712   125.51710731     8.83225056
 Q     84  83  18     2.066639784771   144.57894434   172.49525490
 Q    191  84  83     1.498599346056    99.60762427   179.97950030
 Q    191  84  83     0.830963296422    79.75280638   162.33244429
 Q    132 131 123     3.022482423439    81.42869787   160.53005810
 Q    194 132 131     1.500066665185    93.04824867   107.87499944
 Q    194 132 131     0.830602191184    98.90467998   133.58139621
 Q     51  50  27     4.365203317143   122.90069725    50.02514889
 Q    197  51  50     1.452239649645    75.08641396   304.84071685
 Q    198 197  51     0.797684148018    28.04544645   109.60740588
 Q     90  89  34     2.165363710789   128.18869030   149.45234678
 Q    200  90  89     1.575468184382    76.43072625   127.19712869
 Q    200  90  89     0.857263086806    57.76245738   145.36024265
 Q    106 105 104     3.636880531444   123.73417612   117.85444604
 Q    203 106 105     1.538505768595   158.99371067    56.45171309
 Q    203 106 105     0.846226919922   143.28549408    11.60218553
 Q    104  66  65     3.607783252913    57.85467091   184.42973065
 Q    206 104  66     1.340186554178    89.23446971   334.14068955
 Q    207 206 104     0.787019694798    31.77185150   275.19858519
 Q    201 200  90     3.754996671104   128.29337298   254.71861571
 Q    209 201 200     1.418344104934   143.12468938   198.87791615
 Q    209 201 200     0.812711510931   134.72192686   154.27841963
 Q    137  66  65     2.604476914853    54.00147825   297.67594343
 Q    212 137  66     1.564640533797    69.31104369   147.88462276
 Q    212 137  66     0.858195781859    46.66503683   161.93687864
 Q    125  84  83     2.863040342014   114.39328003   111.55206735
 Q    215 125  84     1.668622186116    67.05800010   142.13179983
 Q    215 125  84     0.890449324779    88.80652896   143.44846695
 Q     70  68  25     3.606688231605    87.76769110   159.03895972
 Q    218  70  68     1.610776210403    87.68073668   278.84968832
 Q    219 218  70     0.853053339481    23.01552144   280.38654159
 Q    129 128 109     3.591573471335    97.00311231    47.97941608
 Q    221 129 128     1.508045092164    70.87084063   271.47966788
 Q    221 129 128     0.816945530620    96.24747645   275.33328440
 Q    190 188 166     3.273423284575    83.21801330    74.67868795
 Q    224 190 188     1.531698403734    93.35585857     8.65812287
 Q    224 190 188     0.815107354893    92.42724719    32.66695070
 Q    129 128 109     2.768790349593    86.41258961   222.28869085
 Q    227 129 128     1.468162116389   123.88892324    28.11718225
 Q    227 129 128     0.808455317256   120.14724989    59.52159285
 Q     51  50  27     5.035762107169   129.42409546   165.08285449
 Q    230  51  50     1.560160248180    55.34699190   102.17550926
 Q    231 230  51     0.847643793111    23.51905084   273.57951261
 Q     47  22  20     1.861263012043   111.35187292   218.09761204
 Q    233  47  22     1.566588650540   154.51879236   170.15281340
 Q    233  47  22     0.855453096318   178.15749438    85.85819697
 Q    230  51  50     2.088300744625    40.51065635   304.80298632
 Q    236 230  51     1.501798921294   173.41218328   212.87596360
 Q    236 230  51     0.820609529557   146.76058534   241.46594990
 Q    194 132 131     2.229843043804   100.47314876   302.19844773
 Q    239 194 132     1.580885827630    74.87830804   298.60173379
 Q    240 239 194     0.832466215531    23.63961201    45.93817227
 Q    213 212 137     3.251784125676    89.29502837   286.31996969
 Q    242 213 212     1.593737745051   117.19122537   221.29972331
 Q    242 213 212     0.862612311528    96.07383364   211.92123549
 Q     51  50  27     2.564644224839   167.06103348   178.39127022
 Q    245  51  50     1.555474204222    60.91820367   218.16251975
 Q    246 245  51     0.851469318296    25.34064181   357.14396348
 Q     71  21  20     2.185451898350    95.67504880   249.92151892
 Q    248  71  21     1.616446720433   129.29322170   242.56669508
 Q    248  71  21     0.867236991831   138.19981004   274.27518947
 Q    183 182 114     2.168709293566   117.29135418   333.37858907
 Q    251 183 182     1.616694157842    98.79686300   152.33938710
 Q    251 183 182     0.859127464350    95.89929452   176.06249867
 Q    169 167 136     2.042890109624   104.74906863   310.92580237
 Q    254 169 167     1.593141550522   140.10203739    53.59263215
 Q    255 254 169     0.854985379992    22.27115372   201.83360992
 Q    144 143  38     4.749884209115   134.42936786    51.41998674
 Q    257 144 143     1.587041272305    50.65864834    42.79519387
 Q    257 144 143     0.842970936628    59.45665921    69.36216660
 Q    239 194 132     2.367044570768   107.21263826   119.78486991
 Q    260 239 194     1.658583733189    61.96723389   174.44853802
 Q    261 260 239     0.883742043811    20.43704364   311.13644510
 Q    199 198 197     2.199772715532   131.19053637   114.05950749
 Q    263 199 198     1.423973314357   147.27416823   353.57970332
 Q    263 199 198     0.799312204336   164.10776594   291.87458453
 Q     85  83  18     2.846559326626   120.44018141    70.49729082
 Q    266  85  83     1.480033783398   125.48824296   266.92964256
 Q    267 266  85     0.824984848346    26.31215720   111.84385487
 Q    196 194 132     2.030049260486   117.96514814   125.02465408
 Q    269 196 194     1.487077671139   165.79989955   154.27020886
 Q    270 269 196     0.813080561814    26.16645139    82.23327595
 Q    144 143  38     2.123628969477   141.90186721   118.52274047
 Q    272 144 143     1.672483183772    81.64970003    56.80923044
 Q    272 144 143     0.875271386485    97.84475659    43.21665156
 Q     57  56  13     2.396184467023   125.44073465   204.72415473
 Q    275  57  56     1.581929201956   153.21909457    77.41536947
 Q    276 275  57     0.849352694703    23.19618857   292.99014623
 Q    235 233 234     1.947665268982    99.30857267    97.10336563
 Q    278 235 233     1.516476178514   144.07918782    31.95553764
 Q    278 235 233     0.820548596976   161.13432935   351.35711744
 Q    122  87  86     2.073306537876    97.18083437   292.54002619
 Q    281 122  87     1.540486936004    90.31214220   166.16601718
 Q    281 122  87     0.826680107418    76.24258047   146.50871029
 Q    182 114 113     2.319504257379    75.82643911   302.23554918
 Q    284 182 114     1.603340263325    72.84232714     1.75899106
 Q    284 182 114     0.854985379992    59.04359697   340.29924865
 Q    152  97  95     2.602421948878    76.14884800    42.93611419
 Q    287 152  97     1.492146105447    86.25107977   144.35063989
 Q    287 152  97     0.829698740508    60.51383627   134.32751264
 Q    258 257 144     2.254706189285   153.34060518   199.53533840
 Q    290 258 257     1.516575088810    94.29353749   195.65194234
 Q    290 258 257     0.828552955459    77.07681775   178.03789008
 Q    223 221 129     3.283458542452    91.69194522   160.76212669
 Q    293 223 221     1.442116500148    31.83791744   195.69535389
 Q    293 223 221     0.810185164021    59.75858329   198.36538540
 Q    291 290 258     2.175155166879   146.50594829   111.83956952
 Q    296 291 290     1.570031846811    66.98489640   268.89381513
 Q    297 296 291     0.852115015711    23.02139812   100.89075445
 Q    153 152  97     2.281644144033   143.36081220    67.13708307
 Q    299 153 152     1.553640885147    92.02080374   131.08966985
 Q    299 153 152     0.844630096551    74.81468436   113.59773674
 Q    162 161  92     2.439959016049   160.27346011    31.53845261
 Q    302 162 161     1.586978260721    91.25191270   329.98325663
 Q    303 302 162     0.860813568666    22.95645613   331.80765585
 Q    179 114 113     3.007291139880   102.35753290     9.61893190
 Q    305 179 114     1.345956908671    88.87034187    34.22049692
 Q    306 305 179     0.780320446996    31.69874714   238.06875681
 Q    302 162 161     2.789856627141    79.47519086   193.75677951
 Q    308 302 162     1.585370619130    81.55048482   251.88798508
 Q    309 308 302     0.852467008159    23.17733484   339.44952179
 Q    109 108 107     1.955632889885    81.89833535   101.18032182
 Q    311 109 108     1.612730603666   148.11789970   359.48865263
 Q    311 109 108     0.875271386485   166.90532853   314.73174940
 Q    177 176  41     2.060533911393   113.26123592    57.86049232
 Q    314 177 176     1.645296325894   104.24640530    64.77780642
 Q    314 177 176     0.866833317311   124.96916737    68.75478834
 Q    132 131 123     2.211447489768   148.33974665   228.41660150
 Q    317 132 131     1.507149627608    75.28703879   266.06411514
 Q    318 317 132     0.823528991597    24.36909903   284.33335582
 Q     56  13  10     1.753938425373   131.10999350   200.36095229
 Q    320  56  13     1.674694001900   127.14381567   305.77048848
 Q    321 320  56     0.898776946745    21.82406694   201.36625868
 Q    220 219 218     2.489598361182   114.87682914   161.48191949
 Q    323 220 219     1.583256138469   103.37349016   178.56758597
 Q    324 323 220     0.867006343691    24.74021607   152.31504778
 Q    157 155  92     3.048179784724   115.45023066   180.27756463
 Q    326 157 155     1.546156525065    28.31684917   136.16887973
 Q    326 157 155     0.827888881433    50.91885483   140.31604476
 Q    322 321 320     2.319590481098   131.72692923   143.85215160
 Q    329 322 321     1.501632445041   128.77532929   243.19443095
 Q    330 329 322     0.818596359630    24.25749295   194.80993747
 Q    124 122  87     2.086935552431   117.84624069   257.45818345
 Q    332 124 122     1.554284401260   138.63129246    42.64351913
 Q    333 332 124     0.857088093489    25.32830485   180.30140659
 Q    288 287 152     3.321596001924   118.12648476   234.32133812
 Q    335 288 287     1.533525350296   133.34347111   212.41085227
 Q    336 335 288     0.836540495135    24.67703348    72.81376169
 Q    198 197  51     3.883310443423    98.91039865   248.67595517
 Q    338 198 197     1.510926867853   111.48626641   232.64728082
 Q    338 198 197     0.821035931004    90.97044937   218.98738523
 Q     86  67  65     1.821510362309    95.87949424   312.57982459
 Q    341  86  67     1.480472897422   138.13238103   345.69476369
 Q    341  86  67     0.807774721070   163.59919642   335.74511892
 Q    110  69  68     2.702091782305    77.77726387   128.68045594
 Q    344 110  69     1.482767682410    84.52030158   102.12541133
 Q    345 344 110     0.818840643837    26.61451543   346.32328490
 Q    107  32   3     2.279473623449   133.25909284    50.32310010
 Q    347 107  32     1.551934276959    86.46373141   342.94261459
 Q    348 347 107     0.842436941260    24.45658534    12.98304283
 Q    198 197  51     2.645770209221   123.37128362   300.58672454
 Q    350 198 197     1.545088994201    61.15496900   252.09398404
 Q    350 198 197     0.836241591886    39.89819415   236.51743440
 Q    296 291 290     2.690204453197    83.38193834    77.97695749
 Q    353 296 291     1.560865144719    73.08391294    82.79362570
 Q    354 353 296     0.846699474430    23.83175655   293.01498584
 Q    129 128 109     3.005927477502   116.03502461   285.98632072
 Q    356 129 128     1.551837620371    68.28098746   325.88692885
 Q    357 356 129     0.849705831450    24.12851826    87.50660004
 Q    357 356 129     2.099357044431   122.10990686   159.28410740
 Q    359 357 356     1.507481343168   105.02445373    10.21374832
 Q    359 357 356     0.815414005276   131.02788076     8.14338467
 Q    347 107  32     2.694828380435   139.80232995   168.02596203
 Q    362 347 107     1.433701503103    64.15139796    81.71136845
 Q    363 362 347     0.781984654581    27.60570243    40.75640061
 Q    150 149  81     1.970812015389   171.92314482   347.39974269
 Q    365 150 151     1.650636240969    78.01721731   225.72141718
 Q    366 365 150     0.863307592924    23.29922123   285.70008221
 Q    222 221 129     1.994818287464   139.38251339    43.17035572
 Q    368 222 221     1.530816775450    84.24895178   266.33836913
 Q    369 368 222     0.835104783845    24.59575153   304.06150881
 Q    187 185 152     2.355079616489    82.63511286   342.28187256
 Q    371 187 185     1.542789681065   163.89500797   113.60176780
 Q    372 371 187     0.844037913840    25.65513266   181.03049791
 Q    177 176  41     2.132557150465   127.36506452   323.72859221
 Q    374 177 176     1.536424420530   106.76317101   131.95499239
 Q    375 374 177     0.829819257429    25.05324847   342.26539771
 Q    335 288 287     2.622765715805   105.14595297    84.11408067
 Q    377 335 288     1.607140317458    71.65598565   309.76894484
 Q    378 377 335     0.865621164251    22.42214831   353.45441480
 Q    280 278 235     2.399437434067    85.44087358   302.21331220
 Q    380 280 278     1.459520469195   138.36773143     9.70952417
 Q    380 280 278     0.810123447383   151.63742017   329.49038909
 Q    303 302 162     3.590181053930   127.03193015   258.54781252
 Q    383 303 302     1.639176622576    99.54743133   158.35975455
 Q    384 383 303     0.877154490384    22.25551845     5.73990185
 Q    151 149  81     2.152695984109    98.24690190   305.88456339
 Q    386 151 149     1.458252378705   165.70672389   216.14857141
 Q    387 386 151     0.804549563420    26.23273342   226.17436831
 Q    156 155  92     2.120400905489   139.25527569   254.81249718
 Q    389 156 155     1.425517449911   105.58513266   223.88932235
 Q    390 389 156     0.802869852467    28.41706511   326.98088501
 Q    148 146  39     1.761306333379   122.31838400   251.88404114
 Q    392 148 146     1.591383046284   154.54904247   286.32761353
 Q    393 392 148     0.860232526704    25.02955692   191.21387267
 Q     59  11  10     2.177016306783   149.06245259   328.77961892
 Q    395  59  11     1.584108582137   122.28263291   225.54778665
 Q    395  59  11     0.851469318296   136.72050442   200.63854871
 Q     61  59  11     2.074536092720   145.16779978    74.25832162
 Q    398  61  59     1.575404709908    84.73853369   165.22294807
 Q    399 398  61     0.856971411425    24.18262256    20.44611100
 Q    266  85  83     2.454241226938    67.02675861   139.16668248
 Q    401 266  85     1.523220272974    77.39679284    49.31392230
 Q    401 266  85     0.834326075345    63.56412061    26.54990799
 Q    346 345 344     2.026450098078    94.15405596   262.55773203
 Q    404 346 345     1.461163919620   130.48727922   276.53381441
 Q    405 404 346     0.820304821393    27.31005012   224.71438240
 Q    286 284 182     1.911779275963   100.97551986   251.76007248
 Q    407 286 284     1.558107826821   126.21736637   261.41823345
 Q    407 286 284     0.846817571854   149.58267550   265.74058317
 Q     52  50  27     2.129107794359   134.19498176   142.74855423
 Q    410  52  50     1.537693077308    94.69719648     7.79449476
 Q    411 410  52     0.847230783199    24.87697076   127.46351547
 Q    389 156 155     2.093155512617    96.36965852    46.70149453
 Q    413 389 156     1.484621163799    74.31345424   301.78349589
 Q    413 389 156     0.817312669668    64.04280420   276.66163801
 Q    374 177 176     3.617803200839    87.82429122   265.18332505
 Q    416 374 177     1.481721971221    45.54163151    61.83439264
 Q    417 416 374     0.823043133742    26.35128771   314.88218411
 Q    178 177 176     2.208302515508    83.23315395   215.63355882
 Q    419 178 177     1.584361069958   148.45384725    44.43132424
 Q    420 419 178     0.854341851954    23.66079858   138.32399121
 Q    217 215 125     2.255903366725    85.88060455   248.51503939
 Q    422 217 215     1.579177000846   163.78743003   174.50884318
 Q    422 217 215     0.844097150807   152.79156983   115.39807320
 Q    388 387 386     2.021336191731    81.69506729   173.02330311
 Q    425 388 387     1.535903642811   125.90595810   321.64195772
 Q    425 388 387     0.837675354777   134.63793373   352.16791740
 Q    224 190 188     2.396622623610    78.97044047   249.62590234
 Q    428 224 190     1.446547614149    60.65839619   343.64443659
 Q    429 428 224     0.813572369246    27.37294026   281.84913381
 Q    250 248  71     2.024796286050   118.21522293    86.55183546
 Q    431 250 248     1.640914379241   151.80197060   293.42455131
 Q    431 250 248     0.864465152565   156.41063058   341.04329782
 Q    335 288 287     2.447406790871    90.07470947   145.66521328
 Q    434 335 288     1.420492872210    58.37386490   324.15283977
 Q    434 335 288     0.801061795369    75.54153316   350.47826093
 Q    299 153 152     2.098856831706   149.57533102   214.41389274
 Q    437 299 153     1.510033112220   103.74426413   224.49345414
 Q    438 437 299     0.824196578493    24.91906670   234.34041125
 Q     81  80  15     2.173614501240   162.64735147   213.80222182
 Q    440  81  80     1.533427533338    70.68963646   163.30043548
 Q    441 440  81     0.838331676605    25.05031901   314.07514041
 Q    243 242 213     2.540570802005    85.77930867   140.04278191
 Q    443 243 242     1.534079528577    83.44972762   132.94241918
 Q    443 243 242     0.821218606706   106.07772608   123.17380830
 Q    377 335 288     2.586928680888   118.92675679   142.68133930
 Q    446 377 335     1.574102919126    63.31839883   222.52707297
 Q    447 446 377     0.832225930863    23.96266097   331.37792592
 Q    320  56  13     2.358940440113    99.49615354    21.58076221
 Q    449 320  56     1.476820909928   125.43712001   133.48542046
 Q    449 320  56     0.810000000000   137.40924013   101.75195381
 Q    281 122  87     2.440614676675   151.02102142   346.28556762
 Q    452 281 122     1.608912676313    84.14311234   336.71182541
 Q    452 281 122     0.873899307701    74.52452406   314.88185557
 Q    386 151 149     3.041529220639    82.07010670   213.97115925
 Q    455 386 151     1.559775624890    91.00729559   237.83102572
 Q    456 455 386     0.847407812095    23.32970793   315.95707438
 Q    436 434 335     2.102997860199   115.66393505    58.64396342
 Q    458 436 434     1.501898798188   123.59168839   130.05507672
 Q    458 436 434     0.827224274305   135.86739938   160.36415663
 Q    394 393 392     2.272333602269   114.89309907   124.46145474
 Q    461 394 393     1.588238017427   174.22660103    72.07214593
 Q    461 394 393     0.860813568666   161.48396319   206.05229612
 Q    213 212 137     1.850945704228   106.96840455   199.07625297
 Q    464 213 212     1.724963767735    77.32442959   113.08079916
 Q    464 213 212     0.908735385027    82.49132967   131.34273926
 Q    208 207 206     2.166125573461   121.09303370   225.39563791
 Q    467 208 207     1.633554406807   149.60349446   259.54118871
 Q    468 467 208     0.873727646352    22.12317556   155.69221473
 Q    149  81  80     2.321788104027   120.98584922   304.33805447
 Q    470 149  81     1.578416928444    73.29190968    81.33582082
 Q    471 470 149     0.858020978765    23.65738249   335.73664740
 Q    331 330 329     1.944042180612   122.13144860   221.32197632
 Q    473 331 330     1.564033247728   153.64863722   269.74911845
 Q    474 473 331     0.835104783845    24.22662691   168.10794629
 Q    408 407 286     2.587701682961   100.36621632   284.69676385
 Q    476 408 407     1.531861612549   160.36054494   118.47298141
 Q    477 476 408     0.811603351398    23.16814743   195.89567339
 Q    205 203 106     1.979772714228   119.05790789   278.25822864
 Q    479 205 203     1.516113452219   134.05684667   267.96702854
 Q    480 479 205     0.841189633793    26.45411289   190.28581922
 Q    233  47  22     2.265325583663    66.83996460   144.89198608
 Q    482 233  47     1.587230292050   135.15189995   115.18940392
 Q    482 233  47     0.853404944912   115.54659341   129.60130868
 Q     63  62  31     2.490562185532   154.81953037   102.42408059
 Q    485  63  62     1.456228004126    85.67203495   189.79367952
 Q    486 485  63     0.823286098510    28.60069927   315.77286413
 Q    442 441 440     2.104994061749    98.13128663   260.31091178
 Q    488 442 441     1.600749824301   158.96380091   179.43810399
 Q    488 442 441     0.867352292901   173.11359975    76.93894448
 Q    413 389 156     2.577828543561   135.46434970    65.71299273
 Q    491 413 389     1.500199986668    60.78437295    61.53802360
 Q    491 413 389     0.815230028888    43.07018466    85.07000659
 Q     92  29  14     2.135626371817   115.66594799    25.14219713
 Q    494  92  29     1.524401521910   152.61035671   116.19487323
 Q    494  92  29     0.821522975942   156.21086660    57.06318638
 Q    312 311 109     2.184147430921   157.87222482    12.98658638
 Q    497 312 311     1.660662518394    70.89268524   202.46244006
 Q    498 497 312     0.884985875594    20.47687053   306.86752890
 Q    119  47  22     2.691988112901   104.57233843    42.60428651
 Q    500 119  47     1.550774000298    77.09147420    71.59620298
 Q    500 119  47     0.836361166004    52.90980399    75.46351553
 Q    457 456 455     1.970253790759   121.13573916   208.76018318
 Q    503 457 456     1.501232826713   164.82698162     3.84617141
 Q    504 503 457     0.822982381342    25.64326371   220.08537292
 Q    418 417 416     1.996221430603   112.41925274   244.56030203
 Q    506 418 417     1.508011936292   167.31067450   208.77650521
 Q    506 418 417     0.831264097625   163.00237660    92.59476128
 Q    176  41  33     2.005542320670   106.09323155    88.09098813
 Q    509 176  41     1.454269576110   100.72568927   349.51927360
 Q    510 509 176     0.814923309275    27.55362840   120.72058579
 Q    245  51  50     2.030320171796    74.76843437    71.07160025
 Q    512 245  51     1.584739726264   116.72198952   221.19866008
 Q    513 512 245     0.851528038294    23.74655872   335.89225365
 Q     80  15   1     1.806460627858   106.76999691   142.86606091
 Q    515  80  15     1.629570495560   154.27084508   144.72366653
 Q    516 515  80     0.865852181380    22.12173628   178.63362374
 Q    108 107  32     2.119669785603    95.67370834    91.46470396
 Q    518 108 107     1.587261793152   112.17362087   297.17096627
 Q    519 518 108     0.851528038294    21.37827616   130.45582721
 Q    163 162 161     2.067873303662   117.06483097   173.07824554
 Q    521 163 162     1.525155729754   148.40690193   153.08530214
 Q    522 521 163     0.840119039184    26.02405554   184.91592751
 Q    268 267 266     1.832730203822   105.08915895   249.98345202
 Q    524 268 267     1.472446943017   117.10876361   335.80385377
 Q    525 524 268     0.818352002503    26.26221343   180.67387073
 Q    480 479 205     2.705309594113   165.62820627   296.19227705
 Q    527 480 481     1.551322016862    53.43468888   100.01916954
 Q    527 480 481     0.856037382361    36.60007277   129.85264485
 Q    343 341  86     1.883427726248   105.87660304   256.43275465
 Q    530 343 341     1.484520124485   161.56469064    35.18307960
 Q    531 530 343     0.822374610503    27.59041409   141.04000649
 Q     46  44  19     2.253663683871   137.00160695   144.92490673
 Q    533  46  44     1.625976629598    83.25951874   220.33749630
 Q    534 533  46     0.881419309977    24.10430763    72.52543503
 Q    112 111 110     2.194971526011    88.22429768   117.43658275
 Q    536 112 111     1.582340039309   129.77802780   241.78832358
 Q    536 112 111     0.865390085453   152.22799149   262.42474011
 Q    385 384 383     2.006140573340    91.16247385   216.81690362
 Q    539 385 384     1.489630826749   110.29416242   340.95339458
 Q    539 385 384     0.831203946093   135.53169410   327.87568798
 Q    131 123 122     2.345165239381   125.20885431     0.35894012
 Q    542 131 123     1.502165104108    88.19600712   221.75811770
 Q    543 542 131     0.814555093287    26.30395468    19.14043793
 Q    456 455 386     2.343053563195   124.86013572    56.00868216
 Q    545 456 455     1.518222645069    57.05820836   310.54592380
 Q    546 545 456     0.816578226504    24.37961322   138.36354273
 Q    278 235 233     1.855828655884   119.65162094   170.76320928
 Q    548 278 235     1.656291037227   122.34658291   318.76086088
 Q    549 548 278     0.873212459829    21.51699840   201.98671176
 Q    358 357 356     2.148255105894   138.77871299   141.00590227
 Q    551 358 357     1.518749485597   149.63159484   314.34108019
 Q    551 358 357     0.829337084665   176.09911411   283.21258619
 Q    384 383 303     2.325747191764    90.76200029   252.01097527
 Q    554 384 383     1.564288975861   110.25633607   204.47013735
 Q    555 554 384     0.846817571854    23.84468099    47.70768137
 Q    484 482 233     1.790698187859   105.50034247    78.58999984
 Q    557 484 482     1.664451861725   155.01463269   220.33443183
 Q    557 484 482     0.886510011224   175.69838807   222.85671828
 Q    324 323 220     2.348723057323   130.47655780   292.76473722
 Q    560 324 323     1.596026315573    60.69317680   202.07999280
 Q    560 324 323     0.841070746133    43.20997411   182.58210836
 Q    507 506 508     1.767512376194   119.49208683   141.44345332
 Q    563 507 506     1.472548810736    88.41041637   131.91520087
 Q    564 563 507     0.812773031049    27.60526379    83.50988867
 Q    197  51  50     2.144271438041    88.19148963   201.41943334
 Q    566 197  51     1.610217376630    84.33544670   289.42882695
 Q    567 566 197     0.858952850860    21.18828960     9.31869329
 Q    464 213 212     2.804068472773   111.89199097   282.62746183
 Q    569 464 213     1.555827753963    66.70894570    74.33644292
 Q    569 464 213     0.844630096551    42.51317958    63.02059133
 Q    379 378 377     2.138808079282   109.84807700   251.41475984
 Q    572 379 378     1.657558445425   150.79394422   106.17716964
 Q    572 379 378     0.874871419124   163.63788111    62.12730018
 Q    501 500 119     2.253597124599   122.81418852   160.31893429
 Q    575 501 500     1.503362896975    80.99821838    77.54368209
 Q    576 575 501     0.817924201867    24.79296530    23.32889151
 Q    325 324 323     2.175545908502   103.84302214   234.25299649
 Q    578 325 324     1.588647223269   165.50081847   350.01317522
 Q    578 325 324     0.831985576798   171.93029304   157.02590554
 Q    104  66  65     2.541200503699    89.13404314   303.12001730
 Q    581 104  66     1.457978051961    68.98605976   316.98198078
 Q    581 104  66     0.788035532194    54.13332353   340.02518127
 Q    226 224 190     1.883109131198   137.99554726    48.24663383
 Q    584 226 224     1.605179117731   147.40689669    93.33732759
 Q    585 584 226     0.864522989862    22.04033143   187.75522141
 Q    470 149  81     2.490421651046   149.22507254   207.00566440
 Q    587 470 149     1.562369994592    60.08634016   126.80729347
 Q    588 587 470     0.844570896965    25.25587408   323.76973689
 Q     66  65  61     2.136586061922   166.34512395   207.43257786
 Q    590  66  65     1.512944149663    74.09415523   137.23091374
 Q    591 590  66     0.836958780347    25.35440023    56.75078780
 Q    168 167 136     2.465076063735   114.29012462    97.42906331
 Q    593 168 167     1.589622596719    75.40973064   169.37913945
 Q    594 593 168     0.859127464350    22.61282549     5.05778966
 Q     63  62  31     2.125511703096   113.57031634   199.23051586
 Q    596  63  62     1.509337603056    96.79184306   351.36212672
 Q    596  63  62     0.844748483278   122.45711618   359.67258204
 Q    187 185 152     2.359555042799   117.24669245    48.10159574
 Q    599 187 185     1.525581856211   151.71849233   280.44572568
 Q    599 187 185     0.847938677028   168.67480198   212.70780618
 Q    586 585 584     2.133682263131   101.17821408   119.09694440
 Q    602 586 585     1.531143363634   148.47474210   283.13856009
 Q    603 602 586     0.822982381342    22.96877653   166.60517883
 Q    203 106 105     2.082618544045    82.95859145   138.81029084
 Q    605 203 106     1.628926026559    70.46984148   354.73570885
 Q    606 605 203     0.871320836432    23.66136988    72.93327603
 Q    603 602 586     2.291396953825    89.36308717   314.10492548
 Q    608 603 602     1.566301375853   122.91401437   151.57681521
 Q    608 603 602     0.849705831450   100.61330084   142.36875973
 Q    212 137  66     2.501579501035    64.27971481   321.22424682
 Q    611 212 137     1.561121391821    67.85497531   144.96172517
 Q    612 611 212     0.854985379992    24.86574851   256.79357316
 Q     68  25  23     1.853914776898   162.31115512    53.66424650
 Q    614  68  25     1.558043645088   153.27857430   341.12215479
 Q    614  68  25     0.826680107418   176.60199449   353.15296073
 Q    595 594 593     1.968882932020   109.54163616    95.54609244
 Q    617 595 594     1.539545387444   127.12999053   276.27708557
 Q    618 617 595     0.825106053789    24.70725635   185.31193707
 Q    193 191  84     2.225511177235   138.52537792   285.79416029
 Q    620 193 191     1.460890139607   161.57145708    24.64480804
 Q    621 620 193     0.814984662432    27.43508484   208.92563294

