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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final006.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  12.12  10.69  9.51  #1
| 28>   H  13.06  11.18  9.04  #2
| 29>   H  11.21  11.06  8.98  #3
| 30>   C  11.98  11.17  10.97  #4
| 31>   H  11.99  10.26  11.6  #5
| 32>   H  12.92  11.72  11.13  #6
| 33>   C  10.74  12.06  11.27  #7
| 34>   H  10.73  12.94  10.64  #8
| 35>   H  10.83  12.39  12.28  #9
| 36>   C  9.4  11.53  10.97  #10
| 37>   H  9.35  11.16  9.96  #11
| 38>   H  8.7  12.36  11.01  #12
| 39>   O  9.07  10.44  11.8  #13
| 40>   H  9.05  10.75  12.77  #14
| 41>   O  12.18  9.23  9.35  #15
| 42>   H  11.34  8.82  9.66  #16
| 43>   O  6.7  10.37  8.22  #17
| 44>   H  6.7  11.05  8.87  #18
| 45>   H  5.88  10.5  7.67  #19
| 46>   O  11.6  15.58  11.08  #20
| 47>   H  12.43  16.02  10.88  #21
| 48>   H  11.73  15.14  11.93  #22
| 49>   O  9.67  8.25  8.92  #23
| 50>   H  9.35  8.97  8.32  #24
| 51>   H  8.95  8.1  9.6  #25
| 52>   O  8.46  7.63  11.41  #26
| 53>   H  7.49  7.52  11.49  #27
| 54>   H  8.69  8.54  11.73  #28
| 55>   O  13.39  6.44  9.49  #29
| 56>   H  13.2  7.39  9.66  #30
| 57>   H  12.53  6.16  9.06  #31
| 58>   O  6.97  13.16  9.46  #32
| 59>   H  7.82  13.61  9.61  #33
| 60>   H  6.58  13.45  8.64  #34
| 61>   O  8.83  10.89  14.38  #35
| 62>   H  9.71  10.74  14.71  #36
| 63>   H  8.5  10.03  14.64  #37
| 64>   O  13.49  18.07  10.6  #38
| 65>   H  13.01  18.77  10.15  #39
| 66>   H  14.18  17.95  9.89  #40
| 67>   O  15.2  4.87  10.97  #41
| 68>   H  15.67  5.24  11.72  #42
| 69>   H  14.54  5.55  10.8  #43
| 70>   O  9.38  14.87  9.7  #44
| 71>   H  8.65  15.37  10.08  #45
| 72>   H  10.1  15.21  10.24  #46
| 73>   O  12.96  8.04  12.08  #47
| 74>   H  12.24  7.39  11.94  #48
| 75>   H  13.59  7.61  12.62  #49
| 76>   O  5.32  10.16  6  #50
| 77>   H  4.93  9.39  5.52  #51
| 78>   H  4.99  10.92  5.52  #52
| 79>   O  6.17  11.92  11.89  #53
| 80>   H  6.32  12.49  11.14  #54
| 81>   H  5.8  12.46  12.63  #55
| 82>   O  11.06  6.33  7.64  #56
| 83>   H  11.22  6.89  6.91  #57
| 84>   H  10.4  6.92  8.09  #58
| 85>   O  14.77  10.3  12.25  #59
| 86>   H  14.18  9.58  11.91  #60
| 87>   H  14.66  10.35  13.16  #61
| 88>   O  8.35  5.31  8.54  #62
| 89>   H  9.27  5.07  8.39  #63
| 90>   H  8.28  6.19  8.09  #64
| 91>   O  13.65  13.92  9.27  #65
| 92>   H  14.35  13.26  9.45  #66
| 93>   H  13.16  14.14  10.06  #67
| 94>   O  8.85  13.71  14.08  #68
| 95>   H  8.42  12.87  14.03  #69
| 96>   H  8.31  14.31  13.63  #70
| 97>   O  10.51  18.12  11.69  #71
| 98>   H  10.79  17.24  11.9  #72
| 99>   H  9.64  18.18  12.15  #73
|100>   O  14.66  6.27  6.62  #74
|101>   H  14.4  5.69  7.37  #75
|102>   H  14.62  5.67  5.89  #76
|103>   O  11.98  11.33  6.08  #77
|104>   H  11.23  11.14  5.45  #78
|105>   H  12.19  10.53  6.5  #79
|106>   O  15.58  11.98  9.79  #80
|107>   H  16.14  11.72  9.04  #81
|108>   H  15.41  11.3  10.42  #82
|109>   O  5.81  6.46  11.26  #83
|110>   H  5.93  5.48  11.11  #84
|111>   H  5.2  6.44  12.01  #85
|112>   O  13.36  13.54  6.63  #86
|113>   H  13.29  12.6  6.49  #87
|114>   H  13.27  13.75  7.54  #88
|115>   O  11.8  15.26  13.99  #89
|116>   H  12.75  14.97  14.03  #90
|117>   H  11.36  14.77  14.68  #91
|118>   O  5.12  9.53  11.79  #92
|119>   H  5.64  10.36  11.74  #93
|120>   H  5.61  9.03  11.1  #94
|121>   O  9.95  13.31  7.43  #95
|122>   H  9.9  13.83  8.23  #96
|123>   H  10.81  13.42  7.02  #97
|124>   O  9.31  10.47  7.29  #98
|125>   H  9.79  11.34  7.4  #99
|126>   H  8.4  10.63  7.59  #100
|127>   O  11.09  8.93  14.32  #101
|128>   H  11.23  8.96  13.37  #102
|129>   H  10.58  8.15  14.54  #103
|130>   O  10.65  6.02  11.94  #104
|131>   H  10.83  5.69  12.81  #105
|132>   H  9.92  6.61  11.95  #106
|133>   O  13.38  8.83  7.04  #107
|134>   H  13.59  7.94  6.8  #108
|135>   H  13.05  8.79  7.99  #109
|136>   Q  0.6645  15.3$  14.08$  6.43$
|137>   Q  0.6645  16.62$  13.33$  6.64$
|138>   Q  -1.3290  16.13$  14.01$  6.56$
|139>   Q  0.6645  7.21$  16.48$  5.25$
|140>   Q  0.6645  7.91$  15.24$  5.78$
|141>   Q  -1.3290  7.81$  16.1$  5.65$
|142>   Q  0.6645  13.84$  11.1$  15.47$
|143>   Q  0.6645  14.54$  12.21$  14.69$
|144>   Q  -1.3290  14.4$  11.41$  14.94$
|145>   Q  0.6645  8.15$  20.53$  10.43$
|146>   Q  0.6645  7.06$  21.54$  10.1$
|147>   Q  -1.3290  7.46$  20.96$  10.58$
|148>   Q  0.6645  4.27$  17.92$  5.67$
|149>   Q  0.6645  4.57$  17.37$  6.93$
|150>   Q  -1.3290  4.78$  17.78$  6.27$
|151>   Q  0.6645  6.72$  17.3$  10.5$
|152>   Q  0.6645  7.93$  17.18$  9.65$
|153>   Q  -1.3290  7.26$  16.88$  10.05$
|154>   Q  0.6645  9.56$  5.05$  18.43$
|155>   Q  0.6645  9.94$  3.68$  17.84$
|156>   Q  -1.3290  9.49$  4.39$  17.92$
|157>   Q  0.6645  18.16$  17.6$  11.35$
|158>   Q  0.6645  16.6$  17.42$  11.12$
|159>   Q  -1.3290  17.33$  17.82$  11.32$
|160>   Q  0.6645  3.55$  4.8$  16.39$
|161>   Q  0.6645  3.39$  6.29$  15.98$
|162>   Q  -1.3290  3.59$  5.63$  16.47$
|163>   Q  0.6645  5.81$  8.86$  16.73$
|164>   Q  0.6645  5.31$  8.25$  15.31$
|165>   Q  -1.3290  5.42$  8.85$  15.96$
|166>   Q  0.6645  1.97$  7.2$  14.31$
|167>   Q  0.6645  3.08$  8.3$  14.31$
|168>   Q  -1.3290  2.66$  7.6$  14.57$
|169>   Q  0.6645  15.3$  9.89$  1.5$
|170>   Q  0.6645  15.1$  11.28$  0.78$
|171>   Q  -1.3290  15.23$  10.75$  1.43$
|172>   Q  0.6645  4.11$  11.87$  3.59$
|173>   Q  0.6645  4.1$  13.21$  4.37$
|174>   Q  -1.3290  4.39$  12.44$  4.16$
|175>   Q  0.6645  14.32$  10.96$  4.58$
|176>   Q  0.6645  15.7$  10.65$  4.28$
|177>   Q  -1.3290  15.11$  10.95$  4.76$
|178>   Q  0.6645  18.32$  12.09$  14.63$
|179>   Q  0.6645  17.82$  13.23$  15.4$
|180>   Q  -1.3290  18.2$  12.89$  14.76$
|181>   Q  0.6645  6.82$  12.29$  19.63$
|182>   Q  0.6645  6.85$  13.87$  19.87$
|183>   Q  -1.3290  6.51$  13.11$  19.7$
|184>   Q  0.6645  8.69$  17.46$  16.12$
|185>   Q  0.6645  8.01$  16.24$  16.75$
|186>   Q  -1.3290  8.63$  16.76$  16.58$
|187>   Q  0.6645  15.39$  9.38$  19.8$
|188>   Q  0.6645  16.17$  10.69$  19.27$
|189>   Q  -1.3290  16$  9.83$  19.4$
|190>   Q  0.6645  11.16$  4.85$  14.98$
|191>   Q  0.6645  12.1$  5.97$  14.63$
|192>   Q  -1.3290  11.37$  5.6$  14.71$
|193>   Q  0.6645  3.97$  11.75$  17.25$
|194>   Q  0.6645  4.08$  10.23$  16.69$
|195>   Q  -1.3290  3.69$  10.96$  17.02$
|196>   Q  0.6645  7.69$  6.06$  4.89$
|197>   Q  0.6645  8.03$  7.48$  5.3$
|198>   Q  -1.3290  8.08$  6.62$  5.35$
|199>   Q  0.6645  13.22$  9.62$  20.92$
|200>   Q  0.6645  12.5$  10.45$  19.87$
|201>   Q  -1.3290  13.03$  10.31$  20.5$
|202>   Q  0.6645  19.95$  11.94$  11.69$
|203>   Q  0.6645  21.34$  12.46$  11.94$
|204>   Q  -1.3290  20.59$  12.15$  12.17$
|205>   Q  0.6645  13.26$  8.91$  5.07$
|206>   Q  0.6645  12.34$  7.74$  4.46$
|207>   Q  -1.3290  13.02$  8.27$  4.53$
|208>   Q  0.6645  12.69$  5.39$  2.9$
|209>   Q  0.6645  11.88$  5.97$  1.78$
|210>   Q  -1.3290  12.02$  5.46$  2.41$
|211>   Q  0.6645  17.83$  10.14$  15.73$
|212>   Q  0.6645  19.37$  10.32$  15.77$
|213>   Q  -1.3290  18.62$  10.22$  15.43$
|214>   Q  0.6645  9.94$  2.38$  9.71$
|215>   Q  0.6645  10.31$  0.96$  9.79$
|216>   Q  -1.3290  9.79$  1.57$  9.61$
|217>   Q  0.6645  12.61$  2.49$  6.55$
|218>   Q  0.6645  12.51$  0.96$  6.69$
|219>   Q  -1.3290  12.89$  1.72$  6.78$
|220>   Q  0.6645  15.59$  0.9$  4.52$
|221>   Q  0.6645  14.71$  1.55$  5.63$
|222>   Q  -1.3290  15.43$  1.35$  5.24$
|223>   Q  0.6645  14.22$  6.89$  20.87$
|224>   Q  0.6645  13.79$  7.12$  19.34$
|225>   Q  -1.3290  13.96$  7.34$  20.18$
|226>   Q  0.6645  12.25$  9.33$  15.52$
|227>   Q  0.6645  13.53$  8.83$  16.38$
|228>   Q  -1.3290  12.85$  9.32$  16.2$
|229>   Q  0.6645  6.68$  5.22$  17.33$
|230>   Q  0.6645  5.21$  5.63$  17.51$
|231>   Q  -1.3290  6.03$  5.51$  17.79$
|232>   Q  0.6645  15.79$  0.25$  9.9$
|233>   Q  0.6645  14.67$  1.17$  10.24$
|234>   Q  -1.3290  15.02$  0.52$  9.83$
|235>   Q  0.6645  14.62$  18.15$  3.93$
|236>   Q  0.6645  14.66$  18.52$  2.46$
|237>   Q  -1.3290  14.35$  18.12$  3.12$
|238>   Q  0.6645  7.86$  13.98$  16.12$
|239>   Q  0.6645  6.74$  13.61$  17.11$
|240>   Q  -1.3290  7.18$  14.14$  16.63$
|241>   Q  0.6645  3.13$  15.44$  9.65$
|242>   Q  0.6645  4.5$  15.14$  9.45$
|243>   Q  -1.3290  3.75$  14.96$  9.76$
|244>   Q  0.6645  13.23$  20.01$  13.13$
|245>   Q  0.6645  11.97$  19.03$  12.83$
|246>   Q  -1.3290  12.45$  19.65$  13.27$
|247>   Q  0.6645  11.8$  13.51$  0.84$
|248>   Q  0.6645  12.89$  14.42$  1.47$
|249>   Q  -1.3290  12.13$  14.04$  1.4$
|250>   Q  0.6645  19.1$  15.53$  12.14$
|251>   Q  0.6645  19.8$  16.85$  12.71$
|252>   Q  -1.3290  19.51$  16.3$  12.14$
|253>   Q  0.6645  12.68$  20.32$  6.44$
|254>   Q  0.6645  11.98$  21.29$  5.43$
|255>   Q  -1.3290  12.18$  20.96$  6.17$
|256>   Q  0.6645  1.35$  12.97$  14.85$
|257>   Q  0.6645  1.75$  13.64$  13.62$
|258>   Q  -1.3290  1.9$  13.15$  14.26$
|259>   Q  0.6645  11.19$  17.36$  5.86$
|260>   Q  0.6645  11.82$  16.2$  5.22$
|261>   Q  -1.3290  11.84$  16.92$  5.61$
|262>   Q  0.6645  10.76$  20.8$  16.07$
|263>   Q  0.6645  11.8$  20.3$  15.1$
|264>   Q  -1.3290  11.52$  20.62$  15.84$
|265>   Q  0.6645  6.61$  15.62$  12.49$
|266>   Q  0.6645  7.91$  16.37$  12.21$
|267>   Q  -1.3290  7.42$  15.76$  12.56$
|268>   Q  0.6645  4.36$  6.86$  14.24$
|269>   Q  0.6645  5.52$  5.84$  14.02$
|270>   Q  -1.3290  5.14$  6.62$  13.99$
|271>   Q  0.6645  13.74$  11.07$  2.69$
|272>   Q  0.6645  12.26$  11.73$  2.75$
|273>   Q  -1.3290  12.93$  11.26$  2.99$
|274>   Q  0.6645  5.08$  3.28$  15.62$
|275>   Q  0.6645  4.6$  2.4$  16.69$
|276>   Q  -1.3290  4.48$  2.94$  16.06$
|277>   Q  0.6645  6.31$  11.47$  16.07$
|278>   Q  0.6645  6.87$  10.53$  17.01$
|279>   Q  -1.3290  6.69$  11.28$  16.76$
|280>   Q  0.6645  15.18$  15.58$  12.11$
|281>   Q  0.6645  16.15$  14.38$  11.63$
|282>   Q  -1.3290  15.4$  14.83$  11.76$
|283>   Q  0.6645  1.83$  17.12$  8.12$
|284>   Q  0.6645  1.37$  16.91$  9.56$
|285>   Q  -1.3290  1.81$  16.74$  8.85$
|286>   Q  0.6645  14.26$  17.66$  12.46$
|287>   Q  0.6645  14.6$  16.76$  13.69$
|288>   Q  -1.3290  14.72$  17.13$  12.93$
|289>   Q  0.6645  16.57$  7.39$  16.06$
|290>   Q  0.6645  16.22$  5.91$  16.2$
|291>   Q  -1.3290  16.36$  6.69$  16.47$
|292>   Q  0.6645  13.53$  18.13$  5.88$
|293>   Q  0.6645  14.49$  18.68$  6.82$
|294>   Q  -1.3290  14.12$  18.67$  6.11$
|295>   Q  0.6645  5.95$  15.59$  7.21$
|296>   Q  0.6645  6.1$  16.05$  8.74$
|297>   Q  -1.3290  5.7$  15.82$  8.01$
|298>   Q  0.6645  17.97$  11.54$  10.46$
|299>   Q  0.6645  18.96$  11.11$  9.54$
|300>   Q  -1.3290  18.69$  11.62$  10.09$
|301>   Q  0.6645  1.42$  15.77$  6.54$
|302>   Q  0.6645  1.77$  14.28$  6.92$
|303>   Q  -1.3290  1.45$  14.91$  6.45$
|304>   Q  0.6645  3.87$  7.57$  5.29$
|305>   Q  0.6645  3.3$  6.27$  5.61$
|306>   Q  -1.3290  3.55$  7.06$  5.81$
|307>   Q  0.6645  11.6$  8.89$  18.19$
|308>   Q  0.6645  10.41$  8.61$  19.07$
|309>   Q  -1.3290  11.01$  9.1$  18.72$
|310>   Q  0.6645  8.8$  11.13$  21.56$
|311>   Q  0.6645  8.4$  9.97$  22.38$
|312>   Q  -1.3290  8.29$  10.52$  21.77$
|313>   Q  0.6645  18.45$  13.45$  11.15$
|314>   Q  0.6645  18.37$  13.6$  12.77$
|315>   Q  -1.3290  18.2$  13.79$  11.92$
|316>   Q  0.6645  11.36$  20.72$  10.73$
|317>   Q  0.6645  11.23$  20.94$  12.16$
|318>   Q  -1.3290  11.01$  21.05$  11.4$
|319>   Q  0.6645  5.99$  7.11$  19.45$
|320>   Q  0.6645  5.3$  8.44$  19.98$
|321>   Q  -1.3290  5.54$  7.6$  20.02$
|322>   Q  0.6645  2.63$  15.35$  3.61$
|323>   Q  0.6645  3.06$  15.05$  5.08$
|324>   Q  -1.3290  3.15$  15.08$  4.24$
|325>   Q  0.6645  4.86$  9.43$  3.31$
|326>   Q  0.6645  5.49$  8.08$  2.7$
|327>   Q  -1.3290  5.18$  8.62$  3.31$
|328>   Q  0.6645  13.67$  5.7$  17.82$
|329>   Q  0.6645  14.8$  6.64$  17.51$
|330>   Q  -1.3290  13.99$  6.43$  17.63$
|331>   Q  0.6645  14.54$  11.91$  20.39$
|332>   Q  0.6645  14.97$  12.73$  19.24$
|333>   Q  -1.3290  15.1$  12.41$  19.99$
|334>   Q  0.6645  7.63$  7.75$  14.24$
|335>   Q  0.6645  8.43$  6.7$  14.76$
|336>   Q  -1.3290  8.23$  7.49$  14.67$
|337>   Q  0.6645  15.4$  7.43$  1.03$
|338>   Q  0.6645  16.56$  8.29$  0.36$
|339>   Q  -1.3290  15.92$  8.14$  0.92$
|340>   Q  0.6645  12.42$  21.1$  8.33$
|341>   Q  0.6645  13.44$  21.22$  9.44$
|342>   Q  -1.3290  12.74$  20.96$  9.09$
|343>   Q  0.6645  2.56$  12.27$  8.11$
|344>   Q  0.6645  3.47$  13.41$  8.35$
|345>   Q  -1.3290  2.91$  12.99$  7.91$
|346>   Q  0.6645  19.63$  15.91$  10.16$
|347>   Q  0.6645  18.27$  15.63$  9.35$
|348>   Q  -1.3290  19.13$  15.73$  9.47$
|349>   Q  0.6645  15.32$  5.67$  3.68$
|350>   Q  0.6645  14.12$  6.57$  3.99$
|351>   Q  -1.3290  14.47$  5.86$  3.74$
|352>   Q  0.6645  5.77$  2.37$  10.87$
|353>   Q  0.6645  5.36$  0.91$  10.59$
|354>   Q  -1.3290  5.72$  1.57$  11.04$
|355>   Q  0.6645  1.88$  9.83$  16.78$
|356>   Q  0.6645  1.74$  8.76$  15.8$
|357>   Q  -1.3290  1.54$  9.18$  16.42$
|358>   Q  0.6645  8.03$  19.66$  12.51$
|359>   Q  0.6645  7.58$  18.51$  13.5$
|360>   Q  -1.3290  7.95$  18.84$  12.79$
|361>   Q  0.6645  8.28$  8.49$  17.9$
|362>   Q  0.6645  8.01$  8.23$  16.52$
|363>   Q  -1.3290  7.84$  8.6$  17.22$
|364>   Q  0.6645  11$  3.54$  5.53$
|365>   Q  0.6645  11.08$  4.76$  6.39$
|366>   Q  -1.3290  11.41$  4.1$  6$
|367>   Q  0.6645  10.57$  12.61$  20.45$
|368>   Q  0.6645  10.88$  11.74$  21.55$
|369>   Q  -1.3290  10.45$  12.31$  21.19$
|370>   Q  0.6645  18.94$  7.03$  9.1$
|371>   Q  0.6645  19.9$  7.61$  10.11$
|372>   Q  -1.3290  19.64$  7.45$  9.34$
|373>   Q  0.6645  16.59$  3.81$  15.04$
|374>   Q  0.6645  16.93$  3.5$  16.55$
|375>   Q  -1.3290  16.99$  3.92$  15.8$
|376>   Q  0.6645  8.92$  1.37$  13.28$
|377>   Q  0.6645  9.89$  0.99$  12.24$
|378>   Q  -1.3290  9.58$  1.5$  12.82$
|379>   Q  0.6645  1.21$  16.17$  12.37$
|380>   Q  0.6645  2.53$  15.53$  12.74$
|381>   Q  -1.3290  1.74$  15.77$  12.87$
|382>   Q  0.6645  10.5$  14.58$  19.04$
|383>   Q  0.6645  10.01$  13.36$  18.42$
|384>   Q  -1.3290  10.06$  13.88$  19.02$
|385>   Q  0.6645  8.59$  7.23$  20.11$
|386>   Q  0.6645  8.6$  8.71$  20.6$
|387>   Q  -1.3290  8.63$  8.07$  20$
|388>   Q  0.6645  19.56$  9.19$  8.26$
|389>   Q  0.6645  19.83$  10.38$  7.31$
|390>   Q  -1.3290  19.38$  9.94$  7.95$
|391>   Q  0.6645  14.12$  16.27$  2.55$
|392>   Q  0.6645  14.8$  14.81$  2.38$
|393>   Q  -1.3290  14.29$  15.51$  2.21$
|394>   Q  0.6645  16.29$  16.02$  5.38$
|395>   Q  0.6645  15.94$  17.57$  5.67$
|396>   Q  -1.3290  16.37$  16.89$  5.34$
|397>   Q  0.6645  17.59$  2.29$  9.76$
|398>   Q  0.6645  16.32$  1.94$  8.81$
|399>   Q  -1.3290  17.14$  1.98$  9.09$
|400>   Q  0.6645  12.76$  3.22$  13.51$
|401>   Q  0.6645  13.1$  3.26$  12.07$
|402>   Q  -1.3290  13.26$  3.41$  12.87$
|403>   Q  0.6645  15.83$  18.95$  8.98$
|404>   Q  0.6645  15.88$  17.43$  8.78$
|405>   Q  -1.3290  15.54$  18.18$  8.75$
|406>   Q  0.6645  11.27$  7.79$  0.57$
|407>   Q  0.6645  12.28$  7.39$  -0.4$
|408>   Q  -1.3290  11.68$  7.22$  0.11$
|409>   Q  0.6645  21.89$  10.61$  4.72$
|410>   Q  0.6645  20.59$  11.2$  4.52$
|411>   Q  -1.3290  21.37$  11.22$  4.78$
|412>   Q  0.6645  5.92$  18.75$  14.91$
|413>   Q  0.6645  6.51$  19.67$  15.89$
|414>   Q  -1.3290  6.55$  19.18$  15.19$
|415>   Q  0.6645  10.13$  12.94$  4.4$
|416>   Q  0.6645  8.98$  11.95$  3.96$
|417>   Q  -1.3290  9.73$  12.18$  4.32$
|418>   Q  0.6645  11.93$  2.07$  15.44$
|419>   Q  0.6645  10.8$  2.31$  14.4$
|420>   Q  -1.3290  11.49$  2.51$  14.89$
|421>   Q  0.6645  12.2$  16.82$  14.72$
|422>   Q  0.6645  12.47$  18.32$  14.63$
|423>   Q  -1.3290  12.45$  17.56$  15.01$
|424>   Q  0.6645  18.34$  10.64$  3.96$
|425>   Q  0.6645  18.7$  11.93$  4.59$
|426>   Q  -1.3290  18.74$  11.1$  4.48$
|427>   Q  0.6645  18.12$  17.32$  6.53$
|428>   Q  0.6645  18.82$  17.11$  7.81$
|429>   Q  -1.3290  18.48$  17.59$  7.21$
|430>   Q  0.6645  4.95$  13.47$  18.41$
|431>   Q  0.6645  3.52$  13.59$  18.59$
|432>   Q  -1.3290  4.19$  13.58$  18.14$
|433>   Q  0.6645  17$  3.42$  5.49$
|434>   Q  0.6645  17.68$  4.09$  4.32$
|435>   Q  -1.3290  17.16$  4.06$  5$
|436>   Q  0.6645  4.06$  7.27$  8.18$
|437>   Q  0.6645  4.68$  6.63$  9.37$
|438>   Q  -1.3290  4.05$  6.91$  8.92$
|439>   Q  0.6645  8.6$  4.64$  15.95$
|440>   Q  0.6645  8.18$  4.43$  14.48$
|441>   Q  -1.3290  8.1$  4.74$  15.25$
|442>   Q  0.6645  0.11$  11.71$  7.86$
|443>   Q  0.6645  0.44$  11.15$  6.51$
|444>   Q  -1.3290  0.49$  11.17$  7.35$
|445>   Q  0.6645  17.86$  14.05$  4.88$
|446>   Q  0.6645  19.34$  14.39$  5.03$
|447>   Q  -1.3290  18.69$  13.88$  4.9$
|448>   Q  0.6645  11.98$  9.25$  2.25$
|449>   Q  0.6645  10.44$  9.01$  2$
|450>   Q  -1.3290  11.28$  9.08$  1.79$
|451>   Q  0.6645  17.31$  18.53$  13.07$
|452>   Q  0.6645  17.05$  18.16$  14.52$
|453>   Q  -1.3290  17.35$  18.63$  13.9$
|454>   Q  0.6645  3.77$  9.89$  12.79$
|455>   Q  0.6645  2.91$  10.82$  13.6$
|456>   Q  -1.3290  3.11$  10.09$  13.24$
|457>   Q  0.6645  4.78$  14.65$  13.19$
|458>   Q  0.6645  4.1$  14.82$  11.71$
|459>   Q  -1.3290  4.43$  15.06$  12.51$
|460>   Q  0.6645  9.48$  1.67$  4.46$
|461>   Q  0.6645  8.97$  2.25$  5.75$
|462>   Q  -1.3290  9.45$  2.24$  5.06$
|463>   Q  0.6645  22.57$  9.64$  13.37$
|464>   Q  0.6645  21.28$  10.45$  13.03$
|465>   Q  -1.3290  21.76$  9.89$  13.42$
|466>   Q  0.6645  15.48$  12.99$  4.11$
|467>   Q  0.6645  16.53$  13.16$  3.04$
|468>   Q  -1.3290  15.92$  13.44$  3.58$
|469>   Q  0.6645  6.76$  20.28$  6.6$
|470>   Q  0.6645  6.46$  18.71$  6.35$
|471>   Q  -1.3290  6.94$  19.47$  6.42$
|472>   Q  0.6645  6.36$  3.83$  12.95$
|473>   Q  0.6645  5.08$  3.24$  13.04$
|474>   Q  -1.3290  5.6$  3.86$  13.12$
|475>   Q  0.6645  14.49$  14.05$  13.09$
|476>   Q  0.6645  14.8$  14.4$  14.58$
|477>   Q  -1.3290  14.31$  14.1$  13.91$
|478>   Q  0.6645  4.7$  10.7$  20.23$
|479>   Q  0.6645  3.88$  10.18$  18.99$
|480>   Q  -1.3290  4.49$  10.19$  19.59$
|481>   Q  0.6645  13.48$  2.48$  9.01$
|482>   Q  0.6645  14.11$  3.6$  9.95$
|483>   Q  -1.3290  13.58$  2.97$  9.73$
|484>   Q  0.6645  20.25$  13.22$  15.2$
|485>   Q  0.6645  21.12$  12.52$  14.18$
|486>   Q  -1.3290  20.95$  12.89$  14.92$
|487>   Q  0.6645  11.07$  19.4$  19.1$
|488>   Q  0.6645  11.36$  19.38$  17.55$
|489>   Q  -1.3290  11.32$  19.07$  18.35$
|490>   Q  0.6645  9.62$  18.72$  10.2$
|491>   Q  0.6645  9.36$  18.82$  8.69$
|492>   Q  -1.3290  9.15$  18.82$  9.49$
|493>   Q  0.6645  3.19$  16.33$  16.19$
|494>   Q  0.6645  4.19$  15.26$  16.91$
|495>   Q  -1.3290  3.95$  15.95$  16.42$
|496>   Q  0.6645  18.68$  6.97$  4.42$
|497>   Q  0.6645  19.4$  7.09$  3.13$
|498>   Q  -1.3290  19.36$  6.99$  3.95$
|499>   Q  0.6645  8.02$  4.4$  11.46$
|500>   Q  0.6645  8.71$  3.19$  12.12$
|501>   Q  -1.3290  8.21$  3.87$  12.09$
|502>   Q  0.6645  8.55$  15$  19.93$
|503>   Q  0.6645  7.82$  16.37$  20.22$
|504>   Q  -1.3290  7.93$  15.51$  20.27$
|505>   Q  0.6645  10.72$  4.82$  10.67$
|506>   Q  0.6645  11.6$  3.79$  9.83$
|507>   Q  -1.3290  10.89$  4.16$  10.11$
|508>   Q  0.6645  13.68$  17.17$  16.7$
|509>   Q  0.6645  14.16$  17.29$  18.09$
|510>   Q  -1.3290  14.09$  16.91$  17.36$
|511>   Q  0.6645  7.06$  18.51$  19.43$
|512>   Q  0.6645  8.19$  17.76$  18.73$
|513>   Q  -1.3290  7.77$  18.08$  19.39$
|514>   Q  0.6645  8.49$  9.9$  5.49$
|515>   Q  0.6645  7.1$  9.87$  5.08$
|516>   Q  -1.3290  7.87$  9.58$  5.08$
|517>   Q  0.6645  1.44$  5.68$  9.9$
|518>   Q  0.6645  2.75$  6.25$  10.29$
|519>   Q  -1.3290  2.05$  5.84$  10.43$
|520>   Q  0.6645  4.4$  13.42$  14.79$
|521>   Q  0.6645  5.89$  13.86$  15.01$
|522>   Q  -1.3290  5.22$  13.53$  14.6$
|523>   Q  0.6645  15.84$  19.74$  13.87$
|524>   Q  0.6645  15.56$  21.22$  14.35$
|525>   Q  -1.3290  15.47$  20.51$  13.89$
|526>   Q  0.6645  8.28$  8.75$  3.15$
|527>   Q  0.6645  8$  7.78$  1.95$
|528>   Q  -1.3290  8.37$  8.45$  2.34$
|529>   Q  0.6645  8.73$  17.57$  6.49$
|530>   Q  0.6645  8.92$  18.95$  6.45$
|531>   Q  -1.3290  9.2$  18.2$  6.59$
|532>   Q  0.6645  1.41$  9.48$  7.65$
|533>   Q  0.6645  2.25$  8.34$  7.12$
|534>   Q  -1.3290  1.77$  8.74$  7.68$
|535>   Q  0.6645  6.16$  19.52$  11.19$
|536>   Q  0.6645  4.98$  18.99$  11.97$
|537>   Q  -1.3290  5.42$  19.1$  11.29$
|538>   Q  0.6645  2$  12.93$  10.73$
|539>   Q  0.6645  0.6$  13.5$  10.49$
|540>   Q  -1.3290  1.25$  13.2$  10.94$
|541>   Q  0.6645  16.08$  11.07$  6.42$
|542>   Q  0.6645  17.63$  11$  6.81$
|543>   Q  -1.3290  16.81$  11.24$  6.91$
|544>   Q  0.6645  17.47$  9.05$  7.79$
|545>   Q  0.6645  15.99$  8.87$  7.49$
|546>   Q  -1.3290  16.77$  8.65$  7.57$
|547>   Q  0.6645  14.29$  14.83$  17.78$
|548>   Q  0.6645  13.51$  13.54$  17.59$
|549>   Q  -1.3290  14.2$  14.03$  17.62$
|550>   Q  0.6645  15.91$  13.17$  17.03$
|551>   Q  0.6645  17.2$  12.33$  17.28$
|552>   Q  -1.3290  16.59$  12.7$  16.83$
|553>   Q  0.6645  19.97$  8.31$  14.68$
|554>   Q  0.6645  19.99$  6.81$  14.64$
|555>   Q  -1.3290  20$  7.52$  15.02$
|556>   Q  0.6645  16.63$  5.44$  9.45$
|557>   Q  0.6645  16.95$  6.82$  8.78$
|558>   Q  -1.3290  17.12$  6.05$  9.06$
|559>   Q  0.6645  16.89$  7.63$  5.64$
|560>   Q  0.6645  16.91$  6.13$  5.29$
|561>   Q  -1.3290  16.96$  6.96$  5.11$
|562>   Q  0.6645  16.81$  8.63$  4.09$
|563>   Q  0.6645  16.74$  9.04$  2.57$
|564>   Q  -1.3290  16.7$  9.17$  3.46$
|565>   Q  0.6645  11.79$  13.25$  16.91$
|566>   Q  0.6645  11.71$  11.76$  16.76$
|567>   Q  -1.3290  12.06$  12.47$  17$
|568>   Q  0.6645  14.36$  5.29$  13.48$
|569>   Q  0.6645  15.56$  6.17$  13.9$
|570>   Q  -1.3290  14.73$  5.99$  13.78$
|571>   Q  0.6645  17.82$  9.69$  13.49$
|572>   Q  0.6645  16.6$  9.3$  12.63$
|573>   Q  -1.3290  17.42$  9.3$  12.86$
|574>   Q  0.6645  5.64$  5.53$  3.38$
|575>   Q  0.6645  6.59$  4.2$  3.6$
|576>   Q  -1.3290  6.35$  5.03$  3.54$
|577>   Q  0.6645  19.1$  8.39$  12.21$
|578>   Q  0.6645  20.61$  8.72$  12.61$
|579>   Q  -1.3290  19.97$  8.25$  12.24$
|580>   Q  0.6645  19.23$  15.73$  15.84$
|581>   Q  0.6645  19.05$  15.31$  17.32$
|582>   Q  -1.3290  18.92$  15.79$  16.6$
|583>   Q  0.6645  9.17$  16.76$  3.99$