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.098872462254     0.00000000     0.00000000
 H      1   2   0     1.949717555128   104.45253228     0.00000000
 C      1   2   3     2.841509748572   108.22800769   241.86724411
 H      4   1   2     2.012003759113   108.38713327    58.11023709
 H      4   1   2     2.062227228807   102.45492206   170.34758130
 C      4   1   2     2.898250984055   115.89364503   290.75890319
 H      7   4   1     2.132210748220   113.49169109   291.07472657
 H      7   4   1     2.106091086380   106.79514128   173.80091710
 C      7   4   1     2.863480753883   111.20241880    55.59210272
 H     10   7   4     1.971845688917   111.11537367    45.38680230
 H     10   7   4     2.215819730415   114.24814308   294.26429726
 O     10   7   4     2.805463768103   115.46984953   169.45240361
 H     13  10   7     1.794443976659   113.57404766   145.51717546
 O      1   2   3     2.763268153161   106.95428605   120.94093422
 H     15   1   2     1.832157463089   106.70866991   310.49764236
 O      5   4   1     6.110890471962   130.20210736    17.44888534
 H     17   5   4     1.833521328034    93.49736988   251.46675799
 H     17   5   4     1.923254788960    96.56719646     3.33979062
 O     12  10   7     6.312562195096   155.26380631   216.43848420
 H     20  12  10     1.859340714380   109.20363562   193.09792007
 H     20  12  10     1.805652850993    56.37287671   281.13263375
 O      2   1   3     5.175987133087   105.35579287   317.44576059
 H     23   2   1     1.834008176860    39.24773411   176.88018684
 H     23   2   1     1.814629138016   111.42370586    95.25207831
 O     16  15   1     4.193105990103   140.19966537   200.22967038
 H     26  16  15     1.861548103416    98.54550281    49.35080924
 H     26  16  15     1.773123093252    94.07085405   295.23290751
 O     14  13  10     3.815000910669   152.03638290   183.76684455
 H     29  14  13     1.844783134341   122.98704313   136.35158069
 H     29  14  13     1.897269980818   119.69249405   265.31929904
 O      3   1   2     5.815476744707   124.53056785   190.61770581
 H     32   3   1     1.828255099844    78.27172046   304.65024527
 H     32   3   1     1.852413621509    95.97849169    49.45105388
 O     30  29  14     3.894257457612   137.82088271   332.98932064
 H     35  30  29     1.806443763361    81.64626550    69.07312624
 H     35  30  29     1.800800933051   100.53055560   324.04147736
 O     17   5   4     5.162135517491    54.17891270   111.46547911
 H     38  17   5     1.853569934743   100.07000691   140.26975400
 H     38  17   5     1.860300770578    11.90580907   359.97463458
 O     33  32   3     3.766248363461   174.46755035   349.83648202
 H     41  33  32     1.772921682097   118.69882966   256.00611554
 H     41  33  32     1.782964368534    99.98667236     4.83658011
 O     19  17   5     3.466501587771   148.59242627   176.23721785
 H     44  19  17     1.831085142260    84.16839276    19.17653569
 H     44  19  17     1.837023759742    83.72204553   272.66887840
 O     22  20  12     5.128961815047    82.28610955   153.59297124
 H     47  22  20     1.826398556414    24.19204806   352.81152750
 H     47  22  20     1.865572248333    87.07132342   110.17260785
 O     27  26  16     3.605516247962   172.44700575   140.41048441
 H     50  27  26     1.910119621572   118.78695754    29.40055585
 H     50  27  26     1.849230031962    83.19593677   127.17007778
 O     26  16  15     5.146512224381   103.90690467   168.91465169
 H     53  26  16     1.804366878985    86.59824038   356.05829098
 H     53  26  16     1.820621433519    17.22830242   200.53550264
 O     13  10   7     5.086348050776   114.58091576   345.85993945
 H     56  13  10     1.850484827127   104.29524116    84.82640106
 H     56  13  10     1.837023759742     6.53760291   304.37768529
 O     11  10   7     6.094564540725   123.17376831   132.00003846
 H     59  11  10     1.852895506385    41.39005138   359.61953081
 H     59  11  10     1.881582765498    68.71292235   193.65545603
 O     31  29  14     3.516566579483   177.69200485   255.63428441
 H     62  31  29     1.883195293559   107.50824204   277.10971342
 H     62  31  29     1.850581314591    97.07326451    27.12687757
 O     61  59  11     6.651352805240   108.43935249    73.47746849
 H     65  61  59     1.882721163968    68.94027048    41.02441290
 H     65  61  59     1.844783134341   107.83713680   306.81329066
 O     25  23   2     5.358598272181   113.98093436   154.38514289
 H     68  25  23     1.890198506416    61.84405960   124.20907767
 H     68  25  23     1.748686032616    64.91936191   252.82080182
 O     21  20  12     3.941019208393   154.86744936   236.30865180
 H     71  21  20     1.798121832734   124.65154507   139.51233781
 H     71  21  20     1.850967214150   105.46233697    12.85400484
 O      2   1   3     4.679848682106   149.76547185    57.78635844
 H     74   2   1     1.824735837486   125.06456930   254.72192811
 H     74   2   1     1.774029160470   127.65303522    49.79970415
 O     38  17   5     5.625261135432   143.82203560    37.39952694
 H     77  38  17     1.863944474357    98.96809914   131.02225575
 H     77  38  17     1.770402109324    11.65466900   306.13018817
 O     15   1   2     5.149425698128   151.27990140   106.41856687
 H     80  15   1     1.847201254574   126.62338116    26.01721653
 H     80  15   1     1.894633051148    22.17280408   358.47666704
 O     18  17   5     3.823696347100   148.38677050   216.78265901
 H     83  18  17     1.811477711974    89.64847707    55.14212635
 H     83  18  17     1.790957972246   158.40869513   259.88311782
 O     67  65  61     3.762453749401   149.93209577   190.48913867
 H     86  67  65     1.852895506385   128.88078344   187.27699208
 H     86  67  65     1.863561262084    95.28933583    64.89103375
 O     34  32   3     3.531361720623   153.07849506   230.66251071
 H     89  34  32     1.831085142260   126.46215167    53.19592836
 H     89  34  32     1.842652563576   105.01916656   173.55252454
 O     29  14  13     5.185464982580   123.36919825    35.19475235
 H     92  29  14     1.795438734746    10.54342182     6.18647159
 H     92  29  14     1.693810352285   106.16383040   257.42834557
 O     23   2   1     5.344718808730   105.70939063   359.96427559
 H     95  23   2     1.892086817083    28.28155590   209.18017815
 H     95  23   2     1.739882663532   117.68345812   260.18992315
 O     22  20  12     3.405441694821   161.73994937    41.24473919
 H     98  22  20     1.848554020229   120.99168923    90.10261584
 H     98  22  20     1.795637620234   119.06630795   228.85199251
 O     28  26  16     4.248817139683   158.49630254   322.78638282
 H    101  28  26     1.783665239014    90.99359310    87.75969801
 H    101  28  26     1.773123093252   114.66560292   345.73778939
 Q     66  65  61    10.013070166050   173.71321135   258.74381268
 Q    104  66  65     3.075844946814    82.86251492   103.34756055
 Q    105 104  66     1.670778681340    23.37235764   195.18610023
 Q     32   3   1     5.466961701854   129.20065472   229.95037623
 Q    107  32   3     2.933461265484    32.24850991   236.69081967
 Q    108 107  32     1.573587104285    25.12748557   184.00171494
 Q     69  68  25     5.590556034236    88.07114614   121.76135978
 Q    110  69  68     2.717594384653   152.97244213   353.33404621
 Q    111 110  69     1.478099280190    27.84490852   328.52758753
 Q     64  62  31    10.459971292082   117.80647708   133.61274920
 Q    113  64  62     2.991263966334    93.35268019   282.05580812
 Q    113  64  62     1.630101028537   114.67760912   271.35247759
 Q     81  80  15    13.397745155416   146.11210935   189.25332259
 Q    116  81  80     2.779182647532    82.81841379   112.73063220
 Q    116  81  80     1.541025026635    69.59771451    87.72733292
 Q     47  22  20     9.021893768435   116.33155323    10.70133791
 Q    119  47  22     3.004723977697    73.18319371   259.86169188
 Q    120 119  47     1.620102673598    23.26775167   214.05019084
 Q     87  86  67    11.392337463858    94.45160928   163.48945426
 Q    122  87  86     3.030463249012    67.70433276   158.31483595
 Q    122  87  86     1.600476436864    64.80182125   134.02619092
 Q     84  83  18     6.858560481944   135.45591151   223.09075416
 Q    125  84  83     2.973302569610   108.15364632   292.50002320
 Q    126 125  84     1.586694906768    25.23710749   136.35668025
 Q    109 108 107     7.773760037079   102.60085641   107.60473319
 Q    128 109 108     3.063979832452   102.88717045   106.20290583
 Q    128 109 108     1.665641105006   109.43719140   129.33200691
 Q    123 122  87     4.663222315732   147.49889805    99.81543123
 Q    131 123 122     3.086681235526    72.45608543   153.91781550
 Q    132 131 123     1.691172920595    24.19226127   336.46534987
 Q    125  84  83     7.172301132755    83.55266903   168.83746741
 Q    134 125  84     2.931330119430   116.95811233    24.76525948
 Q    134 125  84     1.562313295292    95.73948916    37.48068681
 Q     66  65  61    11.168233488779   105.64831873   177.64635606
 Q    137  66  65     2.854737662168    76.01965977   100.18896661
 Q    137  66  65     1.531611082272    93.72865347   120.63117914
 Q     69  68  25     9.615772600592   146.70153468   187.72760208
 Q    140  69  68     2.855675702368    70.92149391   126.46909064
 Q    140  69  68     1.569383138302    59.06610145   100.98025300
 Q     38  17   5     4.444513740147    89.98751482   230.46429145
 Q    143  38  17     3.051015367669   135.02407817   211.84147581
 Q    144 143  38     1.631524363152    22.22137441   183.16956852
 Q     39  38  17     4.556866023382   140.59580342    35.98066797
 Q    146  39  38     2.719236455635    84.69860073   195.67010366
 Q    146  39  38     1.508351889675    60.43107288   180.72109346
 Q     81  80  15     7.911658429212    89.03113020   156.05391996
 Q    149  81  80     2.921078975209    73.63789894   185.93875469
 Q    149  81  80     1.606489519171    81.85268341   161.97327091
 Q     97  95  23     3.992557993008   125.68446355   229.75927416
 Q    152  97  95     2.679948814604    85.50544983   305.78934832
 Q    152  97  95     1.507759891579    85.03139736   278.27820988
 Q     92  29  14     7.397354614624   110.66372207   117.02504774
 Q    155  92  29     2.884108420509    62.72514962   235.26559888
 Q    155  92  29     1.574381186427    86.19714758   240.61391008
 Q     78  77  38     7.149885649987   140.70428873   170.22175742
 Q    158  78  77     2.900960436125    45.28434572   261.36872095
 Q    158  78  77     1.558422667995    33.05879028   294.09017125
 Q     92  29  14     3.874353370264    88.73601930   150.11916414
 Q    161  92  29     2.729395245655   137.21646887   116.82626887
 Q    162 161  92     1.534871815153    27.48584737   193.16603672
 Q     35  30  29     5.622403690420   136.49795263   207.80591528
 Q    164  35  30     2.883860772525    34.59792788   217.60688607
 Q    164  35  30     1.567106028661    55.30524397   235.62735591
 Q    136 134 125     6.758512457629   105.99992528    68.84427943
 Q    167 136 134     2.812709919910   117.50835380   213.29387286
 Q    167 136 134     1.542762045815   113.40662137   182.60394874
 Q    136 134 125     3.940883286963    86.76811975   118.56298344
 Q    170 136 134     2.868029079585   111.87616492    40.76919230
 Q    170 136 134     1.576761033380   133.16179111    19.69046273
 Q    135 134 125     4.048691384385   137.56735780   198.18251296
 Q    173 135 134     2.995677885931    77.35142365   185.83072969
 Q    173 135 134     1.603708487554    66.77484464   207.94682467
 Q     41  33  32     4.277506870767    81.99425339   160.57872184
 Q    176  41  33     2.857738306972   121.13659406   199.08036924
 Q    177 176  41     1.586132149202    25.74540344   190.25933226
 Q    114 113  64     4.327967943109   120.71362426    39.53926370
 Q    179 114 113     2.829482340001    77.77907198   180.22928599
 Q    180 179 114     1.573019657329    26.55250853    44.68340418
 Q    114 113  64     7.118325191286    89.74631596   291.41459542
 Q    182 114 113     2.952451409634    82.46833681   101.62806306
 Q    183 182 114     1.598355342757    23.92803329   226.86610058
 Q    152  97  95     8.395702523897   142.89757475   131.81317374
 Q    185 152  97     2.948760049681    68.30997706   117.89541437
 Q    185 152  97     1.591189802195    52.63198624   139.77973756
 Q    166 164  35     4.119646314063   107.47246351   183.73654585
 Q    188 166 164     2.875241755703   109.01667298   347.10123013
 Q    188 166 164     1.583879119444   125.51710731     8.83225056
 Q     84  83  18     3.905383210684   144.57894434   172.49525490
 Q    191  84  83     2.831942348520    99.60762427   179.97950030
 Q    191  84  83     1.570293057577    79.75280638   162.33244429
 Q    132 131 123     5.711664024891    81.42869787   160.53005810
 Q    194 132 131     2.834715179825    93.04824867   107.87499944
 Q    194 132 131     1.569610667573    98.90467998   133.58139621
 Q     51  50  27     8.249038788286   122.90069725    50.02514889
 Q    197  51  50     2.744335218650    75.08641396   304.84071685
 Q    198 197  51     1.507404581125    28.04544645   109.60740588
 Q     90  89  34     4.091944393722   128.18869030   149.45234678
 Q    200  90  89     2.977203401188    76.43072625   127.19712869
 Q    200  90  89     1.619992458783    57.76245738   145.36024265
 Q    106 105 104     6.872708186220   123.73417612   117.85444604
 Q    203 106 105     2.907354558103   158.99371067    56.45171309
 Q    203 106 105     1.599137125804   143.28549408    11.60218553
 Q    104  66  65     6.817722298553    57.85467091   184.42973065
 Q    206 104  66     2.532585555760    89.23446971   334.14068955
 Q    207 206 104     1.487251685171    31.77185150   275.19858519
 Q    201 200  90     7.095915342172   128.29337298   254.71861571
 Q    209 201 200     2.680281921986   143.12468938   198.87791615
 Q    209 201 200     1.535802181545   134.72192686   154.27841963
 Q    137  66  65     4.921748091192    54.00147825   297.67594343
 Q    212 137  66     2.956742106908    69.31104369   147.88462276
 Q    212 137  66     1.621754996999    46.66503683   161.93687864
 Q    125  84  83     5.410362156775   114.39328003   111.55206735
 Q    215 125  84     3.153238952745    67.05800010   142.13179983
 Q    215 125  84     1.682705359968    88.80652896   143.44846695
 Q     70  68  25     6.815653008171    87.76769110   159.03895972
 Q    218  70  68     3.043925900697    87.68073668   278.84968832
 Q    219 218  70     1.612037189246    23.01552144   280.38654159
 Q    129 128 109     6.787090250681    97.00311231    47.97941608
 Q    221 129 128     2.849792221794    70.87084063   271.47966788
 Q    221 129 128     1.543803319203    96.24747645   275.33328440
 Q    190 188 166     6.185873528248    83.21801330    74.67868795
 Q    224 190 188     2.894490502821    93.35585857     8.65812287
 Q    224 190 188     1.540329670492    92.42724719    32.66695070
 Q    129 128 109     5.232255482975    86.41258961   222.28869085
 Q    227 129 128     2.774424320174   123.88892324    28.11718225
 Q    227 129 128     1.527759141127   120.14724989    59.52159285
 Q     51  50  27     9.516211258128   129.42409546   165.08285449
 Q    230  51  50     2.948275594090    55.34699190   102.17550926
 Q    231 230  51     1.601814628098    23.51905084   273.57951261
 Q     47  22  20     3.517277355959   111.35187292   218.09761204
 Q    233  47  22     2.960423514029   154.51879236   170.15281340
 Q    233  47  22     1.616572072456   178.15749438    85.85819697
 Q    230  51  50     3.946316492604    40.51065635   304.80298632
 Q    236 230  51     2.837988669464   173.41218328   212.87596360
 Q    236 230  51     1.550727273749   146.76058534   241.46594990
 Q    194 132 131     4.213792674418   100.47314876   302.19844773
 Q    239 194 132     2.987441263217    74.87830804   298.60173379
 Q    240 239 194     1.573133163095    23.63961201    45.93817227
 Q    213 212 137     6.144981444161    89.29502837   286.31996969
 Q    242 213 212     3.011727867439   117.19122537   221.29972331
 Q    242 213 212     1.630101028537    96.07383364   211.92123549
 Q     51  50  27     4.846475215888   167.06103348   178.39127022
 Q    245  51  50     2.939420254359    60.91820367   218.16251975
 Q    246 245  51     1.609043823017    25.34064181   357.14396348
 Q     71  21  20     4.129905566739    95.67504880   249.92151892
 Q    248  71  21     3.054641611694   129.29322170   242.56669508
 Q    248  71  21     1.638840407766   138.19981004   274.27518947
 Q    183 182 114     4.098266628930   117.29135418   333.37858907
 Q    251 183 182     3.055109200632    98.79686300   152.33938710
 Q    251 183 182     1.623515621751    95.89929452   176.06249867
 Q    169 167 136     3.860502828886   104.74906863   310.92580237
 Q    254 169 167     3.010601223057   140.10203739    53.59263215
 Q    255 254 169     1.615688216691    22.27115372   201.83360992
 Q    144 143  38     8.975980323064   134.42936786    51.41998674
 Q    257 144 143     2.999073367887    50.65864834    42.79519387
 Q    257 144 143     1.592984209083    59.45665921    69.36216660
 Q    239 194 132     4.473065985536   107.21263826   119.78486991
 Q    260 239 194     3.134269025904    61.96723389   174.44853802
 Q    261 260 239     1.670030435835    20.43704364   311.13644510
 Q    199 198 197     4.156967989228   131.19053637   114.05950749
 Q    263 199 198     2.690919586146   147.27416823   353.57970332
 Q    263 199 198     1.510481161695   164.10776594   291.87458453
 Q     85  83  18     5.379217551282   120.44018141    70.49729082
 Q    266  85  83     2.796858519574   125.48824296   266.92964256
 Q    267 266  85     1.558995428008    26.31215720   111.84385487
 Q    196 194 132     3.836237140688   117.96514814   125.02465408
 Q    269 196 194     2.810169538322   165.79989955   154.27020886
 Q    270 269 196     1.536499586644    26.16645139    82.23327595
 Q    144 143  38     4.013077162372   141.90186721   118.52274047
 Q    272 144 143     3.160535180918    81.64970003    56.80923044
 Q    272 144 143     1.654023213315    97.84475659    43.21665156
 Q     57  56  13     4.528132409029   125.44073465   204.72415473
 Q    275  57  56     2.989412954949   153.21909457    77.41536947
 Q    276 275  57     1.605043984098    23.19618857   292.99014623
 Q    235 233 234     3.680553958927    99.30857267    97.10336563
 Q    278 235 233     2.865724666007   144.07918782    31.95553764
 Q    278 235 233     1.550612127859   161.13432935   351.35711744
 Q    122  87  86     3.917981548254    97.18083437   292.54002619
 Q    281 122  87     2.911098421932    90.31214220   166.16601718
 Q    281 122  87     1.562199003380    76.24258047   146.50871029
 Q    182 114 113     4.383227812911    75.82643911   302.23554918
 Q    284 182 114     3.029873997174    72.84232714     1.75899106
 Q    284 182 114     1.615688216691    59.04359697   340.29924865
 Q    152  97  95     4.917864768284    76.14884800    42.93611419
 Q    287 152  97     2.819747491092    86.25107977   144.35063989
 Q    287 152  97     1.567903393219    60.51383627   134.32751264
 Q    258 257 144     4.260777210206   153.34060518   199.53533840
 Q    290 258 257     2.865911579379    94.29353749   195.65194234
 Q    290 258 257     1.565738173269    77.07681775   178.03789008
 Q    223 221 129     6.204837417318    91.69194522   160.76212669
 Q    293 223 221     2.725205238489    31.83791744   195.69535389
 Q    293 223 221     1.531028077766    59.75858329   198.36538540
 Q    291 290 258     4.110447564185   146.50594829   111.83956952
 Q    296 291 290     2.966930212007    66.98489640   268.89381513
 Q    297 296 291     1.610264014296    23.02139812   100.89075445
 Q    153 152  97     4.311682567288   143.36081220    67.13708307
 Q    299 153 152     2.935955783391    92.02080374   131.08966985
 Q    299 153 152     1.596119566949    74.81468436   113.59773674
 Q    162 161  92     4.610854318325   160.27346011    31.53845261
 Q    302 162 161     2.998954293249    91.25191270   329.98325663
 Q    303 302 162     1.626701897143    22.95645613   331.80765585
 Q    179 114 113     5.682956659341   102.35753290     9.61893190
 Q    305 179 114     2.543489945448    88.87034187    34.22049692
 Q    306 305 179     1.474591941521    31.69874714   238.06875681
 Q    302 162 161     5.272064978201    79.47519086   193.75677951
 Q    308 302 162     2.995916290920    81.55048482   251.88798508
 Q    309 308 302     1.610929183624    23.17733484   339.44952179
 Q    109 108 107     3.695610580372    81.89833535   101.18032182
 Q    311 109 108     3.047619168722   148.11789970   359.48865263
 Q    311 109 108     1.654023213315   166.90532853   314.73174940
 Q    177 176  41     3.893844782190   113.26123592    57.86049232
 Q    314 177 176     3.109159465086   104.24640530    64.77780642
 Q    314 177 176     1.638077573476   124.96916737    68.75478834
 Q    132 131 123     4.179030115209   148.33974665   228.41660150
 Q    317 132 131     2.848100039021    75.28703879   266.06411514
 Q    318 317 132     1.556244257462    24.36909903   284.33335582
 Q     56  13  10     3.314463279716   131.10999350   200.36095229
 Q    320  56  13     3.164713021712   127.14381567   305.77048848
 Q    321 320  56     1.698442284830    21.82406694   201.36625868
 Q    220 219 218     4.704659086093   114.87682914   161.48191949
 Q    323 220 219     2.991920501556   103.37349016   178.56758597
 Q    324 323 220     1.638404545948    24.74021607   152.31504778
 Q    157 155  92     5.760225000083   115.45023066   180.27756463
 Q    326 157 155     2.921812392548    28.31684917   136.16887973
 Q    326 157 155     1.564483255226    50.91885483   140.31604476
 Q    322 321 320     4.383390752126   131.72692923   143.85215160
 Q    329 322 321     2.837674074938   128.77532929   243.19443095
 Q    330 329 322     1.546922933926    24.25749295   194.80993747
 Q    124 122  87     3.943736653238   117.84624069   257.45818345
 Q    332 124 122     2.937171852607   138.63129246    42.64351913
 Q    333 332 124     1.619661769338    25.32830485   180.30140659
 Q    288 287 152     6.276906771165   118.12648476   234.32133812
 Q    335 288 287     2.897942931485   133.34347111   212.41085227
 Q    336 335 288     1.580832435739    24.67703348    72.81376169
 Q    198 197  51     7.338393231066    98.91039865   248.67595517
 Q    338 198 197     2.855237988626   111.48626641   232.64728082
 Q    338 198 197     1.551533055707    90.97044937   218.98738523
 Q     86  67  65     3.442155734864    95.87949424   312.57982459
 Q    341  86  67     2.797688324820   138.13238103   345.69476369
 Q    341  86  67     1.526473000727   163.59919642   335.74511892
 Q    110  69  68     5.106213457276    77.77726387   128.68045594
 Q    344 110  69     2.802024839984    84.52030158   102.12541133
 Q    345 344 110     1.547384564176    26.61451543   346.32328490
 Q    107  32   3     4.307580877816   133.25909284    50.32310010
 Q    347 107  32     2.932730761297    86.46373141   342.94261459
 Q    348 347 107     1.591975104080    24.45658534    12.98304283
 Q    198 197  51     4.999781108715   123.37128362   300.58672454
 Q    350 198 197     2.919795051575    61.15496900   252.09398404
 Q    350 198 197     1.580267590459    39.89819415   236.51743440
 Q    296 291 290     5.083749660797    83.38193834    77.97695749
 Q    353 296 291     2.949607655503    73.08391294    82.79362570
 Q    354 353 296     1.600030124408    23.83175655   293.01498584
 Q    129 128 109     5.680379710907   116.03502461   285.98632072
 Q    356 129 128     2.932548106818    68.28098746   325.88692885
 Q    357 356 129     1.605711315836    24.12851826    87.50660004
 Q    357 356 129     3.967209871292   122.10990686   159.28410740
 Q    359 357 356     2.848726890584   105.02445373    10.21374832
 Q    359 357 356     1.540909155735   131.02788076     8.14338467
 Q    347 107  32     5.092487616941   139.80232995   168.02596203
 Q    362 347 107     2.709303198656    64.15139796    81.71136845
 Q    363 362 347     1.477736838087    27.60570243    40.75640061
 Q    150 149  81     3.724294970526   171.92314482   347.39974269
 Q    365 150 151     3.119250442157    78.01721731   225.72141718
 Q    366 365 150     1.631414919961    23.29922123   285.70008221
 Q    222 221 129     3.769660250244   139.38251339    43.17035572
 Q    368 222 221     2.892824466813    84.24895178   266.33836913
 Q    369 368 222     1.578119334594    24.59575153   304.06150881
 Q    187 185 152     4.450455498744    82.63511286   342.28187256
 Q    371 187 185     2.915449979452   163.89500797   113.60176780
 Q    372 371 187     1.595000503805    25.65513266   181.03049791
 Q    177 176  41     4.029948979315   127.36506452   323.72859221
 Q    374 177 176     2.903421380270   106.76317101   131.95499239
 Q    375 374 177     1.568131137195    25.05324847   342.26539771
 Q    335 288 287     4.956308916309   105.14595297    84.11408067
 Q    377 335 288     3.037055058779    71.65598565   309.76894484
 Q    378 377 335     1.635786936161    22.42214831   353.45441480
 Q    280 278 235     4.534279625865    85.44087358   302.21331220
 Q    380 280 278     2.758093973631   138.36773143     9.70952417
 Q    380 280 278     1.530911450222   151.63742017   329.49038909
 Q    303 302 162     6.784458963121   127.03193015   258.54781252
 Q    383 303 302     3.097594901795    99.54743133   158.35975455
 Q    384 383 303     1.657581763964    22.25551845     5.73990185
 Q    151 149  81     4.068005859559    98.24690190   305.88456339
 Q    386 151 149     2.755697629892   165.70672389   216.14857141
 Q    387 386 151     1.520378336031    26.23273342   226.17436831
 Q    156 155  92     4.006977005493   139.25527569   254.81249718
 Q    389 156 155     2.693837579457   105.58513266   223.88932235
 Q    390 389 156     1.517204142344    28.41706511   326.98088501
 Q    148 146  39     3.328386608027   122.31838400   251.88404114
 Q    392 148 146     3.007278131642   154.54904247   286.32761353
 Q    393 392 148     1.625603886962    25.02955692   191.21387267
 Q     59  11  10     4.113964608901   149.06245259   328.77961892
 Q    395  59  11     2.993531386633   122.28263291   225.54778665
 Q    395  59  11     1.609043823017   136.72050442   200.63854871
 Q     61  59  11     3.920305070177   145.16779978    74.25832162
 Q    398  61  59     2.977083451816    84.73853369   165.22294807
 Q    399 398  61     1.619441272193    24.18262256    20.44611100
 Q    266  85  83     4.637843785491    67.02675861   139.16668248
 Q    401 266  85     2.878469157558    77.39679284    49.31392230
 Q    401 266  85     1.576647788791    63.56412061    26.54990799
 Q    346 345 344     3.829435709425    94.15405596   262.55773203
 Q    404 346 345     2.761199644849   130.48727922   276.53381441
 Q    405 404 346     1.550151458767    27.31005012   224.71438240
 Q    286 284 182     3.612739260076   100.97551986   251.76007248
 Q    407 286 284     2.944397079810   126.21736637   261.41823345
 Q    407 286 284     1.600253296195   149.58267550   265.74058317
 Q     52  50  27     4.023430640936   134.19498176   142.74855423
 Q    410  52  50     2.905818794138    94.69719648     7.79449476
 Q    411 410  52     1.601034152474    24.87697076   127.46351547
 Q    389 156 155     3.955490674554    96.36965852    46.70149453
 Q    413 389 156     2.805527412204    74.31345424   301.78349589
 Q    413 389 156     1.544497111457    64.04280420   276.66163801
 Q    374 177 176     6.836657256009    87.82429122   265.18332505
 Q    416 374 177     2.800048732222    45.54163151    61.83439264
 Q    417 416 374     1.555326119177    26.35128771   314.88218411
 Q    178 177 176     4.173086975160    83.23315395   215.63355882
 Q    419 178 177     2.994008519468   148.45384725    44.43132424
 Q    420 419 178     1.614472124940    23.66079858   138.32399121
 Q    217 215 125     4.263039547701    85.88060455   248.51503939
 Q    422 217 215     2.984212048585   163.78743003   174.50884318
 Q    422 217 215     1.595112445448   152.79156983   115.39807320
 Q    388 387 386     3.819771826954    81.69506729   173.02330311
 Q    425 388 387     2.902437253005   125.90595810   321.64195772
 Q    425 388 387     1.582977009663   134.63793373   352.16791740
 Q    224 190 188     4.528960404983    78.97044047   249.62590234
 Q    428 224 190     2.733578830419    60.65839619   343.64443659
 Q    429 428 224     1.537428968000    27.37294026   281.84913381
 Q    250 248  71     3.826310457614   118.21522293    86.55183546
 Q    431 250 248     3.100878785979   151.80197060   293.42455131
 Q    431 250 248     1.633602390667   156.41063058   341.04329782
 Q    335 288 287     4.624928573045    90.07470947   145.66521328
 Q    434 335 288     2.684342503664    58.37386490   324.15283977
 Q    434 335 288     1.513787409595    75.54153316   350.47826093
 Q    299 153 152     3.966264606234   149.57533102   214.41389274
 Q    437 299 153     2.853549035248   103.74426413   224.49345414
 Q    438 437 299     1.557505813867    24.91906670   234.34041125
 Q     81  80  15     4.107536128063   162.64735147   213.80222182
 Q    440  81  80     2.897758084224    70.68963646   163.30043548
 Q    441 440  81     1.584217278175    25.05031901   314.07514041
 Q    243 242 213     4.800983039626    85.77930867   140.04278191
 Q    443 243 242     2.898990176666    83.44972762   132.94241918
 Q    443 243 242     1.551878262755   106.07772608   123.17380830
 Q    377 335 288     4.888586734864   118.92675679   142.68133930
 Q    446 377 335     2.974623423754    63.31839883   222.52707297
 Q    447 446 377     1.572679090878    23.96266097   331.37792592
 Q    320  56  13     4.457751398045    99.49615354    21.58076221
 Q    449 320  56     2.790787068612   125.43712001   133.48542046
 Q    449 320  56     1.530678168476   137.40924013   101.75195381
 Q    281 122  87     4.612093337344   151.02102142   346.28556762
 Q    452 281 122     3.040404331625    84.14311234   336.71182541
 Q    452 281 122     1.651430360178    74.52452406   314.88185557
 Q    386 151 149     5.747657255326    82.07010670   213.97115925
 Q    455 386 151     2.947548761407    91.00729559   237.83102572
 Q    456 455 386     1.601368688605    23.32970793   315.95707438
 Q    436 434 335     3.974090015998   115.66393505    58.64396342
 Q    458 436 434     2.838177409442   123.59168839   130.05507672
 Q    458 436 434     1.563227329769   135.86739938   160.36415663
 Q    394 393 392     4.294088193195   114.89309907   124.46145474
 Q    461 394 393     3.001334888419   174.22660103    72.07214593
 Q    461 394 393     1.626701897143   161.48396319   206.05229612
 Q    213 212 137     3.497780469749   106.96840455   199.07625297
 Q    464 213 212     3.259709111957    77.32442959   113.08079916
 Q    464 213 212     1.717261005904    82.49132967   131.34273926
 Q    208 207 206     4.093384105524   121.09303370   225.39563791
 Q    467 208 207     3.086970453726   149.60349446   259.54118871
 Q    468 467 208     1.651105967241    22.12317556   155.69221473
 Q    149  81  80     4.387543657607   120.98584922   304.33805447
 Q    470 149  81     2.982775719905    73.29190968    81.33582082
 Q    471 470 149     1.621424667024    23.65738249   335.73664740
 Q    331 330 329     3.673707314148   122.13144860   221.32197632
 Q    473 331 330     2.955594502554   153.64863722   269.74911845
 Q    474 473 331     1.578119334594    24.22662691   168.10794629
 Q    408 407 286     4.890047497084   100.36621632   284.69676385
 Q    476 408 407     2.894798922784   160.36054494   118.47298141
 Q    477 476 408     1.533708063514    23.16814743   195.89567339
 Q    205 203 106     3.741228237300   119.05790789   278.25822864
 Q    479 205 203     2.865039212648   134.05684667   267.96702854
 Q    480 479 205     1.589618034561    26.45411289   190.28581922
 Q    233  47  22     4.280844957289    66.83996460   144.89198608
 Q    482 233  47     2.999430563438   135.15189995   115.18940392
 Q    482 233  47     1.612701627218   115.54659341   129.60130868
 Q     63  62  31     4.706480450155   154.81953037   102.42408059
 Q    485  63  62     2.751872116344    85.67203495   189.79367952
 Q    486 485  63     1.555785256049    28.60069927   315.77286413
 Q    442 441 440     3.977862290237    98.13128663   260.31091178
 Q    488 442 441     3.024978776852   158.96380091   179.43810399
 Q    488 442 441     1.639058295211   173.11359975    76.93894448
 Q    413 389 156     4.871389967536   135.46434970    65.71299273
 Q    491 413 389     2.834967120916    60.78437295    61.53802360
 Q    491 413 389     1.540561490746    43.07018466    85.07000659
 Q     92  29  14     4.035748967114   115.66594799    25.14219713
 Q    494  92  29     2.880701394542   152.61035671   116.19487323
 Q    494  92  29     1.552453437254   156.21086660    57.06318638
 Q    312 311 109     4.127440480549   157.87222482    12.98658638
 Q    497 312 311     3.138197360633    70.89268524   202.46244006
 Q    498 497 312     1.672380937260    20.47687053   306.86752890
 Q    119  47  22     5.087120289154   104.57233843    42.60428651
 Q    500 119  47     2.930538156169    77.09147420    71.59620298
 Q    500 119  47     1.580493552795    52.90980399    75.46351553
 Q    457 456 455     3.723240078855   121.13573916   208.76018318
 Q    503 457 456     2.836918905740   164.82698162     3.84617141
 Q    504 503 457     1.555211313779    25.64326371   220.08537292
 Q    418 417 416     3.772311806505   112.41925274   244.56030203
 Q    506 418 417     2.849729566277   167.31067450   208.77650521
 Q    506 418 417     1.570861489472   163.00237660    92.59476128
 Q    176  41  33     3.789925736056   106.09323155    88.09098813
 Q    509 176  41     2.748171223742   100.72568927   349.51927360
 Q    510 509 176     1.539981874679    27.55362840   120.72058579
 Q    245  51  50     3.836749088870    74.76843437    71.07160025
 Q    512 245  51     2.994724076185   116.72198952   221.19866008
 Q    513 512 245     1.609154787730    23.74655872   335.89225365
 Q     80  15   1     3.413715858362   106.76999691   142.86606091
 Q    515  80  15     3.079441952527   154.27084508   144.72366653
 Q    516 515  80     1.636223495266    22.12173628   178.63362374
 Q    108 107  32     4.005595389138    95.67370834    91.46470396
 Q    518 108 107     2.999490091894   112.17362087   297.17096627
 Q    519 518 108     1.609154787730    21.37827616   130.45582721
 Q    163 162 161     3.907714223569   117.06483097   173.07824554
 Q    521 163 162     2.882126640815   148.40690193   153.08530214
 Q    522 521 163     1.587594903951    26.02405554   184.91592751
 Q    268 267 266     3.463358162589   105.08915895   249.98345202
 Q    524 268 267     2.782521469032   117.10876361   335.80385377
 Q    525 524 268     1.546461165876    26.26221343   180.67387073
 Q    480 479 205     5.112294240343   165.62820627   296.19227705
 Q    527 480 481     2.931573757391    53.43468888   100.01916954
 Q    527 480 481     1.617676213062    36.60007277   129.85264485
 Q    343 341  86     3.559162595643   105.87660304   256.43275465
 Q    530 343 341     2.805336475571   161.56469064    35.18307960
 Q    531 530 343     1.554062793341    27.59041409   141.04000649
 Q     46  44  19     4.258807160481   137.00160695   144.92490673
 Q    533  46  44     3.072650530097    83.25951874   220.33749630
 Q    534 533  46     1.665641105006    24.10430763    72.52543503
 Q    112 111 110     4.147895055916    88.22429768   117.43658275
 Q    536 112 111     2.990189325032   129.77802780   241.78832358
 Q    536 112 111     1.635350260516   152.22799149   262.42474011
 Q    385 384 383     3.791056269760    91.16247385   216.81690362
 Q    539 385 384     2.814994303202   110.29416242   340.95339458
 Q    539 385 384     1.570747819550   135.53169410   327.87568798
 Q    131 123 122     4.431720041222   125.20885431     0.35894012
 Q    542 131 123     2.838680654698    88.19600712   221.75811770
 Q    543 542 131     1.539286047303    26.30395468    19.14043793
 Q    456 455 386     4.427729551547   124.86013572    56.00868216
 Q    545 456 455     2.869025009498    57.05820836   310.54592380
 Q    546 545 456     1.543109215015    24.37961322   138.36354273
 Q    278 235 233     3.507007911104   119.65162094   170.76320928
 Q    548 278 235     3.129936458428   122.34658291   318.76086088
 Q    549 548 278     1.650132405804    21.51699840   201.98671176
 Q    358 357 356     4.059613815938   138.77871299   141.00590227
 Q    551 358 357     2.870020593811   149.63159484   314.34108019
 Q    551 358 357     1.567219962721   176.09911411   283.21258619
 Q    384 383 303     4.395025249171    90.76200029   252.01097527
 Q    554 384 383     2.956077758689   110.25633607   204.47013735
 Q    555 554 384     1.600253296195    23.84468099    47.70768137
 Q    484 482 233     3.383929163562   105.50034247    78.58999984
 Q    557 484 482     3.145358181756   155.01463269   220.33443183
 Q    557 484 482     1.675261136192   175.69838807   222.85671828
 Q    324 323 220     4.438443342766   130.47655780   292.76473722
 Q    560 324 323     3.016052638963    60.69317680   202.07999280
 Q    560 324 323     1.589393369443    43.20997411   182.58210836
 Q    507 506 508     3.340114329324   119.49208683   141.44345332
 Q    563 507 506     2.782713971122    88.41041637   131.91520087
 Q    564 563 507     1.535918437719    27.60526379    83.50988867
 Q    197  51  50     4.052085774688    88.19148963   201.41943334
 Q    566 197  51     3.042869857911    84.33544670   289.42882695
 Q    567 566 197     1.623185650076    21.18828960     9.31869329
 Q    464 213 212     5.298921474304   111.89199097   282.62746183
 Q    569 464 213     2.940088366543    66.70894570    74.33644292
 Q    569 464 213     1.596119566949    42.51317958    63.02059133
 Q    379 378 377     4.041761522860   109.84807700   251.41475984
 Q    572 379 378     3.132331512822   150.79394422   106.17716964
 Q    572 379 378     1.653267384539   163.63788111    62.12730018
 Q    501 500 119     4.258681381684   122.81418852   160.31893429
 Q    575 501 500     2.840944155181    80.99821838    77.54368209
 Q    576 575 501     1.545652739835    24.79296530    23.32889151
 Q    325 324 323     4.111185958842   103.84302214   234.25299649
 Q    578 325 324     3.002108175393   165.50081847   350.01317522
 Q    578 325 324     1.572224887521   171.93029304   157.02590554
 Q    104  66  65     4.802173003374    89.13404314   303.12001730
 Q    581 104  66     2.755179227474    68.98605976   316.98198078
 Q    581 104  66     1.489171339645    54.13332353   340.02518127
 Q    226 224 190     3.558560538250   137.99554726    48.24663383
 Q    584 226 224     3.033348928401   147.40689669    93.33732759
 Q    585 584 226     1.633711687318    22.04033143   187.75522141
 Q    470 149  81     4.706214878465   149.22507254   207.00566440
 Q    587 470 149     2.952451409634    60.08634016   126.80729347
 Q    588 587 470     1.596007695944    25.25587408   323.76973689
 Q     66  65  61     4.037562518586   166.34512395   207.43257786
 Q    590  66  65     2.859050098782    74.09415523   137.23091374
 Q    591 590  66     1.581622880237    25.35440023    56.75078780
 Q    168 167 136     4.658318659744   114.29012462    97.42906331
 Q    593 168 167     3.003951364092    75.40973064   169.37913945
 Q    594 593 168     1.623515621751    22.61282549     5.05778966
 Q     63  62  31     4.016635013297   113.57031634   199.23051586
 Q    596  63  62     2.852234713406    96.79184306   351.36212672
 Q    596  63  62     1.596343285440   122.45711618   359.67258204
 Q    187 185 152     4.458912828804   117.24669245    48.10159574
 Q    599 187 185     2.882931903118   151.71849233   280.44572568
 Q    599 187 185     1.602371877942   168.67480198   212.70780618
 Q    586 585 584     4.032075134123   101.17821408   119.09694440
 Q    602 586 585     2.893441629039   148.47474210   283.13856009
 Q    603 602 586     1.555211313779    22.96877653   166.60517883
 Q    203 106 105     3.935578689671    82.95859145   138.81029084
 Q    605 203 106     3.078224082612    70.46984148   354.73570885
 Q    606 605 203     1.646557755635    23.66136988    72.93327603
 Q    603 602 586     4.330112706831    89.36308717   314.10492548
 Q    608 603 602     2.959880643547   122.91401437   151.57681521
 Q    608 603 602     1.605711315836   100.61330084   142.36875973
 Q    212 137  66     4.727300159188    64.27971481   321.22424682
 Q    611 212 137     2.950091892347    67.85497531   144.96172517
 Q    612 611 212     1.615688216691    24.86574851   256.79357316
 Q     68  25  23     3.503391203967   162.31115512    53.66424650
 Q    614  68  25     2.944275793913   153.27857430   341.12215479
 Q    614  68  25     1.562199003380   176.60199449   353.15296073
 Q    595 594 593     3.720649531270   109.54163616    95.54609244
 Q    617 595 594     2.909319153011   127.12999053   276.27708557
 Q    618 617 595     1.559224473103    24.70725635   185.31193707
 Q    193 191  84     4.205606632956   138.52537792   285.79416029
 Q    620 193 191     2.760682275603   161.57145708    24.64480804
 Q    621 620 193     1.540097815343    27.43508484   208.92563294