|584>   Q  0.6645  9.61$  17$  2.56$
|585>   Q  -1.3290  9.37$  17.23$  3.34$
|586>   Q  0.6645  3.83$  10.57$  10.29$
|587>   Q  0.6645  2.45$  10.29$  9.44$
|588>   Q  -1.3290  3.14$  10.73$  9.77$
|589>   Q  0.6645  17.54$  7.22$  13.04$
|590>   Q  0.6645  17.87$  5.74$  13.3$
|591>   Q  -1.3290  17.38$  6.41$  13.02$
|592>   Q  0.6645  16.74$  2.72$  12.88$
|593>   Q  0.6645  15.36$  3.05$  13.25$
|594>   Q  -1.3290  16.15$  2.87$  13.42$
|595>   Q  0.6645  18.66$  4.36$  6.45$
|596>   Q  0.6645  18.61$  4.87$  7.88$
|597>   Q  -1.3290  18.97$  4.58$  7.19$
|598>   Q  0.6645  8.59$  2.03$  8.12$
|599>   Q  0.6645  7.86$  3.19$  7.3$
|600>   Q  -1.3290  8.07$  2.41$  7.47$
|601>   Q  0.6645  -0.02$  6.69$  12.83$
|602>   Q  0.6645  1.23$  6.28$  12.09$
|603>   Q  -1.3290  0.72$  6.37$  12.77$
|604>   Q  0.6645  10.33$  15.6$  16.91$
|605>   Q  0.6645  11.9$  15.66$  17.14$
|606>   Q  -1.3290  11.16$  15.3$  16.91$
|607>   Q  0.6645  6.56$  4.62$  8.91$
|608>   Q  0.6645  5.19$  4.11$  8.5$
|609>   Q  -1.3290  5.82$  4.24$  9.03$
|610>   Q  0.6645  11.07$  17.15$  19.19$
|611>   Q  0.6645  11.52$  16.65$  20.53$
|612>   Q  -1.3290  11.04$  16.64$  19.82$
|613>   Q  0.6645  16.21$  9.48$  17.41$
|614>   Q  0.6645  15.75$  10.51$  16.32$
|615>   Q  -1.3290  16.13$  9.82$  16.63$
|616>   Q  0.6645  6.35$  12.6$  3.42$
|617>   Q  0.6645  7.49$  13.05$  2.74$
|618>   Q  -1.3290  7.13$  12.51$  3.18$
|619>   Q  0.6645  16.49$  15.1$  8.25$
|620>   Q  0.6645  15.86$  15.08$  9.58$
|621>   Q  -1.3290  16.42$  15.32$  9.05$
|622>   Q  0.6645  17.46$  11.61$  1.88$
|623>   Q  0.6645  17.89$  12.67$  1.12$
|624>   Q  -1.3290  17.84$  12.28$  1.84$
|625>   Q  0.6645  10.75$  15.32$  1.19$
|626>   Q  0.6645  10.11$  15.97$  -0.09$
|627>   Q  -1.3290  10.2$  15.85$  0.77$
|628>   Q  0.6645  11.03$  6.17$  3.88$
|629>   Q  0.6645  9.9$  6.58$  4.87$
|630>   Q  -1.3290  10.69$  6.58$  4.57$
|631>   Q  0.6645  11.62$  14.48$  3.62$
|632>   Q  0.6645  12.05$  14.16$  5.02$
|633>   Q  -1.3290  11.53$  14.48$  4.45$
|634>   Q  0.6645  4.37$  17.08$  13.21$
|635>   Q  0.6645  4.61$  17$  14.6$
|636>   Q  -1.3290  4.62$  17.41$  13.9$
|637>   Q  0.6645  15.65$  16.8$  16.33$
|638>   Q  0.6645  17.02$  16.24$  15.85$
|639>   Q  -1.3290  16.24$  16.59$  15.75$
|640>   Q  0.6645  7.29$  12.97$  5.94$
|641>   Q  0.6645  8.39$  13.57$  6.61$
|642>   Q  -1.3290  7.61$  13.54$  6.41$
|643>   Q  0.6645  2.81$  4.27$  7.01$
|644>   Q  0.6645  3.29$  5.2$  8.12$
|645>   Q  -1.3290  3.02$  4.44$  7.78$
|646>   Q  0.6645  21.88$  14.08$  8.33$
|647>   Q  0.6645  20.46$  14.09$  8.85$
|648>   Q  -1.3290  21.2$  13.75$  8.65$
|649>   Q  0.6645  8.75$  11.28$  16.88$
|650>   Q  0.6645  9.7$  10.55$  17.63$
|651>   Q  -1.3290  9.49$  11.16$  17.13$
|652> *
|653> 
|654>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     12.120000   10.690000    9.510000
  H     13.060000   11.180000    9.040000
  H     11.210000   11.060000    8.980000
  C     11.980000   11.170000   10.970000
  H     11.990000   10.260000   11.600000
  H     12.920000   11.720000   11.130000
  C     10.740000   12.060000   11.270000
  H     10.730000   12.940000   10.640000
  H     10.830000   12.390000   12.280000
  C      9.400000   11.530000   10.970000
  H      9.350000   11.160000    9.960000
  H      8.700000   12.360000   11.010000
  O      9.070000   10.440000   11.800000
  H      9.050000   10.750000   12.770000
  O     12.180000    9.230000    9.350000
  H     11.340000    8.820000    9.660000
  O      6.700000   10.370000    8.220000
  H      6.700000   11.050000    8.870000
  H      5.880000   10.500000    7.670000
  O     11.600000   15.580000   11.080000
  H     12.430000   16.020000   10.880000
  H     11.730000   15.140000   11.930000
  O      9.670000    8.250000    8.920000
  H      9.350000    8.970000    8.320000
  H      8.950000    8.100000    9.600000
  O      8.460000    7.630000   11.410000
  H      7.490000    7.520000   11.490000
  H      8.690000    8.540000   11.730000
  O     13.390000    6.440000    9.490000
  H     13.200000    7.390000    9.660000
  H     12.530000    6.160000    9.060000
  O      6.970000   13.160000    9.460000
  H      7.820000   13.610000    9.610000
  H      6.580000   13.450000    8.640000
  O      8.830000   10.890000   14.380000
  H      9.710000   10.740000   14.710000
  H      8.500000   10.030000   14.640000
  O     13.490000   18.070000   10.600000
  H     13.010000   18.770000   10.150000
  H     14.180000   17.950000    9.890000
  O     15.200000    4.870000   10.970000
  H     15.670000    5.240000   11.720000
  H     14.540000    5.550000   10.800000
  O      9.380000   14.870000    9.700000
  H      8.650000   15.370000   10.080000
  H     10.100000   15.210000   10.240000
  O     12.960000    8.040000   12.080000
  H     12.240000    7.390000   11.940000
  H     13.590000    7.610000   12.620000
  O      5.320000   10.160000    6.000000
  H      4.930000    9.390000    5.520000
  H      4.990000   10.920000    5.520000
  O      6.170000   11.920000   11.890000
  H      6.320000   12.490000   11.140000
  H      5.800000   12.460000   12.630000
  O     11.060000    6.330000    7.640000
  H     11.220000    6.890000    6.910000
  H     10.400000    6.920000    8.090000
  O     14.770000   10.300000   12.250000
  H     14.180000    9.580000   11.910000
  H     14.660000   10.350000   13.160000
  O      8.350000    5.310000    8.540000
  H      9.270000    5.070000    8.390000
  H      8.280000    6.190000    8.090000
  O     13.650000   13.920000    9.270000
  H     14.350000   13.260000    9.450000
  H     13.160000   14.140000   10.060000
  O      8.850000   13.710000   14.080000
  H      8.420000   12.870000   14.030000
  H      8.310000   14.310000   13.630000
  O     10.510000   18.120000   11.690000
  H     10.790000   17.240000   11.900000
  H      9.640000   18.180000   12.150000
  O     14.660000    6.270000    6.620000
  H     14.400000    5.690000    7.370000
  H     14.620000    5.670000    5.890000
  O     11.980000   11.330000    6.080000
  H     11.230000   11.140000    5.450000
  H     12.190000   10.530000    6.500000
  O     15.580000   11.980000    9.790000
  H     16.140000   11.720000    9.040000
  H     15.410000   11.300000   10.420000
  O      5.810000    6.460000   11.260000
  H      5.930000    5.480000   11.110000
  H      5.200000    6.440000   12.010000
  O     13.360000   13.540000    6.630000
  H     13.290000   12.600000    6.490000
  H     13.270000   13.750000    7.540000
  O     11.800000   15.260000   13.990000
  H     12.750000   14.970000   14.030000
  H     11.360000   14.770000   14.680000
  O      5.120000    9.530000   11.790000
  H      5.640000   10.360000   11.740000
  H      5.610000    9.030000   11.100000
  O      9.950000   13.310000    7.430000
  H      9.900000   13.830000    8.230000
  H     10.810000   13.420000    7.020000
  O      9.310000   10.470000    7.290000
  H      9.790000   11.340000    7.400000
  H      8.400000   10.630000    7.590000
  O     11.090000    8.930000   14.320000
  H     11.230000    8.960000   13.370000
  H     10.580000    8.150000   14.540000
  O     10.650000    6.020000   11.940000
  H     10.830000    5.690000   12.810000
  H      9.920000    6.610000   11.950000
  O     13.380000    8.830000    7.040000
  H     13.590000    7.940000    6.800000
  H     13.050000    8.790000    7.990000
  Q     15.300000   14.080000    6.430000
  Q     16.620000   13.330000    6.640000
  Q     16.130000   14.010000    6.560000
  Q      7.210000   16.480000    5.250000
  Q      7.910000   15.240000    5.780000
  Q      7.810000   16.100000    5.650000
  Q     13.840000   11.100000   15.470000
  Q     14.540000   12.210000   14.690000
  Q     14.400000   11.410000   14.940000
  Q      8.150000   20.530000   10.430000
  Q      7.060000   21.540000   10.100000
  Q      7.460000   20.960000   10.580000
  Q      4.270000   17.920000    5.670000
  Q      4.570000   17.370000    6.930000
  Q      4.780000   17.780000    6.270000
  Q      6.720000   17.300000   10.500000
  Q      7.930000   17.180000    9.650000
  Q      7.260000   16.880000   10.050000
  Q      9.560000    5.050000   18.430000
  Q      9.940000    3.680000   17.840000
  Q      9.490000    4.390000   17.920000
  Q     18.160000   17.600000   11.350000
  Q     16.600000   17.420000   11.120000
  Q     17.330000   17.820000   11.320000
  Q      3.550000    4.800000   16.390000
  Q      3.390000    6.290000   15.980000
  Q      3.590000    5.630000   16.470000
  Q      5.810000    8.860000   16.730000
  Q      5.310000    8.250000   15.310000
  Q      5.420000    8.850000   15.960000
  Q      1.970000    7.200000   14.310000
  Q      3.080000    8.300000   14.310000
  Q      2.660000    7.600000   14.570000
  Q     15.300000    9.890000    1.500000
  Q     15.100000   11.280000    0.780000
  Q     15.230000   10.750000    1.430000
  Q      4.110000   11.870000    3.590000
  Q      4.100000   13.210000    4.370000
  Q      4.390000   12.440000    4.160000
  Q     14.320000   10.960000    4.580000
  Q     15.700000   10.650000    4.280000
  Q     15.110000   10.950000    4.760000
  Q     18.320000   12.090000   14.630000
  Q     17.820000   13.230000   15.400000
  Q     18.200000   12.890000   14.760000
  Q      6.820000   12.290000   19.630000
  Q      6.850000   13.870000   19.870000
  Q      6.510000   13.110000   19.700000
  Q      8.690000   17.460000   16.120000
  Q      8.010000   16.240000   16.750000
  Q      8.630000   16.760000   16.580000
  Q     15.390000    9.380000   19.800000
  Q     16.170000   10.690000   19.270000
  Q     16.000000    9.830000   19.400000
  Q     11.160000    4.850000   14.980000
  Q     12.100000    5.970000   14.630000
  Q     11.370000    5.600000   14.710000
  Q      3.970000   11.750000   17.250000
  Q      4.080000   10.230000   16.690000
  Q      3.690000   10.960000   17.020000
  Q      7.690000    6.060000    4.890000
  Q      8.030000    7.480000    5.300000
  Q      8.080000    6.620000    5.350000
  Q     13.220000    9.620000   20.920000
  Q     12.500000   10.450000   19.870000
  Q     13.030000   10.310000   20.500000
  Q     19.950000   11.940000   11.690000
  Q     21.340000   12.460000   11.940000
  Q     20.590000   12.150000   12.170000
  Q     13.260000    8.910000    5.070000
  Q     12.340000    7.740000    4.460000
  Q     13.020000    8.270000    4.530000
  Q     12.690000    5.390000    2.900000
  Q     11.880000    5.970000    1.780000
  Q     12.020000    5.460000    2.410000
  Q     17.830000   10.140000   15.730000
  Q     19.370000   10.320000   15.770000
  Q     18.620000   10.220000   15.430000
  Q      9.940000    2.380000    9.710000
  Q     10.310000    0.960000    9.790000
  Q      9.790000    1.570000    9.610000
  Q     12.610000    2.490000    6.550000
  Q     12.510000    0.960000    6.690000
  Q     12.890000    1.720000    6.780000
  Q     15.590000    0.900000    4.520000
  Q     14.710000    1.550000    5.630000
  Q     15.430000    1.350000    5.240000
  Q     14.220000    6.890000   20.870000
  Q     13.790000    7.120000   19.340000
  Q     13.960000    7.340000   20.180000
  Q     12.250000    9.330000   15.520000
  Q     13.530000    8.830000   16.380000
  Q     12.850000    9.320000   16.200000
  Q      6.680000    5.220000   17.330000
  Q      5.210000    5.630000   17.510000
  Q      6.030000    5.510000   17.790000
  Q     15.790000    0.250000    9.900000
  Q     14.670000    1.170000   10.240000
  Q     15.020000    0.520000    9.830000
  Q     14.620000   18.150000    3.930000
  Q     14.660000   18.520000    2.460000
  Q     14.350000   18.120000    3.120000
  Q      7.860000   13.980000   16.120000
  Q      6.740000   13.610000   17.110000
  Q      7.180000   14.140000   16.630000
  Q      3.130000   15.440000    9.650000
  Q      4.500000   15.140000    9.450000
  Q      3.750000   14.960000    9.760000
  Q     13.230000   20.010000   13.130000
  Q     11.970000   19.030000   12.830000
  Q     12.450000   19.650000   13.270000
  Q     11.800000   13.510000    0.840000
  Q     12.890000   14.420000    1.470000
  Q     12.130000   14.040000    1.400000
  Q     19.100000   15.530000   12.140000
  Q     19.800000   16.850000   12.710000
  Q     19.510000   16.300000   12.140000
  Q     12.680000   20.320000    6.440000
  Q     11.980000   21.290000    5.430000
  Q     12.180000   20.960000    6.170000
  Q      1.350000   12.970000   14.850000
  Q      1.750000   13.640000   13.620000
  Q      1.900000   13.150000   14.260000
  Q     11.190000   17.360000    5.860000
  Q     11.820000   16.200000    5.220000
  Q     11.840000   16.920000    5.610000
  Q     10.760000   20.800000   16.070000
  Q     11.800000   20.300000   15.100000
  Q     11.520000   20.620000   15.840000
  Q      6.610000   15.620000   12.490000
  Q      7.910000   16.370000   12.210000
  Q      7.420000   15.760000   12.560000
  Q      4.360000    6.860000   14.240000
  Q      5.520000    5.840000   14.020000
  Q      5.140000    6.620000   13.990000
  Q     13.740000   11.070000    2.690000
  Q     12.260000   11.730000    2.750000
  Q     12.930000   11.260000    2.990000
  Q      5.080000    3.280000   15.620000
  Q      4.600000    2.400000   16.690000
  Q      4.480000    2.940000   16.060000
  Q      6.310000   11.470000   16.070000
  Q      6.870000   10.530000   17.010000
  Q      6.690000   11.280000   16.760000
  Q     15.180000   15.580000   12.110000
  Q     16.150000   14.380000   11.630000
  Q     15.400000   14.830000   11.760000
  Q      1.830000   17.120000    8.120000
  Q      1.370000   16.910000    9.560000
  Q      1.810000   16.740000    8.850000
  Q     14.260000   17.660000   12.460000
  Q     14.600000   16.760000   13.690000
  Q     14.720000   17.130000   12.930000
  Q     16.570000    7.390000   16.060000
  Q     16.220000    5.910000   16.200000
  Q     16.360000    6.690000   16.470000
  Q     13.530000   18.130000    5.880000
  Q     14.490000   18.680000    6.820000
  Q     14.120000   18.670000    6.110000
  Q      5.950000   15.590000    7.210000
  Q      6.100000   16.050000    8.740000
  Q      5.700000   15.820000    8.010000
  Q     17.970000   11.540000   10.460000
  Q     18.960000   11.110000    9.540000
  Q     18.690000   11.620000   10.090000
  Q      1.420000   15.770000    6.540000
  Q      1.770000   14.280000    6.920000
  Q      1.450000   14.910000    6.450000
  Q      3.870000    7.570000    5.290000
  Q      3.300000    6.270000    5.610000
  Q      3.550000    7.060000    5.810000
  Q     11.600000    8.890000   18.190000
  Q     10.410000    8.610000   19.070000
  Q     11.010000    9.100000   18.720000
  Q      8.800000   11.130000   21.560000
  Q      8.400000    9.970000   22.380000
  Q      8.290000   10.520000   21.770000
  Q     18.450000   13.450000   11.150000
  Q     18.370000   13.600000   12.770000
  Q     18.200000   13.790000   11.920000
  Q     11.360000   20.720000   10.730000
  Q     11.230000   20.940000   12.160000
  Q     11.010000   21.050000   11.400000
  Q      5.990000    7.110000   19.450000
  Q      5.300000    8.440000   19.980000
  Q      5.540000    7.600000   20.020000
  Q      2.630000   15.350000    3.610000
  Q      3.060000   15.050000    5.080000
  Q      3.150000   15.080000    4.240000
  Q      4.860000    9.430000    3.310000
  Q      5.490000    8.080000    2.700000
  Q      5.180000    8.620000    3.310000
  Q     13.670000    5.700000   17.820000
  Q     14.800000    6.640000   17.510000
  Q     13.990000    6.430000   17.630000
  Q     14.540000   11.910000   20.390000
  Q     14.970000   12.730000   19.240000
  Q     15.100000   12.410000   19.990000
  Q      7.630000    7.750000   14.240000
  Q      8.430000    6.700000   14.760000
  Q      8.230000    7.490000   14.670000
  Q     15.400000    7.430000    1.030000
  Q     16.560000    8.290000    0.360000
  Q     15.920000    8.140000    0.920000
  Q     12.420000   21.100000    8.330000
  Q     13.440000   21.220000    9.440000
  Q     12.740000   20.960000    9.090000
  Q      2.560000   12.270000    8.110000
  Q      3.470000   13.410000    8.350000
  Q      2.910000   12.990000    7.910000
  Q     19.630000   15.910000   10.160000
  Q     18.270000   15.630000    9.350000
  Q     19.130000   15.730000    9.470000
  Q     15.320000    5.670000    3.680000
  Q     14.120000    6.570000    3.990000
  Q     14.470000    5.860000    3.740000
  Q      5.770000    2.370000   10.870000
  Q      5.360000    0.910000   10.590000
  Q      5.720000    1.570000   11.040000
  Q      1.880000    9.830000   16.780000
  Q      1.740000    8.760000   15.800000
  Q      1.540000    9.180000   16.420000
  Q      8.030000   19.660000   12.510000
  Q      7.580000   18.510000   13.500000
  Q      7.950000   18.840000   12.790000
  Q      8.280000    8.490000   17.900000
  Q      8.010000    8.230000   16.520000
  Q      7.840000    8.600000   17.220000
  Q     11.000000    3.540000    5.530000
  Q     11.080000    4.760000    6.390000
  Q     11.410000    4.100000    6.000000
  Q     10.570000   12.610000   20.450000
  Q     10.880000   11.740000   21.550000
  Q     10.450000   12.310000   21.190000
  Q     18.940000    7.030000    9.100000
  Q     19.900000    7.610000   10.110000
  Q     19.640000    7.450000    9.340000
  Q     16.590000    3.810000   15.040000
  Q     16.930000    3.500000   16.550000
  Q     16.990000    3.920000   15.800000
  Q      8.920000    1.370000   13.280000
  Q      9.890000    0.990000   12.240000
  Q      9.580000    1.500000   12.820000
  Q      1.210000   16.170000   12.370000
  Q      2.530000   15.530000   12.740000
  Q      1.740000   15.770000   12.870000
  Q     10.500000   14.580000   19.040000
  Q     10.010000   13.360000   18.420000
  Q     10.060000   13.880000   19.020000
  Q      8.590000    7.230000   20.110000
  Q      8.600000    8.710000   20.600000
  Q      8.630000    8.070000   20.000000
  Q     19.560000    9.190000    8.260000
  Q     19.830000   10.380000    7.310000
  Q     19.380000    9.940000    7.950000
  Q     14.120000   16.270000    2.550000
  Q     14.800000   14.810000    2.380000
  Q     14.290000   15.510000    2.210000
  Q     16.290000   16.020000    5.380000
  Q     15.940000   17.570000    5.670000
  Q     16.370000   16.890000    5.340000
  Q     17.590000    2.290000    9.760000
  Q     16.320000    1.940000    8.810000
  Q     17.140000    1.980000    9.090000
  Q     12.760000    3.220000   13.510000
  Q     13.100000    3.260000   12.070000
  Q     13.260000    3.410000   12.870000
  Q     15.830000   18.950000    8.980000
  Q     15.880000   17.430000    8.780000
  Q     15.540000   18.180000    8.750000
  Q     11.270000    7.790000    0.570000
  Q     12.280000    7.390000   -0.400000
  Q     11.680000    7.220000    0.110000
  Q     21.890000   10.610000    4.720000
  Q     20.590000   11.200000    4.520000
  Q     21.370000   11.220000    4.780000
  Q      5.920000   18.750000   14.910000
  Q      6.510000   19.670000   15.890000
  Q      6.550000   19.180000   15.190000
  Q     10.130000   12.940000    4.400000
  Q      8.980000   11.950000    3.960000
  Q      9.730000   12.180000    4.320000
  Q     11.930000    2.070000   15.440000
  Q     10.800000    2.310000   14.400000
  Q     11.490000    2.510000   14.890000
  Q     12.200000   16.820000   14.720000
  Q     12.470000   18.320000   14.630000
  Q     12.450000   17.560000   15.010000
  Q     18.340000   10.640000    3.960000
  Q     18.700000   11.930000    4.590000
  Q     18.740000   11.100000    4.480000
  Q     18.120000   17.320000    6.530000
  Q     18.820000   17.110000    7.810000
  Q     18.480000   17.590000    7.210000
  Q      4.950000   13.470000   18.410000
  Q      3.520000   13.590000   18.590000
  Q      4.190000   13.580000   18.140000
  Q     17.000000    3.420000    5.490000
  Q     17.680000    4.090000    4.320000
  Q     17.160000    4.060000    5.000000
  Q      4.060000    7.270000    8.180000
  Q      4.680000    6.630000    9.370000
  Q      4.050000    6.910000    8.920000
  Q      8.600000    4.640000   15.950000
  Q      8.180000    4.430000   14.480000
  Q      8.100000    4.740000   15.250000
  Q      0.110000   11.710000    7.860000
  Q      0.440000   11.150000    6.510000
  Q      0.490000   11.170000    7.350000
  Q     17.860000   14.050000    4.880000
  Q     19.340000   14.390000    5.030000
  Q     18.690000   13.880000    4.900000
  Q     11.980000    9.250000    2.250000
  Q     10.440000    9.010000    2.000000
  Q     11.280000    9.080000    1.790000
  Q     17.310000   18.530000   13.070000
  Q     17.050000   18.160000   14.520000
  Q     17.350000   18.630000   13.900000
  Q      3.770000    9.890000   12.790000
  Q      2.910000   10.820000   13.600000
  Q      3.110000   10.090000   13.240000
  Q      4.780000   14.650000   13.190000
  Q      4.100000   14.820000   11.710000
  Q      4.430000   15.060000   12.510000
  Q      9.480000    1.670000    4.460000
  Q      8.970000    2.250000    5.750000
  Q      9.450000    2.240000    5.060000
  Q     22.570000    9.640000   13.370000
  Q     21.280000   10.450000   13.030000
  Q     21.760000    9.890000   13.420000
  Q     15.480000   12.990000    4.110000
  Q     16.530000   13.160000    3.040000
  Q     15.920000   13.440000    3.580000
  Q      6.760000   20.280000    6.600000
  Q      6.460000   18.710000    6.350000
  Q      6.940000   19.470000    6.420000
  Q      6.360000    3.830000   12.950000
  Q      5.080000    3.240000   13.040000
  Q      5.600000    3.860000   13.120000
  Q     14.490000   14.050000   13.090000
  Q     14.800000   14.400000   14.580000
  Q     14.310000   14.100000   13.910000
  Q      4.700000   10.700000   20.230000
  Q      3.880000   10.180000   18.990000
  Q      4.490000   10.190000   19.590000
  Q     13.480000    2.480000    9.010000
  Q     14.110000    3.600000    9.950000
  Q     13.580000    2.970000    9.730000
  Q     20.250000   13.220000   15.200000
  Q     21.120000   12.520000   14.180000
  Q     20.950000   12.890000   14.920000
  Q     11.070000   19.400000   19.100000
  Q     11.360000   19.380000   17.550000
  Q     11.320000   19.070000   18.350000
  Q      9.620000   18.720000   10.200000
  Q      9.360000   18.820000    8.690000
  Q      9.150000   18.820000    9.490000
  Q      3.190000   16.330000   16.190000
  Q      4.190000   15.260000   16.910000
  Q      3.950000   15.950000   16.420000
  Q     18.680000    6.970000    4.420000
  Q     19.400000    7.090000    3.130000
  Q     19.360000    6.990000    3.950000
  Q      8.020000    4.400000   11.460000
  Q      8.710000    3.190000   12.120000
  Q      8.210000    3.870000   12.090000
  Q      8.550000   15.000000   19.930000
  Q      7.820000   16.370000   20.220000
  Q      7.930000   15.510000   20.270000
  Q     10.720000    4.820000   10.670000
  Q     11.600000    3.790000    9.830000
  Q     10.890000    4.160000   10.110000
  Q     13.680000   17.170000   16.700000
  Q     14.160000   17.290000   18.090000
  Q     14.090000   16.910000   17.360000
  Q      7.060000   18.510000   19.430000
  Q      8.190000   17.760000   18.730000
  Q      7.770000   18.080000   19.390000
  Q      8.490000    9.900000    5.490000
  Q      7.100000    9.870000    5.080000
  Q      7.870000    9.580000    5.080000
  Q      1.440000    5.680000    9.900000
  Q      2.750000    6.250000   10.290000
  Q      2.050000    5.840000   10.430000
  Q      4.400000   13.420000   14.790000
  Q      5.890000   13.860000   15.010000
  Q      5.220000   13.530000   14.600000
  Q     15.840000   19.740000   13.870000
  Q     15.560000   21.220000   14.350000
  Q     15.470000   20.510000   13.890000
  Q      8.280000    8.750000    3.150000
  Q      8.000000    7.780000    1.950000
  Q      8.370000    8.450000    2.340000
  Q      8.730000   17.570000    6.490000
  Q      8.920000   18.950000    6.450000
  Q      9.200000   18.200000    6.590000
  Q      1.410000    9.480000    7.650000
  Q      2.250000    8.340000    7.120000
  Q      1.770000    8.740000    7.680000
  Q      6.160000   19.520000   11.190000
  Q      4.980000   18.990000   11.970000
  Q      5.420000   19.100000   11.290000
  Q      2.000000   12.930000   10.730000
  Q      0.600000   13.500000   10.490000
  Q      1.250000   13.200000   10.940000
  Q     16.080000   11.070000    6.420000
  Q     17.630000   11.000000    6.810000
  Q     16.810000   11.240000    6.910000
  Q     17.470000    9.050000    7.790000
  Q     15.990000    8.870000    7.490000
  Q     16.770000    8.650000    7.570000
  Q     14.290000   14.830000   17.780000
  Q     13.510000   13.540000   17.590000
  Q     14.200000   14.030000   17.620000
  Q     15.910000   13.170000   17.030000
  Q     17.200000   12.330000   17.280000
  Q     16.590000   12.700000   16.830000
  Q     19.970000    8.310000   14.680000
  Q     19.990000    6.810000   14.640000
  Q     20.000000    7.520000   15.020000
  Q     16.630000    5.440000    9.450000
  Q     16.950000    6.820000    8.780000
  Q     17.120000    6.050000    9.060000
  Q     16.890000    7.630000    5.640000
  Q     16.910000    6.130000    5.290000
  Q     16.960000    6.960000    5.110000
  Q     16.810000    8.630000    4.090000
  Q     16.740000    9.040000    2.570000
  Q     16.700000    9.170000    3.460000
  Q     11.790000   13.250000   16.910000
  Q     11.710000   11.760000   16.760000
  Q     12.060000   12.470000   17.000000
  Q     14.360000    5.290000   13.480000
  Q     15.560000    6.170000   13.900000
  Q     14.730000    5.990000   13.780000
  Q     17.820000    9.690000   13.490000
  Q     16.600000    9.300000   12.630000
  Q     17.420000    9.300000   12.860000
  Q      5.640000    5.530000    3.380000
  Q      6.590000    4.200000    3.600000
  Q      6.350000    5.030000    3.540000
  Q     19.100000    8.390000   12.210000
  Q     20.610000    8.720000   12.610000
  Q     19.970000    8.250000   12.240000
  Q     19.230000   15.730000   15.840000
  Q     19.050000   15.310000   17.320000
  Q     18.920000   15.790000   16.600000
  Q      9.170000   16.760000    3.990000
  Q      9.610000   17.000000    2.560000
  Q      9.370000   17.230000    3.340000
  Q      3.830000   10.570000   10.290000
  Q      2.450000   10.290000    9.440000
  Q      3.140000   10.730000    9.770000
  Q     17.540000    7.220000   13.040000
  Q     17.870000    5.740000   13.300000
  Q     17.380000    6.410000   13.020000
  Q     16.740000    2.720000   12.880000
  Q     15.360000    3.050000   13.250000
  Q     16.150000    2.870000   13.420000
  Q     18.660000    4.360000    6.450000
  Q     18.610000    4.870000    7.880000
  Q     18.970000    4.580000    7.190000
  Q      8.590000    2.030000    8.120000
  Q      7.860000    3.190000    7.300000
  Q      8.070000    2.410000    7.470000
  Q     -0.020000    6.690000   12.830000
  Q      1.230000    6.280000   12.090000
  Q      0.720000    6.370000   12.770000
  Q     10.330000   15.600000   16.910000
  Q     11.900000   15.660000   17.140000
  Q     11.160000   15.300000   16.910000
  Q      6.560000    4.620000    8.910000
  Q      5.190000    4.110000    8.500000
  Q      5.820000    4.240000    9.030000
  Q     11.070000   17.150000   19.190000
  Q     11.520000   16.650000   20.530000
  Q     11.040000   16.640000   19.820000
  Q     16.210000    9.480000   17.410000
  Q     15.750000   10.510000   16.320000
  Q     16.130000    9.820000   16.630000
  Q      6.350000   12.600000    3.420000
  Q      7.490000   13.050000    2.740000
  Q      7.130000   12.510000    3.180000
  Q     16.490000   15.100000    8.250000
  Q     15.860000   15.080000    9.580000
  Q     16.420000   15.320000    9.050000
  Q     17.460000   11.610000    1.880000
  Q     17.890000   12.670000    1.120000
  Q     17.840000   12.280000    1.840000
  Q     10.750000   15.320000    1.190000
  Q     10.110000   15.970000   -0.090000
  Q     10.200000   15.850000    0.770000
  Q     11.030000    6.170000    3.880000
  Q      9.900000    6.580000    4.870000
  Q     10.690000    6.580000    4.570000
  Q     11.620000   14.480000    3.620000
  Q     12.050000   14.160000    5.020000
  Q     11.530000   14.480000    4.450000
  Q      4.370000   17.080000   13.210000
  Q      4.610000   17.000000   14.600000
  Q      4.620000   17.410000   13.900000
  Q     15.650000   16.800000   16.330000
  Q     17.020000   16.240000   15.850000
  Q     16.240000   16.590000   15.750000
  Q      7.290000   12.970000    5.940000
  Q      8.390000   13.570000    6.610000
  Q      7.610000   13.540000    6.410000
  Q      2.810000    4.270000    7.010000
  Q      3.290000    5.200000    8.120000
  Q      3.020000    4.440000    7.780000
  Q     21.880000   14.080000    8.330000
  Q     20.460000   14.090000    8.850000
  Q     21.200000   13.750000    8.650000
  Q      8.750000   11.280000   16.880000
  Q      9.700000   10.550000   17.630000
  Q      9.490000   11.160000   17.130000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   22.903481   20.201172   17.971296
   1 H     1.0000    0     1.008   24.679823   21.127138   17.083124
   2 H     1.0000    0     1.008   21.183830   20.900371   16.969741
   3 C     6.0000    0    12.011   22.638919   21.108241   20.730296
   4 H     1.0000    0     1.008   22.657816   19.388590   21.920823
   5 H     1.0000    0     1.008   24.415262   22.147590   21.032652
   6 C     6.0000    0    12.011   20.295659   22.790097   21.297214
   7 H     1.0000    0     1.008   20.276761   24.453056   20.106686
   8 H     1.0000    0     1.008   20.465734   23.413707   23.205837
   9 C     6.0000    0    12.011   17.763426   21.788542   20.730296
  10 H     1.0000    0     1.008   17.668939   21.089344   18.821672
  11 H     1.0000    0     1.008   16.440617   23.357015   20.805885
  12 O     8.0000    0    15.999   17.139816   19.728741   22.298768
  13 H     1.0000    0     1.008   17.102022   20.314556   24.131803
  14 O     8.0000    0    15.999   23.016864   17.442172   17.668939
  15 H     1.0000    0     1.008   21.429494   16.667385   18.254754
  16 O     8.0000    0    15.999   12.661165   19.596460   15.533549
  17 H     1.0000    0     1.008   12.661165   20.881474   16.761871
  18 H     1.0000    0     1.008   11.111590   19.842124   14.494199
  19 O     8.0000    0    15.999   21.920823   29.441933   20.938166
  20 H     1.0000    0     1.008   23.489296   30.273413   20.560220
  21 H     1.0000    0     1.008   22.166488   28.610454   22.544433
  22 O     8.0000    0    15.999   18.273652   15.590241   16.856357
  23 H     1.0000    0     1.008   17.668939   16.950843   15.722521
  24 H     1.0000    0     1.008   16.913049   15.306782   18.141371
  25 O     8.0000    0    15.999   15.987083   14.418610   21.561775
  26 H     1.0000    0     1.008   14.154049   14.210741   21.712953
  27 H     1.0000    0     1.008   16.421720   16.138261   22.166488
  28 O     8.0000    0    15.999   25.303433   12.169836   17.933501
  29 H     1.0000    0     1.008   24.944385   13.965076   18.254754
  30 H     1.0000    0     1.008   23.678268   11.640713   17.120919
  31 O     8.0000    0    15.999   13.171391   24.868796   17.876809
  32 H     1.0000    0     1.008   14.777658   25.719173   18.160268
  33 H     1.0000    0     1.008   12.434398   25.416817   16.327234
  34 O     8.0000    0    15.999   16.686282   20.579118   27.174262
  35 H     1.0000    0     1.008   18.349241   20.295659   27.797871
  36 H     1.0000    0     1.008   16.062672   18.953953   27.665591
  37 O     8.0000    0    15.999   25.492406   34.147351   20.031097
  38 H     1.0000    0     1.008   24.585337   35.470160   19.180720
  39 H     1.0000    0     1.008   26.796317   33.920584   18.689391
  40 O     8.0000    0    15.999   28.723837    9.202966   20.730296
  41 H     1.0000    0     1.008   29.612009    9.902165   22.147590
  42 H     1.0000    0     1.008   27.476618   10.487980   20.409042
  43 O     8.0000    0    15.999   17.725631   28.100228   18.330343
  44 H     1.0000    0     1.008   16.346131   29.045091   19.048439
  45 H     1.0000    0     1.008   19.086234   28.742734   19.350796
  46 O     8.0000    0    15.999   24.490851   15.193398   22.827892
  47 H     1.0000    0     1.008   23.130248   13.965076   22.563330
  48 H     1.0000    0     1.008   25.681378   14.380816   23.848344
  49 O     8.0000    0    15.999   10.053343   19.199618   11.338357
  50 H     1.0000    0     1.008    9.316350   17.744528   10.431288
  51 H     1.0000    0     1.008    9.429733   20.635809   10.431288
  52 O     8.0000    0    15.999   11.659610   22.525536   22.468844
  53 H     1.0000    0     1.008   11.943069   23.602679   21.051549
  54 H     1.0000    0     1.008   10.960412   23.545988   23.867241
  55 O     8.0000    0    15.999   20.900371   11.961966   14.437508
  56 H     1.0000    0     1.008   21.202727   13.020213   13.058008
  57 H     1.0000    0     1.008   19.653152   13.076905   15.287884
  58 O     8.0000    0    15.999   27.911255   19.464179   23.149145
  59 H     1.0000    0     1.008   26.796317   18.103576   22.506638
  60 H     1.0000    0     1.008   27.703385   19.558665   24.868796
  61 O     8.0000    0    15.999   15.779213   10.034446   16.138261
  62 H     1.0000    0     1.008   17.517761    9.580911   15.854802
  63 H     1.0000    0     1.008   15.646932   11.697405   15.287884
  64 O     8.0000    0    15.999   25.794762   26.304988   17.517761
  65 H     1.0000    0     1.008   27.117570   25.057769   17.857912
  66 H     1.0000    0     1.008   24.868796   26.720728   19.010645
  67 O     8.0000    0    15.999   16.724076   25.908145   26.607344
  68 H     1.0000    0     1.008   15.911494   24.320775   26.512858
  69 H     1.0000    0     1.008   15.703624   27.041981   25.756967
  70 O     8.0000    0    15.999   19.861022   34.241838   22.090899
  71 H     1.0000    0     1.008   20.390145   32.578879   22.487741
  72 H     1.0000    0     1.008   18.216960   34.355221   22.960173
  73 O     8.0000    0    15.999   27.703385   11.848583   12.509987
  74 H     1.0000    0     1.008   27.212056   10.752542   13.927282
  75 H     1.0000    0     1.008   27.627796   10.714747   11.130487
  76 O     8.0000    0    15.999   22.638919   21.410597   11.489535
  77 H     1.0000    0     1.008   21.221624   21.051549   10.299007
  78 H     1.0000    0     1.008   23.035762   19.898816   12.283220
  79 O     8.0000    0    15.999   29.441933   22.638919   18.500419
  80 H     1.0000    0     1.008   30.500180   22.147590   17.083124
  81 H     1.0000    0     1.008   29.120680   21.353905   19.690946
  82 O     8.0000    0    15.999   10.979309   12.207631   21.278316
  83 H     1.0000    0     1.008   11.206076   10.355699   20.994857
  84 H     1.0000    0     1.008    9.826576   12.169836   22.695611
  85 O     8.0000    0    15.999   25.246741   25.586892   12.528884
  86 H     1.0000    0     1.008   25.114460   23.810549   12.264323
  87 H     1.0000    0     1.008   25.076666   25.983734   14.248535
  88 O     8.0000    0    15.999   22.298768   28.837221   26.437269
  89 H     1.0000    0     1.008   24.094008   28.289200   26.512858
  90 H     1.0000    0     1.008   21.467289   27.911255   27.741180
  91 O     8.0000    0    15.999    9.675398   18.009090   22.279871
  92 H     1.0000    0     1.008   10.658055   19.577563   22.185385
  93 H     1.0000    0     1.008   10.601364   17.064227   20.975960
  94 O     8.0000    0    15.999   18.802775   25.152255   14.040665
  95 H     1.0000    0     1.008   18.708289   26.134912   15.552446
  96 H     1.0000    0     1.008   20.427940   25.360125   13.265877
  97 O     8.0000    0    15.999   17.593350   19.785433   13.776104
  98 H     1.0000    0     1.008   18.500419   21.429494   13.983973
  99 H     1.0000    0     1.008   15.873700   20.087789   14.343021
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 506 Q     0.6645    0     0.000    4.251884   15.760316   13.454850
 507 Q    -1.3290    0     0.000    3.344815   16.516206   14.513097
 508 Q     0.6645    0     0.000   11.640713   36.887454   21.146035
 509 Q     0.6645    0     0.000    9.410836   35.885899   22.620022
 510 Q    -1.3290    0     0.000   10.242316   36.093769   21.335008
 511 Q     0.6645    0     0.000    3.779452   24.434159   20.276761
 512 Q     0.6645    0     0.000    1.133836   25.511303   19.823227
 513 Q    -1.3290    0     0.000    2.362158   24.944385   20.673604
 514 Q     0.6645    0     0.000   30.386796   20.919268   12.132042
 515 Q     0.6645    0     0.000   33.315872   20.786987   12.869035
 516 Q    -1.3290    0     0.000   31.766296   21.240522   13.058008
 517 Q     0.6645    0     0.000   33.013516   17.102022   14.720967
 518 Q     0.6645    0     0.000   30.216721   16.761871   14.154049
 519 Q    -1.3290    0     0.000   31.690707   16.346131   14.305227
 520 Q     0.6645    0     0.000   27.004186   28.024639   33.599331
 521 Q     0.6645    0     0.000   25.530200   25.586892   33.240283
 522 Q    -1.3290    0     0.000   26.834111   26.512858   33.296974
 523 Q     0.6645    0     0.000   30.065543   24.887693   32.182036
 524 Q     0.6645    0     0.000   32.503290   23.300323   32.654468
 525 Q    -1.3290    0     0.000   31.350557   23.999522   31.804091
 526 Q     0.6645    0     0.000   37.737831   15.703624   27.741180
 527 Q     0.6645    0     0.000   37.775625   12.869035   27.665591
 528 Q    -1.3290    0     0.000   37.794523   14.210741   28.383687
 529 Q     0.6645    0     0.000   31.426146   10.280110   17.857912
 530 Q     0.6645    0     0.000   32.030858   12.887932   16.591795
 531 Q    -1.3290    0     0.000   32.352111   11.432843   17.120919
 532 Q     0.6645    0     0.000   31.917474   14.418610   10.658055
 533 Q     0.6645    0     0.000   31.955269   11.584021    9.996651
 534 Q    -1.3290    0     0.000   32.049755   13.152494    9.656501
 535 Q     0.6645    0     0.000   31.766296   16.308337    7.728980
 536 Q     0.6645    0     0.000   31.634015   17.083124    4.856596
 537 Q    -1.3290    0     0.000   31.558426   17.328789    6.538452
 538 Q     0.6645    0     0.000   22.279871   25.038871   31.955269
 539 Q     0.6645    0     0.000   22.128693   22.223179   31.671810
 540 Q    -1.3290    0     0.000   22.790097   23.564885   32.125344
 541 Q     0.6645    0     0.000   27.136467    9.996651   25.473508
 542 Q     0.6645    0     0.000   29.404139   11.659610   26.267193
 543 Q    -1.3290    0     0.000   27.835666   11.319460   26.040426
 544 Q     0.6645    0     0.000   33.674920   18.311446   25.492406
 545 Q     0.6645    0     0.000   31.369454   17.574453   23.867241
 546 Q    -1.3290    0     0.000   32.919029   17.574453   24.301878
 547 Q     0.6645    0     0.000   10.658055   10.450186    6.387274
 548 Q     0.6645    0     0.000   12.453295    7.936850    6.803014
 549 Q    -1.3290    0     0.000   11.999761    9.505322    6.689631
 550 Q     0.6645    0     0.000   36.093769   15.854802   23.073556
 551 Q     0.6645    0     0.000   38.947256   16.478412   23.829447
 552 Q    -1.3290    0     0.000   37.737831   15.590241   23.130248
 553 Q     0.6645    0     0.000   36.339434   29.725392   29.933262
 554 Q     0.6645    0     0.000   35.999283   28.931707   32.730057
 555 Q    -1.3290    0     0.000   35.753618   29.838776   31.369454
 556 Q     0.6645    0     0.000   17.328789   31.671810    7.540007
 557 Q     0.6645    0     0.000   18.160268   32.125344    4.837699
 558 Q    -1.3290    0     0.000   17.706734   32.559981    6.311685
 559 Q     0.6645    0     0.000    7.237651   19.974405   19.445282
 560 Q     0.6645    0     0.000    4.629829   19.445282   17.839015
 561 Q    -1.3290    0     0.000    5.933740   20.276761   18.462624
 562 Q     0.6645    0     0.000   33.145796   13.643823   24.642029
 563 Q     0.6645    0     0.000   33.769406   10.847028   25.133358
 564 Q    -1.3290    0     0.000   32.843440   12.113145   24.604234
 565 Q     0.6645    0     0.000   31.634015    5.140055   24.339673
 566 Q     0.6645    0     0.000   29.026193    5.763665   25.038871
 567 Q    -1.3290    0     0.000   30.519077    5.423514   25.360125
 568 Q     0.6645    0     0.000   35.262290    8.239206   12.188734
 569 Q     0.6645    0     0.000   35.167803    9.202966   14.891042
 570 Q    -1.3290    0     0.000   35.848105    8.654946   13.587131
 571 Q     0.6645    0     0.000   16.232747    3.836144   15.344576
 572 Q     0.6645    0     0.000   14.853247    6.028226   13.795001
 573 Q    -1.3290    0     0.000   15.250090    4.554240   14.116254
 574 Q     0.6645    0     0.000   -0.037795   12.642268   24.245186
 575 Q     0.6645    0     0.000    2.324363   11.867480   22.846789
 576 Q    -1.3290    0     0.000    1.360603   12.037555   24.131803
 577 Q     0.6645    0     0.000   19.520871   29.479728   31.955269
 578 Q     0.6645    0     0.000   22.487741   29.593111   32.389906
 579 Q    -1.3290    0     0.000   21.089344   28.912810   31.955269
 580 Q     0.6645    0     0.000   12.396603    8.730535   16.837460
 581 Q     0.6645    0     0.000    9.807679    7.766774   16.062672
 582 Q    -1.3290    0     0.000   10.998206    8.012439   17.064227
 583 Q     0.6645    0     0.000   20.919268   32.408803   36.263845
 584 Q     0.6645    0     0.000   21.769645   31.463940   38.796078
 585 Q    -1.3290    0     0.000   20.862577   31.445043   37.454372
 586 Q     0.6645    0     0.000   30.632461   17.914604   32.900132
 587 Q     0.6645    0     0.000   29.763187   19.861022   30.840331
 588 Q    -1.3290    0     0.000   30.481283   18.557111   31.426146
 589 Q     0.6645    0     0.000   11.999761   23.810549    6.462863
 590 Q     0.6645    0     0.000   14.154049   24.660926    5.177850
 591 Q    -1.3290    0     0.000   13.473747   23.640474    6.009329
 592 Q     0.6645    0     0.000   31.161584   28.534865   15.590241
 593 Q     0.6645    0     0.000   29.971056   28.497070   18.103576
 594 Q    -1.3290    0     0.000   31.029303   28.950604   17.102022
 595 Q     0.6645    0     0.000   32.994618   21.939720    3.552685
 596 Q     0.6645    0     0.000   33.807201   23.942830    2.116493
 597 Q    -1.3290    0     0.000   33.712714   23.205837    3.477096
 598 Q     0.6645    0     0.000   20.314556   28.950604    2.248774
 599 Q     0.6645    0     0.000   19.105131   30.178926   -0.170075
 600 Q    -1.3290    0     0.000   19.275207   29.952159    1.455089
 601 Q     0.6645    0     0.000   20.843679   11.659610    7.332137
 602 Q     0.6645    0     0.000   18.708289   12.434398    9.202966
 603 Q    -1.3290    0     0.000   20.201172   12.434398    8.636048
 604 Q     0.6645    0     0.000   21.958618   27.363234    6.840809
 605 Q     0.6645    0     0.000   22.771200   26.758522    9.486425
 606 Q    -1.3290    0     0.000   21.788542   27.363234    8.409281
 607 Q     0.6645    0     0.000    8.258103   32.276522   24.963282
 608 Q     0.6645    0     0.000    8.711637   32.125344   27.590002
 609 Q    -1.3290    0     0.000    8.730535   32.900132   26.267193
 610 Q     0.6645    0     0.000   29.574214   31.747399   30.859228
 611 Q     0.6645    0     0.000   32.163139   30.689152   29.952159
 612 Q    -1.3290    0     0.000   30.689152   31.350557   29.763187
 613 Q     0.6645    0     0.000   13.776104   24.509748   11.224973
 614 Q     0.6645    0     0.000   15.854802   25.643584   12.491090
 615 Q    -1.3290    0     0.000   14.380816   25.586892   12.113145
 616 Q     0.6645    0     0.000    5.310130    8.069131   13.246980
 617 Q     0.6645    0     0.000    6.217199    9.826576   15.344576
 618 Q    -1.3290    0     0.000    5.706973    8.390384   14.702069
 619 Q     0.6645    0     0.000   41.347208   26.607344   15.741419
 620 Q     0.6645    0     0.000   38.663797   26.626241   16.724076
 621 Q    -1.3290    0     0.000   40.062194   25.983734   16.346131
 622 Q     0.6645    0     0.000   16.535104   21.316111   31.898577
 623 Q     0.6645    0     0.000   18.330343   19.936611   33.315872
 624 Q    -1.3290    0     0.000   17.933501   21.089344   32.371009