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

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

-------------------------------------
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 final078.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    622
Number of basis functions                   ...   2772
Number of shells                            ...   1108
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            ...   2463
   # of shells in Aux-J                     ...    865
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.4 sec) Dimension = 1108
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 898
Organizing shell pair data                  ... done (  2.6 sec)
Shell pair information
Total number of shell pairs                 ...    614386
Shell pairs after pre-screening             ...    251504
Total number of primitive shell pairs       ...    864264
Primitive shell pairs kept                  ...    298611
          la=0 lb=0:  66443 shell pairs
          la=1 lb=0:  72196 shell pairs
          la=1 lb=1:  19673 shell pairs
          la=2 lb=0:  37560 shell pairs
          la=2 lb=1:  21395 shell pairs
          la=2 lb=2:   5631 shell pairs
          la=3 lb=0:  14706 shell pairs
          la=3 lb=1:   8545 shell pairs
          la=3 lb=2:   4418 shell pairs
          la=3 lb=3:    937 shell pairs

Calculating one electron integrals          ... done (  1.3 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.6 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5261.560884889527 Eh

SHARK setup successfully completed in   8.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 350.9 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       .... 2463
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final078.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  340
 Basis Dimension        Dim             .... 2562
 Nuclear Repulsion      ENuc            ....   5261.5608848895 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                        ... 1.767e-06
Time for diagonalization                   ...    1.054 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.209 sec
Total time needed                          ...    2.305 sec

Time for model grid setup =    1.990 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   2.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.8 sec)
  promolecular density results
     # of electrons  =    339.964999949
     EX              =   -294.711425387
     EC              =    -11.601051019
     EX+EC           =   -306.312476405
Transforming the Hamiltonian                       ... done (   0.6 sec)
Diagonalizing the Hamiltonian                      ... done (   1.2 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   7.5 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                  ...   438249
Total number of batches                      ...     7032
Average number of points per batch           ...       62
Average number of grid points per atom       ...      705
Time for grid setup =    6.917 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                  ...    55631
Total number of batches                      ...     1108
Average number of points per batch           ...       50
Average number of grid points per atom       ...       89
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                  ...   121290
Total number of batches                      ...     2082
Average number of points per batch           ...       58
Average number of grid points per atom       ...      195
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                  ...   259112
Total number of batches                      ...     4230
Average number of points per batch           ...       61
Average number of grid points per atom       ...      417
UseSFitting                                  ... on