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.159568885405     0.00000000     0.00000000
 H      1   2   0     1.116198907005   109.16928898     0.00000000
 C      1   2   3     1.543243337909   108.99989090   244.88541881
 H      4   1   2     1.106842355532   106.37639642   238.12747255
 H      4   1   2     1.100772456051   102.44200547   352.12868378
 C      4   1   2     1.555538491970   115.64092298   113.63386730
 H      7   4   1     1.082312339392   111.11886434   302.58224339
 H      7   4   1     1.066348911004   107.00467314   185.51911099
 C      7   4   1     1.471903529447   118.71081410    57.04565272
 H     10   7   4     1.076800817236   110.92667186   308.68723542
 H     10   7   4     1.086508168400   107.69547307   193.71525235
 O     10   7   4     1.409219642213   111.81772333    66.79521311
 H     13  10   7     1.018528350121   109.27474011    62.21502731
 O      1   2   3     1.469965986001   110.02924538   118.48898395
 H     15   1   2     0.984784240329   110.14714641   186.11061953
 O     11  10   7     3.267139421574   128.33697346   193.46896838
 H     17  11  10     0.940691235210    57.12610199    31.81145390
 H     17  11  10     0.995891560362   158.49927623    76.78221844
 O      8   7   4     2.814267222564   131.97935575   263.42126236
 H     20   8   7     0.960468635615   131.63110924    94.26833937
 H     20   8   7     0.965919251283    75.63323469   355.46780714
 O     16  15   1     1.913478507849   138.30741781    94.14565357
 H     23  16  15     0.990353472251   107.44156545   314.10088016
 H     23  16  15     1.001648640991   114.16814505   195.95210657
 O     25  23  16     1.933158038030   148.67567767   331.84472507
 H     26  25  23     0.979489663039   110.78064523   188.24260687
 H     26  25  23     0.991665266105    91.15971574    78.64251586
 O     15   1   2     3.044306160688   157.14185270    50.55023928
 H     29  15   1     0.983615778645    17.45134194    23.39612036
 H     29  15   1     1.001448950272    83.98257156   182.36391393
 O     18  17  11     2.207509909378   151.11846307    90.36879186
 H     32  18  17     0.973396116697   126.14772455   281.21234356
 H     32  18  17     0.953205119583    90.62083608    37.34061812
 O     14  13  10     1.630981299709   165.66797357   166.04668575
 H     35  14  13     0.951735257306   101.77241671   105.90605472
 H     35  14  13     0.957131129992   103.74083158     7.96036265
 O     21  20   8     2.324758051927   145.39340466   161.49072121
 H     38  21  20     0.960676844730   118.10784526   320.79912116
 H     38  21  20     0.997296345125   107.16401767   214.33029637
 O     29  15   1     2.816274134384   142.23410208    30.15199268
 H     41  29  15     0.959322677726   120.71130189   359.42308196
 H     41  29  15     0.962756459340    22.00865328    31.83406453
 O     33  32  18     2.007311634998   167.35265115   138.03384215
 H     44  33  32     0.962964173788    75.78690163    55.06111200
 H     44  33  32     0.962081077664   145.95575049   140.71708529
 O      5   4   1     2.469757073074   148.56005358    42.00124109
 H     47   5   4     0.980051019080   106.25190463   244.12187494
 H     47   5   4     0.934558719396   142.24526829    96.95894684
 O     19  17  11     1.793906352071   138.28090568   114.29339390
 H     50  19  17     0.987623410010   136.34290685    83.97273519
 H     50  19  17     0.957548954362   115.07532804   234.75095287
 O     12  10   7     2.714571789436   119.24684618   213.61066017
 H     53  12  10     0.953886785735    60.11228269   221.14324172
 H     53  12  10     0.987977732543   120.21563457   125.74980738
 O     31  29  15     2.050902240479   152.82753279    48.75241194
 H     56  31  29     0.933862944976   117.91326972    11.37147619
 H     56  31  29     0.993076029315   102.23150038   267.22954375
 O      6   4   1     2.587141279482   113.53556548   264.36304762
 H     59   6   4     0.991009586230    79.89363419    19.42545262
 H     59   6   4     0.917986928012   108.27408086   273.70363113
 O     58  56  31     2.645203205805   103.32880456   249.15485047
 H     62  58  56     0.962548700067    52.01308938    21.79876765
 H     62  58  56     0.990858213873    55.73211302   231.68070188
 O      2   1   3     2.812223319724   123.27382956    68.20188700
 H     65   2   1     0.978774744259    60.53376840   132.32790799
 H     65   2   1     0.955300999685   100.62627806    23.27543370
 O     35  14  13     2.835983074703    88.85287692   206.66965161
 H     68  35  14     0.944986772394    28.17572791    79.65175639
 H     68  35  14     0.924175308045   133.86456186    62.55418798
 O     20   8   7     2.830512321118   139.15175580   257.91702363
 H     71  20   8     0.947048045244    25.85507330    76.85371495
 H     71  20   8     0.985951317257   119.66691640    24.49782211
 O     29  15   1     3.143039929750    99.68195986   267.80999491
 H     74  29  15     0.983107318659    39.50518734   196.77181758
 H     74  29  15     0.945780101292   136.22166335   233.29176242
 O      3   1   2     3.012606844578   106.16532207    36.77578726
 H     77   3   1     0.997747463039   113.49234573   146.97557918
 H     77   3   1     0.927631392311    62.91751689    49.20913433
 O     66  65   2     1.807456776800   177.21263175   343.07831481
 H     80  66  65     0.971442226795   115.88716002   109.61075269
 H     80  66  65     0.942443632267   120.92824389   322.04324682
 O     27  26  25     1.999724981091   151.89809546    79.68808206
 H     83  27  26     0.998649087518   115.88075513    16.61610446
 H     83  27  26     0.966953980291   116.85526086   134.00027178
 O     77   3   1     2.662893163460    90.45924248   284.94556459
 H     86  77   3     0.952942810456    27.49341224    95.13917739
 H     86  77   3     0.938243038876   109.65585411   357.49292366
 O     22  20   8     2.064679151830   148.87971190   210.04194148
 H     89  22  20     0.994082491547    93.18681775   241.10845977
 H     89  22  20     0.953834367173   132.55204538   127.08311592
 O     53  12  10     2.612393538501   120.69595667   337.02364896
 H     92  53  12     0.980714025596     9.79025394   352.10949958
 H     92  53  12     0.982954729375   106.97034848   337.29541490
 O     44  33  32     2.812721102420    76.88932063   265.28657649
 H     95  44  33     0.955458005357     8.81412139   219.98809073
 H     95  44  33     0.959062041789   117.58860761   188.01372442
 O     24  23  16     1.820027472320   161.64829428    13.59706806
 H     98  24  23     0.999699954986   130.12178325   326.49587873
 H     98  24  23     0.971442226795    88.94349898   216.56859201
 O     36  35  14     2.309242299976   128.13599874   304.90370451
 H    101  36  35     0.960728889958   103.27404305    62.38587207
 H    101  36  35     0.957548954362   106.34282806   307.37654171
 O     48  47   5     2.098809186182   171.68163936   264.92483316
 H    104  48  47     0.947734139936    94.78425517   327.99370774
 H    104  48  47     0.938669270830   100.30425529    80.27283297
 O     79  77   3     2.144224801647   157.42913840   223.28555893
 H    107  79  77     0.945409963984   143.67829068   269.18802238
 H    107  79  77     1.006479011207    95.00553497   143.36783441
 Q     86  77   3     2.023660050503   134.25524576   120.03485282
 Q    110  86  77     1.532644772933   132.96330012   320.96028889
 Q    111 110  86     0.841961994392    24.56844422   199.49750632
 Q     34  32  18     4.590196074243   141.26035044   225.07453325
 Q    113  34  32     1.519374871452    42.85196472    67.18197811
 Q    113  34  32     0.815107354893    55.31044513    35.04874940
 Q     61  59   6     2.563396184752   161.36532213   347.60034712
 Q    116  61  59     1.526597523907    66.77296068   300.29758051
 Q    116  61  59     0.831023465373    47.06696267   281.64324720
 Q     73  71  20     3.271238297648   101.55588213   224.46207332
 Q    119  73  71     1.522202351857   156.46285003   188.00983712
 Q    119  73  71     0.826740588093   131.17739670   192.16459505
 Q    113  34  32     3.300545409474    94.11517760   237.89328323
 Q    122 113  34     1.407160260951    75.73005984    25.51770505
 Q    122 113  34     0.799812478022    56.70830917    49.39142741
 Q     45  44  33     2.761557531539   162.30747471   242.44503254
 Q    125  45  44     1.483576759052    44.46556467   345.88752314
 Q    125  45  44     0.818840643837    25.45252339    19.80782197
 Q    103 101  36     5.077647092896   141.29006286   269.09022738
 Q    128 103 101     1.539285548558   101.54526575   235.24758257
 Q    128 103 101     0.837018518314    91.80002178   213.31491397
 Q     40  38  21     4.253763039945   114.38669232   257.32967936
 Q    131  40  38     1.587104281388    16.24561655    49.09824472
 Q    132 131  40     0.856095789033    22.33273206   297.13868015
 Q     85  83  27     4.959485860450   154.38553718   278.06830351
 Q    134  85  83     1.553640885147    58.94014343   145.62950184
 Q    134  85  83     0.834805366538    74.92497051   128.18522713
 Q     37  35  14     3.601818984902   134.99085379   225.94122728
 Q    137  37  35     1.624346022250    81.06083006   116.88672530
 Q    137  37  35     0.863191751582    79.83870436    94.00293584
 Q    135 134  85     2.373478459982   127.95127195    69.92660699
 Q    140 135 134     1.562721984231    81.07864540   206.47688046
 Q    140 135 134     0.838868285251    58.17249722   203.34473968
 Q     78  77   3     5.807744829105    86.76996132   203.92331164
 Q    143  78  77     1.578131806916    91.82882205   257.41612697
 Q    144 143  78     0.848704895709    23.23913038    50.69425838
 Q     52  50  19     2.324177273790   150.59485492   178.52738982
 Q    146  52  50     1.550516043129    86.44263868   180.00637010
 Q    147 146  52     0.849176071260    24.45910909    31.83997746
 Q     87  86  77     2.720036764457   132.07401933   115.07599652
 Q    149  87  86     1.445856147755   129.52347453    63.60091543
 Q    149  87  86     0.810308583195   102.74647108    70.64665759
 Q    117 116  61     3.782380202994   116.31362198   281.79960049
 Q    152 117 116     1.463728116830    68.01074886   248.33436736
 Q    153 152 117     0.818290901819    26.66169091   248.11972891
 Q    137  37  35     4.603802775967    87.68778591   320.52138463
 Q    155 137  37     1.598405455446   146.63210297    67.04980710
 Q    156 155 137     0.849764673307    22.83672908    58.84450959
 Q     70  68  35     4.033236913448    98.70758400   148.40888770
 Q    158  70  68     1.532220610748    65.80554923   296.03710279
 Q    159 158  70     0.826861536172    23.35837944    99.33072512
 Q    116  61  59     4.910173113038   126.24238915   184.08523914
 Q    161 116  61     1.614125150043    65.08306826    92.82547141
 Q    161 116  61     0.857088093489    68.23494234    68.42780286
 Q    105 104  48     2.350191481561   177.09783783   149.86235204
 Q    164 105 104     1.503495926167    66.83342742   214.05740024
 Q    165 164 105     0.822313808713    24.09754752    51.60680735
 Q    137  37  35     3.465270552208   102.28218753    12.00639152
 Q    167 137  37     1.623607095328    29.71494983   119.44868805
 Q    167 137  37     0.869137503506    51.19275534   132.62387625
 Q     64  62  58     3.256531897587   115.06294024   108.38102772
 Q    170  64  62     1.516608057476    69.90117179   189.70526501
 Q    170  64  62     0.822982381342    48.52759758   208.31082802
 Q    161 116  61     2.453752228731    95.11084061   213.46164937
 Q    173 161 116     1.519802618763    99.03455999   348.54879388
 Q    173 161 116     0.829819257429    93.02634782   324.98246329
 Q    152 117 116     3.364966567442   119.95846812   122.27973182
 Q    176 152 117     1.504991694329   106.66970969   157.38648502
 Q    176 152 117     0.827103379270    81.74719403   164.87586483
 Q    107  79  77     1.975272133150    71.51884100   304.75564763
 Q    179 107  79     1.608539710421   112.55072892   250.98944872
 Q    180 179 107     0.864985549012    22.18066151   223.84332809
 Q    180 179 107     2.842287810902   137.65451657   248.99625286
 Q    182 180 179     1.498966310495    91.35435534   244.16089613
 Q    183 182 180     0.822556988907    25.29134506   251.63180189
 Q    152 117 116     2.291855143765    78.79698825     5.11878031
 Q    185 152 117     1.550999677627    72.62348284   186.49501209
 Q    186 185 152     0.829517932296    22.73700798   298.55015464
 Q     63  62  58     3.070407139127   111.10123702   153.64025231
 Q    188  63  62     1.469591780053   157.65075979   113.26258537
 Q    189 188  63     0.821522975942    27.28246836   290.43281829
 Q     75  74  29     3.757193101239   117.51448151   136.50577488
 Q    191  75  74     1.539642815721   149.03297760   127.32402919
 Q    191  75  74     0.850999412456   123.70339380   122.51862485
 Q    193 191  75     3.615245496505   106.37973840   283.23064811
 Q    194 193 191     1.558524943657    15.94757519    67.82253352
 Q    195 194 193     0.842911620515    24.38563970   158.10052376
 Q    173 161 116     2.907817050641    66.18350731   120.19169789
 Q    197 173 161     1.605833117108    77.86746277   287.49915085
 Q    197 173 161     0.863828686720    54.62995816   292.14542360
 Q    101  36  35     1.716275036234    95.92038900   191.39005435
 Q    200 101  36     1.621110730333   146.37718268   167.69580134
 Q    201 200 101     0.857263086806    23.93615435   199.80413046
 Q    130 128 103     2.988829202213    88.85020786   277.54884032
 Q    203 130 128     1.536684743205   161.86740243   305.95222246
 Q    203 130 128     0.847466813510   135.15201034   317.78212965
 Q    193 191  75     4.506140255252   133.95178489    19.37473942
 Q    206 193 191     1.488757871516    58.15487063    51.73366533
 Q    206 193 191     0.818962758616    39.48225919    78.01247744
 Q    110  86  77     4.824655428111    98.11728570   126.47401724
 Q    209 110  86     1.516377261766   134.78452458   262.90896098
 Q    210 209 110     0.831685036537    26.30023771    65.00650659
 Q     68  35  14     2.283549868078    91.14668067   162.03841531
 Q    212  68  35     1.539935063566   149.45396754   310.39375649
 Q    213 212  68     0.839583229942    25.79240616   239.53396326
 Q    123 122 113     3.632753776407   142.52179460   225.65315229
 Q    215 123 122     1.416650980305    67.88052715   144.93097022
 Q    215 123 122     0.791770168673    96.64422999   136.23602965
 Q     38  21  20     3.198765386833   113.73343840    56.31261838
 Q    218  38  21     1.624192106864    63.32217078   326.59369791
 Q    218  38  21     0.870402205880    87.08890391   327.63878539
 Q    144 143  78     3.983277544937   126.24374500   334.93473060
 Q    221 144 143     1.553415591527    75.68520912   119.78522575
 Q    221 144 143     0.838689453850    92.17007751   102.88503171
 Q    131  40  38     2.406782084028   123.28841627    83.46921762
 Q    224 131  40     1.599156027409    65.04075566   203.38814774
 Q    225 224 131     0.843504593941    21.63127969   304.13563762
 Q    209 110  86     3.843514017146   102.06527642    63.80977650
 Q    227 209 110     1.565566989943    98.86978148   203.25008241
 Q    228 227 209     0.834565755348    22.45549522   179.01258399
 Q    167 137  37     3.756700680118   123.04460617    85.00390927
 Q    230 167 137     1.456639969244   119.82267194   282.71789308
 Q    231 230 167     0.819878039711    27.89510249    20.23358620
 Q    227 209 110     3.364238398211    67.30747869   304.40824784
 Q    233 227 209     1.467003749143   125.50181771    15.41400278
 Q    234 233 227     0.819084855189    26.83504880    18.69151074
 Q    220 218  38     3.466785254382   115.43971894   178.20131835
 Q    236 220 218     1.507481343168    14.97619994   316.60991156
 Q    236 220 218     0.814186710773    40.84043639   322.02537910
 Q     70  68  35     2.430164603479   170.79880607    26.32554227
 Q    239  70  68     1.526728528587    75.82930617   190.65916776
 Q    239  70  68     0.824984848346    50.56814304   188.48055226
 Q    142 140 135     1.883215335537   120.05509440    65.64141594
 Q    242 142 140     1.560256389187   162.31257198   327.20324344
 Q    242 142 140     0.853522114535   170.66955235   103.43934055
 Q    145 144 143     1.977397279254   105.75572447   238.78140306
 Q    245 145 144     1.621604144050   141.00108598    17.80419859
 Q    246 245 145     0.852877482409    21.43151994   164.52581726
 Q    134  85  83     2.290021833957    72.55772879   344.93615666
 Q    248 134  85     1.466185527142    86.23114309   191.69265357
 Q    248 134  85     0.818046453449    66.73305962   212.63409924
 Q    213 212  68     2.417870964299    93.75432296    22.60064525
 Q    251 213 212     1.442497833621   103.14540129   106.64050154
 Q    251 213 212     0.810308583195    75.98729896   106.72109531
 Q    132 131  40     2.526281852842   125.33144613   168.60306897
 Q    254 132 131     1.615951731952    94.99436168   309.14801627
 Q    254 132 131     0.856387762640   109.46956463   291.88518182
 Q    215 123 122     2.617880822345    54.43005665   327.71172652
 Q    257 215 123     1.526204442400    60.65541192   210.01338160
 Q    257 215 123     0.823225364041    36.63818243   201.36332978
 Q     38  21  20     2.054409890942    83.44637826   104.14441967
 Q    260  38  21     1.561569723067   155.47199323    14.10808238
 Q    260  38  21     0.844630096551   146.42395697    59.73191379
 Q    185 152 117     3.042860496309   155.44095200    58.97129492
 Q    263 185 152     1.527252434930   168.70451663   108.32258561
 Q    264 263 185     0.837197706638    24.27073284   102.68260777
 Q    235 234 233     2.095972328062   126.04962220   190.64841391
 Q    266 235 234     1.451791996121   146.64545869   248.08729126
 Q    267 266 235     0.800687204843    27.81738965   197.48354973
 Q    123 122 113     2.269625519772   123.13640328   334.64174412
 Q    269 123 122     1.604680653588    87.11355785   160.66898135
 Q    270 269 123     0.863597128295    22.24036882    53.72656560
 Q     81  80  66     2.323295073812    90.16755054   141.55237405
 Q    272  81  80     1.418238343862   100.18601134   178.40021906
 Q    273 272  81     0.797182538695    28.60455455   123.57566544
 Q    257 215 123     2.118253997990    97.06864213    84.91218973
 Q    275 257 215     1.577022510936   112.30025410    10.05901191
 Q    276 275 257     0.848645980371    23.28785855   171.23193149
 Q     51  50  19     2.118702433094   156.93434764    24.76177924
 Q    278  51  50     1.455094498649   159.97882427   333.55601803
 Q    278  51  50     0.795550124128   132.91957811   354.45031950
 Q    202 201 200     2.389037463080    97.88895524   121.45763305
 Q    281 202 201     1.506286825276   158.97958140   220.63707525
 Q    281 202 201     0.820426718239   150.26202773   160.07300575
 Q    155 137  37     2.998482949760   105.19410503   269.01568378
 Q    284 155 137     1.475804865150   118.86437124   299.92295184
 Q    284 155 137     0.822374610503    92.39627488   303.97254929
 Q    272  81  80     2.086767835673   108.20180258   292.82908242
 Q    287 272  81     1.628895331198   113.69316521   120.12009399
 Q    287 272  81     0.878066056741   125.37205923    97.48397294
 Q     39  38  21     2.619427418349   138.89014868    88.77450716
 Q    290  39  38     1.452652745841   112.77317105     9.63489834
 Q    291 290  39     0.798811617342    26.99133141   191.37747094
 Q    205 203 130     2.305905462069   129.90355494    44.18909452
 Q    293 205 203     1.589308025526   145.92034574   128.74701193
 Q    294 293 205     0.874528444363    24.81134350   118.86093994
 Q    147 146  52     2.705198698802   123.08207258   197.79716274
 Q    296 147 146     1.560704968916    55.50126448   152.96456172
 Q    297 296 147     0.845340168216    24.01759245    36.97985357
 Q     51  50  19     2.211470099278   118.95284504   193.83657742
 Q    299  51  50     1.609813653812   110.55572414   128.80808494
 Q    299  51  50     0.870919054792    88.36956706   132.75648956
 Q    198 197 173     2.083554654911   127.79805841   189.73593934
 Q    302 198 197     1.502198389029    71.38290006   248.00353224
 Q    302 198 197     0.819390017025    62.58008716   221.39220644
 Q    175 173 161     2.202770982195   118.18305789   311.47089549
 Q    305 175 173     1.476414575924   129.93848694   136.00258467
 Q    306 305 175     0.825711814134    28.73156734   201.04147243
 Q     37  35  14     2.472913261722   154.92895681   350.96677546
 Q    308  37  35     1.418767070382   115.13068715   118.90882318
 Q    308  37  35     0.782623792125    87.00263712   123.05158343
 Q    143  78  77     2.506491571899   111.51403842   108.58079685
 Q    311 143  78     1.591885674287    65.02482782   187.82411935
 Q    312 311 143     0.863539228987    24.92703638    17.88945663
 Q    227 209 110     2.061091943607   151.18412597    47.03052588
 Q    314 227 209     1.512249979335   128.17173395    19.22378403
 Q    315 314 227     0.824681756801    24.62548770   240.68272992
 Q    276 275 257     2.465826433470   163.24626415   355.36637557
 Q    317 276 275     1.478276022940    69.32648990   322.79833230
 Q    317 276 275     0.825166649835    46.18501628   307.18869054
 Q    226 225 224     2.021608270660   140.10536780   192.49166738
 Q    320 226 225     1.607513608029   118.48289276   227.74845511
 Q    320 226 225     0.870919054792   141.42141096   227.97781615
 Q     76  74  29     2.318210516756   136.30688337   169.84813202
 Q    323  76  74     1.531698403734    64.56360087   287.27813176
 Q    324 323  76     0.830120473184    26.64142602   265.67923414
 Q     84  83  27     3.123347563112   169.27082566   154.21126233
 Q    326  84  83     1.542108945568   165.99654226    50.06331015
 Q    326  84  83     0.819390017025   163.60677962   295.92130386
 Q    169 167 137     2.147230774742   141.21319438   169.79630933
 Q    329 169 167     1.457703673591   122.84659621   149.45834054
 Q    330 329 169     0.775112895003    24.39603852   166.14048572
 Q     73  71  20     2.216325788326   139.23703061   198.15794058
 Q    332  73  71     1.582750770020    79.80156046   190.13084068
 Q    333 332  73     0.865967666833    24.32836168   329.79770915
 Q    282 281 202     2.433146111519   114.82413697   359.20636488
 Q    335 282 281     1.430000000000   129.66516393    21.77512948
 Q    336 335 282     0.809814793641    28.64494408   214.04758362
 Q    191  75  74     2.176005514699    92.51179997   301.79595373
 Q    338 191  75     1.494790955284    94.84990938   328.62429259
 Q    339 338 191     0.834625664595    26.73697746    32.14195046
 Q    284 155 137     2.560351538363    87.35337662   109.47137212
 Q    341 284 155     1.436314728742    57.79515476   179.31431277
 Q    342 341 284     0.799624912068    26.79407447   309.03977117
 Q    273 272  81     4.103705642465   111.56721304   273.59222076
 Q    344 273 272     1.509337603056    62.81256775   265.74701379
 Q    345 344 273     0.828311535595    26.37116742   287.08896347
 Q    264 263 265     2.427447218788   139.42933184   205.06600010
 Q    347 264 263     1.578543632593    75.26224144   132.12259957
 Q    348 347 264     0.861684396981    24.03212518   305.27820945
 Q    190 189 188     3.777009398982    83.89121218   276.11004751
 Q    350 190 189     1.472039401647    34.45202390    15.62081417
 Q    350 190 189     0.814923309275    41.97160830    58.27901127
 Q    231 230 167     2.873151579712   136.11949767   235.97112999
 Q    353 231 230     1.512911101156    49.99284018   124.65229086
 Q    353 231 230     0.831203946093    36.36065169    93.66311779
 Q    341 284 155     2.423613005412   134.59648270    18.23909581
 Q    356 341 284     1.453581783045    64.89138819   291.40807692
 Q    357 356 341     0.795550124128    26.94072482    45.49570211
 Q    282 281 202     2.509661331734   156.52530850    76.81045518
 Q    359 282 281     1.559038165024    66.64632481   179.32248596
 Q    359 282 281     0.848115558164    50.76051170   203.43654752
 Q    346 345 344     2.049487740876   109.76247032   127.02681853
 Q    362 346 345     1.546447541949   165.97910694    99.99480384
 Q    362 346 345     0.831264097625   166.15944706   292.99358213
 Q    211 210 209     1.949435815820   105.56682816   227.31646941
 Q    365 211 210     1.619536970865   146.78944949    86.65816027
 Q    365 211 210     0.849764673307   160.41275976    48.31476173
 Q    112 111 110     2.336257691266   134.66699475   225.27019386
 Q    368 112 111     1.615270875117   136.05981716   220.03591301
 Q    369 368 112     0.869597608092    22.23353619   146.63762549
 Q    206 193 191     2.724187952400    98.35823368   323.82275365
 Q    371 206 193     1.624161322037    49.61054066   350.73210456
 Q    371 206 193     0.864580823290    55.06926878   325.85664416
 Q    164 105 104     2.716210595664    78.31664494   121.99309431
 Q    374 164 105     1.480135128966   130.21172904     5.03335204
 Q    375 374 164     0.829517932296    27.24327571    99.41125566
 Q     40  38  21     2.133213538303   141.48457320   189.67734439
 Q    377  40  38     1.533916555749    67.43755274   158.43930246
 Q    378 377  40     0.824014562978    24.40838692    53.62026069
 Q    183 182 180     2.269052665762   148.65741912    35.41763334
 Q    380 183 182     1.456365338780    87.04423460    96.70692654
 Q    381 380 183     0.805605362445    28.33346944    42.03898208
 Q    363 362 364     3.317318193963   129.89600855   191.87978191
 Q    383 363 362     1.441561653208    64.95650814   137.71527499
 Q    383 363 362     0.803803458564    65.95887414   168.44933785
 Q    333 332  73     2.191186892987   122.56838513   173.02813298
 Q    386 333 332     1.467957765060   101.17152246   288.06315736
 Q    386 333 332     0.812526922631    72.08028996   286.20554249
 Q     78  77   3     2.356374333590   119.13049388   103.28116197
 Q    389  78  77     1.579936707593    89.15351913   193.43886096
 Q    389  78  77     0.862554346114    65.46481514   192.06604028
 Q    374 164 105     2.395057410585    69.38399381   209.75854950
 Q    392 374 164     1.554380905698    68.81596760    70.86827340
 Q    392 374 164     0.830481787880    52.81008227    49.47924416
 Q     89  22  20     1.768191166136   118.09029669   334.41161569
 Q    395  89  22     1.526761278000   151.94081512     7.69780686
 Q    395  89  22     0.833186653758   174.35944389   313.34554342
 Q    384 383 363     2.385309204275   141.91805934   278.80542250
 Q    398 384 383     1.480067566025    57.72471827   162.97472757
 Q    398 384 383     0.801249024960    40.70765684   136.42092738
 Q    370 369 368     2.159513834177    92.05684463   247.01873542
 Q    401 370 369     1.473940297298   146.61909737    88.61667673
 Q    401 370 369     0.815414005276   152.03602675    33.93805448
 Q    157 156 155     2.056039882882   105.81314056   212.26137210
 Q    404 157 156     1.446271067262   133.36507797   261.00253179
 Q    405 404 157     0.807155499269    26.98165932   181.55933616
 Q    196 195 194     2.610038313895   106.33865223   142.79382063
 Q    407 196 195     1.510033112220   123.26812313   232.93816502
 Q    407 196 195     0.821766390162   132.66202046   264.57068760
 Q    280 278  51     2.433331050227   119.80134754   348.70798975
 Q    410 280 278     1.486640507991   146.08694212   243.10745578
 Q    410 280 278     0.822982381342   146.66466989   196.24837271
 Q    130 128 103     2.176120401081   119.68353460   323.39469417
 Q    413 130 128     1.543178537953   163.34136014   161.40644779
 Q    414 413 130     0.833906469576    25.30350101   156.25184753
 Q    317 276 275     2.525589040204    79.75722375   119.71759300
 Q    416 317 276     1.498332406377    87.61613416    86.09282066
 Q    416 317 276     0.834326075345    76.24281527   110.59466282
 Q    111 110  86     2.270154179786   102.06405845   139.28828351
 Q    419 111 110     1.525942331807   121.61646219   139.17814713
 Q    420 419 111     0.836361166004    25.18686837    86.35940943
 Q    380 183 182     2.336257691266    92.06807645   340.67708220
 Q    422 380 183     1.578511957509    59.64244276   253.63133605
 Q    422 380 183     0.854692927314    40.51615248   234.70976313
 Q    133 132 131     1.888650311731   112.52502306   237.64387196
 Q    425 133 132     1.518881167175   142.63665201    52.50191657
 Q    426 425 133     0.833846508657    24.67163170   162.33812364
 Q     92  53  12     1.718167628609    95.84498308   167.46420571
 Q    428  92  53     1.503529181626   153.19850050     3.91807599
 Q    428  92  53     0.823468275042   177.06451201    63.56627871
 Q    239  70  68     2.186275371494   101.31359696    18.70014373
 Q    431 239  70     1.637589692200    90.69616569   218.43668017
 Q    431 239  70     0.867755725997    82.93928624   197.40681207
 Q    338 191  75     2.636702486061   105.93390178   173.90392431
 Q    434 338 191     1.503529181626    64.77191674   100.05995536
 Q    434 338 191     0.828130424511    40.42203749   111.47960172
 Q    177 176 152     3.392668566188    96.75747295    78.51935197
 Q    437 177 176     1.560704968916    34.62609380   338.06864162
 Q    438 437 177     0.834326075345    22.22446694   200.15231632
 Q    151 149  87     2.172786229706    95.04740882   288.66572393
 Q    440 151 149     1.508741197157   115.87840734   237.52837412
 Q    440 151 149     0.822800097229   142.86836698   239.92038313
 Q    124 122 113     3.206134744517   109.54307143    89.04057935
 Q    443 124 122     1.617838063590    27.48639110   237.69359169
 Q    443 124 122     0.849058301885    50.59619840   240.77932105
 Q    243 242 142     2.427055829601   149.41536486    47.17680756
 Q    446 243 242     1.412303083619    90.24070146   324.32415611
 Q    446 243 242     0.779358710736    62.25451091   327.58452422
 Q    256 254 132     1.790363091666    86.98293045   165.53579507
 Q    449 256 254     1.561633759881   120.68039752   306.29456121
 Q    449 256 254     0.841011296000   143.82238106   321.76946378
 Q    294 293 205     2.351616465328   161.89021788   283.08536186
 Q    452 294 293     1.574928569809    74.44463049    78.84493685
 Q    452 294 293     0.844866853415    53.32745002    70.74816032
 Q    207 206 193     2.155249405521   131.34967841   340.25198706
 Q    455 207 206     1.592136928785    82.65481823   241.40659148
 Q    456 455 207     0.852173691216    23.28153527   281.18746592
 Q    154 153 152     2.122498527679   102.81386593   257.00086420
 Q    458 154 153     1.512382226820   110.11030947   174.02931768
 Q    458 154 153     0.822982381342   133.52246709   162.67344590
 Q    236 220 218     3.352163480500   123.12191391   269.95988753
 Q    461 236 220     1.577022510936    29.99108911   351.85368917
 Q    461 236 220     0.856679636737    52.88125112   345.78823421
 Q     71  20   8     1.836355085489   107.75658009   288.81346479
 Q    464  71  20     1.535480380858   154.32553248   331.65535229
 Q    465 464  71     0.827103379270    24.74382998   149.82684356
 Q    406 405 404     3.516390194503    93.63607151   222.54934188
 Q    467 406 405     1.631962009362    21.30322790   155.48120299
 Q    468 467 406     0.879659024850    21.99333245   179.99499468
 Q    408 407 196     3.050311459507   122.76232129   158.08446208
 Q    470 408 407     1.482194319244   101.95594254   173.21296439
 Q    470 408 407     0.826861536172   105.89112147   146.35638363
 Q    446 243 242     2.302303194629   109.25813015   112.20317440
 Q    473 446 243     1.541363033163    81.44823081   135.45421618
 Q    474 473 446     0.844570896965    24.17735384   327.13530223
 Q    156 155 137     2.042180207523   124.54087418   252.01970431
 Q    476 156 155     1.579208662590    95.77483135   181.13717279
 Q    477 476 156     0.868446889568    24.89737454    33.43315797
 Q    104  48  47     1.748656627243   114.68432047   207.82890296
 Q    479 104  48     1.594020075156   148.02157432    43.21695637
 Q    480 479 104     0.848174510346    23.36912749   168.75974453
 Q    397 395 396     2.126287845048   106.69708400   199.08864471
 Q    482 397 395     1.475432140086   157.23003931   231.09132090
 Q    482 397 395     0.819328993750   171.08856832   335.63318877
 Q    477 476 156     2.404433405191   149.08061208   254.87613609
 Q    485 477 476     1.526237203059    58.62135616   337.77138982
 Q    485 477 476     0.831023465373    44.37609567   311.78935668
 Q     98  24  23     2.058470305834   105.98619454   130.30209931
 Q    488  98  24     1.449517160988   129.42482178    89.16597750
 Q    488  98  24     0.809258920247   149.06017649    58.45818678
 Q    412 410 280     3.047195431868   118.43468599   308.21360296
 Q    491 412 410     1.480911881241    34.07118656   203.40537806
 Q    492 491 412     0.823225364041    25.96154895   192.65405822
 Q    431 239  70     2.053606583550   132.07338838    18.47104870
 Q    494 431 239     1.569108026874    76.44217478     6.27673973
 Q    494 431 239     0.848881617188    64.48530951   345.68120549
 Q    427 426 425     1.874326545722    93.20207576    94.00673728
 Q    497 427 426     1.580885827630   133.80838987   106.07675718
 Q    498 497 427     0.850764362206    22.07112773   152.79497491
 Q    490 488  98     2.140537315722   117.60582052   202.12800318
 Q    500 490 488     1.568215546409   153.58285972   153.90134163
 Q    501 500 490     0.859011059300    24.93958395   166.98645583
 Q    115 113  34     1.926888683863   102.10629232   242.87733499
 Q    503 115 113     1.393592479888   143.90386490   341.05655198
 Q    503 115 113     0.792338311582   160.87723564   282.67053307
 Q    418 416 317     1.947434209415   133.05269337    80.36758168
 Q    506 418 416     1.511985449665   149.62828418   187.48057442
 Q    506 418 416     0.823468275042   172.74178748   151.67809068
 Q    121 119  73     2.033642053066   102.68860517   315.06840802
 Q    509 121 119     1.510529708414   154.51600279   150.37802907
 Q    510 509 121     0.817373843477    26.19114055   129.61019763
 Q    317 276 275     2.759275267167   101.43402414    34.77943375
 Q    512 317 276     1.530522786501    97.22873201    44.18671970
 Q    512 317 276     0.824317899842   120.32456423    50.72055456
 Q    151 149  87     1.926369642618   132.96648467    32.43741699
 Q    515 151 149     1.599843742370   134.04237521   177.33305301
 Q    516 515 151     0.860232526704    24.85131616   152.67228593
 Q    364 362 363     2.113243951843    81.02320656   130.37019632
 Q    518 364 362     1.520789268768   160.79807161   179.55583359
 Q    519 518 364     0.814370922860    23.14553937   147.48175407
 Q    484 482 483     2.131384526546   121.02244680   148.57979105
 Q    521 484 482     1.519407779367   139.08952213   328.33946564
 Q    521 484 482     0.820792300159   154.48445725     5.04878767
 Q    523 521 484     2.002947827578   112.47611774   103.96675995
 Q    524 523 521     1.559551217498   152.90171164    98.56580637
 Q    525 524 523     0.843504593941    23.07942150   162.58258544
 Q    186 185 152     2.363937393418    98.13141867   238.75019354
 Q    527 186 185     1.500666518584   149.94805776   297.10658737
 Q    528 527 186     0.805357063668    26.66875049   327.95633208
 Q     41  29  15     2.163376989801    84.76216802   264.24903312
 Q    530  41  29     1.567067324655   131.86691460    45.10236030
 Q    531 530  41     0.836779540859    24.22704659   150.26749554
 Q    520 519 518     2.186252501428    95.27225508   228.28694926
 Q    533 520 519     1.540422020097   130.96520857   255.13232486
 Q    534 533 520     0.850764362206    25.68931326   185.83520287
 Q    533 520 519     1.846320665540   119.08044246    68.78254325
 Q    536 533 520     1.575880706145   162.28408305   185.58291665
 Q    536 533 520     0.837018518314   170.74799057   331.49122116
 Q    522 521 484     1.872137815440   130.43430124   355.27413595
 Q    539 522 521     1.499666629621   103.84198182   170.20236129
 Q    540 539 522     0.827163828996    25.25535571     7.49877139
 Q     42  41  29     2.194584243086   110.07937595    79.27812352
 Q    542  42  41     1.546221200217    76.55821872   192.48091448
 Q    542  42  41     0.846699474430    92.41507965   212.03423381
 Q    187 186 185     2.164370578251   136.97843809   194.10797761
 Q    545 187 186     1.542757271900   148.63327470   169.96019716
 Q    545 187 186     0.842021377401   163.66714469   118.11698233
 Q    170  64  62     2.600672989824   136.17739325    74.53524840
 Q    548 170  64     1.649181615226    68.45860311   264.50663115
 Q    549 548 170     0.866083136887    19.65581634   334.51172923
 Q    547 545 187     2.018167485617    93.11694052   261.96829928
 Q    551 547 545     1.596558799418   127.83687261   346.20161665
 Q    552 551 547     0.876013698523    24.81213516   170.19663355
 Q    458 154 153     2.783900141887    80.44235560   315.66275563
 Q    554 458 154     1.548935118073    91.01785840    92.71067034
 Q    554 458 154     0.822982381342   114.58511434    84.11393768
 Q    115 113  34     2.245172599156    86.90524534   164.84687018
 Q    557 115 113     1.515288751361   156.95540614   314.40932350
 Q    557 115 113     0.826680107418   153.51151821    17.60964433
 Q     92  53  12     2.235106261456    80.32693344   247.03673173
 Q    560  92  53     1.644779620496   138.75102761   190.49602812
 Q    560  92  53     0.878692210049   159.24358407   199.75083416
 Q    547 545 187     2.091219739769   111.65555831   323.07129968
 Q    563 547 545     1.538473269186   169.63652573   330.68211316
 Q    563 547 545     0.825893455598   164.21579049   145.87946246
 Q    347 264 263     2.424087457168   145.51130825   321.00259907
 Q    566 347 264     1.466356027710    67.40186196   285.76015525
 Q    566 347 264     0.813756720402    44.02434007   269.18775213
 Q    409 407 196     2.107723890836    80.74715889   189.50703674
 Q    569 409 407     1.519045753096   132.22011816   285.73394295
 Q    570 569 409     0.830541991714    23.99525757   180.49402352
 Q    190 189 188     1.967663589133   136.51267995   135.28346562
 Q    572 190 189     1.597153718338   146.85775440   207.54748508
 Q    573 572 190     0.825469563340    24.72897956   177.74817113
 Q    140 135 134     2.531916270338   143.54110826    15.00521564
 Q    575 140 135     1.509370729808    71.96436057   270.57236126
 Q    575 140 135     0.808455317256    53.39432517   290.56397354
 Q    160 159 158     2.084346420344   103.23910336   202.52405454
 Q    578 160 159     1.587891683963   143.93182251   196.23717185
 Q    579 578 160     0.854458893101    24.32883865   203.72736480
 Q     62  58  56     1.953740003173   163.17834900   200.23343260
 Q    581  62  58     1.518255577958   153.40824752    90.82632160
 Q    582 581  62     0.833486652563    25.01963552   165.31781118
 Q    463 461 236     2.110568643755    88.13320408   207.16332595
 Q    584 463 461     1.499366532906   128.57273823   314.33318390
 Q    584 463 461     0.811110350076   152.31375871   334.66879774
 Q    163 161 116     2.031428069118   116.12258514   316.77618989
 Q    587 163 161     1.568629975488   122.49708182   107.18853007
 Q    588 587 163     0.846522297403    22.88046594   170.14302249
 Q    148 147 146     2.101142546330   109.67070912   119.00153678
 Q    590 148 147     1.401606221447   162.56013669   319.47591190
 Q    591 590 148     0.784091831357    29.91140995   186.16414031
 Q    112 111 110     2.042988007796   104.46273497   125.04154320
 Q    593 112 111     1.471801617067   131.67032013   271.09077681
 Q    594 593 112     0.807527089329    26.62366603   172.91979188
 Q    441 440 151     2.147789561386   127.08957018    10.59077741
 Q    596 441 440     1.373353559722    82.96036622   166.95278176
 Q    596 441 440     0.771297607931    67.32197317   195.26718024
 Q    223 221 144     1.893911296761    93.80471079   168.72768027
 Q    599 223 221     1.571782427692   131.79626019   310.88119676
 Q    599 223 221     0.871665073294   157.53699768   310.39755916
 Q    184 183 182     1.909214498164   105.71663216   103.17284609
 Q    602 184 183     1.557273257974   164.50462415    76.30890322
 Q    603 602 184     0.845044377533    25.30417697   187.96637778
 Q    389  78  77     2.280372776543   111.30116188    44.48474889
 Q    605 389  78     1.499099729838    73.96805509   313.18266640
 Q    605 389  78     0.834865258590    65.76413315   286.65962658
 Q    433 431 239     2.138691188554   101.60085797   285.88342738
 Q    608 433 431     1.412834031300   105.29365133   346.63091435
 Q    608 433 431     0.804673846972   131.24555276     2.01155707
 Q    484 482 483     1.872591786802    89.56680511   236.50624571
 Q    611 484 482     1.555924162676   157.57074218   214.79642510
 Q    611 484 482     0.853580693315   164.58408065   295.90006662
 Q    114 113  34     2.358580081320   133.47432791    63.90540603
 Q    614 114 113     1.420880009009    54.69477803   194.18429697
 Q    614 114 113     0.805108688315    41.73179389   228.12961807
 Q    279 278  51     2.490000000000   156.68395634   358.24411718
 Q    617 279 278     1.525581856211    81.80920965    15.76237915
 Q    617 279 278     0.816026960339   108.21378687    12.91841318
 Q    322 320 226     3.403615724491    84.35848382   208.30396645
 Q    620 322 320     1.512249979335    28.71100028   111.99820844
 Q    620 322 320     0.820792300159    52.76768729   103.90191507
 Q    252 251 213     2.028250477628    94.42238225   299.77149811
 Q    623 252 251     1.413470905254   113.45287122   183.88771085
 Q    623 252 251     0.790253124005   142.32936420   184.28553424

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.191267626832     0.00000000     0.00000000
 H      1   2   0     2.109310245222   109.16928898     0.00000000
 C      1   2   3     2.916307266646   108.99989090   244.88541881
 H      4   1   2     2.091628925380   106.37639642   238.12747255
 H      4   1   2     2.080158477700   102.44200547   352.12868378
 C      4   1   2     2.939541740596   115.64092298   113.63386730
 H      7   4   1     2.045273912814   111.11886434   302.58224339
 H      7   4   1     2.015107405003   107.00467314   185.51911099
 C      7   4   1     2.781494566208   118.71081410    57.04565272
 H     10   7   4     2.034858645359   110.92667186   308.68723542
 H     10   7   4     2.053202880544   107.69547307   193.71525235
 O     10   7   4     2.663039186326   111.81772333    66.79521311
 H     13  10   7     1.924739641363   109.27474011    62.21502731
 O      1   2   3     2.777833139721   110.02924538   118.48898395
 H     15   1   2     1.860972515223   110.14714641   186.11061953
 O     11  10   7     6.173998748112   128.33697346   193.46896838
 H     17  11  10     1.777648811126    57.12610199    31.81145390
 H     17  11  10     1.881962308167   158.49927623    76.78221844
 O      8   7   4     5.318194318318   131.97935575   263.42126236
 H     20   8   7     1.815022681533   131.63110924    94.26833937
 H     20   8   7     1.825322852408    75.63323469   355.46780714
 O     16  15   1     3.615950342979   138.30741781    94.14565357
 H     23  16  15     1.871496838333   107.44156545   314.10088016
 H     23  16  15     1.892841613888   114.16814505   195.95210657
 O     25  23  16     3.653139265465   148.67567767   331.84472507
 H     26  25  23     1.850967214150   110.78064523   188.24260687
 H     26  25  23     1.873975769461    91.15971574    78.64251586
 O     15   1   2     5.752904911509   157.14185270    50.55023928
 H     29  15   1     1.858764442643    17.45134194    23.39612036
 H     29  15   1     1.892464253116    83.98257156   182.36391393
 O     18  17  11     4.171589166641   151.11846307    90.36879186
 H     32  18  17     1.839452080379   126.14772455   281.21234356
 H     32  18  17     1.801296625464    90.62083608    37.34061812
 O     14  13  10     3.082107985997   165.66797357   166.04668575
 H     35  14  13     1.798518988306   101.77241671   105.90605472
 H     35  14  13     1.808715709936   103.74083158     7.96036265
 O     21  20   8     4.393156045771   145.39340466   161.49072121
 H     38  21  20     1.815416139739   118.10784526   320.79912116
 H     38  21  20     1.884616966647   107.16401767   214.33029637
 O     29  15   1     5.321986832032   142.23410208    30.15199268
 H     41  29  15     1.812857134963   120.71130189   359.42308196
 H     41  29  15     1.819346041815    22.00865328    31.83406453
 O     33  32  18     3.793269255581   167.35265115   138.03384215
 H     44  33  32     1.819738565238    75.78690163    55.06111200
 H     44  33  32     1.818069755414   145.95575049   140.71708529
 O      5   4   1     4.667164485425   148.56005358    42.00124109
 H     47   5   4     1.852028023332   106.25190463   244.12187494
 H     47   5   4     1.766060035728   142.24526829    96.95894684
 O     19  17  11     3.389991715316   138.28090568   114.29339390
 H     50  19  17     1.866337768369   136.34290685    83.97273519
 H     50  19  17     1.809505283567   115.07532804   234.75095287
 O     12  10   7     5.129797252902   119.24684618   213.61066017
 H     53  12  10     1.802584787806    60.11228269   221.14324172
 H     53  12  10     1.867007340918   120.21563457   125.74980738
 O     31  29  15     3.875643561950   152.82753279    48.75241194
 H     56  31  29     1.764745212623   117.91326972    11.37147619
 H     56  31  29     1.876641725567   102.23150038   267.22954375
 O      6   4   1     4.888988487984   113.53556548   264.36304762
 H     59   6   4     1.872736714066    79.89363419    19.42545262
 H     59   6   4     1.734743888461   108.27408086   273.70363113
 O     58  56  31     4.998709627542   103.32880456   249.15485047
 H     62  58  56     1.818953433688    52.01308938    21.79876765
 H     62  58  56     1.872450661767    55.73211302   231.68070188
 O      2   1   3     5.314331901705   123.27382956    68.20188700
 H     65   2   1     1.849616213449    60.53376840   132.32790799
 H     65   2   1     1.805257264867   100.62627806    23.27543370
 O     35  14  13     5.359231331624    88.85287692   206.66965161
 H     68  35  14     1.785766200003    28.17572791    79.65175639
 H     68  35  14     1.746438231937   133.86456186    62.55418798
 O     20   8   7     5.348893105603   139.15175580   257.91702363
 H     71  20   8     1.789661441176    25.85507330    76.85371495
 H     71  20   8     1.863177970994   119.66691640    24.49782211
 O     29  15   1     5.939484695206    99.68195986   267.80999491
 H     74  29  15     1.857803592518    39.50518734   196.77181758
 H     74  29  15     1.787265374354   136.22166335   233.29176242
 O      3   1   2     5.693001885430   106.16532207    36.77578726
 H     77   3   1     1.885469455958   113.49234573   146.97557918
 H     77   3   1     1.752969284695    62.91751689    49.20913433
 O     66  65   2     3.415598307052   177.21263175   343.07831481
 H     80  66  65     1.835759763569   115.88716002   109.61075269
 H     80  66  65     1.780960361642   120.92824389   322.04324682
 O     27  26  25     3.778932557423   151.89809546    79.68808206
 H     83  27  26     1.887173279299   115.88075513    16.61610446
 H     83  27  26     1.827278206854   116.85526086   134.00027178
 O     77   3   1     5.032138802830    90.45924248   284.94556459
 H     86  77   3     1.800800933051    27.49341224    95.13917739
 H     86  77   3     1.773022390534   109.65585411   357.49292366
 O     22  20   8     3.901678151375   148.87971190   210.04194148
 H     89  22  20     1.878543663550    93.18681775   241.10845977
 H     89  22  20     1.802485731079   132.55204538   127.08311592
 O     53  12  10     4.936708341792   120.69595667   337.02364896
 H     92  53  12     1.853280924071     9.79025394   352.10949958
 H     92  53  12     1.857515240561   106.97034848   337.29541490
 O     44  33  32     5.315272574675    76.88932063   265.28657649
 H     95  44  33     1.805553962587     8.81412139   219.98809073
 H     95  44  33     1.812364604420   117.58860761   188.01372442
 O     24  23  16     3.439353478898   161.64829428    13.59706806
 H     98  24  23     1.889159131018   130.12178325   326.49587873
 H     98  24  23     1.835759763569    88.94349898   216.56859201
 O     36  35  14     4.363835523822   128.13599874   304.90370451
 H    101  36  35     1.815514490967   103.27404305    62.38587207
 H    101  36  35     1.809505283567   106.34282806   307.37654171
 O     48  47   5     3.966174569241   171.68163936   264.92483316
 H    104  48  47     1.790957972246    94.78425517   327.99370774
 H    104  48  47     1.773827852196   100.30425529    80.27283297
 O     79  77   3     4.051997644675   157.42913840   223.28555893
 H    107  79  77     1.786565916210   143.67829068   269.18802238
 H    107  79  77     1.901969690721    95.00553497   143.36783441
 Q     86  77   3     3.824163283607   134.25524576   120.03485282
 Q    110  86  77     2.896278881430   132.96330012   320.96028889
 Q    111 110  86     1.591077584570    24.56844422   199.49750632
 Q     34  32  18     8.674213481321   141.26035044   225.07453325
 Q    113  34  32     2.871202401806    42.85196472    67.18197811
 Q    113  34  32     1.540329670492    55.31044513    35.04874940
 Q     61  59   6     4.844116761919   161.36532213   347.60034712
 Q    116  61  59     2.884851236907    66.77296068   300.29758051
 Q    116  61  59     1.570406760417    47.06696267   281.64324720
 Q     73  71  20     6.181744501350   101.55588213   224.46207332
 Q    119  73  71     2.876545565421   156.46285003   188.00983712
 Q    119  73  71     1.562313295292   131.17739670   192.16459505
 Q    113  34  32     6.237126916477    94.11517760   237.89328323
 Q    122 113  34     2.659147519735    75.73005984    25.51770505
 Q    122 113  34     1.511426541955    56.70830917    49.39142741
 Q     45  44  33     5.218587437676   162.30747471   242.44503254
 Q    125  45  44     2.803553773259    44.46556467   345.88752314
 Q    125  45  44     1.547384564176    25.45252339    19.80782197
 Q    103 101  36     9.595362410276   141.29006286   269.09022738
 Q    128 103 101     2.908828128678   101.54526575   235.24758257
 Q    128 103 101     1.581735768633    91.80002178   213.31491397
 Q     40  38  21     8.038447184092   114.38669232   257.32967936
 Q    131  40  38     2.999192437797    16.24561655    49.09824472
 Q    132 131  40     1.617786585676    22.33273206   297.13868015
 Q     85  83  27     9.372070041305   154.38553718   278.06830351
 Q    134  85  83     2.935955783391    58.94014343   145.62950184
 Q    134  85  83     1.577553517884    74.92497051   128.18522713
 Q     37  35  14     6.806451465423   134.99085379   225.94122728
 Q    137  37  35     3.069569128777    81.06083006   116.88672530
 Q    137  37  35     1.631196011551    79.83870436    94.00293584
 Q    135 134  85     4.485224274128   127.95127195    69.92660699
 Q    140 135 134     2.953116573655    81.07864540   206.47688046
 Q    140 135 134     1.585231321557    58.17249722   203.34473968
 Q     78  77   3    10.975047182706    86.76996132   203.92331164
 Q    143  78  77     2.982236918302    91.82882205   257.41612697
 Q    144 143  78     1.603819821408    23.23913038    50.69425838
 Q     52  50  19     4.392058534146   150.59485492   178.52738982
 Q    146  52  50     2.930050687765    86.44263868   180.00637010
 Q    147 146  52     1.604710214160    24.45910909    31.83997746
 Q     87  86  77     5.140124559022   132.07401933   115.07599652
 Q    149  87  86     2.732272148303   129.52347453    63.60091543
 Q    149  87  86     1.531261306205   102.74647108    70.64665759
 Q    117 116  61     7.147662718024   116.31362198   281.79960049
 Q    152 117 116     2.766045275330    68.01074886   248.33436736
 Q    153 152 117     1.546345702318    26.66169091   248.11972891
 Q    137  37  35     8.699926421164    87.68778591   320.52138463
 Q    155 137  37     3.020548561759   146.63210297    67.04980710
 Q    156 155 137     1.605822510831    22.83672908    58.84450959
 Q     70  68  35     7.621713199639    98.70758400   148.40888770
 Q    158  70  68     2.895477331063    65.80554923   296.03710279
 Q    159 158  70     1.562541854038    23.35837944    99.33072512
 Q    116  61  59     9.278882453785   126.24238915   184.08523914
 Q    161 116  61     3.050254479455    65.08306826    92.82547141
 Q    161 116  61     1.619661769338    68.23494234    68.42780286
 Q    105 104  48     4.441218262424   177.09783783   149.86235204
 Q    164 105 104     2.841195543921    66.83342742   214.05740024
 Q    165 164 105     1.553947894609    24.09754752    51.60680735
 Q    137  37  35     6.548412323615   102.28218753    12.00639152
 Q    167 137  37     3.068172759262    29.71494983   119.44868805
 Q    167 137  37     1.642431854346    51.19275534   132.62387625
 Q     64  62  58     6.153953432818   115.06294024   108.38102772
 Q    170  64  62     2.865973881127    69.90117179   189.70526501
 Q    170  64  62     1.555211313779    48.52759758   208.31082802
 Q    161 116  61     4.636919712800    95.11084061   213.46164937
 Q    173 161 116     2.872010727079    99.03455999   348.54879388
 Q    173 161 116     1.568131137195    93.02634782   324.98246329
 Q    152 117 116     6.358865262266   119.95846812   122.27973182
 Q    176 152 117     2.844022136108   106.66970969   157.38648502
 Q    176 152 117     1.562998871261    81.74719403   164.87586483
 Q    107  79  77     3.732723371620    71.51884100   304.75564763
 Q    179 107  79     3.039699528232   112.55072892   250.98944872
 Q    180 179 107     1.634585797433    22.18066151   223.84332809
 Q    180 179 107     5.371145556387   137.65451657   248.99625286
 Q    182 180 179     2.832635810811    91.35435534   244.16089613
 Q    183 182 180     1.554407438577    25.29134506   251.63180189
 Q    152 117 116     4.330978560334    78.79698825     5.11878031
 Q    185 152 117     2.930964624516    72.62348284   186.49501209
 Q    186 185 152     1.567561715215    22.73700798   298.55015464
 Q     63  62  58     5.802228612586   111.10123702   153.64025231
 Q    188  63  62     2.777125992962   157.65075979   113.26258537
 Q    189 188  63     1.552453437254    27.28246836   290.43281829
 Q     75  74  29     7.100065993600   117.51448151   136.50577488
 Q    191  75  74     2.909503265771   149.03297760   127.32402919
 Q    191  75  74     1.608155829669   123.70339380   122.51862485
 Q    193 191  75     6.831823895287   106.37973840   283.23064811
 Q    194 193 191     2.945185316396    15.94757519    67.82253352
 Q    195 194 193     1.592872117874    24.38563970   158.10052376
 Q    173 161 116     5.494977873259    66.18350731   120.19169789
 Q    197 173 161     3.034584808115    77.86746277   287.49915085
 Q    197 173 161     1.632399644525    54.62995816   292.14542360
 Q    101  36  35     3.243289788968    95.92038900   191.39005435
 Q    200 101  36     3.063455313090   146.37718268   167.69580134
 Q    201 200 101     1.619992458783    23.93615435   199.80413046
 Q    130 128 103     5.648068653249    88.85020786   277.54884032
 Q    203 130 128     2.903913318833   161.86740243   305.95222246
 Q    203 130 128     1.601480185120   135.15201034   317.78212965
 Q    193 191  75     8.515371003464   133.95178489    19.37473942
 Q    206 193 191     2.813344656884    58.15487063    51.73366533
 Q    206 193 191     1.547615327665    39.48225919    78.01247744
 Q    110  86  77     9.117277449666    98.11728570   126.47401724
 Q    209 110  86     2.865537740443   134.78452458   262.90896098
 Q    210 209 110     1.571656948736    26.30023771    65.00650659
 Q     68  35  14     4.315283863820    91.14668067   162.03841531
 Q    212  68  35     2.910055534162   149.45396754   310.39375649
 Q    213 212  68     1.586582371224    25.79240616   239.53396326
 Q    123 122 113     6.864909749378   142.52179460   225.65315229
 Q    215 123 122     2.677082380128    67.88052715   144.93097022
 Q    215 123 122     1.496228779800    96.64422999   136.23602965
 Q     38  21  20     6.044790547781   113.73343840    56.31261838
 Q    218  38  21     3.069278270850    63.32217078   326.59369791
 Q    218  38  21     1.644821795473    87.08890391   327.63878539
 Q    144 143  78     7.527303675329   126.24374500   334.93473060
 Q    221 144 143     2.935530040150    75.68520912   119.78522575
 Q    221 144 143     1.584893379185    92.17007751   102.88503171
 Q    131  40  38     4.548159002842   123.28841627    83.46921762
 Q    224 131  40     3.021966937213    65.04075566   203.38814774
 Q    225 224 131     1.593992675253    21.63127969   304.13563762
 Q    209 110  86     7.263188884294   102.06527642    63.80977650
 Q    227 209 110     2.958492855300    98.86978148   203.25008241
 Q    228 227 209     1.577100718357    22.45549522   179.01258399
 Q    167 137  37     7.099135452539   123.04460617    85.00390927
 Q    230 167 137     2.752650617595   119.82267194   282.71789308
 Q    231 230 167     1.549344958270    27.89510249    20.23358620
 Q    227 209 110     6.357489221841    67.30747869   304.40824784
 Q    233 227 209     2.772235323316   125.50181771    15.41400278
 Q    234 233 227     1.547846056750    26.83504880    18.69151074
 Q    220 218  38     6.551274695898   115.43971894   178.20131835
 Q    236 220 218     2.848726890584    14.97619994   316.60991156
 Q    236 220 218     1.538589905240    40.84043639   322.02537910
 Q     70  68  35     4.592345560924   170.79880607    26.32554227
 Q    239  70  68     2.885098799873    75.82930617   190.65916776
 Q    239  70  68     1.558995428008    50.56814304   188.48055226
 Q    142 140 135     3.558761235365   120.05509440    65.64141594
 Q    242 142 140     2.948457274265   162.31257198   327.20324344
 Q    242 142 140     1.612923045716   170.66955235   103.43934055
 Q    145 144 143     3.736739315751   105.75572447   238.78140306
 Q    245 145 144     3.064387729886   141.00108598    17.80419859
 Q    246 245 145     1.611704867541    21.43151994   164.52581726
 Q    134  85  83     4.327514106879    72.55772879   344.93615666
 Q    248 134  85     2.770689107817    86.23114309   191.69265357
 Q    248 134  85     1.545883761844    66.73305962   212.63409924
 Q    213 212  68     4.569113949685    93.75432296    22.60064525
 Q    251 213 212     2.725925854318   103.14540129   106.64050154
 Q    251 213 212     1.531261306205    75.98729896   106.72109531
 Q    132 131  40     4.773980838967   125.33144613   168.60306897
 Q    254 132 131     3.053706219026    94.99436168   309.14801627
 Q    254 132 131     1.618338335832   109.46956463   291.88518182
 Q    215 123 122     4.947077805476    54.43005665   327.71172652
 Q    257 215 123     2.884108420509    60.65541192   210.01338160
 Q    257 215 123     1.555670484535    36.63818243   201.36332978
 Q     38  21  20     3.882272060699    83.44637826   104.14441967
 Q    260  38  21     2.950939115620   155.47199323    14.10808238
 Q    260  38  21     1.596119566949   146.42395697    59.73191379
 Q    185 152 117     5.750173001752   155.44095200    58.97129492
 Q    263 185 152     2.886088839382   168.70451663   108.32258561
 Q    264 263 185     1.582074385493    24.27073284   102.68260777
 Q    235 234 233     3.960813684314   126.04962220   190.64841391
 Q    266 235 234     2.743489276087   146.64545869   248.08729126
 Q    267 266 235     1.513079536089    27.81738965   197.48354973
 Q    123 122 113     4.288970658928   123.13640328   334.64174412
 Q    269 123 122     3.032406967683    87.11355785   160.66898135
 Q    270 269 123     1.631962062519    22.24036882    53.72656560
 Q     81  80  66     4.390391417793    90.16755054   141.55237405
 Q    272  81  80     2.680082062525   100.18601134   178.40021906
 Q    273 272  81     1.506456676877    28.60455455   123.57566544
 Q    257 215 123     4.002919938285    97.06864213    84.91218973
 Q    275 257 215     2.980140652699   112.30025410    10.05901191
 Q    276 275 257     1.603708487554    23.28785855   171.23193149
 Q     51  50  19     4.003767357821   156.93434764    24.76177924
 Q    278  51  50     2.749730101423   159.97882427   333.55601803
 Q    278  51  50     1.503371860409   132.91957811   354.45031950
 Q    202 201 200     4.514626528899    97.88895524   121.45763305
 Q    281 202 201     2.846469578905   158.97958140   220.63707525
 Q    281 202 201     1.550381810423   150.26202773   160.07300575
 Q    155 137  37     5.666311592278   105.19410503   269.01568378
 Q    284 155 137     2.788867022242   118.86437124   299.92295184
 Q    284 155 137     1.554062793341    92.39627488   303.97254929
 Q    272  81  80     3.943419714498   108.20180258   292.82908242
 Q    287 272  81     3.078166076788   113.69316521   120.12009399
 Q    287 272  81     1.659304374732   125.37205923    97.48397294
 Q     39  38  21     4.950000448365   138.89014868    88.77450716
 Q    290  39  38     2.745115857329   112.77317105     9.63489834
 Q    291 290  39     1.509535189370    26.99133141   191.37747094
 Q    205 203 130     4.357529814024   129.90355494    44.18909452
 Q    293 205 203     3.003356910686   145.92034574   128.74701193
 Q    294 293 205     1.652619256170    24.81134350   118.86093994
 Q    147 146  52     5.112084678576   123.08207258   197.79716274
 Q    296 147 146     2.949304967102    55.50126448   152.96456172
 Q    297 296 147     1.597461407932    24.01759245    36.97985357
 Q     51  50  19     4.179072840991   118.95284504   193.83657742
 Q    299  51  50     3.042106932352   110.55572414   128.80808494
 Q    299  51  50     1.645798498371    88.36956706   132.75648956
 Q    198 197 173     3.937347682838   127.79805841   189.73593934
 Q    302 198 197     2.838743554082    71.38290006   248.00353224
 Q    302 198 197     1.548422729046    62.58008716   221.39220644
 Q    175 173 161     4.162633892097   118.18305789   311.47089549
 Q    305 175 173     2.790019208625   129.93848694   136.00258467
 Q    306 305 175     1.560369194256    28.73156734   201.04147243
 Q     37  35  14     4.673128817596   154.92895681   350.96677546
 Q    308  37  35     2.681081210848   115.13068715   118.90882318
 Q    308  37  35     1.478944633007    87.00263712   123.05158343
 Q    143  78  77     4.736582627871   111.51403842   108.58079685
 Q    311 143  78     3.008227960915    65.02482782   187.82411935
 Q    312 311 143     1.631852648684    24.92703638    17.88945663
 Q    227 209 110     3.894899310248   151.18412597    47.03052588
 Q    314 227 209     2.857738306972   128.17173395    19.22378403
 Q    315 314 227     1.558422667994    24.62548770   240.68272992
 Q    276 275 257     4.659736653042   163.24626415   355.36637557
 Q    317 276 275     2.793536833699    69.32648990   322.79833230
 Q    317 276 275     1.559338983034    46.18501628   307.18869054
 Q    226 225 224     3.820285981617   140.10536780   192.49166738
 Q    320 226 225     3.037760475727   118.48289276   227.74845511
 Q    320 226 225     1.645798498371   141.42141096   227.97781615
 Q     76  74  29     4.380782997446   136.30688337   169.84813202
 Q    323  76  74     2.894490502821    64.56360087   287.27813176
 Q    324 323  76     1.568700352480    26.64142602   265.67923414
 Q     84  83  27     5.902271515333   169.27082566   154.21126233
 Q    326  84  83     2.914163575793   165.99654226    50.06331015
 Q    326  84  83     1.548422729046   163.60677962   295.92130386
 Q    169 167 137     4.057678110590   141.21319438   169.79630933
 Q    329 169 167     2.754660727497   122.84659621   149.45834054
 Q    330 329 169     1.464751094427    24.39603852   166.14048572
 Q     73  71  20     4.188248763484   139.23703061   198.15794058
 Q    332  73  71     2.990965493591    79.80156046   190.13084068
 Q    333 332  73     1.636441731145    24.32836168   329.79770915
 Q    282 281 202     4.597979794586   114.82413697   359.20636488
 Q    335 282 281     2.702308371507   129.66516393    21.77512948
 Q    336 335 282     1.530328179180    28.64494408   214.04758362
 Q    191  75  74     4.112054488683    92.51179997   301.79595373
 Q    338 191  75     2.824745532950    94.84990938   328.62429259
 Q    339 338 191     1.577213930426    26.73697746    32.14195046
 Q    284 155 137     4.838363214071    87.35337662   109.47137212
 Q    341 284 155     2.714241479439    57.79515476   179.31431277
 Q    342 341 284     1.511072093670    26.79407447   309.03977117
 Q    273 272  81     7.754879798486   111.56721304   273.59222076
 Q    344 273 272     2.852234713406    62.81256775   265.74701379
 Q    345 344 273     1.565281955843    26.37116742   287.08896347
 Q    264 263 265     4.587210448058   139.42933184   205.06600010
 Q    347 264 263     2.983015156046    75.26224144   132.12259957
 Q    348 347 264     1.628347524167    24.03212518   305.27820945
 Q    190 189 188     7.137513369323    83.89121218   276.11004751
 Q    350 190 189     2.781751327453    34.45202390    15.62081417
 Q    350 190 189     1.539981874679    41.97160830    58.27901127
 Q    231 230 167     5.429469626898   136.11949767   235.97112999
 Q    353 231 230     2.858987646153    49.99284018   124.65229086
 Q    353 231 230     1.570747819550    36.36065169    93.66311779
 Q    341 284 155     4.579964834838   134.59648270    18.23909581
 Q    356 341 284     2.746871483212    64.89138819   291.40807692
 Q    357 356 341     1.503371860409    26.94072482    45.49570211
 Q    282 281 202     4.742572605869   156.52530850    76.81045518
 Q    359 282 281     2.946155164226    66.64632481   179.32248596
 Q    359 282 281     1.602706134848    50.76051170   203.43654752
 Q    346 345 344     3.872970545084   109.76247032   127.02681853
 Q    362 346 345     2.922362334759   165.97910694    99.99480384
 Q    362 346 345     1.570861489472   166.15944706   292.99358213
 Q    211 210 209     3.683899807556   105.56682816   227.31646941
 Q    365 211 210     3.060481338696   146.78944949    86.65816027
 Q    365 211 210     1.605822510831   160.41275976    48.31476173
 Q    112 111 110     4.414887214760   134.66699475   225.27019386
 Q    368 112 111     3.052419586070   136.05981716   220.03591301
 Q    369 368 112     1.643301326008    22.23353619   146.63762549
 Q    206 193 191     5.147969167363    98.35823368   323.82275365
 Q    371 206 193     3.069220095957    49.61054066   350.73210456
 Q    371 206 193     1.633820976657    55.06926878   325.85664416
 Q    164 105 104     5.132894147861    78.31664494   121.99309431
 Q    374 164 105     2.797050034942   130.21172904     5.03335204
 Q    375 374 164     1.567561715215    27.24327571    99.41125566
 Q     40  38  21     4.031189372566   141.48457320   189.67734439
 Q    377  40  38     2.898682202653    67.43755274   158.43930246
 Q    378 377  40     1.557161854391    24.40838692    53.62026069
 Q    183 182 180     4.287888121733   148.65741912    35.41763334
 Q    380 183 182     2.752131641230    87.04423460    96.70692654
 Q    381 380 183     1.522373507039    28.33346944    42.03898208
 Q    363 362 364     6.268822885665   129.89600855   191.87978191
 Q    383 363 362     2.724156729726    64.95650814   137.71527499
 Q    383 363 362     1.518968402185    65.95887414   168.44933785
 Q    333 332  73     4.140743135984   122.56838513   173.02813298
 Q    386 333 332     2.774038152127   101.17152246   288.06315736
 Q    386 333 332     1.535453360210    72.08028996   286.20554249
 Q     78  77   3     4.452902159486   119.13049388   103.28116197
 Q    389  78  77     2.985647686280    89.15351913   193.43886096
 Q    389  78  77     1.629991489779    65.46481514   192.06604028
 Q    374 164 105     4.526002581025    69.38399381   209.75854950
 Q    392 374 164     2.937354219567    68.81596760    70.86827340
 Q    392 374 164     1.569383138302    52.81008227    49.47924416
 Q     89  22  20     3.341397056415   118.09029669   334.41161569
 Q    395  89  22     2.885160687295   151.94081512     7.69780686
 Q    395  89  22     1.574494594040   174.35944389   313.34554342
 Q    384 383 363     4.507581140802   141.91805934   278.80542250
 Q    398 384 383     2.796922359487    57.72471827   162.97472757
 Q    398 384 383     1.514141222247    40.70765684   136.42092738
 Q    370 369 368     4.080889729008    92.05684463   247.01873542
 Q    401 370 369     2.785343499644   146.61909737    88.61667673
 Q    401 370 369     1.540909155735   152.03602675    33.93805448
 Q    157 156 155     3.885352299066   105.81314056   212.26137210
 Q    404 157 156     2.733056232540   133.36507797   261.00253179
 Q    405 404 157     1.525302841107    26.98165932   181.55933616
 Q    196 195 194     4.932257612303   106.33865223   142.79382063
 Q    407 196 195     2.853549035248   123.26812313   232.93816502
 Q    407 196 195     1.552913423467   132.66202046   264.57068760
 Q    280 278  51     4.598329278096   119.80134754   348.70798975
 Q    410 280 278     2.809343419697   146.08694212   243.10745578
 Q    410 280 278     1.555211313779   146.66466989   196.24837271
 Q    130 128 103     4.112271592482   119.68353460   323.39469417
 Q    413 130 128     2.916184812477   163.34136014   161.40644779
 Q    414 413 130     1.575854848803    25.30350101   156.25184753
 Q    317 276 275     4.772671612819    79.75722375   119.71759300
 Q    416 317 276     2.831437905632    87.61613416    86.09282066
 Q    416 317 276     1.576647788791    76.24281527   110.59466282
 Q    111 110  86     4.289969681572   102.06405845   139.28828351
 Q    419 111 110     2.883613103272   121.61646219   139.17814713
 Q    420 419 111     1.580493552795    25.18686837    86.35940943
 Q    380 183 182     4.414887214760    92.06807645   340.67708220
 Q    422 380 183     2.982955298813    59.64244276   253.63133605
 Q    422 380 183     1.615135561222    40.51615248   234.70976313
 Q    133 132 131     3.569031851916   112.52502306   237.64387196
 Q    425 133 132     2.870269435932   142.63665201    52.50191657
 Q    426 425 133     1.575741539089    24.67163170   162.33812364
 Q     92  53  12     3.246866270240    95.84498308   167.46420571
 Q    428  92  53     2.841258387631   153.19850050     3.91807599
 Q    428  92  53     1.556129519801   177.06451201    63.56627871
 Q    239  70  68     4.131461705460   101.31359696    18.70014373
 Q    431 239  70     3.094596037991    90.69616569   218.43668017
 Q    431 239  70     1.639820673276    82.93928624   197.40681207
 Q    338 191  75     4.982645595285   105.93390178   173.90392431
 Q    434 338 191     2.841258387631    64.77191674   100.05995536
 Q    434 338 191     1.564939705493    40.42203749   111.47960172
 Q    177 176 152     6.411214453259    96.75747295    78.51935197
 Q    437 177 176     2.949304967102    34.62609380   338.06864162
 Q    438 437 177     1.576647788791    22.22446694   200.15231632
 Q    151 149  87     4.105970921700    95.04740882   288.66572393
 Q    440 151 149     2.851107669592   115.87840734   237.52837412
 Q    440 151 149     1.554866846727   142.86836698   239.92038313
 Q    124 122 113     6.058716615587   109.54307143    89.04057935
 Q    443 124 122     3.057270869218    27.48639110   237.69359169
 Q    443 124 122     1.604487662295    50.59619840   240.77932105
 Q    243 242 142     4.586470829683   149.41536486    47.17680756
 Q    446 243 242     2.668866046133    90.24070146   324.32415611
 Q    446 243 242     1.472774523377    62.25451091   327.58452422
 Q    256 254 132     3.383295923529    86.98293045   165.53579507
 Q    449 256 254     2.951060127661   120.68039752   306.29456121
 Q    449 256 254     1.589281024975   143.82238106   321.76946378
 Q    294 293 205     4.443911091489   161.89021788   283.08536186
 Q    452 294 293     2.976183677427    74.44463049    78.84493685
 Q    452 294 293     1.596566972583    53.32745002    70.74816032
 Q    207 206 193     4.072831126732   131.34967841   340.25198706
 Q    455 207 206     3.008702763106    82.65481823   241.40659148
 Q    456 455 207     1.610374894930    23.28153527   281.18746592
 Q    154 153 152     4.010940936965   102.81386593   257.00086420
 Q    458 154 153     2.857988218499   110.11030947   174.02931768
 Q    458 154 153     1.555211313779   133.52246709   162.67344590
 Q    236 220 218     6.334670934278   123.12191391   269.95988753
 Q    461 236 220     2.980140652699    29.99108911   351.85368917
 Q    461 236 220     1.618889897940    52.88125112   345.78823421
 Q     71  20   8     3.470208196207   107.75658009   288.81346479
 Q    464  71  20     2.901637403831   154.32553248   331.65535229
 Q    465 464  71     1.562998871261    24.74382998   149.82684356
 Q    406 405 404     6.645014447618    93.63607151   222.54934188
 Q    467 406 405     3.083961258658    21.30322790   155.48120299
 Q    468 467 406     1.662314648199    21.99333245   179.99499468
 Q    408 407 196     5.764253281630   122.76232129   158.08446208
 Q    470 408 407     2.800941340626   101.95594254   173.21296439
 Q    470 408 407     1.562541854038   105.89112147   146.35638363
 Q    446 243 242     4.350722515101   109.25813015   112.20317440
 Q    473 446 243     2.912754005627    81.44823081   135.45421618
 Q    474 473 446     1.596007695944    24.17735384   327.13530223
 Q    156 155 137     3.859161308334   124.54087418   252.01970431
 Q    476 156 155     2.984271880612    95.77483135   181.13717279
 Q    477 476 156     1.641126783139    24.89737454    33.43315797
 Q    104  48  47     3.304482127755   114.68432047   207.82890296
 Q    479 104  48     3.012261394017   148.02157432    43.21695637
 Q    480 479 104     1.602817538326    23.36912749   168.75974453
 Q    397 395 396     4.018101709027   106.69708400   199.08864471
 Q    482 397 395     2.788162673949   157.23003931   231.09132090
 Q    482 397 395     1.548307411769   171.08856832   335.63318877
 Q    477 476 156     4.543720643063   149.08061208   254.87613609
 Q    485 477 476     2.884170329183    58.62135616   337.77138982
 Q    485 477 476     1.570406760417    44.37609567   311.78935668
 Q     98  24  23     3.889945132835   105.98619454   130.30209931
 Q    488  98  24     2.739190460687   129.42482178    89.16597750
 Q    488  98  24     1.529277730700   149.06017649    58.45818678
 Q    412 410 280     5.758364842767   118.43468599   308.21360296
 Q    491 412 410     2.798517884015    34.07118656   203.40537806
 Q    492 491 412     1.555670484535    25.96154895   192.65405822
 Q    431 239  70     3.880754029727   132.07338838    18.47104870
 Q    494 431 239     2.965184445329    76.44217478     6.27673973
 Q    494 431 239     1.604153776606    64.48530951   345.68120549
 Q    427 426 425     3.541963856954    93.20207576    94.00673728
 Q    497 427 426     2.987441263217   133.80838987   106.07675718
 Q    498 497 427     1.607711649070    22.07112773   152.79497491
 Q    490 488  98     4.045029306154   117.60582052   202.12800318
 Q    500 490 488     2.963497901671   153.58285972   153.90134163
 Q    501 500 490     1.623295648087    24.93958395   166.98645583
 Q    115 113  34     3.641291903053   102.10629232   242.87733499
 Q    503 115 113     2.633508129280   143.90386490   341.05655198
 Q    503 115 113     1.497302414303   160.87723564   282.67053307
 Q    418 416 317     3.680117319624   133.05269337    80.36758168
 Q    506 418 416     2.857238418341   149.62828418   187.48057442
 Q    506 418 416     1.556129519801   172.74178748   151.67809068
 Q    121 119  73     3.843026534721   102.68860517   315.06840802
 Q    509 121 119     2.854487466054   154.51600279   150.37802907
 Q    510 509 121     1.544612713202    26.19114055   129.61019763
 Q    317 276 275     5.214274583048   101.43402414    34.77943375
 Q    512 317 276     2.892268908214    97.22873201    44.18671970
 Q    512 317 276     1.557735077991   120.32456423    50.72055456
 Q    151 149  87     3.640311057248   132.96648467    32.43741699
 Q    515 151 149     3.023266530147   134.04237521   177.33305301
 Q    516 515 151     1.625603886962    24.85131616   152.67228593
 Q    364 362 363     3.993452323148    81.02320656   130.37019632
 Q    518 364 362     2.873875225378   160.79807161   179.55583359
 Q    519 518 364     1.538938015634    23.14553937   147.48175407
 Q    484 482 483     4.027733041249   121.02244680   148.57979105
 Q    521 484 482     2.871264588752   139.08952213   328.33946564
 Q    521 484 482     1.551072660131   154.48445725     5.04878767
 Q    523 521 484     3.785022854655   112.47611774   103.96675995
 Q    524 523 521     2.947124692895   152.90171164    98.56580637
 Q    525 524 523     1.593992675253    23.07942150   162.58258544
 Q    186 185 152     4.467194271296    98.13141867   238.75019354
 Q    527 186 185     2.835848738469   149.94805776   297.10658737
 Q    528 527 186     1.521904290352    26.66875049   327.95633208
 Q     41  29  15     4.088190035151    84.76216802   264.24903312
 Q    530  41  29     2.961328077014   131.86691460    45.10236030
 Q    531 530  41     1.581284166692    24.22704659   150.26749554
 Q    520 519 518     4.131418487299    95.27225508   228.28694926
 Q    533 520 519     2.910975748645   130.96520857   255.13232486
 Q    534 533 520     1.607711649070    25.68931326   185.83520287
 Q    533 520 519     3.489040413270   119.08044246    68.78254325
 Q    536 533 520     2.977982954344   162.28408305   185.58291665
 Q    536 533 520     1.581735768633   170.74799057   331.49122116
 Q    522 521 484     3.537827756139   130.43430124   355.27413595
 Q    539 522 521     2.833959222165   103.84198182   170.20236129
 Q    540 539 522     1.563113104689    25.25535571     7.49877139
 Q     42  41  29     4.147163197251   110.07937595    79.27812352
 Q    542  42  41     2.921934610873    76.55821872   192.48091448
 Q    542  42  41     1.600030124408    92.41507965   212.03423381
 Q    187 186 185     4.090067645212   136.97843809   194.10797761
 Q    545 187 186     2.915388735006   148.63327470   169.96019716
 Q    545 187 186     1.591189802195   163.66714469   118.11698233
 Q    170  64  62     4.914559714653   136.17739325    74.53524840
 Q    548 170  64     3.116501597875    68.45860311   264.50663115
 Q    549 548 170     1.636659937924    19.65581634   334.51172923
 Q    547 545 187     3.813783840200    93.11694052   261.96829928
 Q    551 547 545     3.017058887603   127.83687261   346.20161665
 Q    552 551 547     1.655425979772    24.81213516   170.19663355
 Q    458 154 153     5.260808852351    80.44235560   315.66275563
 Q    554 458 154     2.927063172371    91.01785840    92.71067034
 Q    554 458 154     1.555211313779   114.58511434    84.11393768
 Q    115 113  34     4.242761335789    86.90524534   164.84687018
 Q    557 115 113     2.863480753883   156.95540614   314.40932350
 Q    557 115 113     1.562199003380   153.51151821    17.60964433
 Q     92  53  12     4.223738714365    80.32693344   247.03673173
 Q    560  92  53     3.108183033393   138.75102761   190.49602812
 Q    560  92  53     1.660487633002   159.24358407   199.75083416
 Q    547 545 187     3.951832594014   111.65555831   323.07129968
 Q    563 547 545     2.907293143120   169.63652573   330.68211316
 Q    563 547 545     1.560712446879   164.21579049   145.87946246
 Q    347 264 263     4.580861418721   145.51130825   321.00259907
 Q    566 347 264     2.771011307196    67.40186196   285.76015525
 Q    566 347 264     1.537777341198    44.02434007   269.18775213
 Q    409 407 196     3.983020919603    80.74715889   189.50703674
 Q    569 409 407     2.870580458248   132.22011816   285.73394295
 Q    570 569 409     1.569496907061    23.99525757   180.49402352
 Q    190 189 188     3.718345307150   136.51267995   135.28346562
 Q    572 190 189     3.018183121432   146.85775440   207.54748508
 Q    573 572 190     1.559911406599    24.72897956   177.74817113
 Q    140 135 134     4.784628344957   143.54110826    15.00521564
 Q    575 140 135     2.852297313893    71.96436057   270.57236126
 Q    575 140 135     1.527759141127    53.39432517   290.56397354
 Q    160 159 158     3.938843902669   103.23910336   202.52405454
 Q    578 160 159     3.000680413022   143.93182251   196.23717185
 Q    579 578 160     1.614693300655    24.32883865   203.72736480
 Q     62  58  56     3.692033542884   163.17834900   200.23343260
 Q    581  62  58     2.869087243639   153.40824752    90.82632160
 Q    582 581  62     1.575061509622    25.01963552   165.31781118
 Q    463 461 236     3.988396723538    88.13320408   207.16332595
 Q    584 463 461     2.833392121560   128.57273823   314.33318390
 Q    584 463 461     1.532776426032   152.31375871   334.66879774
 Q    163 161 116     3.838842711393   116.12258514   316.77618989
 Q    587 163 161     2.964281059132   122.49708182   107.18853007
 Q    588 587 163     1.599695308349    22.88046594   170.14302249
 Q    148 147 146     3.970583980894   109.67070912   119.00153678
 Q    590 148 147     2.648651906136   162.56013669   319.47591190
 Q    591 590 148     1.481718825109    29.91140995   186.16414031
 Q    112 111 110     3.860687829621   104.46273497   125.04154320
 Q    593 112 111     2.781301979718   131.67032013   271.09077681
 Q    594 593 112     1.526005044554    26.62366603   172.91979188
 Q    441 440 151     4.058734064315   127.08957018    10.59077741
 Q    596 441 440     2.595262112920    82.96036622   166.95278176
 Q    596 441 440     1.457541246738    67.32197317   195.26718024
 Q    223 221 144     3.578973672818    93.80471079   168.72768027
 Q    599 223 221     2.970238330447   131.79626019   310.88119676
 Q    599 223 221     1.647208269029   157.53699768   310.39755916
 Q    184 183 182     3.607892532442   105.71663216   103.17284609
 Q    602 184 183     2.942819973250   164.50462415    76.30890322
 Q    603 602 184     1.596902444547    25.30417697   187.96637778
 Q    389  78  77     4.309280030917   111.30116188    44.48474889
 Q    605 389  78     2.832887936829    73.96805509   313.18266640
 Q    605 389  78     1.577666697460    65.76413315   286.65962658
 Q    433 431 239     4.041540631398   101.60085797   285.88342738
 Q    608 433 431     2.669869391841   105.29365133   346.63091435
 Q    608 433 431     1.520613197905   131.24555276     2.01155707
 Q    484 482 483     3.538685637687    89.56680511   236.50624571
 Q    611 484 482     2.940270552609   157.57074218   214.79642510
 Q    611 484 482     1.613033743568   164.58408065   295.90006662
 Q    114 113  34     4.457070418617   133.47432791    63.90540603
 Q    614 114 113     2.685074086190    54.69477803   194.18429697
 Q    614 114 113     1.521434928956    41.73179389   228.12961807
 Q    279 278  51     4.705418073464   156.68395634   358.24411718
 Q    617 279 278     2.882931903118    81.80920965    15.76237915
 Q    617 279 278     1.542067472937   108.21378687    12.91841318
 Q    322 320 226     6.431901584395    84.35848382   208.30396645
 Q    620 322 320     2.857738306972    28.71100028   111.99820844
 Q    620 322 320     1.551072660131    52.76768729   103.90191507
 Q    252 251 213     3.832837933713    94.42238225   299.77149811
 Q    623 252 251     2.671072909196   113.45287122   183.88771085
 Q    623 252 251     1.493361980846   142.32936420   184.28553424