Time for X-Grid setup             =   13.044 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.197 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2690.2011624249   0.000000000000 1.99191152  0.00148993  0.3988565 0.7000
  1  -2691.7383823115  -1.537219886606 1.56093235  0.00114629  0.1574025 0.7000
                               ***Turning on DIIS***
  2  -2692.2261808204  -0.487798508894 0.47278206  0.00073280  0.0363349 0.0000
  3  -2693.1089715692  -0.882790748868 1.51904625  0.00106685  0.0923339 0.0000
  4  -2693.2745353144  -0.165563745183 0.35068281  0.00026020  0.0174131 0.0000
  5  -2693.2799628207  -0.005427506311 0.07978538  0.00006415  0.0044710 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  -2693.28031564  -0.0003528177  0.000199  0.000199  0.003542  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2693.28035713  -0.0000414896  0.000082  0.000225  0.041250  0.000046
  8  -2693.28035947  -0.0000023383  0.000097  0.000080  0.012505  0.000011
  9  -2693.28036512  -0.0000056518  0.000019  0.000042  0.015806  0.000013
 10  -2693.28036529  -0.0000001744  0.000017  0.000016  0.003272  0.000002
 11  -2693.28036541  -0.0000001222  0.000004  0.000011  0.010334  0.000006
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -59.899710265 Eh
New exchange energy                            =    -59.899867361 Eh
Exchange energy change after final integration =     -0.000157095 Eh
Total energy after final integration           =  -2693.280522511 Eh
Final COS-X integration done in                =    84.279 sec

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

Total Energy       :        -2693.28052251 Eh          -73287.88890 eV

Components:
Nuclear Repulsion  :         5261.56088489 Eh          143174.35052 eV
Electronic Energy  :        -7954.84140740 Eh         -216462.23942 eV
One Electron Energy:       -14311.54336028 Eh         -389436.89342 eV
Two Electron Energy:         6356.70195288 Eh          172974.65400 eV
Max COSX asymmetry :            0.00002143 Eh               0.00058 eV

Virial components:
Potential Energy   :        -5204.63116948 Eh         -141625.21421 eV
Kinetic Energy     :         2511.35064696 Eh           68337.32531 eV
Virial Ratio       :            2.07244304


DFT components:
N(Alpha)           :      169.999851547349 electrons
N(Beta)            :      169.999851547349 electrons
N(Total)           :      339.999703094697 electrons
E(X)               :     -238.584648037552 Eh       
E(C)               :      -13.769319143161 Eh       
E(XC)              :     -252.353967180713 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -9.9089e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    4.6629e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.0700e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5740e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1637e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final078.orca.gbw) ****
             **** DENSITY final078.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final078.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final078.orca.gbw) ****
             **** DENSITY final078.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.173954      -521.7498 
   1   2.0000     -19.165242      -521.5127 
   2   2.0000     -19.163426      -521.4633 
   3   2.0000     -19.148562      -521.0589 
   4   2.0000     -19.148286      -521.0514 
   5   2.0000     -19.145597      -520.9782 
   6   2.0000     -19.141698      -520.8721 
   7   2.0000     -19.140259      -520.8329 
   8   2.0000     -19.133992      -520.6624 
   9   2.0000     -19.132618      -520.6250 
  10   2.0000     -19.131041      -520.5821 
  11   2.0000     -19.128860      -520.5227 
  12   2.0000     -19.128492      -520.5127 
  13   2.0000     -19.123204      -520.3688 
  14   2.0000     -19.122580      -520.3518 
  15   2.0000     -19.122139      -520.3399 
  16   2.0000     -19.122032      -520.3369 
  17   2.0000     -19.119672      -520.2727 
  18   2.0000     -19.118603      -520.2436 
  19   2.0000     -19.118037      -520.2282 
  20   2.0000     -19.117884      -520.2241 
  21   2.0000     -19.117458      -520.2125 
  22   2.0000     -19.117177      -520.2048 
  23   2.0000     -19.115325      -520.1544 
  24   2.0000     -19.111065      -520.0385 
  25   2.0000     -19.108612      -519.9718 
  26   2.0000     -19.108198      -519.9605 
  27   2.0000     -19.103588      -519.8351 
  28   2.0000     -19.099248      -519.7169 
  29   2.0000     -19.091156      -519.4968 
  30   2.0000     -19.083594      -519.2910 
  31   2.0000     -10.216691      -278.0103 
  32   2.0000     -10.204040      -277.6660 
  33   2.0000     -10.173929      -276.8467 
  34   2.0000     -10.162933      -276.5475 
  35   2.0000      -1.054709       -28.7001 
  36   2.0000      -1.050041       -28.5731 
  37   2.0000      -1.035451       -28.1760 
  38   2.0000      -1.033777       -28.1305 
  39   2.0000      -1.031500       -28.0685 
  40   2.0000      -1.029767       -28.0214 
  41   2.0000      -1.026403       -27.9299 
  42   2.0000      -1.020975       -27.7821 
  43   2.0000      -1.020783       -27.7769 
  44   2.0000      -1.019908       -27.7531 
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 947   0.0000       1.689356        45.9697 
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 1066   0.0000       2.000855        54.4460 
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 1372   0.0000       2.799502        76.1783 
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 1374   0.0000       2.812748        76.5388 
 1375   0.0000       2.818638        76.6990 
 1376   0.0000       2.824109        76.8479 
 1377   0.0000       2.826371        76.9095 
 1378   0.0000       2.841451        77.3198 
 1379   0.0000       2.854084        77.6636 
 1380   0.0000       2.866787        78.0092 
 1381   0.0000       2.871182        78.1288 
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 1383   0.0000       2.882625        78.4402 
 1384   0.0000       2.887252        78.5661 
 1385   0.0000       2.904124        79.0252 
 1386   0.0000       2.924241        79.5726 
 1387   0.0000       2.948686        80.2378 
 1388   0.0000       2.962292        80.6081 
 1389   0.0000       2.975415        80.9652 
 1390   0.0000       2.995638        81.5155 
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 1393   0.0000       3.058164        83.2169 
 1394   0.0000       3.089707        84.0752 
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 1396   0.0000       3.127875        85.1138 
 1397   0.0000       3.150082        85.7181 
 1398   0.0000       3.156274        85.8866 
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 1400   0.0000       3.181193        86.5647 
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 1402   0.0000       3.203801        87.1798 
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 1404   0.0000       3.228118        87.8415 
 1405   0.0000       3.235031        88.0297 
 1406   0.0000       3.237676        88.1016 
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 1420   0.0000       3.319690        90.3333 
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 1505   0.0000       3.582051        97.4726 
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 1513   0.0000       3.613258        98.3218 
 1514   0.0000       3.617531        98.4380 
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 1521   0.0000       3.636559        98.9558 
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 1567   0.0000       3.772193       102.6466 
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 1576   0.0000       3.804295       103.5201 
 1577   0.0000       3.806655       103.5844 
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 1767   0.0000       4.258000       115.8661 
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 1776   0.0000       4.285474       116.6137 
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 1788   0.0000       4.317561       117.4868 
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 1796   0.0000       4.341126       118.1280 
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 1798   0.0000       4.350749       118.3899 
 1799   0.0000       4.356545       118.5476 
 1800   0.0000       4.361540       118.6835 
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 1804   0.0000       4.373925       119.0206 
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 1806   0.0000       4.380877       119.2097 
 1807   0.0000       4.388671       119.4218 
 1808   0.0000       4.394819       119.5891 
 1809   0.0000       4.395390       119.6047 
 1810   0.0000       4.397177       119.6533 
 1811   0.0000       4.404614       119.8556 
 1812   0.0000       4.415782       120.1595 
 1813   0.0000       4.419737       120.2672 
 1814   0.0000       4.421727       120.3213 
 1815   0.0000       4.430762       120.5672 
 1816   0.0000       4.432031       120.6017 
 1817   0.0000       4.435187       120.6876 
 1818   0.0000       4.436685       120.7283 
 1819   0.0000       4.438388       120.7747 
 1820   0.0000       4.442327       120.8818 
 1821   0.0000       4.444748       120.9477 
 1822   0.0000       4.461799       121.4117 
 1823   0.0000       4.464914       121.4965 
 1824   0.0000       4.467506       121.5670 
 1825   0.0000       4.472217       121.6952 
 1826   0.0000       4.478539       121.8673 
 1827   0.0000       4.480980       121.9337 
 1828   0.0000       4.483388       121.9992 
 1829   0.0000       4.485059       122.0447 
 1830   0.0000       4.493466       122.2734 
 1831   0.0000       4.496278       122.3499 
 1832   0.0000       4.498604       122.4132 
 1833   0.0000       4.503633       122.5501 
 1834   0.0000       4.512613       122.7944 
 1835   0.0000       4.515739       122.8795 
 1836   0.0000       4.520451       123.0077 
 1837   0.0000       4.524938       123.1298 
 1838   0.0000       4.533394       123.3599 
 1839   0.0000       4.536963       123.4570 
 1840   0.0000       4.542495       123.6076 
 1841   0.0000       4.550318       123.8204 
 1842   0.0000       4.557209       124.0080 
 1843   0.0000       4.563927       124.1908 
 1844   0.0000       4.566839       124.2700 
 1845   0.0000       4.575924       124.5172 
 1846   0.0000       4.578105       124.5766 
 1847   0.0000       4.591181       124.9324 
 1848   0.0000       4.596008       125.0637 
 1849   0.0000       4.596274       125.0710 
 1850   0.0000       4.603517       125.2681 
 1851   0.0000       4.612909       125.5236 
 1852   0.0000       4.621236       125.7502 
 1853   0.0000       4.622428       125.7827 
 1854   0.0000       4.628486       125.9475 
 1855   0.0000       4.632853       126.0663 
 1856   0.0000       4.641113       126.2911 
 1857   0.0000       4.646636       126.4414 
 1858   0.0000       4.651059       126.5618 
 1859   0.0000       4.652924       126.6125 
 1860   0.0000       4.661638       126.8496 
 1861   0.0000       4.663309       126.8951 
 1862   0.0000       4.664964       126.9401 
 1863   0.0000       4.668005       127.0229 
 1864   0.0000       4.677725       127.2874 
 1865   0.0000       4.680088       127.3517 
 1866   0.0000       4.681209       127.3822 
 1867   0.0000       4.682979       127.4303 
 1868   0.0000       4.686305       127.5209 
 1869   0.0000       4.689951       127.6200 
 1870   0.0000       4.692333       127.6849 
 1871   0.0000       4.697026       127.8126 
 1872   0.0000       4.700927       127.9187 
 1873   0.0000       4.705214       128.0354 
 1874   0.0000       4.706065       128.0585 
 1875   0.0000       4.708863       128.1347 
 1876   0.0000       4.712765       128.2408 
 1877   0.0000       4.721730       128.4848 
 1878   0.0000       4.724764       128.5674 
 1879   0.0000       4.728047       128.6567 
 1880   0.0000       4.730847       128.7329 
 1881   0.0000       4.733329       128.8004 
 1882   0.0000       4.737388       128.9109 
 1883   0.0000       4.738929       128.9528 
 1884   0.0000       4.741663       129.0272 
 1885   0.0000       4.743456       129.0760 
 1886   0.0000       4.747941       129.1980 
 1887   0.0000       4.757190       129.4497 
 1888   0.0000       4.758452       129.4841 
 1889   0.0000       4.759827       129.5215 
 1890   0.0000       4.763301       129.6160 
 1891   0.0000       4.765125       129.6656 
 1892   0.0000       4.769433       129.7829 
 1893   0.0000       4.772189       129.8579 
 1894   0.0000       4.772465       129.8654 
 1895   0.0000       4.778103       130.0188 
 1896   0.0000       4.783140       130.1558 
 1897   0.0000       4.789498       130.3289 
 1898   0.0000       4.790701       130.3616 
 1899   0.0000       4.791602       130.3861 
 1900   0.0000       4.792219       130.4029 
 1901   0.0000       4.799472       130.6003 
 1902   0.0000       4.800085       130.6170 
 1903   0.0000       4.801858       130.6652 
 1904   0.0000       4.804710       130.7428 
 1905   0.0000       4.806644       130.7954 
 1906   0.0000       4.807605       130.8216 
 1907   0.0000       4.808486       130.8456 
 1908   0.0000       4.812882       130.9652 
 1909   0.0000       4.816176       131.0548 
 1910   0.0000       4.818052       131.1059 
 1911   0.0000       4.819296       131.1397 
 1912   0.0000       4.823862       131.2640 
 1913   0.0000       4.827584       131.3652 
 1914   0.0000       4.828107       131.3795 
 1915   0.0000       4.830165       131.4355 
 1916   0.0000       4.831646       131.4758 
 1917   0.0000       4.834834       131.5625 
 1918   0.0000       4.838185       131.6537 
 1919   0.0000       4.840816       131.7253 
 1920   0.0000       4.843920       131.8098 
 1921   0.0000       4.844589       131.8280 
 1922   0.0000       4.850700       131.9943 
 1923   0.0000       4.852090       132.0321 
 1924   0.0000       4.853620       132.0737 
 1925   0.0000       4.858703       132.2120 
 1926   0.0000       4.860292       132.2553 
 1927   0.0000       4.865023       132.3840 
 1928   0.0000       4.869063       132.4939 
 1929   0.0000       4.869582       132.5081 
 1930   0.0000       4.872019       132.5744 
 1931   0.0000       4.873422       132.6125 
 1932   0.0000       4.879315       132.7729 
 1933   0.0000       4.880319       132.8002 
 1934   0.0000       4.881022       132.8194 
 1935   0.0000       4.883117       132.8764 
 1936   0.0000       4.888067       133.0111 
 1937   0.0000       4.890234       133.0700 
 1938   0.0000       4.893626       133.1623 
 1939   0.0000       4.897923       133.2793 
 1940   0.0000       4.900757       133.3564 
 1941   0.0000       4.902500       133.4038 
 1942   0.0000       4.906322       133.5078 
 1943   0.0000       4.908244       133.5601 
 1944   0.0000       4.910212       133.6136 
 1945   0.0000       4.911280       133.6427 
 1946   0.0000       4.913355       133.6992 
 1947   0.0000       4.916509       133.7850 
 1948   0.0000       4.922456       133.9468 
 1949   0.0000       4.924816       134.0111 
 1950   0.0000       4.931220       134.1853 
 1951   0.0000       4.932236       134.2130 
 1952   0.0000       4.936036       134.3164 
 1953   0.0000       4.937291       134.3505 
 1954   0.0000       4.939336       134.4062 
 1955   0.0000       4.946365       134.5974 
 1956   0.0000       4.948671       134.6602 
 1957   0.0000       4.955124       134.8358 
 1958   0.0000       4.958300       134.9222 
 1959   0.0000       4.960886       134.9926 
 1960   0.0000       4.962482       135.0360 
 1961   0.0000       4.968212       135.1919 
 1962   0.0000       4.972673       135.3133 
 1963   0.0000       4.973101       135.3250 
 1964   0.0000       4.978819       135.4806 
 1965   0.0000       4.983388       135.6049 
 1966   0.0000       4.984925       135.6467 
 1967   0.0000       4.990779       135.8060 
 1968   0.0000       4.994521       135.9078 
 1969   0.0000       4.995859       135.9442 
 1970   0.0000       5.000704       136.0761 
 1971   0.0000       5.003769       136.1595 
 1972   0.0000       5.005120       136.1962 
 1973   0.0000       5.006942       136.2458 
 1974   0.0000       5.010568       136.3445 
 1975   0.0000       5.014976       136.4644 
 1976   0.0000       5.019644       136.5914 
 1977   0.0000       5.023591       136.6989 
 1978   0.0000       5.028770       136.8398 
 1979   0.0000       5.034497       136.9956 
 1980   0.0000       5.037233       137.0701 
 1981   0.0000       5.041011       137.1729 
 1982   0.0000       5.047403       137.3468 
 1983   0.0000       5.054448       137.5385 
 1984   0.0000       5.057954       137.6339 
 1985   0.0000       5.059097       137.6650 
 1986   0.0000       5.066673       137.8712 
 1987   0.0000       5.070015       137.9621 
 1988   0.0000       5.079725       138.2263 
 1989   0.0000       5.081986       138.2879 
 1990   0.0000       5.086439       138.4090 
 1991   0.0000       5.094025       138.6155 
 1992   0.0000       5.096947       138.6950 
 1993   0.0000       5.101046       138.8065 
 1994   0.0000       5.102130       138.8360 
 1995   0.0000       5.103925       138.8849 
 1996   0.0000       5.110923       139.0753 
 1997   0.0000       5.116552       139.2284 
 1998   0.0000       5.120420       139.3337 
 1999   0.0000       5.122107       139.3796 
 2000   0.0000       5.128697       139.5589 
 2001   0.0000       5.131356       139.6313 
 2002   0.0000       5.132647       139.6664 
 2003   0.0000       5.140658       139.8844 
 2004   0.0000       5.145779       140.0238 
 2005   0.0000       5.149713       140.1308 
 2006   0.0000       5.154110       140.2505 
 2007   0.0000       5.156304       140.3102 
 2008   0.0000       5.158939       140.3819 
 2009   0.0000       5.166016       140.5744 
 2010   0.0000       5.172662       140.7553 
 2011   0.0000       5.174649       140.8094 
 2012   0.0000       5.178853       140.9238 
 2013   0.0000       5.186678       141.1367 
 2014   0.0000       5.189007       141.2001 
 2015   0.0000       5.192386       141.2920 
 2016   0.0000       5.194108       141.3389 
 2017   0.0000       5.199139       141.4758 
 2018   0.0000       5.202513       141.5676 
 2019   0.0000       5.211588       141.8145 
 2020   0.0000       5.216823       141.9570 
 2021   0.0000       5.220818       142.0657 
 2022   0.0000       5.224298       142.1604 
 2023   0.0000       5.226462       142.2193 
 2024   0.0000       5.230376       142.3258 
 2025   0.0000       5.233622       142.4141 
 2026   0.0000       5.236480       142.4919 
 2027   0.0000       5.247814       142.8003 
 2028   0.0000       5.252942       142.9398 
 2029   0.0000       5.258067       143.0793 
 2030   0.0000       5.259188       143.1098 
 2031   0.0000       5.266626       143.3122 
 2032   0.0000       5.273693       143.5045 
 2033   0.0000       5.290490       143.9616 
 2034   0.0000       5.298544       144.1807 
 2035   0.0000       5.302707       144.2940 
 2036   0.0000       5.305488       144.3697 
 2037   0.0000       5.307582       144.4267 
 2038   0.0000       5.314970       144.6277 
 2039   0.0000       5.324393       144.8841 
 2040   0.0000       5.333668       145.1365 
 2041   0.0000       5.342262       145.3703 
 2042   0.0000       5.349365       145.5636 
 2043   0.0000       5.353538       145.6772 
 2044   0.0000       5.358024       145.7992 
 2045   0.0000       5.363640       145.9521 
 2046   0.0000       5.375104       146.2640 
 2047   0.0000       5.381981       146.4511 
 2048   0.0000       5.389600       146.6585 
 2049   0.0000       5.391968       146.7229 
 2050   0.0000       5.395413       146.8167 
 2051   0.0000       5.403670       147.0413 
 2052   0.0000       5.409160       147.1907 
 2053   0.0000       5.414059       147.3240 
 2054   0.0000       5.417189       147.4092 
 2055   0.0000       5.423147       147.5713 
 2056   0.0000       5.430798       147.7795 
 2057   0.0000       5.435344       147.9032 
 2058   0.0000       5.445045       148.1672 
 2059   0.0000       5.451393       148.3399 
 2060   0.0000       5.455324       148.4469 
 2061   0.0000       5.457601       148.5089 
 2062   0.0000       5.466833       148.7601 
 2063   0.0000       5.474472       148.9680 
 2064   0.0000       5.479448       149.1034 
 2065   0.0000       5.495530       149.5410 
 2066   0.0000       5.505114       149.8018 
 2067   0.0000       5.511038       149.9630 
 2068   0.0000       5.516045       150.0992 
 2069   0.0000       5.524682       150.3342 
 2070   0.0000       5.550352       151.0328 
 2071   0.0000       5.562997       151.3768 
 2072   0.0000       5.568191       151.5182 
 2073   0.0000       5.569864       151.5637 
 2074   0.0000       5.590353       152.1212 
 2075   0.0000       5.606690       152.5658 
 2076   0.0000       5.617755       152.8669 
 2077   0.0000       5.623107       153.0125 
 2078   0.0000       5.645485       153.6214 
 2079   0.0000       5.655333       153.8894 
 2080   0.0000       5.670909       154.3133 
 2081   0.0000       5.678808       154.5282 
 2082   0.0000       5.682468       154.6278 
 2083   0.0000       5.691838       154.8828 
 2084   0.0000       5.707449       155.3076 
 2085   0.0000       5.719113       155.6250 
 2086   0.0000       5.727897       155.8640 
 2087   0.0000       5.735929       156.0825 
 2088   0.0000       5.745953       156.3553 
 2089   0.0000       5.751014       156.4930 
 2090   0.0000       5.758774       156.7042 
 2091   0.0000       5.766162       156.9052 
 2092   0.0000       5.779949       157.2804 
 2093   0.0000       5.790925       157.5791 
 2094   0.0000       5.808348       158.0532 
 2095   0.0000       5.815666       158.2523 
 2096   0.0000       5.824140       158.4829 
 2097   0.0000       5.835781       158.7997 
 2098   0.0000       5.837146       158.8368 
 2099   0.0000       5.842717       158.9884 
 2100   0.0000       5.848275       159.1396 
 2101   0.0000       5.853910       159.2930 
 2102   0.0000       5.858141       159.4081 
 2103   0.0000       5.863797       159.5620 
 2104   0.0000       5.881642       160.0476 
 2105   0.0000       5.888064       160.2224 
 2106   0.0000       5.893305       160.3650 
 2107   0.0000       5.894493       160.3973 
 2108   0.0000       5.910404       160.8303 
 2109   0.0000       5.938930       161.6065 
 2110   0.0000       5.942086       161.6924 
 2111   0.0000       5.954411       162.0277 
 2112   0.0000       5.963822       162.2838 
 2113   0.0000       5.972057       162.5079 
 2114   0.0000       5.981249       162.7581 
 2115   0.0000       5.986091       162.8898 
 2116   0.0000       5.992792       163.0722 
 2117   0.0000       5.994096       163.1076 
 2118   0.0000       6.003188       163.3551 
 2119   0.0000       6.011370       163.5777 
 2120   0.0000       6.023386       163.9047 
 2121   0.0000       6.023985       163.9210 
 2122   0.0000       6.028262       164.0373 
 2123   0.0000       6.034761       164.2142 
 2124   0.0000       6.041792       164.4055 
 2125   0.0000       6.042488       164.4244 
 2126   0.0000       6.045697       164.5118 
 2127   0.0000       6.046989       164.5469 
 2128   0.0000       6.051923       164.6812 
 2129   0.0000       6.056847       164.8152 
 2130   0.0000       6.064440       165.0218 
 2131   0.0000       6.067935       165.1169 
 2132   0.0000       6.072307       165.2359 
 2133   0.0000       6.076532       165.3508 
 2134   0.0000       6.080007       165.4454 
 2135   0.0000       6.082070       165.5015 
 2136   0.0000       6.086737       165.6285 
 2137   0.0000       6.087796       165.6573 
 2138   0.0000       6.088544       165.6777 
 2139   0.0000       6.094282       165.8339 
 2140   0.0000       6.097114       165.9109 
 2141   0.0000       6.103759       166.0917 
 2142   0.0000       6.107241       166.1865 
 2143   0.0000       6.109661       166.2523 
 2144   0.0000       6.111434       166.3006 
 2145   0.0000       6.111965       166.3150 
 2146   0.0000       6.115297       166.4057 
 2147   0.0000       6.118391       166.4899 
 2148   0.0000       6.119022       166.5070 
 2149   0.0000       6.124395       166.6533 
 2150   0.0000       6.128723       166.7710 
 2151   0.0000       6.130731       166.8257 
 2152   0.0000       6.136911       166.9938 
 2153   0.0000       6.142212       167.1381 
 2154   0.0000       6.144081       167.1889 
 2155   0.0000       6.151798       167.3989 
 2156   0.0000       6.160743       167.6423 
 2157   0.0000       6.162716       167.6960 
 2158   0.0000       6.181973       168.2200 
 2159   0.0000       6.183808       168.2700 
 2160   0.0000       6.191378       168.4760 
 2161   0.0000       6.197486       168.6422 
 2162   0.0000       6.207358       168.9108 
 2163   0.0000       6.209534       168.9700 
 2164   0.0000       6.212846       169.0601 
 2165   0.0000       6.212991       169.0641 
 2166   0.0000       6.219070       169.2295 
 2167   0.0000       6.226043       169.4192 
 2168   0.0000       6.229180       169.5046 
 2169   0.0000       6.229955       169.5257 
 2170   0.0000       6.246847       169.9853 
 2171   0.0000       6.250797       170.0928 
 2172   0.0000       6.259972       170.3425 
 2173   0.0000       6.262906       170.4223 
 2174   0.0000       6.285471       171.0364 
 2175   0.0000       6.297792       171.3716 
 2176   0.0000       6.304084       171.5428 
 2177   0.0000       6.308486       171.6626 
 2178   0.0000       6.315268       171.8472 
 2179   0.0000       6.324605       172.1012 
 2180   0.0000       6.336108       172.4143 
 2181   0.0000       6.342130       172.5781 
 2182   0.0000       6.347491       172.7240 
 2183   0.0000       6.347974       172.7372 
 2184   0.0000       6.351473       172.8324 
 2185   0.0000       6.357144       172.9867 
 2186   0.0000       6.361435       173.1034 
 2187   0.0000       6.364465       173.1859 
 2188   0.0000       6.365533       173.2150 
 2189   0.0000       6.370862       173.3600 
 2190   0.0000       6.377930       173.5523 
 2191   0.0000       6.382902       173.6876 
 2192   0.0000       6.385614       173.7614 
 2193   0.0000       6.388847       173.8494 
 2194   0.0000       6.397154       174.0754 
 2195   0.0000       6.398898       174.1229 
 2196   0.0000       6.409262       174.4049 
 2197   0.0000       6.414489       174.5471 
 2198   0.0000       6.416148       174.5923 
 2199   0.0000       6.424470       174.8187 
 2200   0.0000       6.436804       175.1543 
 2201   0.0000       6.437809       175.1817 
 2202   0.0000       6.450215       175.5193 
 2203   0.0000       6.456968       175.7030 
 2204   0.0000       6.462978       175.8666 
 2205   0.0000       6.465478       175.9346 
 2206   0.0000       6.469299       176.0386 
 2207   0.0000       6.475233       176.2000 
 2208   0.0000       6.492628       176.6734 
 2209   0.0000       6.503071       176.9576 
 2210   0.0000       6.509521       177.1331 
 2211   0.0000       6.515569       177.2976 
 2212   0.0000       6.523144       177.5038 
 2213   0.0000       6.531592       177.7336 
 2214   0.0000       6.539424       177.9468 
 2215   0.0000       6.541660       178.0076 
 2216   0.0000       6.545061       178.1002 
 2217   0.0000       6.548107       178.1830 
 2218   0.0000       6.553324       178.3250 
 2219   0.0000       6.553911       178.3410 
 2220   0.0000       6.557984       178.4518 
 2221   0.0000       6.562073       178.5631 
 2222   0.0000       6.570822       178.8011 
 2223   0.0000       6.572629       178.8503 
 2224   0.0000       6.574216       178.8935 
 2225   0.0000       6.583153       179.1367 
 2226   0.0000       6.585451       179.1992 
 2227   0.0000       6.589003       179.2959 
 2228   0.0000       6.595804       179.4809 
 2229   0.0000       6.598229       179.5469 
 2230   0.0000       6.602685       179.6682 
 2231   0.0000       6.603888       179.7009 
 2232   0.0000       6.606145       179.7623 
 2233   0.0000       6.608156       179.8171 
 2234   0.0000       6.613888       179.9730 
 2235   0.0000       6.614457       179.9885 
 2236   0.0000       6.618078       180.0871 
 2237   0.0000       6.619460       180.1247 
 2238   0.0000       6.623479       180.2340 
 2239   0.0000       6.623735       180.2410 
 2240   0.0000       6.625437       180.2873 
 2241   0.0000       6.629463       180.3969 
 2242   0.0000       6.631106       180.4416 
 2243   0.0000       6.632184       180.4709 
 2244   0.0000       6.633468       180.5059 
 2245   0.0000       6.635770       180.5685 
 2246   0.0000       6.636262       180.5819 
 2247   0.0000       6.637997       180.6291 
 2248   0.0000       6.642743       180.7582 
 2249   0.0000       6.643947       180.7910 
 2250   0.0000       6.645216       180.8255 
 2251   0.0000       6.647687       180.8928 
 2252   0.0000       6.649336       180.9376 
 2253   0.0000       6.650461       180.9682 
 2254   0.0000       6.654796       181.0862 
 2255   0.0000       6.656638       181.1363 
 2256   0.0000       6.659547       181.2155 
 2257   0.0000       6.661511       181.2689 
 2258   0.0000       6.663524       181.3237 
 2259   0.0000       6.664418       181.3480 
 2260   0.0000       6.664852       181.3598 
 2261   0.0000       6.669810       181.4948 
 2262   0.0000       6.672234       181.5607 
 2263   0.0000       6.674212       181.6146 
 2264   0.0000       6.675839       181.6588 
 2265   0.0000       6.679767       181.7657 
 2266   0.0000       6.681601       181.8156 
 2267   0.0000       6.685828       181.9306 
 2268   0.0000       6.688038       181.9908 
 2269   0.0000       6.691223       182.0774 
 2270   0.0000       6.692543       182.1134 
 2271   0.0000       6.693925       182.1510 
 2272   0.0000       6.696363       182.2173 
 2273   0.0000       6.696744       182.2277 
 2274   0.0000       6.700374       182.3265 
 2275   0.0000       6.702661       182.3887 
 2276   0.0000       6.704880       182.4491 
 2277   0.0000       6.707973       182.5332 
 2278   0.0000       6.708590       182.5500 
 2279   0.0000       6.711112       182.6187 
 2280   0.0000       6.711737       182.6357 
 2281   0.0000       6.714964       182.7235 
 2282   0.0000       6.715331       182.7335 
 2283   0.0000       6.718030       182.8069 
 2284   0.0000       6.718776       182.8272 
 2285   0.0000       6.722614       182.9316 
 2286   0.0000       6.723891       182.9664 
 2287   0.0000       6.725475       183.0095 
 2288   0.0000       6.726709       183.0431 
 2289   0.0000       6.729780       183.1266 
 2290   0.0000       6.732443       183.1991 
 2291   0.0000       6.733463       183.2268 
 2292   0.0000       6.734856       183.2647 
 2293   0.0000       6.735789       183.2901 
 2294   0.0000       6.738571       183.3658 
 2295   0.0000       6.740256       183.4117 
 2296   0.0000       6.741636       183.4492 
 2297   0.0000       6.743315       183.4949 
 2298   0.0000       6.747451       183.6075 
 2299   0.0000       6.748322       183.6312 
 2300   0.0000       6.749440       183.6616 
 2301   0.0000       6.752539       183.7459 
 2302   0.0000       6.755134       183.8166 
 2303   0.0000       6.758073       183.8965 
 2304   0.0000       6.762458       184.0158 
 2305   0.0000       6.763859       184.0540 
 2306   0.0000       6.765204       184.0906 
 2307   0.0000       6.766752       184.1327 
 2308   0.0000       6.767867       184.1630 
 2309   0.0000       6.770716       184.2406 
 2310   0.0000       6.773087       184.3051 
 2311   0.0000       6.773864       184.3262 
 2312   0.0000       6.776731       184.4042 
 2313   0.0000       6.778892       184.4630 
 2314   0.0000       6.780019       184.4937 
 2315   0.0000       6.782312       184.5561 
 2316   0.0000       6.785886       184.6533 
 2317   0.0000       6.788045       184.7121 
 2318   0.0000       6.789856       184.7614 
 2319   0.0000       6.791598       184.8088 
 2320   0.0000       6.796781       184.9498 
 2321   0.0000       6.799728       185.0300 
 2322   0.0000       6.802575       185.1075 
 2323   0.0000       6.803321       185.1278 
 2324   0.0000       6.804533       185.1607 
 2325   0.0000       6.805901       185.1980 
 2326   0.0000       6.809381       185.2927 
 2327   0.0000       6.810750       185.3299 
 2328   0.0000       6.814602       185.4347 
 2329   0.0000       6.819513       185.5684 
 2330   0.0000       6.822996       185.6632 
 2331   0.0000       6.825144       185.7216 
 2332   0.0000       6.827212       185.7779 
 2333   0.0000       6.829306       185.8349 
 2334   0.0000       6.831074       185.8830 
 2335   0.0000       6.834427       185.9742 
 2336   0.0000       6.840239       186.1324 
 2337   0.0000       6.840852       186.1491 
 2338   0.0000       6.843891       186.2317 
 2339   0.0000       6.845621       186.2788 
 2340   0.0000       6.849374       186.3810 
 2341   0.0000       6.850117       186.4012 
 2342   0.0000       6.852544       186.4672 
 2343   0.0000       6.857230       186.5947 
 2344   0.0000       6.859296       186.6509 
 2345   0.0000       6.862126       186.7279 
 2346   0.0000       6.863676       186.7701 
 2347   0.0000       6.865881       186.8301 
 2348   0.0000       6.868888       186.9119 
 2349   0.0000       6.871824       186.9918 
 2350   0.0000       6.873665       187.0419 
 2351   0.0000       6.873809       187.0459 