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 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
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91O    basis set group =>   3
Atom  92H    basis set group =>   2
Atom  93H    basis set group =>   2
Atom  94O    basis set group =>   3
Atom  95H    basis set group =>   2
Atom  96H    basis set group =>   2
Atom  97O    basis set group =>   3
Atom  98H    basis set group =>   2
Atom  99H    basis set group =>   2
Atom 100O    basis set group =>   3
Atom 101H    basis set group =>   2
Atom 102H    basis set group =>   2
Atom 103O    basis set group =>   3
Atom 104H    basis set group =>   2
Atom 105H    basis set group =>   2
Atom 106O    basis set group =>   3
Atom 107H    basis set group =>   2
Atom 108H    basis set group =>   2
Atom 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
Atom 622Q    basis set group =>   4
Atom 623Q    basis set group =>   4
Atom 624Q    basis set group =>   4

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : O 
 NewAuxJGTO O 
 S 7 
   1    2876.8216605000      0.0168151159
   2    1004.7443032000      0.0340137548
   3     369.7579954000      0.1194951309
   4     142.9442404000      0.2664627624
   5      57.8366425000      0.4202764046
   6      24.3864983000      0.2765077335
   7      10.6622662000      0.0057008815
 S 1 
   1       4.8070437000     -1.0000000000
 S 1 
   1       2.2210770000      1.0000000000
 S 1 
   1       1.0447795000      1.0000000000
 S 1 
   1       0.4968425000      1.0000000000
 S 1 
   1       0.2371384000      1.0000000000
 P 2 
   1      64.2613382000     -0.2731534179
   2      16.3006076000     -0.8168011598
 P 1 
   1       4.3550542000      1.0000000000
 P 1 
   1       1.2019554000      1.0000000000
 P 1 
   1       0.3354196000      1.0000000000
 D 2 
   1       9.2146611000     -0.4661230638
   2       2.8435251000     -0.6600908911
 D 1 
   1       0.9955759000     -1.0000000000
 D 1 
   1       0.3649441000     -1.0000000000
 F 2 
   1       2.6420115000      0.5931563945
   2       0.7345613000      0.5931563945
 G 1 
   1       1.3931000000     -1.0000000000
  end;

 # Auxiliary/J basis set for element : Q 
 NewAuxJGTO Q 
  end;



           ************************************************************
           *        Program running with 32 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file final006.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    625
Number of basis functions                   ...   2932
Number of shells                            ...   1172
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            ...   2605
   # of shells in Aux-J                     ...    915
   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 = 1172
Calculating pre-screening integrals (ORCA)  ... done (  0.6 sec) Dimension = 950
Organizing shell pair data                  ... done (  3.0 sec)
Shell pair information
Total number of shell pairs                 ...    687378
Shell pairs after pre-screening             ...    283704
Total number of primitive shell pairs       ...    967072
Primitive shell pairs kept                  ...    336687
          la=0 lb=0:  75019 shell pairs
          la=1 lb=0:  81286 shell pairs
          la=1 lb=1:  22112 shell pairs
          la=2 lb=0:  42338 shell pairs
          la=2 lb=1:  24040 shell pairs
          la=2 lb=2:   6418 shell pairs
          la=3 lb=0:  16665 shell pairs
          la=3 lb=1:   9721 shell pairs
          la=3 lb=2:   5076 shell pairs
          la=3 lb=3:   1029 shell pairs

Calculating one electron integrals          ... done (  1.5 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   5984.138512412577 Eh

SHARK setup successfully completed in   9.5 seconds

Maximum memory used throughout the entire GTOINT-calculation: 394.5 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Density Functional     Method          .... DFT(GTOs)
 Exchange Functional    Exchange        .... B88
   X-Alpha parameter    XAlpha          ....  0.666667
   Becke's b parameter  XBeta           ....  0.004200
 Correlation Functional Correlation     .... LYP
 LDA part of GGA corr.  LDAOpt          .... VWN-5
 Gradients option       PostSCFGGA      .... off
 Hybrid DFT is turned on
   Fraction HF Exchange ScalHFX         ....  0.200000
   Scaling of DF-GGA-X  ScalDFX         ....  0.720000
   Scaling of DF-GGA-C  ScalDFC         ....  0.810000
   Scaling of DF-LDA-C  ScalLDAC        ....  1.000000
   Perturbative correction              ....  0.000000
   Density functional embedding theory  .... OFF
   NL short-range parameter             ....  4.800000
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2605
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... final006.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  360
 Basis Dimension        Dim             .... 2710
 Nuclear Repulsion      ENuc            ....   5984.1385124126 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                        ... 1.104e-06
Time for diagonalization                   ...    1.202 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    1.351 sec
Total time needed                          ...    2.601 sec

Time for model grid setup =    2.184 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 (   2.9 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.9 sec)
  promolecular density results
     # of electrons  =    359.959156152
     EX              =   -312.348155405
     EC              =    -12.317542393
     EX+EC           =   -324.665697798
Transforming the Hamiltonian                       ... done (   0.7 sec)
Diagonalizing the Hamiltonian                      ... done (   1.3 sec)
Back transforming the eigenvectors                 ... done (   0.3 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   8.4 sec)
                      ------------------
-------------------
DFT GRID GENERATION
-------------------

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

Total number of grid points                  ...   462294
Total number of batches                      ...     7398
Average number of points per batch           ...       62
Average number of grid points per atom       ...      740
Time for grid setup =    7.406 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                  ...    58675
Total number of batches                      ...     1148
Average number of points per batch           ...       51
Average number of grid points per atom       ...       94
UseSFitting                                  ... on

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

Total number of grid points                  ...   127623
Total number of batches                      ...     2163
Average number of points per batch           ...       59
Average number of grid points per atom       ...      204
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   272646
Total number of batches                      ...     4433
Average number of points per batch           ...       61
Average number of grid points per atom       ...      436
UseSFitting                                  ... on

Time for X-Grid setup             =   14.218 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.208 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2842.8609158061   0.000000000000 2.47502100  0.00234507  0.3993660 0.7000
  1  -2844.4629363254  -1.602020519253 1.77220841  0.00172734  0.1573888 0.7000
                               ***Turning on DIIS***
  2  -2844.9733738588  -0.510437533465 0.66789480  0.00106224  0.0413132 0.0000
  3  -2845.8924732664  -0.919099407563 1.70213844  0.00157719  0.0945650 0.0000
  4  -2846.0663733157  -0.173900049318 0.43614932  0.00040479  0.0191610 0.0000
  5  -2846.0722361490  -0.005862833250 0.11341594  0.00011019  0.0048242 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  -2846.07261200  -0.0003758529  0.000167  0.000167  0.038340  0.000030
               *** Restarting incremental Fock matrix formation ***
  7  -2846.07269567  -0.0000836724  0.000087  0.000262  0.017377  0.000054
  8  -2846.07269850  -0.0000028263  0.000106  0.000079  0.017832  0.000018
  9  -2846.07270417  -0.0000056690  0.000019  0.000049  0.010326  0.000017
 10  -2846.07270435  -0.0000001800  0.000013  0.000012  0.023892  0.000017
 11  -2846.07270442  -0.0000000679  0.000004  0.000011  0.017131  0.000015
 12  -2846.07270448  -0.0000000625  0.000003  0.000004  0.014625  0.000017
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =    -63.491698047 Eh
New exchange energy                            =    -63.491777945 Eh
Exchange energy change after final integration =     -0.000079898 Eh
Total energy after final integration           =  -2846.072784334 Eh
Final COS-X integration done in                =   101.332 sec

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

Total Energy       :        -2846.07278433 Eh          -77445.57772 eV

Components:
Nuclear Repulsion  :         5984.13851241 Eh          162836.68738 eV
Electronic Energy  :        -8830.21129675 Eh         -240282.26510 eV
One Electron Energy:       -15962.97643914 Eh         -434374.67209 eV
Two Electron Energy:         7132.76514240 Eh          194092.40699 eV
Max COSX asymmetry :            0.00002399 Eh               0.00065 eV

Virial components:
Potential Energy   :        -5509.95795585 Eh         -149933.57845 eV
Kinetic Energy     :         2663.88517152 Eh           72488.00074 eV
Virial Ratio       :            2.06839169