 2352   0.0000       6.875712       187.0976 
 2353   0.0000       6.880523       187.2286 
 2354   0.0000       6.881073       187.2435 
 2355   0.0000       6.883696       187.3149 
 2356   0.0000       6.886748       187.3979 
 2357   0.0000       6.891712       187.5330 
 2358   0.0000       6.894088       187.5977 
 2359   0.0000       6.897156       187.6812 
 2360   0.0000       6.900171       187.7632 
 2361   0.0000       6.903280       187.8478 
 2362   0.0000       6.904410       187.8786 
 2363   0.0000       6.908797       187.9979 
 2364   0.0000       6.911060       188.0595 
 2365   0.0000       6.914585       188.1554 
 2366   0.0000       6.915908       188.1914 
 2367   0.0000       6.917407       188.2322 
 2368   0.0000       6.922010       188.3575 
 2369   0.0000       6.925348       188.4483 
 2370   0.0000       6.927859       188.5166 
 2371   0.0000       6.929291       188.5556 
 2372   0.0000       6.933749       188.6769 
 2373   0.0000       6.936332       188.7472 
 2374   0.0000       6.938293       188.8006 
 2375   0.0000       6.940602       188.8634 
 2376   0.0000       6.942826       188.9239 
 2377   0.0000       6.945775       189.0041 
 2378   0.0000       6.952379       189.1839 
 2379   0.0000       6.958643       189.3543 
 2380   0.0000       6.964383       189.5105 
 2381   0.0000       6.966928       189.5797 
 2382   0.0000       6.974713       189.7916 
 2383   0.0000       6.976095       189.8292 
 2384   0.0000       6.981249       189.9695 
 2385   0.0000       6.985533       190.0860 
 2386   0.0000       6.988764       190.1739 
 2387   0.0000       6.994150       190.3205 
 2388   0.0000       6.996075       190.3729 
 2389   0.0000       7.006335       190.6521 
 2390   0.0000       7.008857       190.7207 
 2391   0.0000       7.009561       190.7398 
 2392   0.0000       7.014359       190.8704 
 2393   0.0000       7.021415       191.0624 
 2394   0.0000       7.024357       191.1425 
 2395   0.0000       7.033551       191.3927 
 2396   0.0000       7.037979       191.5132 
 2397   0.0000       7.040466       191.5808 
 2398   0.0000       7.044792       191.6985 
 2399   0.0000       7.049167       191.8176 
 2400   0.0000       7.052638       191.9120 
 2401   0.0000       7.054382       191.9595 
 2402   0.0000       7.059307       192.0935 
 2403   0.0000       7.061858       192.1629 
 2404   0.0000       7.065270       192.2558 
 2405   0.0000       7.072704       192.4581 
 2406   0.0000       7.080424       192.6681 
 2407   0.0000       7.085129       192.7962 
 2408   0.0000       7.094895       193.0619 
 2409   0.0000       7.099224       193.1797 
 2410   0.0000       7.108526       193.4328 
 2411   0.0000       7.115247       193.6157 
 2412   0.0000       7.124647       193.8715 
 2413   0.0000       7.141856       194.3398 
 2414   0.0000       7.151606       194.6051 
 2415   0.0000       7.164553       194.9574 
 2416   0.0000       7.179516       195.3646 
 2417   0.0000       7.182138       195.4359 
 2418   0.0000       7.195270       195.7933 
 2419   0.0000       7.206996       196.1123 
 2420   0.0000       7.220405       196.4772 
 2421   0.0000       7.224317       196.5836 
 2422   0.0000       7.228225       196.6900 
 2423   0.0000       7.251612       197.3264 
 2424   0.0000       7.256189       197.4509 
 2425   0.0000       7.256360       197.4556 
 2426   0.0000       7.264749       197.6839 
 2427   0.0000       7.268668       197.7905 
 2428   0.0000       7.274718       197.9551 
 2429   0.0000       7.277605       198.0337 
 2430   0.0000       7.281696       198.1450 
 2431   0.0000       7.285420       198.2464 
 2432   0.0000       7.287503       198.3030 
 2433   0.0000       7.292630       198.4426 
 2434   0.0000       7.294004       198.4799 
 2435   0.0000       7.302078       198.6997 
 2436   0.0000       7.304050       198.7533 
 2437   0.0000       7.312102       198.9724 
 2438   0.0000       7.316940       199.1040 
 2439   0.0000       7.323839       199.2918 
 2440   0.0000       7.325552       199.3384 
 2441   0.0000       7.331283       199.4943 
 2442   0.0000       7.334677       199.5867 
 2443   0.0000       7.341244       199.7654 
 2444   0.0000       7.345940       199.8932 
 2445   0.0000       7.348734       199.9692 
 2446   0.0000       7.355672       200.1580 
 2447   0.0000       7.363911       200.3822 
 2448   0.0000       7.376258       200.7182 
 2449   0.0000       7.379127       200.7962 
 2450   0.0000       7.382956       200.9004 
 2451   0.0000       7.385500       200.9697 
 2452   0.0000       7.386124       200.9867 
 2453   0.0000       7.388986       201.0645 
 2454   0.0000       7.392703       201.1657 
 2455   0.0000       7.400378       201.3745 
 2456   0.0000       7.403171       201.4505 
 2457   0.0000       7.413667       201.7361 
 2458   0.0000       7.415987       201.7993 
 2459   0.0000       7.418478       201.8670 
 2460   0.0000       7.425538       202.0592 
 2461   0.0000       7.426925       202.0969 
 2462   0.0000       7.429897       202.1778 
 2463   0.0000       7.432311       202.2435 
 2464   0.0000       7.441859       202.5033 
 2465   0.0000       7.447982       202.6699 
 2466   0.0000       7.451704       202.7712 
 2467   0.0000       7.459514       202.9837 
 2468   0.0000       7.467770       203.2084 
 2469   0.0000       7.476642       203.4498 
 2470   0.0000       7.479879       203.5378 
 2471   0.0000       7.483830       203.6454 
 2472   0.0000       7.489557       203.8012 
 2473   0.0000       7.495957       203.9754 
 2474   0.0000       7.503595       204.1832 
 2475   0.0000       7.508843       204.3260 
 2476   0.0000       7.509929       204.3556 
 2477   0.0000       7.511354       204.3943 
 2478   0.0000       7.515459       204.5060 
 2479   0.0000       7.526734       204.8128 
 2480   0.0000       7.529300       204.8827 
 2481   0.0000       7.537113       205.0953 
 2482   0.0000       7.542803       205.2501 
 2483   0.0000       7.549757       205.4393 
 2484   0.0000       7.562548       205.7874 
 2485   0.0000       7.573982       206.0985 
 2486   0.0000       7.584687       206.3898 
 2487   0.0000       7.586623       206.4425 
 2488   0.0000       7.591104       206.5644 
 2489   0.0000       7.592752       206.6093 
 2490   0.0000       7.609977       207.0780 
 2491   0.0000       7.620705       207.3699 
 2492   0.0000       7.623774       207.4534 
 2493   0.0000       7.632528       207.6916 
 2494   0.0000       7.724521       210.1949 
 2495   0.0000       7.733533       210.4401 
 2496   0.0000       7.991679       217.4647 
 2497   0.0000       8.032991       218.5888 
 2498   0.0000       8.078096       219.8162 
 2499   0.0000       8.100985       220.4390 
 2500   0.0000       8.120103       220.9592 
 2501   0.0000       8.121947       221.0094 
 2502   0.0000       8.136122       221.3951 
 2503   0.0000       8.143532       221.5968 
 2504   0.0000       8.148976       221.7449 
 2505   0.0000       8.167248       222.2421 
 2506   0.0000       8.179809       222.5839 
 2507   0.0000       8.187029       222.7804 
 2508   0.0000       8.204972       223.2686 
 2509   0.0000       8.212468       223.4726 
 2510   0.0000       8.231114       223.9800 
 2511   0.0000       8.235007       224.0859 
 2512   0.0000       8.250123       224.4973 
 2513   0.0000       8.253526       224.5899 
 2514   0.0000       8.261589       224.8093 
 2515   0.0000       8.265955       224.9281 
 2516   0.0000       8.276611       225.2180 
 2517   0.0000       8.278798       225.2776 
 2518   0.0000       8.284322       225.4279 
 2519   0.0000       8.293768       225.6849 
 2520   0.0000       8.312184       226.1860 
 2521   0.0000       8.349363       227.1977 
 2522   0.0000       8.359319       227.4686 
 2523   0.0000       8.389434       228.2881 
 2524   0.0000       8.441098       229.6940 
 2525   0.0000       8.493237       231.1127 
 2526   0.0000       8.518643       231.8041 
 2527   0.0000      12.929095       351.8186 
 2528   0.0000      13.081030       355.9529 
 2529   0.0000      13.096182       356.3652 
 2530   0.0000      13.199500       359.1767 
 2531   0.0000      13.287164       361.5621 
 2532   0.0000      13.469494       366.5236 
 2533   0.0000      13.528746       368.1359 
 2534   0.0000      13.557321       368.9135 
 2535   0.0000      13.583117       369.6154 
 2536   0.0000      13.672822       372.0564 
 2537   0.0000      13.699111       372.7718 
 2538   0.0000      13.725810       373.4983 
 2539   0.0000      13.788087       375.1929 
 2540   0.0000      13.852161       376.9365 
 2541   0.0000      14.005558       381.1106 
 2542   0.0000      14.132001       384.5513 
 2543   0.0000      14.188063       386.0768 
 2544   0.0000      14.230552       387.2330 
 2545   0.0000      14.269708       388.2985 
 2546   0.0000      14.343208       390.2985 
 2547   0.0000      14.380354       391.3093 
 2548   0.0000      14.444260       393.0483 
 2549   0.0000      14.494504       394.4155 
 2550   0.0000      14.515850       394.9964 
 2551   0.0000      14.592845       397.0915 
 2552   0.0000      14.695472       399.8841 
 2553   0.0000      14.738738       401.0615 
 2554   0.0000      14.845538       403.9676 
 2555   0.0000      14.881775       404.9537 
 2556   0.0000      15.002200       408.2306 
 2557   0.0000      15.113055       411.2471 
 2558   0.0000      15.943094       433.8336 
 2559   0.0000      16.111640       438.4200 
 2560   0.0000      16.582719       451.2387 
 2561   0.0000      17.084682       464.8978 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.278396
   1 H :    0.147328
   2 H :    0.258998
   3 C :   -0.468009
   4 H :    0.205626
   5 H :    0.182614
   6 C :   -0.310634
   7 H :    0.127444
   8 H :    0.173175
   9 C :   -0.000714
  10 H :    0.207600
  11 H :    0.193017
  12 O :   -0.642544
  13 H :    0.269145
  14 O :   -0.426932
  15 H :    0.266079
  16 O :   -0.569133
  17 H :    0.253502
  18 H :    0.310441
  19 O :   -0.511377
  20 H :    0.253735
  21 H :    0.246560
  22 O :   -0.365293
  23 H :    0.212201
  24 H :    0.181711
  25 O :   -0.552347
  26 H :    0.331027
  27 H :    0.226001
  28 O :   -0.571632
  29 H :    0.227743
  30 H :    0.322141
  31 O :   -0.550196
  32 H :    0.261609
  33 H :    0.286894
  34 O :   -0.563902
  35 H :    0.273110
  36 H :    0.326804
  37 O :   -0.643668
  38 H :    0.305829
  39 H :    0.332800
  40 O :   -0.416427
  41 H :    0.153995
  42 H :    0.232720
  43 O :   -0.593921
  44 H :    0.289195
  45 H :    0.325086
  46 O :   -0.640884
  47 H :    0.283783
  48 H :    0.341146
  49 O :   -0.601954
  50 H :    0.339482
  51 H :    0.303256
  52 O :   -0.543669
  53 H :    0.253508
  54 H :    0.264659
  55 O :   -0.592950
  56 H :    0.263067
  57 H :    0.328005
  58 O :   -0.669125
  59 H :    0.296198
  60 H :    0.359659
  61 O :   -0.592480
  62 H :    0.286915
  63 H :    0.348773
  64 O :   -0.650189
  65 H :    0.345228
  66 H :    0.280664
  67 O :   -0.565384
  68 H :    0.350817
  69 H :    0.234065
  70 O :   -0.573942
  71 H :    0.257921
  72 H :    0.330394
  73 O :   -0.498659
  74 H :    0.293117
  75 H :    0.211997
  76 O :   -0.539662
  77 H :    0.281369
  78 H :    0.265466
  79 O :   -0.652247
  80 H :    0.316414
  81 H :    0.346451
  82 O :   -0.525797
  83 H :    0.290288
  84 H :    0.239562
  85 O :   -0.520694
  86 H :    0.239678
  87 H :    0.311680
  88 O :   -0.583234
  89 H :    0.337780
  90 H :    0.276599
  91 O :   -0.519550
  92 H :    0.291986
  93 H :    0.192441
  94 O :   -0.444186
  95 H :    0.277642
  96 H :    0.166446
  97 O :   -0.522713
  98 H :    0.318162
  99 H :    0.209568
 100 O :   -0.466285
 101 H :    0.249710
 102 H :    0.200707
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.646784
   1 H :    0.172598
   2 H :    0.109621
   3 C :   -0.412327
   4 H :    0.159780
   5 H :    0.176504
   6 C :   -0.388556
   7 H :    0.194209
   8 H :    0.177390
   9 C :   -0.619214
  10 H :    0.121433
  11 H :    0.213045
  12 O :    0.328262
  13 H :   -0.090802
  14 O :    0.316391
  15 H :   -0.032237
  16 O :    0.225681
  17 H :   -0.129223
  18 H :   -0.075601
  19 O :    0.254684
  20 H :   -0.085584
  21 H :   -0.177279
  22 O :    0.262599
  23 H :   -0.087253
  24 H :   -0.116126
  25 O :    0.297098
  26 H :   -0.112826
  27 H :   -0.158050
  28 O :    0.226726
  29 H :   -0.110086
  30 H :   -0.098684
  31 O :    0.175253
  32 H :   -0.146377
  33 H :   -0.134573
  34 O :    0.268064
  35 H :   -0.146782
  36 H :   -0.104717
  37 O :    0.196180
  38 H :   -0.079848
  39 H :   -0.147431
  40 O :    0.316943
  41 H :   -0.164982
  42 H :   -0.134887
  43 O :    0.237062
  44 H :   -0.088418
  45 H :   -0.065549
  46 O :    0.155337
  47 H :   -0.176812
  48 H :   -0.054437
  49 O :    0.194583
  50 H :   -0.010327
  51 H :   -0.077856
  52 O :    0.237391
  53 H :   -0.143269
  54 H :   -0.162388
  55 O :    0.194739
  56 H :   -0.089319
  57 H :   -0.153500
  58 O :    0.138715
  59 H :   -0.093906
  60 H :   -0.039356
  61 O :    0.222786
  62 H :   -0.062235
  63 H :   -0.063724
  64 O :    0.130586
  65 H :   -0.045795
  66 H :   -0.126415
  67 O :    0.233499
  68 H :   -0.042191
  69 H :   -0.179790
  70 O :    0.238785
  71 H :   -0.184488
  72 H :   -0.064890
  73 O :    0.295495
  74 H :   -0.086765
  75 H :   -0.148225
  76 O :    0.288366
  77 H :   -0.059233
  78 H :   -0.180885
  79 O :    0.191916
  80 H :   -0.073678
  81 H :   -0.081068
  82 O :    0.283405
  83 H :   -0.105929
  84 H :   -0.134372
  85 O :    0.189694
  86 H :   -0.080904
  87 H :   -0.118280
  88 O :    0.249205
  89 H :   -0.075632
  90 H :   -0.121973
  91 O :    0.311333
  92 H :   -0.178536
  93 H :   -0.224049
  94 O :    0.240056
  95 H :   -0.064560
  96 H :   -0.188936
  97 O :    0.299444
  98 H :   -0.061205
  99 H :   -0.151666
 100 O :    0.280212
 101 H :   -0.178256
 102 H :   -0.166022
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 613 Q :    0.664500
 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.563621  s :     2.563621
      pz      :     0.919793  p :     2.534335
      px      :     0.803834
      py      :     0.810708
      dz2     :     0.204853  d :     1.067863
      dxz     :     0.142286
      dyz     :     0.264391
      dx2y2   :     0.212273
      dxy     :     0.244059
      f0      :     0.078406  f :     0.480965
      f+1     :     0.038823
      f-1     :     0.059260
      f+2     :     0.036304
      f-2     :     0.100355
      f+3     :     0.069989
      f-3     :     0.097828
  1 H s       :     0.656328  s :     0.656328
      pz      :     0.038134  p :     0.144959
      px      :     0.068314
      py      :     0.038511
      dz2     :     0.002616  d :     0.026114
      dxz     :     0.007103
      dyz     :     0.002483
      dx2y2   :     0.006594
      dxy     :     0.007318
  2 H s       :     0.685693  s :     0.685693
      pz      :     0.073856  p :     0.170710
      px      :     0.044472
      py      :     0.052382
      dz2     :     0.011944  d :     0.033976
      dxz     :     0.005822
      dyz     :     0.009607
      dx2y2   :     0.002466
      dxy     :     0.004136
  3 C s       :     2.557449  s :     2.557449
      pz      :     0.891227  p :     2.605943
      px      :     0.849182
      py      :     0.865533
      dz2     :     0.254512  d :     0.881053
      dxz     :     0.143396
      dyz     :     0.225664
      dx2y2   :     0.072245
      dxy     :     0.185236
      f0      :     0.090866  f :     0.367882
      f+1     :     0.057750
      f-1     :     0.066622
      f+2     :     0.039754
      f-2     :     0.068087
      f+3     :     0.023722
      f-3     :     0.021081
  4 H s       :     0.651843  s :     0.651843
      pz      :     0.042870  p :     0.157383
      px      :     0.057081
      py      :     0.057433
      dz2     :     0.003703  d :     0.030993
      dxz     :     0.004512
      dyz     :     0.005721
      dx2y2   :     0.009289
      dxy     :     0.007768
  5 H s       :     0.642635  s :     0.642635
      pz      :     0.041165  p :     0.152168
      px      :     0.064794
      py      :     0.046210
      dz2     :     0.002874  d :     0.028692
      dxz     :     0.006756
      dyz     :     0.002521
      dx2y2   :     0.007903
      dxy     :     0.008639
  6 C s       :     2.574866  s :     2.574866
      pz      :     0.865972  p :     2.592711
      px      :     0.863344
      py      :     0.863394
      dz2     :     0.163139  d :     0.871889
      dxz     :     0.158314
      dyz     :     0.215663
      dx2y2   :     0.151677
      dxy     :     0.183096
      f0      :     0.073009  f :     0.349091
      f+1     :     0.039968
      f-1     :     0.039675
      f+2     :     0.039261
      f-2     :     0.061193
      f+3     :     0.060631
      f-3     :     0.035355
  7 H s       :     0.648933  s :     0.648933
      pz      :     0.034667  p :     0.132367
      px      :     0.053630
      py      :     0.044070
      dz2     :     0.003274  d :     0.024492
      dxz     :     0.004985
      dyz     :     0.003266
      dx2y2   :     0.006315
      dxy     :     0.006652
  8 H s       :     0.648522  s :     0.648522
      pz      :     0.052605  p :     0.147958
      px      :     0.037122
      py      :     0.058231
      dz2     :     0.006334  d :     0.026129
      dxz     :     0.002833
      dyz     :     0.007195
      dx2y2   :     0.004220
      dxy     :     0.005548
  9 C s       :     2.580395  s :     2.580395
      pz      :     0.734188  p :     2.526864
      px      :     0.914756
      py      :     0.877920
      dz2     :     0.205382  d :     1.040318
      dxz     :     0.248715
      dyz     :     0.239245
      dx2y2   :     0.173425
      dxy     :     0.173551
      f0      :     0.110636  f :     0.471637
      f+1     :     0.072148
      f-1     :     0.052087
      f+2     :     0.070802
      f-2     :     0.073379
      f+3     :     0.059589
      f-3     :     0.032996
 10 H s       :     0.676373  s :     0.676373
      pz      :     0.048437  p :     0.169063
      px      :     0.062781
      py      :     0.057845
      dz2     :     0.005160  d :     0.033130
      dxz     :     0.007658
      dyz     :     0.004115
      dx2y2   :     0.007929
      dxy     :     0.008270
 11 H s       :     0.643368  s :     0.643368
      pz      :     0.038314  p :     0.121951
      px      :     0.030577
      py      :     0.053060
      dz2     :     0.003717  d :     0.021636
      dxz     :     0.001909
      dyz     :     0.006780
      dx2y2   :     0.004121
      dxy     :     0.005110
 12 O s       :     3.111874  s :     3.111874
      pz      :     1.363000  p :     4.195708
      px      :     1.486378
      py      :     1.346330
      dz2     :     0.083569  d :     0.298216
      dxz     :     0.067808
      dyz     :     0.082735
      dx2y2   :     0.023187
      dxy     :     0.040917
      f0      :     0.015348  f :     0.065940
      f+1     :     0.012145
      f-1     :     0.017172
      f+2     :     0.006655
      f-2     :     0.008554
      f+3     :     0.003863
      f-3     :     0.002203
 13 H s       :     0.583476  s :     0.583476
      pz      :     0.087029  p :     0.403672
      px      :     0.122947
      py      :     0.193696
      dz2     :     0.008864  d :     0.103654
      dxz     :     0.005345
      dyz     :     0.025997
      dx2y2   :     0.032097
      dxy     :     0.031352
 14 O s       :     3.114016  s :     3.114016
      pz      :     1.416938  p :     4.190775
      px      :     1.482734
      py      :     1.291103
      dz2     :     0.032309  d :     0.309203
      dxz     :     0.038954
      dyz     :     0.089845
      dx2y2   :     0.086951
      dxy     :     0.061143
      f0      :     0.006256  f :     0.069615
      f+1     :     0.005896
      f-1     :     0.010767
      f+2     :     0.007191
      f-2     :     0.013534
      f+3     :     0.012490
      f-3     :     0.013481
 15 H s       :     0.571953  s :     0.571953
      pz      :     0.143600  p :     0.362301
      px      :     0.095104
      py      :     0.123597
      dz2     :     0.027872  d :     0.097983
      dxz     :     0.016380
      dyz     :     0.024964
      dx2y2   :     0.012143
      dxy     :     0.016624
 16 O s       :     3.200615  s :     3.200615
      pz      :     1.561746  p :     4.448134
      px      :     1.336885
      py      :     1.549503
      dz2     :     0.010110  d :     0.105718
      dxz     :     0.022834
      dyz     :     0.022556
      dx2y2   :     0.015807
      dxy     :     0.034411
      f0      :     0.001948  f :     0.019851
      f+1     :     0.002816
      f-1     :     0.001379
      f+2     :     0.000403
      f-2     :     0.006294
      f+3     :     0.002398
      f-3     :     0.004614
 17 H s       :     0.622716  s :     0.622716
      pz      :     0.104513  p :     0.407233
      px      :     0.180607
      py      :     0.122113
      dz2     :     0.010576  d :     0.099275
      dxz     :     0.026822
      dyz     :     0.006532
      dx2y2   :     0.025712
      dxy     :     0.029634
 18 H s       :     0.592194  s :     0.592194
      pz      :     0.154494  p :     0.397635
      px      :     0.100231
      py      :     0.142910
      dz2     :     0.020220  d :     0.085772
      dxz     :     0.013745
      dyz     :     0.017534
      dx2y2   :     0.016649
      dxy     :     0.017625
 19 O s       :     3.188452  s :     3.188452
      pz      :     1.426812  p :     4.408308
      px      :     1.476952
      py      :     1.504544
      dz2     :     0.048476  d :     0.126388
      dxz     :     0.014064
      dyz     :     0.006091
      dx2y2   :     0.013580
      dxy     :     0.044177
      f0      :     0.006439  f :     0.022169
      f+1     :     0.004916
      f-1     :     0.002915
      f+2     :     0.000293
      f-2     :     0.001179
      f+3     :     0.002941
      f-3     :     0.003486
 20 H s       :     0.603301  s :     0.603301
      pz      :     0.193293  p :     0.387885
      px      :     0.099133
      py      :     0.095460
      dz2     :     0.034903  d :     0.094398
      dxz     :     0.026632
      dyz     :     0.026531
      dx2y2   :     0.003033
      dxy     :     0.003298
 21 H s       :     0.605744  s :     0.605744
      pz      :     0.101787  p :     0.466438
      px      :     0.171721
      py      :     0.192930
      dz2     :     0.008101  d :     0.105097
      dxz     :     0.016578
      dyz     :     0.018295
      dx2y2   :     0.037417
      dxy     :     0.024707
 22 O s       :     3.185261  s :     3.185261
      pz      :     1.343298  p :     4.425724
      px      :     1.529741
      py      :     1.552685
      dz2     :     0.012553  d :     0.105617
      dxz     :     0.038326
      dyz     :     0.022866
      dx2y2   :     0.022235
      dxy     :     0.009637
      f0      :     0.002196  f :     0.020799
      f+1     :     0.004811
      f-1     :     0.002034
      f+2     :     0.004235
      f-2     :     0.004874
      f+3     :     0.002338
      f-3     :     0.000312
 23 H s       :     0.615453  s :     0.615453
      pz      :     0.124480  p :     0.373231
      px      :     0.144273
      py      :     0.104478
      dz2     :     0.025508  d :     0.098569
      dxz     :     0.025765
      dyz     :     0.020416
      dx2y2   :     0.013920
      dxy     :     0.012961
 24 H s       :     0.622901  s :     0.622901
      pz      :     0.117314  p :     0.391077
      px      :     0.119136
      py      :     0.154627
      dz2     :     0.024393  d :     0.102148
      dxz     :     0.019975
      dyz     :     0.021569
      dx2y2   :     0.019176
      dxy     :     0.017034
 25 O s       :     3.158479  s :     3.158479
      pz      :     1.453595  p :     4.419387
      px      :     1.453100
      py      :     1.512692
      dz2     :     0.029463  d :     0.106304
      dxz     :     0.017088
      dyz     :     0.023866
      dx2y2   :     0.014741
      dxy     :     0.021147
      f0      :     0.001247  f :     0.018732
      f+1     :     0.004265
      f-1     :     0.005049
      f+2     :     0.003024
      f-2     :     0.000744
      f+3     :     0.000926
      f-3     :     0.003477
 26 H s       :     0.605051  s :     0.605051
      pz      :     0.087797  p :     0.415368
      px      :     0.211833
      py      :     0.115738
      dz2     :     0.009692  d :     0.092408
      dxz     :     0.021605
      dyz     :     0.005829
      dx2y2   :     0.029354
      dxy     :     0.025928
 27 H s       :     0.633435  s :     0.633435
      pz      :     0.180481  p :     0.416600
      px      :     0.098008
      py      :     0.138111
      dz2     :     0.036298  d :     0.108016
      dxz     :     0.022194
      dyz     :     0.027653
      dx2y2   :     0.010943
      dxy     :     0.010928
 28 O s       :     3.213853  s :     3.213853
      pz      :     1.609186  p :     4.423851
      px      :     1.373492
      py      :     1.441172
      dz2     :     0.028750  d :     0.114093
      dxz     :     0.009529
      dyz     :     0.014592
      dx2y2   :     0.042975
      dxy     :     0.018247
      f0      :     0.001896  f :     0.021476
      f+1     :     0.002926
      f-1     :     0.001922
      f+2     :     0.001202
      f-2     :     0.000902
      f+3     :     0.007765
      f-3     :     0.004864
 29 H s       :     0.613376  s :     0.613376
      pz      :     0.111786  p :     0.398487
      px      :     0.096607
      py      :     0.190094
      dz2     :     0.010647  d :     0.098223
      dxz     :     0.003813
      dyz     :     0.030252
      dx2y2   :     0.030174
      dxy     :     0.023337
 30 H s       :     0.594309  s :     0.594309
      pz      :     0.096889  p :     0.416550
      px      :     0.235388
      py      :     0.084273
      dz2     :     0.007954  d :     0.087825
      dxz     :     0.029710
      dyz     :     0.000202
      dx2y2   :     0.023161
      dxy     :     0.026797
 31 O s       :     3.208349  s :     3.208349
      pz      :     1.529850  p :     4.520131
      px      :     1.604395
      py      :     1.385886
      dz2     :     0.017443  d :     0.079503
      dxz     :     0.007182
      dyz     :     0.030805
      dx2y2   :     0.007604
      dxy     :     0.016469
      f0      :     0.002807  f :     0.016764
      f+1     :     0.001346
      f-1     :     0.005217
      f+2     :     0.001551
      f-2     :     0.002503
      f+3     :     0.002237
      f-3     :     0.001103
 32 H s       :     0.622751  s :     0.622751
      pz      :     0.116767  p :     0.425814
      px      :     0.134808
      py      :     0.174239
      dz2     :     0.009977  d :     0.097813
      dxz     :     0.009967
      dyz     :     0.025109
      dx2y2   :     0.028355
      dxy     :     0.024404
 33 H s       :     0.609311  s :     0.609311
      pz      :     0.210313  p :     0.429214
      px      :     0.105144
      py      :     0.113758
      dz2     :     0.029295  d :     0.096047
      dxz     :     0.023067
      dyz     :     0.023011
      dx2y2   :     0.009976
      dxy     :     0.010698
 34 O s       :     3.186896  s :     3.186896
      pz      :     1.400585  p :     4.443161
      px      :     1.476934
      py      :     1.565642
      dz2     :     0.017646  d :     0.084624
      dxz     :     0.017278
      dyz     :     0.022259
      dx2y2   :     0.005422
      dxy     :     0.022018
      f0      :     0.002558  f :     0.017256
      f+1     :     0.000611
      f-1     :     0.004628
      f+2     :     0.001232
      f-2     :     0.004553
      f+3     :     0.000909
      f-3     :     0.002764
 35 H s       :     0.625279  s :     0.625279
      pz      :     0.176969  p :     0.419017
      px      :     0.103313
      py      :     0.138735
      dz2     :     0.032246  d :     0.102486
      dxz     :     0.022702
      dyz     :     0.028310
      dx2y2   :     0.009652
      dxy     :     0.009576
 36 H s       :     0.617247  s :     0.617247
      pz      :     0.099315  p :     0.384537
      px      :     0.147873
      py      :     0.137349
      dz2     :     0.018566  d :     0.102933
      dxz     :     0.018326
      dyz     :     0.014289
      dx2y2   :     0.027700
      dxy     :     0.024052
 37 O s       :     3.206008  s :     3.206008
      pz      :     1.619791  p :     4.495307
      px      :     1.586523
      py      :     1.288993
      dz2     :     0.016426  d :     0.085744
      dxz     :     0.009720
      dyz     :     0.014900
      dx2y2   :     0.013247
      dxy     :     0.031452
      f0      :     0.001890  f :     0.016761
      f+1     :     0.001308
      f-1     :     0.001421
      f+2     :     0.001173
      f-2     :     0.003819
      f+3     :     0.005781
      f-3     :     0.001369
 38 H s       :     0.622663  s :     0.622663
      pz      :     0.106557  p :     0.362721
      px      :     0.119707
      py      :     0.136458
      dz2     :     0.008937  d :     0.094464
      dxz     :     0.005527
      dyz     :     0.027068
      dx2y2   :     0.023633
      dxy     :     0.029299
 39 H s       :     0.600030  s :     0.600030
      pz      :     0.148326  p :     0.452251
      px      :     0.166691
      py      :     0.137234
      dz2     :     0.016179  d :     0.095150
      dxz     :     0.015163
      dyz     :     0.019196
      dx2y2   :     0.022241
      dxy     :     0.022371
 40 O s       :     3.165918  s :     3.165918
      pz      :     1.568184  p :     4.414086
      px      :     1.324240
      py      :     1.521663
      dz2     :     0.009852  d :     0.083633
      dxz     :     0.014811
      dyz     :     0.013654
      dx2y2   :     0.012550
      dxy     :     0.032766
      f0      :     0.000785  f :     0.019419
      f+1     :     0.002761
      f-1     :     0.002150
      f+2     :     0.000724
      f-2     :     0.005155
      f+3     :     0.002175
      f-3     :     0.005669
 41 H s       :     0.635019  s :     0.635019
      pz      :     0.156403  p :     0.421858
      px      :     0.113830
      py      :     0.151625
      dz2     :     0.028062  d :     0.108106
      dxz     :     0.019289
      dyz     :     0.019432
      dx2y2   :     0.021094
      dxy     :     0.020229
 42 H s       :     0.618114  s :     0.618114
      pz      :     0.113596  p :     0.410555
      px      :     0.152328
      py      :     0.144631
      dz2     :     0.008408  d :     0.106218
      dxz     :     0.026348
      dyz     :     0.010719
      dx2y2   :     0.031583
      dxy     :     0.029160
 43 O s       :     3.203681  s :     3.203681
      pz      :     1.602425  p :     4.438521
      px      :     1.317210
      py      :     1.518886
      dz2     :     0.020999  d :     0.101609
      dxz     :     0.015204
      dyz     :     0.016793
      dx2y2   :     0.014427
      dxy     :     0.034186
      f0      :     0.001566  f :     0.019126
      f+1     :     0.002273
      f-1     :     0.002286
      f+2     :     0.001014
      f-2     :     0.001956
      f+3     :     0.004582
      f-3     :     0.005450
 44 H s       :     0.621460  s :     0.621460
      pz      :     0.114047  p :     0.368541
      px      :     0.135940
      py      :     0.118555
      dz2     :     0.013108  d :     0.098417
      dxz     :     0.026529
      dyz     :     0.008690
      dx2y2   :     0.021909
      dxy     :     0.028180
 45 H s       :     0.606738  s :     0.606738
      pz      :     0.102831  p :     0.361083
      px      :     0.104570
      py      :     0.153682
      dz2     :     0.008588  d :     0.097729
      dxz     :     0.015155
      dyz     :     0.018765
      dx2y2   :     0.030084
      dxy     :     0.025137
 46 O s       :     3.228685  s :     3.228685
      pz      :     1.428812  p :     4.531218
      px      :     1.458670
      py      :     1.643735
      dz2     :     0.028278  d :     0.067445
      dxz     :     0.009608
      dyz     :     0.002091
      dx2y2   :     0.009471
      dxy     :     0.017997
      f0      :     0.006044  f :     0.017316
      f+1     :     0.003917
      f-1     :     0.001817
      f+2     :     0.000122
      f-2     :     0.000790
      f+3     :     0.000640
      f-3     :     0.003985
 47 H s       :     0.609888  s :     0.609888
      pz      :     0.094211  p :     0.467240
      px      :     0.221655
      py      :     0.151373
      dz2     :     0.008961  d :     0.099685
      dxz     :     0.024041
      dyz     :     0.005710
      dx2y2   :     0.031135
      dxy     :     0.029839
 48 H s       :     0.604071  s :     0.604071
      pz      :     0.167281  p :     0.357338
      px      :     0.085136
      py      :     0.104920
      dz2     :     0.033674  d :     0.093029
      dxz     :     0.025413
      dyz     :     0.030381
      dx2y2   :     0.001758
      dxy     :     0.001803
 49 O s       :     3.237461  s :     3.237461
      pz      :     1.316804  p :     4.459555
      px      :     1.557720
      py      :     1.585031
      dz2     :     0.020430  d :     0.089421
      dxz     :     0.019249
      dyz     :     0.025799
      dx2y2   :     0.010767
      dxy     :     0.013177
      f0      :     0.002984  f :     0.018979
      f+1     :     0.003055
      f-1     :     0.004132
      f+2     :     0.000714
      f-2     :     0.005470
      f+3     :     0.000842
      f-3     :     0.001782
 50 H s       :     0.592058  s :     0.592058
      pz      :     0.088667  p :     0.331982
      px      :     0.122566
      py      :     0.120748
      dz2     :     0.017702  d :     0.086287
      dxz     :     0.016523
      dyz     :     0.015992
      dx2y2   :     0.018998
      dxy     :     0.017073
 51 H s       :     0.612992  s :     0.612992
      pz      :     0.142981  p :     0.368346
      px      :     0.108430
      py      :     0.116935
      dz2     :     0.026462  d :     0.096517
      dxz     :     0.029027
      dyz     :     0.029618
      dx2y2   :     0.006475
      dxy     :     0.004935
 52 O s       :     3.189280  s :     3.189280
      pz      :     1.568899  p :     4.452911
      px      :     1.395384
      py      :     1.488628
      dz2     :     0.014373  d :     0.101967
      dxz     :     0.032513
      dyz     :     0.017192
      dx2y2   :     0.014042
      dxy     :     0.023847
      f0      :     0.001361  f :     0.018452
      f+1     :     0.003223
      f-1     :     0.001853
      f+2     :     0.003997
      f-2     :     0.003185
      f+3     :     0.004423
      f-3     :     0.000410
 53 H s       :     0.621073  s :     0.621073
      pz      :     0.117284  p :     0.420003
      px      :     0.116945
      py      :     0.185775
      dz2     :     0.009949  d :     0.102193
      dxz     :     0.012827
      dyz     :     0.022946
      dx2y2   :     0.033729
      dxy     :     0.022742
 54 H s       :     0.608247  s :     0.608247
      pz      :     0.199695  p :     0.452654
      px      :     0.152008
      py      :     0.100951
      dz2     :     0.028599  d :     0.101487
      dxz     :     0.024930
      dyz     :     0.014202
      dx2y2   :     0.015026
      dxy     :     0.018730
 55 O s       :     3.204821  s :     3.204821
      pz      :     1.500460  p :     4.510910
      px      :     1.403869
      py      :     1.606580
      dz2     :     0.016544  d :     0.073653
      dxz     :     0.018426
      dyz     :     0.013704
      dx2y2   :     0.007792
      dxy     :     0.017187
      f0      :     0.001035  f :     0.015877
      f+1     :     0.003607
      f-1     :     0.003331
      f+2     :     0.000143
      f-2     :     0.003184
      f+3     :     0.000473
      f-3     :     0.004105
 56 H s       :     0.628462  s :     0.628462
      pz      :     0.090792  p :     0.366237
      px      :     0.146565
      py      :     0.128881
      dz2     :     0.010433  d :     0.094620
      dxz     :     0.021243
      dyz     :     0.007421
      dx2y2   :     0.028105
      dxy     :     0.027418
 57 H s       :     0.587405  s :     0.587405
      pz      :     0.212218  p :     0.467412
      px      :     0.111176
      py      :     0.144018
      dz2     :     0.032178  d :     0.098683
      dxz     :     0.020867
      dyz     :     0.025467
      dx2y2   :     0.009522
      dxy     :     0.010649
 58 O s       :     3.233736  s :     3.233736
      pz      :     1.516085  p :     4.551315
      px      :     1.495666
      py      :     1.539564
      dz2     :     0.009163  d :     0.060401
      dxz     :     0.008303
      dyz     :     0.017776
      dx2y2   :     0.011734
      dxy     :     0.013424
      f0      :     0.001143  f :     0.015833
      f+1     :     0.001910
      f-1     :     0.003290
      f+2     :     0.003640
      f-2     :     0.001087
      f+3     :     0.001532
      f-3     :     0.003231
 59 H s       :     0.624176  s :     0.624176
      pz      :     0.094567  p :     0.374366
      px      :     0.175280
      py      :     0.104519
      dz2     :     0.012244  d :     0.095364
      dxz     :     0.023611
      dyz     :     0.006177
      dx2y2   :     0.027642
      dxy     :     0.025690
 60 H s       :     0.599580  s :     0.599580
      pz      :     0.141475  p :     0.349559
      px      :     0.083999
      py      :     0.124085
      dz2     :     0.027582  d :     0.090216
      dxz     :     0.016041
      dyz     :     0.023643
      dx2y2   :     0.011088
      dxy     :     0.011862
 61 O s       :     3.227956  s :     3.227956
      pz      :     1.314354  p :     4.455024
      px      :     1.619383
      py      :     1.521287
      dz2     :     0.023501  d :     0.076824
      dxz     :     0.002984
      dyz     :     0.027404
      dx2y2   :     0.020250
      dxy     :     0.002684
      f0      :     0.004050  f :     0.017410
      f+1     :     0.001621
      f-1     :     0.004174
      f+2     :     0.003488
      f-2     :     0.001334
      f+3     :     0.001881
      f-3     :     0.000861
 62 H s       :     0.624733  s :     0.624733
      pz      :     0.088836  p :     0.348060
      px      :     0.105792
      py      :     0.153432
      dz2     :     0.018261  d :     0.089442
      dxz     :     0.011289
      dyz     :     0.021312
      dx2y2   :     0.018698
      dxy     :     0.019882
 63 H s       :     0.608250  s :     0.608250
      pz      :     0.153071  p :     0.360324
      px      :     0.104821
      py      :     0.102432
      dz2     :     0.028623  d :     0.095149
      dxz     :     0.030520
      dyz     :     0.030709
      dx2y2   :     0.002517
      dxy     :     0.002781
 64 O s       :     3.238981  s :     3.238981
      pz      :     1.565133  p :     4.549158
      px      :     1.324699
      py      :     1.659326
      dz2     :     0.005136  d :     0.064023
      dxz     :     0.029571
      dyz     :     0.002883
      dx2y2   :     0.015446
      dxy     :     0.010986
      f0      :     0.002164  f :     0.017251
      f+1     :     0.003444
      f-1     :     0.000429
      f+2     :     0.003595
      f-2     :     0.004300
      f+3     :     0.000330
      f-3     :     0.002989
 65 H s       :     0.605206  s :     0.605206
      pz      :     0.141126  p :     0.350535
      px      :     0.101511
      py      :     0.107898
      dz2     :     0.023994  d :     0.090053
      dxz     :     0.022254
      dyz     :     0.015262
      dx2y2   :     0.012653
      dxy     :     0.015891
 66 H s       :     0.612121  s :     0.612121
      pz      :     0.127013  p :     0.416940
      px      :     0.166246
      py      :     0.123681
      dz2     :     0.012961  d :     0.097354
      dxz     :     0.026816
      dyz     :     0.008954
      dx2y2   :     0.022425
      dxy     :     0.026198
 67 O s       :     3.204178  s :     3.204178
      pz      :     1.582177  p :     4.485180
      px      :     1.362839
      py      :     1.540164
      dz2     :     0.009346  d :     0.061615
      dxz     :     0.015311
      dyz     :     0.004860
      dx2y2   :     0.004451
      dxy     :     0.027647
      f0      :     0.000482  f :     0.015528
      f+1     :     0.002583
      f-1     :     0.001932
      f+2     :     0.000981
      f-2     :     0.003356
      f+3     :     0.003243
      f-3     :     0.002951
 68 H s       :     0.609687  s :     0.609687
      pz      :     0.092536  p :     0.344803
      px      :     0.112155
      py      :     0.140112
      dz2     :     0.008455  d :     0.087701
      dxz     :     0.014748
      dyz     :     0.013372
      dx2y2   :     0.027066
      dxy     :     0.024059
 69 H s       :     0.647431  s :     0.647431
      pz      :     0.155164  p :     0.420546
      px      :     0.133101
      py      :     0.132280
      dz2     :     0.030231  d :     0.111814
      dxz     :     0.023239
      dyz     :     0.016866
      dx2y2   :     0.017918
      dxy     :     0.023559
 70 O s       :     3.191447  s :     3.191447
      pz      :     1.432900  p :     4.474194
      px      :     1.527395
      py      :     1.513899
      dz2     :     0.010162  d :     0.078881
      dxz     :     0.024195
      dyz     :     0.022643
      dx2y2   :     0.002368
      dxy     :     0.019513
      f0      :     0.001979  f :     0.016693
      f+1     :     0.002521
      f-1     :     0.002153
      f+2     :     0.001534
      f-2     :     0.005033
      f+3     :     0.000799
      f-3     :     0.002674
 71 H s       :     0.627239  s :     0.627239
      pz      :     0.179886  p :     0.454212
      px      :     0.131582
      py      :     0.142743
      dz2     :     0.031609  d :     0.103038
      dxz     :     0.024021
      dyz     :     0.021941
      dx2y2   :     0.011730
      dxy     :     0.013736
 72 H s       :     0.612341  s :     0.612341
      pz      :     0.094848  p :     0.358114
      px      :     0.148563
      py      :     0.114703
      dz2     :     0.016539  d :     0.094435
      dxz     :     0.019189
      dyz     :     0.011884
      dx2y2   :     0.024448
      dxy     :     0.022375
 73 O s       :     3.178658  s :     3.178658
      pz      :     1.370715  p :     4.423115
      px      :     1.538721
      py      :     1.513680
      dz2     :     0.018904  d :     0.084941
      dxz     :     0.020700
      dyz     :     0.017867
      dx2y2   :     0.007141
      dxy     :     0.020328
      f0      :     0.003359  f :     0.017791
      f+1     :     0.004840
      f-1     :     0.000851
      f+2     :     0.001022
      f-2     :     0.004091
      f+3     :     0.001773
      f-3     :     0.001855
 74 H s       :     0.615034  s :     0.615034
      pz      :     0.151790  p :     0.372491
      px      :     0.120124
      py      :     0.100577
      dz2     :     0.030978  d :     0.099239
      dxz     :     0.029762
      dyz     :     0.025669
      dx2y2   :     0.006013
      dxy     :     0.006818
 75 H s       :     0.635367  s :     0.635367
      pz      :     0.100257  p :     0.404496
      px      :     0.158187
      py      :     0.146053
      dz2     :     0.018406  d :     0.108362
      dxz     :     0.017618
      dyz     :     0.015595
      dx2y2   :     0.032098
      dxy     :     0.024645
 76 O s       :     3.175153  s :     3.175153
      pz      :     1.478656  p :     4.424743
      px      :     1.640489
      py      :     1.305597
      dz2     :     0.026597  d :     0.093735
      dxz     :     0.008664
      dyz     :     0.028280
      dx2y2   :     0.024357
      dxy     :     0.005837
      f0      :     0.002573  f :     0.018004
      f+1     :     0.000940
      f-1     :     0.007723
      f+2     :     0.001320
      f-2     :     0.001028
      f+3     :     0.000791
      f-3     :     0.003628
 77 H s       :     0.617549  s :     0.617549
      pz      :     0.086215  p :     0.349618
      px      :     0.105366
      py      :     0.158038
      dz2     :     0.007543  d :     0.092067
      dxz     :     0.000363
      dyz     :     0.028526
      dx2y2   :     0.023595
      dxy     :     0.032040
 78 H s       :     0.632431  s :     0.632431
      pz      :     0.211705  p :     0.439807
      px      :     0.129609
      py      :     0.098493
      dz2     :     0.036282  d :     0.108648
      dxz     :     0.031302
      dyz     :     0.023662
      dx2y2   :     0.008425
      dxy     :     0.008977
 79 O s       :     3.213051  s :     3.213051
      pz      :     1.447194  p :     4.486212
      px      :     1.524099
      py      :     1.514919
      dz2     :     0.018805  d :     0.090176
      dxz     :     0.020352
      dyz     :     0.016602
      dx2y2   :     0.003951
      dxy     :     0.030467
      f0      :     0.002559  f :     0.018645
      f+1     :     0.002498
      f-1     :     0.004307
      f+2     :     0.001095
      f-2     :     0.003339
      f+3     :     0.003561
      f-3     :     0.001286
 80 H s       :     0.613026  s :     0.613026
      pz      :     0.154544  p :     0.364727
      px      :     0.102891
      py      :     0.107292
      dz2     :     0.031599  d :     0.095924
      dxz     :     0.024018
      dyz     :     0.025881
      dx2y2   :     0.006232
      dxy     :     0.008194
 81 H s       :     0.582740  s :     0.582740
      pz      :     0.110116  p :     0.407782
      px      :     0.139043
      py      :     0.158624
      dz2     :     0.014230  d :     0.090545
      dxz     :     0.011839
      dyz     :     0.015252
      dx2y2   :     0.025999
      dxy     :     0.023225
 82 O s       :     3.176917  s :     3.176917
      pz      :     1.581559  p :     4.440126
      px      :     1.437391
      py      :     1.421176
      dz2     :     0.007281  d :     0.083255
      dxz     :     0.010943
      dyz     :     0.012815
      dx2y2   :     0.044402
      dxy     :     0.007814
      f0      :     0.002384  f :     0.016297
      f+1     :     0.001102
      f-1     :     0.000884
      f+2     :     0.004211
      f-2     :     0.000250
      f+3     :     0.003489
      f-3     :     0.003977
 83 H s       :     0.625633  s :     0.625633
      pz      :     0.121433  p :     0.379781
      px      :     0.089323
      py      :     0.169025
      dz2     :     0.016674  d :     0.100516
      dxz     :     0.005112
      dyz     :     0.030073
      dx2y2   :     0.023519
      dxy     :     0.025137
 84 H s       :     0.639504  s :     0.639504
      pz      :     0.122806  p :     0.390837
      px      :     0.175974
      py      :     0.092057
      dz2     :     0.016725  d :     0.104031
      dxz     :     0.029918
      dyz     :     0.005776
      dx2y2   :     0.026805
      dxy     :     0.024807
 85 O s       :     3.209808  s :     3.209808
      pz      :     1.408925  p :     4.489918
      px      :     1.541429
      py      :     1.539563
      dz2     :     0.015870  d :     0.093282
      dxz     :     0.025119
      dyz     :     0.024509
      dx2y2   :     0.012488
      dxy     :     0.015296
      f0      :     0.002606  f :     0.017299
      f+1     :     0.003891
      f-1     :     0.000993
      f+2     :     0.001597
      f-2     :     0.004300
      f+3     :     0.002548
      f-3     :     0.001364
 86 H s       :     0.624575  s :     0.624575
      pz      :     0.093719  p :     0.361365
      px      :     0.133333
      py      :     0.134314
      dz2     :     0.016788  d :     0.094964
      dxz     :     0.015685
      dyz     :     0.015519
      dx2y2   :     0.024778
      dxy     :     0.022194
 87 H s       :     0.609642  s :     0.609642
      pz      :     0.182810  p :     0.415041
      px      :     0.117787
      py      :     0.114444
      dz2     :     0.029817  d :     0.093597
      dxz     :     0.026072
      dyz     :     0.022495
      dx2y2   :     0.006981
      dxy     :     0.008233
 88 O s       :     3.203483  s :     3.203483
      pz      :     1.484536  p :     4.443369
      px      :     1.389542
      py      :     1.569291
      dz2     :     0.017557  d :     0.084394
      dxz     :     0.022699
      dyz     :     0.021249
      dx2y2   :     0.010272
      dxy     :     0.012616
      f0      :     0.002935  f :     0.019550
      f+1     :     0.003419
      f-1     :     0.004300
      f+2     :     0.002124
      f-2     :     0.003662
      f+3     :     0.001515
      f-3     :     0.001594
 89 H s       :     0.609274  s :     0.609274
      pz      :     0.157927  p :     0.368105
      px      :     0.094015
      py      :     0.116163
      dz2     :     0.029290  d :     0.098253
      dxz     :     0.020635
      dyz     :     0.024018
      dx2y2   :     0.013973
      dxy     :     0.010337
 90 H s       :     0.625869  s :     0.625869
      pz      :     0.117479  p :     0.400633
      px      :     0.166532
      py      :     0.116622
      dz2     :     0.010823  d :     0.095471
      dxz     :     0.026720
      dyz     :     0.008538
      dx2y2   :     0.025565
      dxy     :     0.023825
 91 O s       :     3.146931  s :     3.146931
      pz      :     1.317550  p :     4.452244
      px      :     1.536727
      py      :     1.597967
      dz2     :     0.021853  d :     0.073377
      dxz     :     0.022903
      dyz     :     0.018422
      dx2y2   :     0.006908
      dxy     :     0.003291
      f0      :     0.002815  f :     0.016115
      f+1     :     0.001501
      f-1     :     0.004638
      f+2     :     0.001918
      f-2     :     0.003639
      f+3     :     0.000526
      f-3     :     0.001078
 92 H s       :     0.612246  s :     0.612246
      pz      :     0.210017  p :     0.462927
      px      :     0.111087
      py      :     0.141822
      dz2     :     0.029954  d :     0.103364
      dxz     :     0.029679
      dyz     :     0.030511
      dx2y2   :     0.007485
      dxy     :     0.005735
 93 H s       :     0.659243  s :     0.659243
      pz      :     0.121221  p :     0.443735
      px      :     0.175830
      py      :     0.146684
      dz2     :     0.029249  d :     0.121072
      dxz     :     0.023542
      dyz     :     0.019721
      dx2y2   :     0.025347
      dxy     :     0.023213
 94 O s       :     3.202188  s :     3.202188
      pz      :     1.673329  p :     4.468372
      px      :     1.285105
      py      :     1.509938
      dz2     :     0.011595  d :     0.070630
      dxz     :     0.003862
      dyz     :     0.001998
      dx2y2   :     0.012598
      dxy     :     0.040577
      f0      :     0.001011  f :     0.018753
      f+1     :     0.002328
      f-1     :     0.001919
      f+2     :     0.000230
      f-2     :     0.000090
      f+3     :     0.006245
      f-3     :     0.006930
 95 H s       :     0.599833  s :     0.599833
      pz      :     0.106345  p :     0.374457
      px      :     0.142966
      py      :     0.125146
      dz2     :     0.007792  d :     0.090270
      dxz     :     0.022478
      dyz     :     0.009235
      dx2y2   :     0.023279
      dxy     :     0.027486
 96 H s       :     0.644867  s :     0.644867
      pz      :     0.136191  p :     0.429505
      px      :     0.120899
      py      :     0.172414
      dz2     :     0.008771  d :     0.114564
      dxz     :     0.020411
      dyz     :     0.023033
      dx2y2   :     0.035978
      dxy     :     0.026371
 97 O s       :     3.171566  s :     3.171566
      pz      :     1.455978  p :     4.411990
      px      :     1.449638
      py      :     1.506374
      dz2     :     0.011253  d :     0.097077
      dxz     :     0.016082
      dyz     :     0.024379
      dx2y2   :     0.023493
      dxy     :     0.021870
      f0      :     0.002135  f :     0.019923
      f+1     :     0.000877
      f-1     :     0.003717
      f+2     :     0.005876
      f-2     :     0.000999
      f+3     :     0.004822
      f-3     :     0.001498
 98 H s       :     0.610230  s :     0.610230
      pz      :     0.100146  p :     0.356140
      px      :     0.165250
      py      :     0.090744
      dz2     :     0.017331  d :     0.094835
      dxz     :     0.024819
      dyz     :     0.006840
      dx2y2   :     0.022595
      dxy     :     0.023250
 99 H s       :     0.633014  s :     0.633014
      pz      :     0.151499  p :     0.415048
      px      :     0.098847
      py      :     0.164703
      dz2     :     0.029827  d :     0.103604
      dxz     :     0.017741
      dyz     :     0.025022
      dx2y2   :     0.015783
      dxy     :     0.015230
100 O s       :     3.174513  s :     3.174513
      pz      :     1.571474  p :     4.444849
      px      :     1.340858
      py      :     1.532516
      dz2     :     0.011437  d :     0.081948
      dxz     :     0.009926
      dyz     :     0.015572
      dx2y2   :     0.028241
      dxy     :     0.016771
      f0      :     0.001114  f :     0.018478
      f+1     :     0.002191
      f-1     :     0.001280
      f+2     :     0.003481
      f-2     :     0.002517
      f+3     :     0.005361
      f-3     :     0.002535
101 H s       :     0.617997  s :     0.617997
      pz      :     0.147544  p :     0.453196
      px      :     0.107437
      py      :     0.198216
      dz2     :     0.024306  d :     0.107064
      dxz     :     0.011845
      dyz     :     0.025565
      dx2y2   :     0.026412
      dxy     :     0.018935
102 H s       :     0.632169  s :     0.632169
      pz      :     0.121836  p :     0.426127
      px      :     0.187179
      py      :     0.117112
      dz2     :     0.008894  d :     0.107726
      dxz     :     0.038003
      dyz     :     0.000811
      dx2y2   :     0.023539
      dxy     :     0.036480
103 Q 
104 Q 
105 Q 
106 Q 
107 Q 
108 Q 
109 Q 
110 Q 
111 Q 
112 Q 
113 Q 
114 Q 
115 Q 
116 Q 
117 Q 
118 Q 
119 Q 
120 Q 
121 Q 
122 Q 
123 Q 
124 Q 
125 Q 
126 Q 
127 Q 
128 Q 
129 Q 
130 Q 
131 Q 
132 Q 
133 Q 
134 Q 
135 Q 
136 Q 
137 Q 
138 Q 
139 Q 
140 Q 
141 Q 
142 Q 
143 Q 
144 Q 
145 Q 
146 Q 
147 Q 
148 Q 
149 Q 
150 Q 
151 Q 
152 Q 
153 Q 
154 Q 
155 Q 
156 Q 
157 Q 
158 Q 
159 Q 
160 Q 
161 Q 
162 Q 
163 Q 
164 Q 
165 Q 
166 Q 
167 Q 
168 Q 
169 Q 
170 Q 
171 Q 
172 Q 
173 Q 
174 Q 
175 Q 
176 Q 
177 Q 
178 Q 
179 Q 
180 Q 
181 Q 
182 Q 
183 Q 
184 Q 
185 Q 
186 Q 
187 Q 
188 Q 
189 Q 
190 Q 
191 Q 
192 Q 
193 Q 
194 Q 
195 Q 
196 Q 
197 Q 
198 Q 
199 Q 
200 Q 
201 Q 
202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
209 Q 
210 Q 
211 Q 
212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
219 Q 
220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
225 Q 
226 Q 
227 Q 
228 Q 
229 Q 
230 Q 
231 Q 
232 Q 
233 Q 
234 Q 
235 Q 
236 Q 
237 Q 
238 Q 
239 Q 
240 Q 
241 Q 
242 Q 
243 Q 
244 Q 
245 Q 
246 Q 
247 Q 
248 Q 
249 Q 
250 Q 
251 Q 
252 Q 
253 Q 
254 Q 
255 Q 
256 Q 
257 Q 
258 Q 
259 Q 
260 Q 
261 Q 
262 Q 
263 Q 
264 Q 
265 Q 
266 Q 
267 Q 
268 Q 
269 Q 
270 Q 
271 Q 
272 Q 
273 Q 
274 Q 
275 Q 
276 Q 
277 Q 
278 Q 
279 Q 
280 Q 
281 Q 
282 Q 
283 Q 
284 Q 
285 Q 
286 Q 
287 Q 
288 Q 
289 Q 
290 Q 
291 Q 
292 Q 
293 Q 
294 Q 
295 Q 
296 Q 
297 Q 
298 Q 
299 Q 
300 Q 
301 Q 
302 Q 
303 Q 
304 Q 
305 Q 
306 Q 
307 Q 
308 Q 
309 Q 
310 Q 
311 Q 
312 Q 
313 Q 
314 Q 
315 Q 
316 Q 
317 Q 
318 Q 
319 Q 
320 Q 
321 Q 
322 Q 
323 Q 
324 Q 
325 Q 
326 Q 
327 Q 
328 Q 
329 Q 
330 Q 
331 Q 
332 Q 
333 Q 
334 Q 
335 Q 
336 Q 
337 Q 
338 Q 
339 Q 
340 Q 
341 Q 
342 Q 
343 Q 
344 Q 
345 Q 
346 Q 
347 Q 
348 Q 
349 Q 
350 Q 
351 Q 
352 Q 
353 Q 
354 Q 
355 Q 
356 Q 
357 Q 
358 Q 
359 Q 
360 Q 
361 Q 
362 Q 
363 Q 
364 Q 
365 Q 
366 Q 
367 Q 
368 Q 
369 Q 
370 Q 
371 Q 
372 Q 
373 Q 
374 Q 
375 Q 
376 Q 
377 Q 
378 Q 
379 Q 
380 Q 
381 Q 
382 Q 
383 Q 
384 Q 
385 Q 
386 Q 
387 Q 
388 Q 
389 Q 
390 Q 
391 Q 
392 Q 
393 Q 
394 Q 
395 Q 
396 Q 
397 Q 
398 Q 
399 Q 
400 Q 
401 Q 
402 Q 
403 Q 
404 Q 
405 Q 
406 Q 
407 Q 
408 Q 
409 Q 
410 Q 
411 Q 
412 Q 
413 Q 
414 Q 
415 Q 
416 Q 
417 Q 
418 Q 
419 Q 
420 Q 
421 Q 
422 Q 
423 Q 
424 Q 
425 Q 
426 Q 
427 Q 
428 Q 
429 Q 
430 Q 
431 Q 
432 Q 
433 Q 
434 Q 
435 Q 
436 Q 
437 Q 
438 Q 
439 Q 
440 Q 
441 Q 
442 Q 
443 Q 
444 Q 
445 Q 
446 Q 
447 Q 
448 Q 
449 Q 
450 Q 
451 Q 
452 Q 
453 Q 
454 Q 
455 Q 
456 Q 
457 Q 
458 Q 
459 Q 
460 Q 
461 Q 
462 Q 
463 Q 
464 Q 
465 Q 
466 Q 
467 Q 
468 Q 
469 Q 
470 Q 
471 Q 
472 Q 
473 Q 
474 Q 
475 Q 
476 Q 
477 Q 
478 Q 
479 Q 
480 Q 
481 Q 
482 Q 
483 Q 
484 Q 
485 Q 
486 Q 
487 Q 
488 Q 
489 Q 
490 Q 
491 Q 
492 Q 
493 Q 
494 Q 
495 Q 
496 Q 
497 Q 
498 Q 
499 Q 
500 Q 
501 Q 
502 Q 
503 Q 
504 Q 
505 Q 
506 Q 
507 Q 
508 Q 
509 Q 
510 Q 
511 Q 
512 Q 
513 Q 
514 Q 
515 Q 
516 Q 
517 Q 
518 Q 
519 Q 
520 Q 
521 Q 
522 Q 
523 Q 
524 Q 
525 Q 
526 Q 
527 Q 
528 Q 
529 Q 
530 Q 
531 Q 
532 Q 
533 Q 
534 Q 
535 Q 
536 Q 
537 Q 
538 Q 
539 Q 
540 Q 
541 Q 
542 Q 
543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 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      6.2784     6.0000    -0.2784     3.8713     3.8713     0.0000
  1 H      0.8527     1.0000     0.1473     0.9796     0.9796     0.0000
  2 H      0.7410     1.0000     0.2590     0.8876     0.8876    -0.0000
  3 C      6.4680     6.0000    -0.4680     3.6466     3.6466     0.0000
  4 H      0.7944     1.0000     0.2056     0.9440     0.9440     0.0000
  5 H      0.8174     1.0000     0.1826     0.9859     0.9859     0.0000
  6 C      6.3106     6.0000    -0.3106     3.8243     3.8243     0.0000
  7 H      0.8726     1.0000     0.1274     1.0064     1.0064     0.0000
  8 H      0.8268     1.0000     0.1732     0.9893     0.9893    -0.0000
  9 C      6.0007     6.0000    -0.0007     3.4233     3.4233     0.0000
 10 H      0.7924     1.0000     0.2076     0.9657     0.9657     0.0000
 11 H      0.8070     1.0000     0.1930     0.9644     0.9644     0.0000
 12 O      8.6425     8.0000    -0.6425     1.8597     1.8597     0.0000
 13 H      0.7309     1.0000     0.2691     0.9380     0.9380    -0.0000
 14 O      8.4269     8.0000    -0.4269     1.7138     1.7138     0.0000
 15 H      0.7339     1.0000     0.2661     0.9670     0.9670     0.0000
 16 O      8.5691     8.0000    -0.5691     1.9112     1.9112    -0.0000
 17 H      0.7465     1.0000     0.2535     0.9615     0.9615    -0.0000
 18 H      0.6896     1.0000     0.3104     0.9411     0.9411     0.0000
 19 O      8.5114     8.0000    -0.5114     2.0082     2.0082    -0.0000
 20 H      0.7463     1.0000     0.2537     0.9766     0.9766    -0.0000
 21 H      0.7534     1.0000     0.2466     0.9773     0.9773    -0.0000
 22 O      8.3653     8.0000    -0.3653     1.9578     1.9578    -0.0000
 23 H      0.7878     1.0000     0.2122     1.0028     1.0028     0.0000
 24 H      0.8183     1.0000     0.1817     1.0399     1.0399     0.0000
 25 O      8.5523     8.0000    -0.5523     2.1008     2.1008     0.0000
 26 H      0.6690     1.0000     0.3310     0.9220     0.9220     0.0000
 27 H      0.7740     1.0000     0.2260     0.9934     0.9934     0.0000
 28 O      8.5716     8.0000    -0.5716     1.9385     1.9385    -0.0000
 29 H      0.7723     1.0000     0.2277     1.0084     1.0084     0.0000
 30 H      0.6779     1.0000     0.3221     0.9265     0.9265    -0.0000
 31 O      8.5502     8.0000    -0.5502     1.9513     1.9513     0.0000
 32 H      0.7384     1.0000     0.2616     0.9853     0.9853     0.0000
 33 H      0.7131     1.0000     0.2869     0.9925     0.9925    -0.0000
 34 O      8.5639     8.0000    -0.5639     1.8824     1.8824    -0.0000
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558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
616 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
617 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
618 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
619 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
620 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
621 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   0.9743 B(  0-C ,  2-H ) :   1.0042 B(  0-C ,  3-C ) :   0.6622 
B(  0-C ,  6-C ) :   0.1007 B(  0-C , 14-O ) :   0.8199 B(  0-C , 31-O ) :   0.1450 
B(  3-C ,  4-H ) :   1.0217 B(  3-C ,  5-H ) :   1.0116 B(  3-C ,  6-C ) :   0.8874 
B(  3-C ,  9-C ) :   0.1071 B(  3-C , 31-O ) :  -0.1094 B(  6-C ,  7-H ) :   1.0346 
B(  6-C ,  8-H ) :   0.9836 B(  6-C ,  9-C ) :   0.7638 B(  9-C , 10-H ) :   0.9756 
B(  9-C , 11-H ) :   0.9193 B(  9-C , 12-O ) :   0.6477 B( 12-O , 13-H ) :   0.9539 
B( 14-O , 15-H ) :   0.9374 B( 16-O , 17-H ) :   0.9271 B( 16-O , 18-H ) :   0.8752 
B( 19-O , 20-H ) :   0.9266 B( 19-O , 21-H ) :   0.9141 B( 22-O , 23-H ) :   0.9540 
B( 22-O , 24-H ) :   0.9820 B( 25-O , 26-H ) :   0.9265 B( 25-O , 27-H ) :   0.9698 
B( 28-O , 29-H ) :   0.9329 B( 28-O , 30-H ) :   0.8897 B( 31-O , 32-H ) :   0.9675 
B( 31-O , 33-H ) :   0.9201 B( 34-O , 35-H ) :   0.9010 B( 34-O , 36-H ) :   0.9069 
B( 37-O , 38-H ) :   0.9336 B( 37-O , 39-H ) :   0.8600 B( 40-O , 41-H ) :   0.9755 
B( 40-O , 42-H ) :   0.9031 B( 43-O , 44-H ) :   0.9494 B( 43-O , 45-H ) :   0.9050 
B( 46-O , 47-H ) :   0.9147 B( 46-O , 48-H ) :   0.9223 B( 49-O , 50-H ) :   0.9034 
B( 49-O , 51-H ) :   0.9301 B( 52-O , 53-H ) :   0.9464 B( 52-O , 54-H ) :   0.9014 
B( 55-O , 56-H ) :   0.9635 B( 55-O , 57-H ) :   0.8894 B( 58-O , 59-H ) :   0.8910 
B( 58-O , 60-H ) :   0.9080 B( 61-O , 62-H ) :   0.9428 B( 61-O , 63-H ) :   0.8972 
B( 64-O , 65-H ) :   0.9105 B( 64-O , 66-H ) :   0.9105 B( 67-O , 68-H ) :   0.9127 
B( 67-O , 69-H ) :   0.9855 B( 70-O , 71-H ) :   0.9384 B( 70-O , 72-H ) :   0.9237 
B( 73-O , 74-H ) :   0.9473 B( 73-O , 75-H ) :   0.9818 B( 76-O , 77-H ) :   0.9388 
B( 76-O , 78-H ) :   0.9006 B( 79-O , 80-H ) :   0.9300 B( 79-O , 81-H ) :   0.8491 
B( 82-O , 83-H ) :   0.9444 B( 82-O , 84-H ) :   0.9624 B( 85-O , 86-H ) :   0.9609 
B( 85-O , 87-H ) :   0.9033 B( 88-O , 89-H ) :   0.8976 B( 88-O , 90-H ) :   0.9093 
B( 91-O , 92-H ) :   0.8896 B( 91-O , 93-H ) :   1.0229 B( 94-O , 95-H ) :   0.9156 
B( 94-O , 96-H ) :   0.9865 B( 97-O , 98-H ) :   0.9365 B( 97-O , 99-H ) :   0.9651 
B(100-O ,101-H ) :   0.9306 B(100-O ,102-H ) :   0.9657 

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

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

Total SCF time: 0 days 0 hours 9 min 57 sec 

Total time                  ....     597.036 sec
Sum of individual times     ....     580.030 sec  ( 97.2%)

Fock matrix formation       ....     515.824 sec  ( 86.4%)
  Split-RI-J                ....      42.637 sec  (  8.3% of F)
  Chain of spheres X        ....     435.819 sec  ( 84.5% of F)
  XC integration            ....      30.147 sec  (  5.8% of F)
    Basis function eval.    ....       5.428 sec  ( 18.0% of XC)
    Density eval.           ....      13.028 sec  ( 43.2% of XC)
    XC-Functional eval.     ....       0.273 sec  (  0.9% of XC)
    XC-Potential eval.      ....       8.052 sec  ( 26.7% of XC)
Diagonalization             ....      10.193 sec  (  1.7%)
Density matrix formation    ....       2.008 sec  (  0.3%)
Population analysis         ....       3.281 sec  (  0.5%)
Initial guess               ....       5.484 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      10.954 sec  (  1.8%)
SOSCF solution              ....      10.333 sec  (  1.7%)
Grid generation             ....      21.951 sec  (  3.7%)

Maximum memory used throughout the entire SCF-calculation: 1060.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2693.280522511139
-------------------------   --------------------



           ************************************************************
           *        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                  ...  622
Basis set dimensions             ... 2562
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 ( 23.7 sec)
RI-J gradient            (SHARK) ... done (  9.9 sec)
COSX-gradient                    ... done (117.7 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1557 FIXED CARTESIAN COORDINATES
   1   C   :   -0.041651854   -0.043302014    0.029478176
   2   H   :    0.009354581    0.002460310    0.003361142
   3   H   :    0.022155441    0.018635903   -0.034714341
   4   C   :    0.034723172   -0.014864260    0.004088862
   5   H   :   -0.013887112    0.009711063   -0.002723189
   6   H   :   -0.000505433    0.006426598    0.010239409
   7   C   :    0.003892540   -0.001184700    0.020978338
   8   H   :   -0.015096421    0.012464971   -0.010485537
   9   H   :    0.003235726   -0.011959785   -0.006181648
  10   C   :    0.005981249   -0.068621900   -0.006636833
  11   H   :   -0.026944123    0.024720502   -0.009955834
  12   H   :    0.007721617    0.031182428    0.028322836
  13   O   :    0.017613901    0.040859894   -0.017688370
  14   H   :   -0.005011979   -0.021188928   -0.001978438
  15   O   :   -0.005088990    0.018231383   -0.009455359
  16   H   :    0.005781960   -0.002268022    0.001327341
  17   O   :    0.022808709   -0.013256141   -0.011388028
  18   H   :    0.008795556   -0.005608122   -0.006632412
  19   H   :   -0.032164825    0.017992286    0.022341905
  20   O   :    0.012366712   -0.008146019   -0.019758109
  21   H   :    0.009916430   -0.012026539    0.007753356
  22   H   :   -0.013823093    0.023495666    0.010890540
  23   O   :   -0.010617644   -0.001948321    0.007758442
  24   H   :    0.005477159   -0.005007664   -0.002312583
  25   H   :    0.000632801    0.002806120   -0.006576147
  26   O   :    0.002797647    0.027505189   -0.033027374
  27   H   :   -0.006028707   -0.010994578    0.005609093
  28   H   :    0.004039040   -0.017895901    0.027273106
  29   O   :   -0.023046716   -0.012376640   -0.000422417
  30   H   :    0.008040075    0.006015218   -0.004426675
  31   H   :    0.012438320    0.007699840    0.001045314
  32   O   :   -0.004221025    0.009619743   -0.006789673
  33   H   :    0.001701550   -0.001051726   -0.000529293
  34   H   :    0.010047928   -0.004871845   -0.005824345
  35   O   :   -0.004139476   -0.018891562    0.000018058
  36   H   :   -0.001228255    0.002910014   -0.012248649
  37   H   :    0.019325606    0.015581658    0.013036765
  38   O   :    0.002844286    0.011818351    0.003819817
  39   H   :   -0.001778599   -0.012288681   -0.007416421
  40   H   :   -0.002827875    0.012090056   -0.001121338
  41   O   :    0.006678197    0.026228746    0.014883529
  42   H   :    0.020251068   -0.011997269   -0.020977268
  43   H   :   -0.026952827   -0.008641963    0.007030731
  44   O   :    0.002463125   -0.002233713   -0.008038625
  45   H   :   -0.000978710    0.003171988   -0.003389564
  46   H   :    0.005066764    0.002759484   -0.006919676
  47   O   :   -0.017474231    0.003595448   -0.018215114
  48   H   :    0.007469130   -0.003066140    0.011931290
  49   H   :   -0.012741020   -0.004788558    0.005588929
  50   O   :    0.024952475   -0.027380489   -0.004138730
  51   H   :   -0.012277514    0.014981731    0.006684225
  52   H   :   -0.003051180    0.000963048    0.003919897
  53   O   :    0.001697324   -0.016060012   -0.016697625
  54   H   :   -0.014498167    0.011095169   -0.001205214
  55   H   :    0.009296239   -0.001357487    0.011856666
  56   O   :    0.014431848    0.007670209    0.025454028
  57   H   :   -0.011125532    0.001451301   -0.004856674
  58   H   :    0.000041324   -0.011414542   -0.000110671
  59   O   :    0.004595464   -0.004035956   -0.011719396
  60   H   :   -0.006575922    0.008684143   -0.006214875
  61   H   :    0.002779768   -0.003450445    0.007829956
  62   O   :   -0.002084860   -0.021866723    0.009025903
  63   H   :    0.006893128    0.016298518   -0.017657095
  64   H   :   -0.004306866   -0.006670973   -0.000008195
  65   O   :   -0.016436138   -0.009200116    0.016413660
  66   H   :    0.001883484    0.005257997   -0.013291876
  67   H   :    0.004852443    0.005465445   -0.003413966
  68   O   :    0.054240879    0.004138854   -0.036463298
  69   H   :   -0.012399115   -0.017610423   -0.002969729
  70   H   :   -0.033395036    0.016331598    0.029024390
  71   O   :   -0.011161165   -0.019845022    0.024235122
  72   H   :    0.008846577    0.007857000   -0.012265603
  73   H   :    0.000948777    0.003244116   -0.008324480
  74   O   :    0.011033716   -0.024133063   -0.010375628
  75   H   :    0.000661363   -0.001588585   -0.010702585
  76   H   :   -0.016620342    0.021587327    0.013915416
  77   O   :    0.009408187    0.027950333    0.035702096
  78   H   :   -0.002382388   -0.018035881   -0.005207301
  79   H   :   -0.011556343   -0.007385565   -0.039097121
  80   O   :   -0.000296511    0.016360496    0.001259846
  81   H   :   -0.005580678    0.002787254    0.006428189
  82   H   :    0.018303936   -0.017890989    0.002523755
  83   O   :    0.017755797   -0.007708634    0.009775625
  84   H   :   -0.006270109    0.013972807   -0.002570198
  85   H   :   -0.016841285    0.006665839   -0.005670393
  86   O   :    0.002065710    0.002312405    0.000433712
  87   H   :   -0.007401450    0.010117821   -0.009503480
  88   H   :    0.002320317   -0.000932056    0.015955705
  89   O   :   -0.010928276    0.007528597    0.007290539
  90   H   :    0.008385877    0.003148265    0.012496543
  91   H   :    0.008732226   -0.000927238   -0.000203580
  92   O   :    0.074048278   -0.047068543   -0.022935365
  93   H   :   -0.008205189    0.014747512   -0.021239631
  94   H   :   -0.062151398    0.027723481    0.050334676
  95   O   :   -0.060780557    0.009945798   -0.004166848
  96   H   :    0.019474745    0.028590866    0.002746968
  97   H   :    0.050129553   -0.025571494   -0.000031107
  98   O   :   -0.011364825   -0.011939297    0.017150365
  99   H   :    0.000705662    0.000858046   -0.005377369
 100   H   :   -0.000801754    0.014100655   -0.011947589
 101   O   :    0.016305969   -0.022683474   -0.012010669
 102   H   :    0.024823888    0.021507069    0.014292093
 103   H   :   -0.033435087   -0.004442767   -0.004609406
 104   Q   :   -0.116862265   -0.214787462   -0.078922496
 105   Q   :    0.026280746    0.093717642    0.228036034
 106   Q   :    0.094696152    0.115424104   -0.148351776
 107   Q   :   -0.151142513    0.198643341    0.052181027
 108   Q   :    0.204586779   -0.024170556   -0.181107563
 109   Q   :   -0.052117708   -0.176497940    0.139987031
 110   Q   :   -0.285574632   -0.028011946   -0.002315656
 111   Q   :    0.184541081   -0.128476859    0.265136803
 112   Q   :    0.107334181    0.156373845   -0.266409659
 113   Q   :    0.070493206    0.213286092   -0.127978480
 114   Q   :   -0.184865693   -0.176606518   -0.057597656
 115   Q   :    0.132092793   -0.045537362    0.185019991
 116   Q   :   -0.313454632   -0.038700955    0.016031602
 117   Q   :    0.150376452   -0.178554797   -0.187263924
 118   Q   :    0.156735005    0.216365592    0.164176497
 119   Q   :   -0.061742727   -0.066741659    0.246080183
 120   Q   :    0.015123251   -0.174178055   -0.226247659
 121   Q   :    0.047452850    0.242491425   -0.022636563
 122   Q   :    0.132189757   -0.210660301   -0.127253651
 123   Q   :   -0.078183507    0.216591247   -0.081979736
 124   Q   :   -0.047280826   -0.006272434    0.199393570
 125   Q   :   -0.245863803    0.030484963   -0.062922113
 126   Q   :    0.235294301    0.101906584   -0.177350722
 127   Q   :    0.014211427   -0.135789647    0.244012140
 128   Q   :    0.099391730    0.151409413   -0.168183034
 129   Q   :    0.096575204   -0.251563868    0.093574097
 130   Q   :   -0.205714356    0.095134893    0.074794729
 131   Q   :    0.115555485    0.135288607   -0.168494569
 132   Q   :   -0.163222497    0.084041943    0.172056760
 133   Q   :    0.040566720   -0.218194793   -0.005379399
 134   Q   :   -0.014983210   -0.226158672    0.180460621
 135   Q   :   -0.181238963    0.091045172   -0.153136801
 136   Q   :    0.198939533    0.139373288   -0.024937063
 137   Q   :    0.054323494   -0.216214827    0.216696301
 138   Q   :   -0.160049563    0.187337594    0.041054618
 139   Q   :    0.113823170    0.023337247   -0.266031751
 140   Q   :    0.097336865   -0.244182808    0.176097333
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 420   Q   :   -0.003991865    0.031643414   -0.274565657
 421   Q   :    0.016513787   -0.213701597    0.096284350
 422   Q   :    0.119626314   -0.029564787    0.248444233
 423   Q   :   -0.189439770   -0.160542539   -0.124407549
 424   Q   :    0.059429898    0.174341271   -0.124991951
 425   Q   :   -0.244225845   -0.006100726    0.144342033
 426   Q   :    0.019579721   -0.052050443   -0.264922073
 427   Q   :    0.218469333    0.042422019    0.123748398
 428   Q   :    0.031931415   -0.180239440   -0.235029558
 429   Q   :    0.253108734    0.069222627    0.164749867
 430   Q   :   -0.293379220    0.122740426    0.066630027
 431   Q   :   -0.144188756    0.123304835    0.180156204
 432   Q   :    0.085023421   -0.239664356   -0.021378863
 433   Q   :    0.071280990    0.114687860   -0.147273914
 434   Q   :    0.158618371    0.288516242    0.063076670
 435   Q   :    0.112454835   -0.145501851   -0.223876152
 436   Q   :   -0.272937200   -0.139167819    0.164917497
 437   Q   :   -0.095444795    0.187772835   -0.198362581
 438   Q   :   -0.131260059   -0.030385303    0.280148997
 439   Q   :    0.218778548   -0.149013556   -0.073845964
 440   Q   :   -0.133538020    0.192520053   -0.129306336
 441   Q   :   -0.075209262   -0.265526270    0.028411162
 442   Q   :    0.218505642    0.069825847    0.098295443
 443   Q   :    0.277977919   -0.121010994    0.079951967
 444   Q   :   -0.212519374   -0.138389880   -0.104807849
 445   Q   :   -0.056196094    0.250045311    0.024626486
 446   Q   :    0.129743240    0.176267870    0.159525146
 447   Q   :   -0.274696561    0.008306253   -0.087202240
 448   Q   :    0.147561565   -0.175475324   -0.076035323
 449   Q   :   -0.269428584    0.166350015   -0.039458056
 450   Q   :    0.142696643   -0.124044423   -0.227572930
 451   Q   :    0.126922116   -0.035561506    0.262718583
 452   Q   :    0.111247014   -0.250622915    0.036967347
 453   Q   :    0.067615669    0.232384868    0.098743483
 454   Q   :   -0.181372278    0.016983755   -0.142500142
 455   Q   :   -0.230114269    0.157748811    0.070230295
 456   Q   :    0.031050790   -0.201602138   -0.195346818
 457   Q   :    0.195427555    0.043611595    0.125338111
 458   Q   :    0.114573560    0.269816605   -0.051759653
 459   Q   :   -0.256362952   -0.031731975    0.145148100
 460   Q   :    0.143686915   -0.236172766   -0.078416948
 461   Q   :   -0.056414729   -0.125112686    0.234937236
 462   Q   :   -0.065455449   -0.073185523   -0.244793991
 463   Q   :    0.126263893    0.181298236    0.013714359
 464   Q   :    0.214265136   -0.003453423    0.117297084
 465   Q   :   -0.160518751    0.156138949   -0.038990737
 466   Q   :   -0.058825070   -0.163362370   -0.076740801
 467   Q   :   -0.167185619   -0.098942682   -0.158652401
 468   Q   :    0.144365544    0.237413160   -0.007437061
 469   Q   :    0.033183439   -0.129125680    0.165890574
 470   Q   :   -0.248976953   -0.045881230    0.015730475
 471   Q   :    0.156949915    0.163479055    0.135749812
 472   Q   :    0.088284112   -0.107536310   -0.151201791
 473   Q   :    0.049776877    0.054263138    0.244672788
 474   Q   :    0.053272625   -0.269626912   -0.143008897
 475   Q   :   -0.101234211    0.213399295   -0.113315631
 476   Q   :    0.034394107    0.136376165    0.258298402
 477   Q   :    0.221378147   -0.091713428   -0.214959014
 478   Q   :   -0.251259341   -0.042856522   -0.042168440
 479   Q   :    0.264354912   -0.047337950   -0.008323572
 480   Q   :   -0.171410560   -0.111143425   -0.190072680
 481   Q   :   -0.091626161    0.163664938    0.204155436
 482   Q   :   -0.196556741   -0.183638085   -0.034148579
 483   Q   :    0.000962870    0.268490704    0.065686933
 484   Q   :    0.187924411   -0.084609720   -0.021119612
 485   Q   :   -0.017738209    0.166106043    0.220869036
 486   Q   :   -0.133596030    0.084117130   -0.248450706
 487   Q   :    0.152949333   -0.255411211    0.018533936
 488   Q   :   -0.133141702    0.045193911    0.212443135
 489   Q   :    0.161565481    0.145270080   -0.130133102
 490   Q   :   -0.022112769   -0.187892736   -0.084215301
 491   Q   :    0.248935897    0.034704782    0.163655489
 492   Q   :   -0.180558481   -0.225890879   -0.002866093
 493   Q   :   -0.069151130    0.199117576   -0.170157189
 494   Q   :    0.291707580    0.013447120   -0.029213098
 495   Q   :   -0.194307683    0.113393896   -0.159606835
 496   Q   :   -0.099768350   -0.129555011    0.175581860
 497   Q   :    0.260946392   -0.025264077   -0.031902382
 498   Q   :   -0.189630414    0.124538698   -0.113718135
 499   Q   :   -0.075773744   -0.109106336    0.135627458
 500   Q   :   -0.285514531   -0.019583856   -0.020703079
 501   Q   :    0.157430640   -0.021273913    0.216921690
 502   Q   :    0.133907921    0.045716901   -0.200987157
 503   Q   :   -0.203706234   -0.101886784   -0.151306767
 504   Q   :    0.250361727    0.125085028   -0.107357981
 505   Q   :   -0.038015546   -0.015738823    0.257306566
 506   Q   :    0.063995169    0.280544647   -0.043424791
 507   Q   :    0.013001762   -0.184669230   -0.229773708
 508   Q   :   -0.078433643   -0.097349734    0.274483189
 509   Q   :    0.007749181   -0.196425917   -0.214883682
 510   Q   :    0.239484932    0.005319766    0.182131485
 511   Q   :   -0.251301179    0.180407773    0.033722248
 512   Q   :    0.221614129    0.066846135   -0.116959588
 513   Q   :   -0.099088974   -0.229729154    0.121419452
 514   Q   :   -0.122157536    0.168429940    0.004356444
 515   Q   :    0.199302038   -0.071621218   -0.101992930
 516   Q   :   -0.138328389    0.213475729   -0.011857762
 517   Q   :   -0.052996152   -0.136936691    0.102266625
 518   Q   :   -0.024967725   -0.248855463   -0.110397810
 519   Q   :    0.050753913    0.246672653   -0.101458434
 520   Q   :   -0.023082144   -0.001282149    0.206911563
 521   Q   :    0.050851763   -0.127451127   -0.231905121
 522   Q   :   -0.246983093   -0.015164925    0.136174808
 523   Q   :    0.205613364    0.150360356    0.097678672
 524   Q   :    0.244549566   -0.136097097   -0.063529913
 525   Q   :   -0.053853051    0.168562272    0.247507139
 526   Q   :   -0.193349310   -0.039763543   -0.188370260
 527   Q   :   -0.280804964    0.073624289    0.002718552
 528   Q   :    0.176689901    0.147987424   -0.147305946
 529   Q   :    0.095371361   -0.225500235    0.140672499
 530   Q   :   -0.028636512   -0.039986145    0.260560261
 531   Q   :   -0.152415022    0.218614631   -0.132825706
 532   Q   :    0.174461052   -0.169581575   -0.137279983
 533   Q   :   -0.130600717    0.155502643    0.153666829
 534   Q   :   -0.067527562   -0.141503662   -0.193462897
 535   Q   :    0.207326238   -0.016124472    0.047416127
 536   Q   :    0.011387200   -0.247237900   -0.121011549
 537   Q   :   -0.194321748    0.142621477    0.021274714
 538   Q   :    0.200518196    0.100938618    0.111942309
 539   Q   :    0.239696173    0.122181402    0.101618848
 540   Q   :    0.012491382   -0.237818855   -0.152662695
 541   Q   :   -0.251244476    0.118550445    0.057599647
 542   Q   :   -0.090097353   -0.189570905   -0.192751486
 543   Q   :    0.040220350    0.314054473   -0.077390127
 544   Q   :    0.053502244   -0.117260448    0.263408060
 545   Q   :    0.035080483   -0.105646006   -0.260806137
 546   Q   :    0.134392541    0.235645244    0.111324166
 547   Q   :   -0.166820918   -0.131946588    0.139864751
 548   Q   :   -0.093572925    0.183424607    0.119880244
 549   Q   :   -0.073561607   -0.119596772   -0.223289815
 550   Q   :    0.168184819   -0.051539772    0.092887027
 551   Q   :   -0.267408423   -0.037833559   -0.122038605
 552   Q   :    0.211249319   -0.062254569   -0.137709221
 553   Q   :    0.051584559    0.090370153    0.264294892
 554   Q   :   -0.109626582    0.231056907    0.116119214
 555   Q   :   -0.091356254   -0.269245117    0.034197893
 556   Q   :    0.202486176    0.043104724   -0.150060995
 557   Q   :   -0.133632031    0.008433502    0.188106746
 558   Q   :    0.255332294    0.013246009   -0.050269175
 559   Q   :   -0.105986393   -0.016309544   -0.136958475
 560   Q   :    0.201709211    0.202895471    0.091434570
 561   Q   :    0.028343210   -0.220891579   -0.123003874
 562   Q   :   -0.223853215    0.019511838    0.046606293
 563   Q   :   -0.112587481    0.273999303   -0.014081168
 564   Q   :    0.283794395   -0.040621575   -0.123603201
 565   Q   :   -0.173586779   -0.242329147    0.133495874
 566   Q   :    0.160241782    0.161602110    0.161508148
 567   Q   :   -0.249897865   -0.126685511    0.044957160
 568   Q   :    0.080945842   -0.031903136   -0.195505033
 569   Q   :    0.057999572   -0.291706914    0.041480076
 570   Q   :    0.097038455    0.182873481    0.146520255
 571   Q   :   -0.151198929    0.098882486   -0.195434163
 572   Q   :   -0.253669118   -0.062021649    0.014284805
 573   Q   :    0.122615256    0.230886943   -0.030266479
 574   Q   :    0.132318132   -0.162907226    0.029831988
 575   Q   :    0.048153850    0.278988436    0.110605556
 576   Q   :   -0.149871337   -0.217846204    0.167065814
 577   Q   :    0.103845263   -0.063601281   -0.265915210
 578   Q   :    0.243888097    0.138747267    0.057756337
 579   Q   :   -0.084363899   -0.238021551    0.052270305
 580   Q   :   -0.164921882    0.098171219   -0.109551139
 581   Q   :   -0.011983663    0.050747224   -0.331480224
 582   Q   :    0.084379687   -0.272756164    0.139774835
 583   Q   :   -0.078674572    0.213974706    0.187304722
 584   Q   :   -0.050223844   -0.006256100   -0.246067393
 585   Q   :   -0.141086029   -0.067412038    0.216445743
 586   Q   :    0.193320641    0.069586754    0.028444011
 587   Q   :   -0.124357091    0.229333381    0.088710863
 588   Q   :    0.030815519   -0.219408125    0.148762947
 589   Q   :    0.080258026    0.004450022   -0.240683582
 590   Q   :   -0.077364839   -0.139451373   -0.241125483
 591   Q   :   -0.019837669    0.284279379    0.052120107
 592   Q   :    0.106834663   -0.133936583    0.184792934
 593   Q   :    0.044963951   -0.100630144    0.259476811
 594   Q   :    0.114880332    0.198440226   -0.129632524
 595   Q   :   -0.149020341   -0.102504413   -0.128962599
 596   Q   :   -0.206549356    0.196905800   -0.054420129
 597   Q   :   -0.043635776   -0.171942612    0.225282813
 598   Q   :    0.250928588   -0.027259369   -0.165968483
 599   Q   :   -0.064448235    0.282729326   -0.015477061
 600   Q   :    0.239295871   -0.097397847   -0.123216467
 601   Q   :   -0.174797715   -0.192071499    0.137509253
 602   Q   :   -0.011808492   -0.275488319   -0.061764573
 603   Q   :   -0.204819993    0.227498515   -0.059372968
 604   Q   :    0.212187010    0.055126027    0.124388987
 605   Q   :    0.034034250    0.133323285   -0.219920080
 606   Q   :    0.121227507    0.041159015    0.232469207
 607   Q   :   -0.147384938   -0.180238332   -0.019992483
 608   Q   :    0.236895296   -0.144057925   -0.045140424
 609   Q   :   -0.186525990    0.102813285   -0.192089369
 610   Q   :   -0.052994967    0.042526221    0.238049311
 611   Q   :    0.161843647   -0.079875988   -0.215419727
 612   Q   :    0.057323827   -0.039656885    0.257801717
 613   Q   :   -0.214656292    0.130549085   -0.055604427
 614   Q   :   -0.011208816   -0.159259552   -0.241186341
 615   Q   :   -0.142649236    0.201145540    0.075119339
 616   Q   :    0.145970977   -0.045546893    0.170459965
 617   Q   :    0.115913241   -0.119814863   -0.205469277
 618   Q   :    0.131774850    0.122156215    0.238154442
 619   Q   :   -0.248135865    0.001951762   -0.030647929
 620   Q   :    0.125344771    0.171213862   -0.205094165
 621   Q   :   -0.072753809    0.116306430    0.262165610
 622   Q   :   -0.050449572   -0.289727672   -0.054401496

Difference to translation invariance:
           :   -0.0004655176   -0.0000305236    0.0003359573

Difference to rotation invariance:
           :    0.0083684811   -0.0131849322    0.0087211705

Norm of the cartesian gradient     ...    6.2709164965
RMS gradient                       ...    0.1451694388
MAX gradient                       ...    0.3919803675

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

Total SCF gradient time            ...      187.809 sec

One electron gradient       ....      23.666 sec  ( 12.6%)
RI-J Coulomb gradient       ....       9.884 sec  (  5.3%)
COSX gradient               ....     117.693 sec  ( 62.7%)
XC gradient                 ....      15.027 sec  (  8.0%)

Maximum memory used throughout the entire SCFGRAD-calculation: 766.2 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                                         ... final078.orca.gbw
Electron density                                ... final078.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.799567, 22.119388 21.957956)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.54169       1.57899      -0.28286
Nuclear contribution   :      2.26871       0.24705      -0.86169
                        -----------------------------------------
Total Dipole Moment    :      1.72702       1.82604      -1.14455
                        -----------------------------------------
Magnitude (a.u.)       :      2.76171
Magnitude (Debye)      :      7.01970



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001959     0.001687     0.001374 
Rotational constants in MHz :    58.724496    50.588841    41.180822 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     2.541173    -0.888537    -0.616409 
x,y,z [Debye]:     6.459147    -2.258481    -1.566787 

 

Timings for individual modules:

Sum of individual times         ...      805.574 sec (=  13.426 min)
GTO integral calculation        ...       12.311 sec (=   0.205 min)   1.5 %
SCF iterations                  ...      601.243 sec (=  10.021 min)  74.6 %
SCF Gradient evaluation         ...      192.021 sec (=   3.200 min)  23.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 13 minutes 33 seconds 375 msec