DFT components:
N(Alpha)           :      180.000439606996 electrons
N(Beta)            :      180.000439606996 electrons
N(Total)           :      360.000879213993 electrons
E(X)               :     -252.887101980648 Eh       
E(C)               :      -14.607077413183 Eh       
E(XC)              :     -267.494179393831 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...    4.3799e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.2172e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0448e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4738e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    1.9546e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final006.orca.gbw) ****
             **** DENSITY final006.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final006.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final006.orca.gbw) ****
             **** DENSITY final006.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.204881      -522.5914 
   1   2.0000     -19.157603      -521.3049 
   2   2.0000     -19.155901      -521.2586 
   3   2.0000     -19.154435      -521.2187 
   4   2.0000     -19.151279      -521.1328 
   5   2.0000     -19.149732      -521.0907 
   6   2.0000     -19.148646      -521.0611 
   7   2.0000     -19.147363      -521.0262 
   8   2.0000     -19.146564      -521.0045 
   9   2.0000     -19.145527      -520.9763 
  10   2.0000     -19.144797      -520.9564 
  11   2.0000     -19.142957      -520.9063 
  12   2.0000     -19.140694      -520.8448 
  13   2.0000     -19.138565      -520.7868 
  14   2.0000     -19.138260      -520.7785 
  15   2.0000     -19.137316      -520.7528 
  16   2.0000     -19.136688      -520.7357 
  17   2.0000     -19.135401      -520.7007 
  18   2.0000     -19.133283      -520.6431 
  19   2.0000     -19.132643      -520.6257 
  20   2.0000     -19.128426      -520.5109 
  21   2.0000     -19.126629      -520.4620 
  22   2.0000     -19.125668      -520.4359 
  23   2.0000     -19.124790      -520.4120 
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 1350   0.0000       2.466865        67.1268 
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 1354   0.0000       2.478960        67.4559 
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 1357   0.0000       2.490038        67.7574 
 1358   0.0000       2.491548        67.7985 
 1359   0.0000       2.495066        67.8942 
 1360   0.0000       2.496422        67.9311 
 1361   0.0000       2.503322        68.1189 
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 1363   0.0000       2.507970        68.2453 
 1364   0.0000       2.512077        68.3571 
 1365   0.0000       2.514317        68.4180 
 1366   0.0000       2.515880        68.4606 
 1367   0.0000       2.520608        68.5892 
 1368   0.0000       2.521983        68.6266 
 1369   0.0000       2.523429        68.6660 
 1370   0.0000       2.530228        68.8510 
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 1373   0.0000       2.536379        69.0184 
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 1375   0.0000       2.537913        69.0601 
 1376   0.0000       2.548493        69.3480 
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 1378   0.0000       2.552311        69.4519 
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 1380   0.0000       2.560824        69.6836 
 1381   0.0000       2.565123        69.8005 
 1382   0.0000       2.567089        69.8540 
 1383   0.0000       2.568803        69.9007 
 1384   0.0000       2.573861        70.0383 
 1385   0.0000       2.575405        70.0803 
 1386   0.0000       2.578741        70.1711 
 1387   0.0000       2.580836        70.2281 
 1388   0.0000       2.586023        70.3693 
 1389   0.0000       2.590319        70.4862 
 1390   0.0000       2.592797        70.5536 
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 1393   0.0000       2.600817        70.7718 
 1394   0.0000       2.604184        70.8635 
 1395   0.0000       2.604751        70.8789 
 1396   0.0000       2.608263        70.9745 
 1397   0.0000       2.612301        71.0843 
 1398   0.0000       2.612990        71.1031 
 1399   0.0000       2.618420        71.2508 
 1400   0.0000       2.620706        71.3130 
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 1405   0.0000       2.636997        71.7563 
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 1407   0.0000       2.643645        71.9372 
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 1409   0.0000       2.645604        71.9905 
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 1422   0.0000       2.702432        73.5369 
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 1424   0.0000       2.713428        73.8361 
 1425   0.0000       2.716135        73.9098 
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 1427   0.0000       2.723348        74.1061 
 1428   0.0000       2.726347        74.1877 
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 1434   0.0000       2.756547        75.0094 
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 1437   0.0000       2.767615        75.3106 
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 1440   0.0000       2.782104        75.7049 
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 1442   0.0000       2.803300        76.2817 
 1443   0.0000       2.807355        76.3920 
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 1446   0.0000       2.821706        76.7825 
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 1452   0.0000       2.862850        77.9021 
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 1454   0.0000       2.879579        78.3573 
 1455   0.0000       2.888219        78.5924 
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 1459   0.0000       2.932567        79.7992 
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 1464   0.0000       2.966583        80.7248 
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 1466   0.0000       3.007518        81.8387 
 1467   0.0000       3.010914        81.9311 
 1468   0.0000       3.018143        82.1279 
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 1470   0.0000       3.072914        83.6182 
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 1479   0.0000       3.195313        86.9489 
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 1487   0.0000       3.272816        89.0578 
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 1490   0.0000       3.285574        89.4050 
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 1496   0.0000       3.313792        90.1729 
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 1499   0.0000       3.323126        90.4268 
 1500   0.0000       3.326913        90.5299 
 1501   0.0000       3.329919        90.6117 
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 1505   0.0000       3.343188        90.9728 
 1506   0.0000       3.346123        91.0526 
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 1554   0.0000       3.500008        95.2401 
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 1556   0.0000       3.505755        95.3964 
 1557   0.0000       3.508188        95.4627 
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 1566   0.0000       3.529824        96.0514 
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 1785   0.0000       4.088273       111.2476 
 1786   0.0000       4.089892       111.2916 
 1787   0.0000       4.092418       111.3604 
 1788   0.0000       4.094924       111.4286 
 1789   0.0000       4.096914       111.4827 
 1790   0.0000       4.099152       111.5436 
 1791   0.0000       4.100384       111.5771 
 1792   0.0000       4.102416       111.6324 
 1793   0.0000       4.105095       111.7053 
 1794   0.0000       4.107397       111.7680 
 1795   0.0000       4.107483       111.7703 
 1796   0.0000       4.109652       111.8293 
 1797   0.0000       4.110700       111.8578 
 1798   0.0000       4.115521       111.9890 
 1799   0.0000       4.116981       112.0287 
 1800   0.0000       4.119800       112.1055 
 1801   0.0000       4.124471       112.2326 
 1802   0.0000       4.126673       112.2925 
 1803   0.0000       4.128645       112.3461 
 1804   0.0000       4.130161       112.3874 
 1805   0.0000       4.132092       112.4399 
 1806   0.0000       4.134827       112.5144 
 1807   0.0000       4.136567       112.5617 
 1808   0.0000       4.137232       112.5798 
 1809   0.0000       4.141664       112.7004 
 1810   0.0000       4.142669       112.7277 
 1811   0.0000       4.146082       112.8206 
 1812   0.0000       4.149603       112.9164 
 1813   0.0000       4.150771       112.9482 
 1814   0.0000       4.152428       112.9933 
 1815   0.0000       4.154735       113.0561 
 1816   0.0000       4.157231       113.1240 
 1817   0.0000       4.158261       113.1520 
 1818   0.0000       4.159316       113.1808 
 1819   0.0000       4.162874       113.2776 
 1820   0.0000       4.166575       113.3783 
 1821   0.0000       4.167526       113.4041 
 1822   0.0000       4.168310       113.4255 
 1823   0.0000       4.172059       113.5275 
 1824   0.0000       4.174004       113.5804 
 1825   0.0000       4.177745       113.6822 
 1826   0.0000       4.181666       113.7889 
 1827   0.0000       4.182959       113.8241 
 1828   0.0000       4.184883       113.8764 
 1829   0.0000       4.185357       113.8894 
 1830   0.0000       4.186034       113.9078 
 1831   0.0000       4.193806       114.1193 
 1832   0.0000       4.194805       114.1465 
 1833   0.0000       4.197010       114.2064 
 1834   0.0000       4.200113       114.2909 
 1835   0.0000       4.202131       114.3458 
 1836   0.0000       4.202642       114.3597 
 1837   0.0000       4.203435       114.3813 
 1838   0.0000       4.204282       114.4043 
 1839   0.0000       4.208418       114.5169 
 1840   0.0000       4.211932       114.6125 
 1841   0.0000       4.213795       114.6632 
 1842   0.0000       4.217048       114.7517 
 1843   0.0000       4.218937       114.8031 
 1844   0.0000       4.221179       114.8641 
 1845   0.0000       4.224093       114.9434 
 1846   0.0000       4.225636       114.9854 
 1847   0.0000       4.226485       115.0085 
 1848   0.0000       4.229519       115.0911 
 1849   0.0000       4.236168       115.2720 
 1850   0.0000       4.236973       115.2939 
 1851   0.0000       4.239876       115.3729 
 1852   0.0000       4.242612       115.4474 
 1853   0.0000       4.243993       115.4849 
 1854   0.0000       4.247212       115.5725 
 1855   0.0000       4.251491       115.6889 
 1856   0.0000       4.254534       115.7718 
 1857   0.0000       4.256527       115.8260 
 1858   0.0000       4.260365       115.9304 
 1859   0.0000       4.260904       115.9451 
 1860   0.0000       4.261982       115.9744 
 1861   0.0000       4.269444       116.1775 
 1862   0.0000       4.270892       116.2169 
 1863   0.0000       4.271860       116.2432 
 1864   0.0000       4.275436       116.3405 
 1865   0.0000       4.277190       116.3883 
 1866   0.0000       4.280578       116.4804 
 1867   0.0000       4.282093       116.5217 
 1868   0.0000       4.284339       116.5828 
 1869   0.0000       4.288679       116.7009 
 1870   0.0000       4.291693       116.7829 
 1871   0.0000       4.293535       116.8330 
 1872   0.0000       4.293911       116.8433 
 1873   0.0000       4.299254       116.9886 
 1874   0.0000       4.303313       117.0991 
 1875   0.0000       4.305209       117.1507 
 1876   0.0000       4.308495       117.2401 
 1877   0.0000       4.309158       117.2581 
 1878   0.0000       4.315563       117.4324 
 1879   0.0000       4.318648       117.5164 
 1880   0.0000       4.321593       117.5965 
 1881   0.0000       4.322081       117.6098 
 1882   0.0000       4.324960       117.6881 
 1883   0.0000       4.328760       117.7915 
 1884   0.0000       4.331055       117.8540 
 1885   0.0000       4.332490       117.8930 
 1886   0.0000       4.337936       118.0412 
 1887   0.0000       4.338314       118.0515 
 1888   0.0000       4.341150       118.1287 
 1889   0.0000       4.344210       118.2120 
 1890   0.0000       4.348841       118.3380 
 1891   0.0000       4.349904       118.3669 
 1892   0.0000       4.353949       118.4770 
 1893   0.0000       4.355455       118.5179 
 1894   0.0000       4.359736       118.6344 
 1895   0.0000       4.365243       118.7843 
 1896   0.0000       4.367760       118.8528 
 1897   0.0000       4.370775       118.9348 
 1898   0.0000       4.374722       119.0422 
 1899   0.0000       4.380452       119.1982 
 1900   0.0000       4.383711       119.2868 
 1901   0.0000       4.387369       119.3864 
 1902   0.0000       4.389388       119.4413 
 1903   0.0000       4.393572       119.5552 
 1904   0.0000       4.399637       119.7202 
 1905   0.0000       4.404587       119.8549 
 1906   0.0000       4.407101       119.9233 
 1907   0.0000       4.410241       120.0088 
 1908   0.0000       4.412403       120.0676 
 1909   0.0000       4.415056       120.1398 
 1910   0.0000       4.420187       120.2794 
 1911   0.0000       4.421220       120.3075 
 1912   0.0000       4.424416       120.3945 
 1913   0.0000       4.427936       120.4903 
 1914   0.0000       4.435527       120.6968 
 1915   0.0000       4.438233       120.7705 
 1916   0.0000       4.441541       120.8605 
 1917   0.0000       4.446441       120.9938 
 1918   0.0000       4.451994       121.1449 
 1919   0.0000       4.455721       121.2463 
 1920   0.0000       4.458578       121.3241 
 1921   0.0000       4.459757       121.3562 
 1922   0.0000       4.468094       121.5830 
 1923   0.0000       4.471348       121.6716 
 1924   0.0000       4.479724       121.8995 
 1925   0.0000       4.480385       121.9175 
 1926   0.0000       4.483448       122.0008 
 1927   0.0000       4.485965       122.0693 
 1928   0.0000       4.492328       122.2425 
 1929   0.0000       4.495525       122.3294 
 1930   0.0000       4.502859       122.5290 
 1931   0.0000       4.509658       122.7140 
 1932   0.0000       4.511928       122.7758 
 1933   0.0000       4.514993       122.8592 
 1934   0.0000       4.519733       122.9882 
 1935   0.0000       4.525982       123.1582 
 1936   0.0000       4.534206       123.3820 
 1937   0.0000       4.535412       123.4148 
 1938   0.0000       4.536529       123.4452 
 1939   0.0000       4.545775       123.6968 
 1940   0.0000       4.551123       123.8424 
 1941   0.0000       4.552236       123.8726 
 1942   0.0000       4.558537       124.0441 
 1943   0.0000       4.560746       124.1042 
 1944   0.0000       4.562576       124.1540 
 1945   0.0000       4.567346       124.2838 
 1946   0.0000       4.574539       124.4795 
 1947   0.0000       4.577451       124.5588 
 1948   0.0000       4.584226       124.7431 
 1949   0.0000       4.587206       124.8242 
 1950   0.0000       4.594507       125.0229 
 1951   0.0000       4.598292       125.1259 
 1952   0.0000       4.599571       125.1607 
 1953   0.0000       4.604175       125.2860 
 1954   0.0000       4.608001       125.3901 
 1955   0.0000       4.612674       125.5172 
 1956   0.0000       4.619586       125.7053 
 1957   0.0000       4.623945       125.8240 
 1958   0.0000       4.632278       126.0507 
 1959   0.0000       4.634468       126.1103 
 1960   0.0000       4.643092       126.3450 
 1961   0.0000       4.649673       126.5240 
 1962   0.0000       4.653586       126.6305 
 1963   0.0000       4.658596       126.7669 
 1964   0.0000       4.659207       126.7835 
 1965   0.0000       4.667467       127.0082 
 1966   0.0000       4.668984       127.0495 
 1967   0.0000       4.672788       127.1530 
 1968   0.0000       4.673816       127.1810 
 1969   0.0000       4.679587       127.3380 
 1970   0.0000       4.684138       127.4619 
 1971   0.0000       4.686029       127.5133 
 1972   0.0000       4.691627       127.6657 
 1973   0.0000       4.699069       127.8682 
 1974   0.0000       4.701792       127.9423 
 1975   0.0000       4.701806       127.9426 
 1976   0.0000       4.705587       128.0455 
 1977   0.0000       4.708842       128.1341 
 1978   0.0000       4.715397       128.3125 
 1979   0.0000       4.718558       128.3985 
 1980   0.0000       4.721568       128.4804 
 1981   0.0000       4.723044       128.5206 
 1982   0.0000       4.726246       128.6077 
 1983   0.0000       4.727353       128.6378 
 1984   0.0000       4.730145       128.7138 
 1985   0.0000       4.734511       128.8326 
 1986   0.0000       4.738098       128.9302 
 1987   0.0000       4.740125       128.9854 
 1988   0.0000       4.741463       129.0218 
 1989   0.0000       4.741978       129.0358 
 1990   0.0000       4.745967       129.1443 
 1991   0.0000       4.746384       129.1557 
 1992   0.0000       4.747643       129.1899 
 1993   0.0000       4.749586       129.2428 
 1994   0.0000       4.753243       129.3423 
 1995   0.0000       4.755868       129.4138 
 1996   0.0000       4.757482       129.4577 
 1997   0.0000       4.763682       129.6264 
 1998   0.0000       4.766981       129.7162 
 1999   0.0000       4.768893       129.7682 
 2000   0.0000       4.771409       129.8366 
 2001   0.0000       4.773918       129.9049 
 2002   0.0000       4.776481       129.9746 
 2003   0.0000       4.778676       130.0344 
 2004   0.0000       4.780293       130.0784 
 2005   0.0000       4.782986       130.1517 
 2006   0.0000       4.784569       130.1948 
 2007   0.0000       4.787340       130.2701 
 2008   0.0000       4.793122       130.4275 
 2009   0.0000       4.795844       130.5015 
 2010   0.0000       4.797795       130.5546 
 2011   0.0000       4.799496       130.6009 
 2012   0.0000       4.803686       130.7149 
 2013   0.0000       4.807315       130.8137 
 2014   0.0000       4.818026       131.1052 
 2015   0.0000       4.818801       131.1262 
 2016   0.0000       4.821346       131.1955 
 2017   0.0000       4.824532       131.2822 
 2018   0.0000       4.830869       131.4546 
 2019   0.0000       4.831527       131.4725 
 2020   0.0000       4.833664       131.5307 
 2021   0.0000       4.840834       131.7258 
 2022   0.0000       4.846205       131.8719 
 2023   0.0000       4.846291       131.8743 
 2024   0.0000       4.848450       131.9330 
 2025   0.0000       4.852820       132.0519 
 2026   0.0000       4.855261       132.1184 
 2027   0.0000       4.855865       132.1348 
 2028   0.0000       4.860599       132.2636 
 2029   0.0000       4.865410       132.3945 
 2030   0.0000       4.867588       132.4538 
 2031   0.0000       4.869214       132.4981 
 2032   0.0000       4.870461       132.5320 
 2033   0.0000       4.871994       132.5737 
 2034   0.0000       4.876109       132.6857 
 2035   0.0000       4.877466       132.7226 
 2036   0.0000       4.878930       132.7624 
 2037   0.0000       4.882391       132.8566 
 2038   0.0000       4.885052       132.9290 
 2039   0.0000       4.887405       132.9930 
 2040   0.0000       4.892260       133.1252 
 2041   0.0000       4.894041       133.1736 
 2042   0.0000       4.896379       133.2372 
 2043   0.0000       4.899933       133.3339 
 2044   0.0000       4.901313       133.3715 
 2045   0.0000       4.905051       133.4732 
 2046   0.0000       4.908802       133.5753 
 2047   0.0000       4.909964       133.6069 
 2048   0.0000       4.913726       133.7093 
 2049   0.0000       4.916713       133.7906 
 2050   0.0000       4.920363       133.8899 
 2051   0.0000       4.922028       133.9352 
 2052   0.0000       4.925963       134.0423 
 2053   0.0000       4.928947       134.1235 
 2054   0.0000       4.932660       134.2245 
 2055   0.0000       4.936344       134.3248 
 2056   0.0000       4.939306       134.4054 
 2057   0.0000       4.940716       134.4437 
 2058   0.0000       4.942258       134.4857 
 2059   0.0000       4.944551       134.5481 
 2060   0.0000       4.949296       134.6772 
 2061   0.0000       4.952497       134.7643 
 2062   0.0000       4.955296       134.8405 
 2063   0.0000       4.958990       134.9410 
 2064   0.0000       4.961471       135.0085 
 2065   0.0000       4.967787       135.1803 
 2066   0.0000       4.969917       135.2383 
 2067   0.0000       4.975159       135.3810 
 2068   0.0000       4.975647       135.3942 
 2069   0.0000       4.977956       135.4571 
 2070   0.0000       4.980704       135.5318 
 2071   0.0000       4.982022       135.5677 
 2072   0.0000       4.986260       135.6830 
 2073   0.0000       4.989770       135.7785 
 2074   0.0000       4.992341       135.8485 
 2075   0.0000       4.995526       135.9352 
 2076   0.0000       5.000171       136.0616 
 2077   0.0000       5.002103       136.1141 
 2078   0.0000       5.004750       136.1862 
 2079   0.0000       5.012627       136.4005 
 2080   0.0000       5.015400       136.4760 
 2081   0.0000       5.022235       136.6620 
 2082   0.0000       5.028266       136.8261 
 2083   0.0000       5.036422       137.0480 
 2084   0.0000       5.038217       137.0968 
 2085   0.0000       5.041283       137.1803 
 2086   0.0000       5.044256       137.2612 
 2087   0.0000       5.047455       137.3482 
 2088   0.0000       5.049862       137.4137 
 2089   0.0000       5.052843       137.4949 
 2090   0.0000       5.056977       137.6073 
 2091   0.0000       5.059407       137.6735 
 2092   0.0000       5.062965       137.7703 
 2093   0.0000       5.066100       137.8556 
 2094   0.0000       5.070038       137.9628 
 2095   0.0000       5.074675       138.0889 
 2096   0.0000       5.075259       138.1048 
 2097   0.0000       5.083785       138.3368 
 2098   0.0000       5.087374       138.4345 
 2099   0.0000       5.090054       138.5074 
 2100   0.0000       5.091478       138.5462 
 2101   0.0000       5.093476       138.6005 
 2102   0.0000       5.096069       138.6711 
 2103   0.0000       5.098272       138.7310 
 2104   0.0000       5.099396       138.7616 
 2105   0.0000       5.103859       138.8831 
 2106   0.0000       5.105710       138.9334 
 2107   0.0000       5.107659       138.9865 
 2108   0.0000       5.112199       139.1100 
 2109   0.0000       5.117742       139.2608 
 2110   0.0000       5.119527       139.3094 
 2111   0.0000       5.123379       139.4142 
 2112   0.0000       5.129509       139.5810 
 2113   0.0000       5.137612       139.8015 
 2114   0.0000       5.141261       139.9008 
 2115   0.0000       5.147175       140.0618 
 2116   0.0000       5.147746       140.0773 
 2117   0.0000       5.149308       140.1198 
 2118   0.0000       5.153317       140.2289 
 2119   0.0000       5.158165       140.3608 
 2120   0.0000       5.166576       140.5897 
 2121   0.0000       5.170791       140.7044 
 2122   0.0000       5.177256       140.8803 
 2123   0.0000       5.180039       140.9560 
 2124   0.0000       5.183117       141.0398 
 2125   0.0000       5.187614       141.1621 
 2126   0.0000       5.188980       141.1993 
 2127   0.0000       5.192288       141.2893 
 2128   0.0000       5.194090       141.3384 
 2129   0.0000       5.199596       141.4882 
 2130   0.0000       5.203613       141.5975 
 2131   0.0000       5.209241       141.7506 
 2132   0.0000       5.211901       141.8230 
 2133   0.0000       5.216257       141.9416 
 2134   0.0000       5.218699       142.0080 
 2135   0.0000       5.221826       142.0931 
 2136   0.0000       5.223509       142.1389 
 2137   0.0000       5.226896       142.2311 
 2138   0.0000       5.234033       142.4253 
 2139   0.0000       5.237067       142.5078 
 2140   0.0000       5.240967       142.6140 
 2141   0.0000       5.253009       142.9416 
 2142   0.0000       5.254137       142.9723 
 2143   0.0000       5.257362       143.0601 
 2144   0.0000       5.260144       143.1358 
 2145   0.0000       5.264911       143.2655 
 2146   0.0000       5.272363       143.4683 
 2147   0.0000       5.275202       143.5456 
 2148   0.0000       5.281928       143.7286 
 2149   0.0000       5.286653       143.8571 
 2150   0.0000       5.292862       144.0261 
 2151   0.0000       5.302703       144.2939 
 2152   0.0000       5.306001       144.3836 
 2153   0.0000       5.309921       144.4903 
 2154   0.0000       5.318194       144.7154 
 2155   0.0000       5.321820       144.8141 
 2156   0.0000       5.329825       145.0319 
 2157   0.0000       5.339410       145.2927 
 2158   0.0000       5.341258       145.3430 
 2159   0.0000       5.345692       145.4637 
 2160   0.0000       5.352068       145.6372 
 2161   0.0000       5.366717       146.0358 
 2162   0.0000       5.370400       146.1360 
 2163   0.0000       5.375095       146.2638 
 2164   0.0000       5.387320       146.5964 
 2165   0.0000       5.389380       146.6525 
 2166   0.0000       5.403754       147.0436 
 2167   0.0000       5.419427       147.4701 
 2168   0.0000       5.433126       147.8429 
 2169   0.0000       5.442887       148.1085 
 2170   0.0000       5.455665       148.4562 
 2171   0.0000       5.460197       148.5795 
 2172   0.0000       5.465855       148.7335 
 2173   0.0000       5.470748       148.8666 
 2174   0.0000       5.479308       149.0995 
 2175   0.0000       5.485693       149.2733 
 2176   0.0000       5.498418       149.6196 
 2177   0.0000       5.505362       149.8085 
 2178   0.0000       5.510200       149.9402 
 2179   0.0000       5.510506       149.9485 
 2180   0.0000       5.529966       150.4780 
 2181   0.0000       5.535137       150.6187 
 2182   0.0000       5.545684       150.9057 
 2183   0.0000       5.558324       151.2497 
 2184   0.0000       5.559331       151.2771 
 2185   0.0000       5.561972       151.3489 
 2186   0.0000       5.578933       151.8105 
 2187   0.0000       5.595195       152.2530 
 2188   0.0000       5.607064       152.5760 
 2189   0.0000       5.620845       152.9510 
 2190   0.0000       5.623079       153.0118 
 2191   0.0000       5.632862       153.2780 
 2192   0.0000       5.650711       153.7637 
 2193   0.0000       5.666877       154.2036 
 2194   0.0000       5.680051       154.5620 
 2195   0.0000       5.688664       154.7964 
 2196   0.0000       5.697711       155.0426 
 2197   0.0000       5.700583       155.1207 
 2198   0.0000       5.709580       155.3656 
 2199   0.0000       5.716561       155.5555 
 2200   0.0000       5.721738       155.6964 
 2201   0.0000       5.727677       155.8580 
 2202   0.0000       5.731755       155.9690 
 2203   0.0000       5.748894       156.4353 
 2204   0.0000       5.752543       156.5347 
 2205   0.0000       5.756425       156.6403 
 2206   0.0000       5.767991       156.9550 
 2207   0.0000       5.775129       157.1493 
 2208   0.0000       5.784613       157.4073 
 2209   0.0000       5.789893       157.5510 
 2210   0.0000       5.795641       157.7074 
 2211   0.0000       5.803387       157.9182 
 2212   0.0000       5.805236       157.9685 
 2213   0.0000       5.815232       158.2405 
 2214   0.0000       5.826363       158.5434 
 2215   0.0000       5.827525       158.5750 
 2216   0.0000       5.834554       158.7663 
 2217   0.0000       5.848753       159.1527 
 2218   0.0000       5.861223       159.4920 
 2219   0.0000       5.872174       159.7900 
 2220   0.0000       5.881802       160.0520 
 2221   0.0000       5.888431       160.2323 
 2222   0.0000       5.891897       160.3267 
 2223   0.0000       5.897731       160.4854 
 2224   0.0000       5.905742       160.7034 
 2225   0.0000       5.913807       160.9229 
 2226   0.0000       5.922463       161.1584 
 2227   0.0000       5.939803       161.6303 
 2228   0.0000       5.946030       161.7997 
 2229   0.0000       5.949426       161.8921 
 2230   0.0000       5.951160       161.9393 
 2231   0.0000       5.962988       162.2611 
 2232   0.0000       5.969548       162.4397 
 2233   0.0000       5.975999       162.6152 
 2234   0.0000       5.980357       162.7338 
 2235   0.0000       5.983895       162.8301 
 2236   0.0000       5.991805       163.0453 
 2237   0.0000       5.993876       163.1017 
 2238   0.0000       5.998219       163.2198 
 2239   0.0000       6.005966       163.4306 
 2240   0.0000       6.008329       163.4949 
 2241   0.0000       6.015731       163.6964 
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 2243   0.0000       6.024235       163.9278 
 2244   0.0000       6.031407       164.1229 
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 2246   0.0000       6.040822       164.3791 
 2247   0.0000       6.044883       164.4896 
 2248   0.0000       6.047354       164.5569 
 2249   0.0000       6.054631       164.7549 
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 2251   0.0000       6.063821       165.0050 
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 2254   0.0000       6.083970       165.5532 
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 2256   0.0000       6.091284       165.7523 
 2257   0.0000       6.097939       165.9333 
 2258   0.0000       6.102704       166.0630 
 2259   0.0000       6.106380       166.1630 
 2260   0.0000       6.111198       166.2942 
 2261   0.0000       6.116969       166.4512 
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 2263   0.0000       6.125091       166.6722 
 2264   0.0000       6.128437       166.7632 
 2265   0.0000       6.131946       166.8587 
 2266   0.0000       6.137251       167.0031 
 2267   0.0000       6.138120       167.0267 
 2268   0.0000       6.139873       167.0744 
 2269   0.0000       6.141449       167.1173 
 2270   0.0000       6.144764       167.2075 
 2271   0.0000       6.152452       167.4167 
 2272   0.0000       6.157683       167.5591 
 2273   0.0000       6.163518       167.7178 
 2274   0.0000       6.175645       168.0478 
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 2276   0.0000       6.185171       168.3071 
 2277   0.0000       6.188446       168.3962 
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 2280   0.0000       6.203258       168.7992 
 2281   0.0000       6.208393       168.9390 
 2282   0.0000       6.212847       169.0601 
 2283   0.0000       6.217440       169.1851 
 2284   0.0000       6.217679       169.1917 
 2285   0.0000       6.223834       169.3591 
 2286   0.0000       6.227531       169.4597 
 2287   0.0000       6.232945       169.6071 
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 2292   0.0000       6.260161       170.3477 
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 2294   0.0000       6.269636       170.6055 
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 2297   0.0000       6.306743       171.6152 
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 2299   0.0000       6.319909       171.9735 
 2300   0.0000       6.323485       172.0708 
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 2303   0.0000       6.340659       172.5381 
 2304   0.0000       6.348179       172.7427 
 2305   0.0000       6.355961       172.9545 
 2306   0.0000       6.359247       173.0439 
 2307   0.0000       6.365241       173.2070 
 2308   0.0000       6.366837       173.2505 
 2309   0.0000       6.371438       173.3756 
 2310   0.0000       6.377310       173.5354 
 2311   0.0000       6.379641       173.5989 
 2312   0.0000       6.394339       173.9988 
 2313   0.0000       6.395909       174.0415 
 2314   0.0000       6.398215       174.1043 
 2315   0.0000       6.405735       174.3089 
 2316   0.0000       6.410591       174.4410 
 2317   0.0000       6.419724       174.6896 
 2318   0.0000       6.432416       175.0349 
 2319   0.0000       6.433844       175.0738 
 2320   0.0000       6.439073       175.2161 
 2321   0.0000       6.442226       175.3019 
 2322   0.0000       6.446104       175.4074 
 2323   0.0000       6.456015       175.6771 
 2324   0.0000       6.459002       175.7584 
 2325   0.0000       6.462211       175.8457 
 2326   0.0000       6.468094       176.0058 
 2327   0.0000       6.471694       176.1037 
 2328   0.0000       6.474531       176.1809 
 2329   0.0000       6.485072       176.4678 
 2330   0.0000       6.486996       176.5201 
 2331   0.0000       6.489491       176.5880 
 2332   0.0000       6.491152       176.6332 
 2333   0.0000       6.499313       176.8553 
 2334   0.0000       6.509684       177.1375 
 2335   0.0000       6.517663       177.3546 
 2336   0.0000       6.519838       177.4138 
 2337   0.0000       6.523065       177.5016 
 2338   0.0000       6.526916       177.6064 
 2339   0.0000       6.535219       177.8324 
 2340   0.0000       6.539308       177.9436 
 2341   0.0000       6.545450       178.1107 
 2342   0.0000       6.548673       178.1984 
 2343   0.0000       6.550841       178.2574 
 2344   0.0000       6.553171       178.3208 
 2345   0.0000       6.558068       178.4541 
 2346   0.0000       6.563114       178.5914 
 2347   0.0000       6.565029       178.6435 
 2348   0.0000       6.573846       178.8834 
 2349   0.0000       6.579847       179.0467 
 2350   0.0000       6.581153       179.0823 
 2351   0.0000       6.584241       179.1663 
 2352   0.0000       6.590908       179.3477 
 2353   0.0000       6.591772       179.3712 
 2354   0.0000       6.598481       179.5538 
 2355   0.0000       6.600885       179.6192 
 2356   0.0000       6.603465       179.6894 
 2357   0.0000       6.604543       179.7188 
 2358   0.0000       6.606024       179.7591 
 2359   0.0000       6.608070       179.8147 
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 2361   0.0000       6.612157       179.9259 
 2362   0.0000       6.615617       180.0201 
 2363   0.0000       6.615898       180.0277 
 2364   0.0000       6.619008       180.1124 
 2365   0.0000       6.620411       180.1506 
 2366   0.0000       6.622688       180.2125 
 2367   0.0000       6.624854       180.2714 
 2368   0.0000       6.627344       180.3392 
 2369   0.0000       6.629452       180.3966 
 2370   0.0000       6.630279       180.4191 
 2371   0.0000       6.631986       180.4655 
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 2373   0.0000       6.634709       180.5396 
 2374   0.0000       6.638087       180.6315 
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 2376   0.0000       6.642374       180.7482 
 2377   0.0000       6.644487       180.8057 
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 2522   0.0000       7.001167       190.5114 
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 2647   0.0000       8.178655       222.5525 
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 2669   0.0000       8.428517       229.3516 
 2670   0.0000       8.438312       229.6181 
 2671   0.0000       8.449318       229.9176 
 2672   0.0000       8.484271       230.8688 
 2673   0.0000      12.693855       345.4173 
 2674   0.0000      12.907125       351.2207 
 2675   0.0000      13.101345       356.5057 
 2676   0.0000      13.244132       360.3911 
 2677   0.0000      13.281554       361.4095 
 2678   0.0000      13.311725       362.2304 
 2679   0.0000      13.425961       365.3390 
 2680   0.0000      13.430338       365.4581 
 2681   0.0000      13.521307       367.9335 
 2682   0.0000      13.866126       377.3165 
 2683   0.0000      13.911161       378.5419 
 2684   0.0000      13.964768       380.0007 
 2685   0.0000      14.121476       384.2649 
 2686   0.0000      14.146262       384.9394 
 2687   0.0000      14.178357       385.8127 
 2688   0.0000      14.221393       386.9838 
 2689   0.0000      14.275581       388.4583 
 2690   0.0000      14.308919       389.3655 
 2691   0.0000      14.346621       390.3914 
 2692   0.0000      14.406609       392.0238 
 2693   0.0000      14.462785       393.5524 
 2694   0.0000      14.501385       394.6027 
 2695   0.0000      14.565635       396.3511 
 2696   0.0000      14.644984       398.5103 
 2697   0.0000      14.663968       399.0268 
 2698   0.0000      14.702265       400.0690 
 2699   0.0000      14.745913       401.2567 
 2700   0.0000      14.781045       402.2127 
 2701   0.0000      14.982603       407.6974 
 2702   0.0000      15.125090       411.5746 
 2703   0.0000      15.253383       415.0657 
 2704   0.0000      15.389870       418.7796 
 2705   0.0000      15.638180       425.5365 
 2706   0.0000      16.241888       441.9642 
 2707   0.0000      16.479024       448.4170 
 2708   0.0000      17.022937       463.2177 
 2709   0.0000      18.009285       490.0576 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.188748
   1 H :    0.197855
   2 H :    0.258261
   3 C :   -0.268520
   4 H :    0.131069
   5 H :    0.174473
   6 C :   -0.644154
   7 H :    0.262371
   8 H :    0.186310
   9 C :   -0.051798
  10 H :    0.232868
  11 H :    0.155543
  12 O :   -0.640882
  13 H :    0.342503
  14 O :   -0.447830
  15 H :    0.207231
  16 O :   -0.510915
  17 H :    0.217123
  18 H :    0.261193
  19 O :   -0.501196
  20 H :    0.235118
  21 H :    0.293269
  22 O :   -0.587636
  23 H :    0.331798
  24 H :    0.297220
  25 O :   -0.598147
  26 H :    0.266681
  27 H :    0.326034
  28 O :   -0.504065
  29 H :    0.252750
  30 H :    0.267578
  31 O :   -0.465831
  32 H :    0.298125
  33 H :    0.194849
  34 O :   -0.324214
  35 H :    0.198944
  36 H :    0.186632
  37 O :   -0.578926
  38 H :    0.250774
  39 H :    0.340435
  40 O :   -0.578772
  41 H :    0.264964
  42 H :    0.285852
  43 O :   -0.549325
  44 H :    0.270987
  45 H :    0.276761
  46 O :   -0.526042
  47 H :    0.287900
  48 H :    0.228627
  49 O :   -0.490650
  50 H :    0.221083
  51 H :    0.288815
  52 O :   -0.481399
  53 H :    0.251970
  54 H :    0.269623
  55 O :   -0.542846
  56 H :    0.220786
  57 H :    0.307893
  58 O :   -0.611255
  59 H :    0.324498
  60 H :    0.290535
  61 O :   -0.520698
  62 H :    0.249163
  63 H :    0.273870
  64 O :   -0.540326
  65 H :    0.325133
  66 H :    0.215643
  67 O :   -0.532711
  68 H :    0.250727
  69 H :    0.284622
  70 O :   -0.647370
  71 H :    0.288061
  72 H :    0.353304
  73 O :   -0.423347
  74 H :    0.201379
  75 H :    0.234318
  76 O :   -0.519486
  77 H :    0.311030
  78 H :    0.224411
  79 O :   -0.550215
  80 H :    0.321365
  81 H :    0.257668
  82 O :   -0.496268
  83 H :    0.247437
  84 H :    0.289809
  85 O :   -0.567119
  86 H :    0.259318
  87 H :    0.261445
  88 O :   -0.564617
  89 H :    0.353644
  90 H :    0.247048
  91 O :   -0.594506
  92 H :    0.313978
  93 H :    0.241336
  94 O :   -0.483313
  95 H :    0.269548
  96 H :    0.194984
  97 O :   -0.632358
  98 H :    0.341490
  99 H :    0.281627
 100 O :   -0.508254
 101 H :    0.261997
 102 H :    0.253209
 103 O :   -0.526133
 104 H :    0.274290
 105 H :    0.240090
 106 O :   -0.715242
 107 H :    0.294990
 108 H :    0.340882
 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
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.642644
   1 H :    0.189744
   2 H :    0.173484
   3 C :   -0.405854
   4 H :    0.181677
   5 H :    0.168496
   6 C :   -0.424839
   7 H :    0.174065
   8 H :    0.158746
   9 C :   -0.739802
  10 H :    0.162774
  11 H :    0.152674
  12 O :    0.276843
  13 H :   -0.047563
  14 O :    0.252169
  15 H :   -0.031368
  16 O :    0.266687
  17 H :   -0.163483
  18 H :   -0.104108
  19 O :    0.307201
  20 H :   -0.109455
  21 H :   -0.114760
  22 O :    0.249861
  23 H :   -0.111771
  24 H :   -0.083291
  25 O :    0.237179
  26 H :   -0.115419
  27 H :   -0.088719
  28 O :    0.180927
  29 H :   -0.092814
  30 H :   -0.075682
  31 O :    0.288194
  32 H :   -0.105608
  33 H :   -0.118360
  34 O :    0.366942
  35 H :   -0.105037
  36 H :   -0.093618
  37 O :    0.178194
  38 H :   -0.114498
  39 H :   -0.036472
  40 O :    0.195414
  41 H :   -0.110923
  42 H :   -0.149607
  43 O :    0.289515
  44 H :   -0.092513
  45 H :   -0.169133
  46 O :    0.273008
  47 H :   -0.100075
  48 H :   -0.149414
  49 O :    0.261976
  50 H :   -0.077808
  51 H :   -0.111809
  52 O :    0.315449
  53 H :   -0.160471
  54 H :   -0.053135
  55 O :    0.240505
  56 H :   -0.153021
  57 H :   -0.139421
  58 O :    0.284967
  59 H :   -0.077924
  60 H :   -0.172771
  61 O :    0.168226
  62 H :   -0.114138
  63 H :   -0.068278
  64 O :    0.288970
  65 H :   -0.139216
  66 H :   -0.133158
  67 O :    0.318108
  68 H :   -0.156059
  69 H :   -0.157528
  70 O :    0.187905
  71 H :   -0.168881
  72 H :   -0.057680
  73 O :    0.265985
  74 H :   -0.083485
  75 H :   -0.138454
  76 O :    0.276506
  77 H :   -0.028825
  78 H :   -0.189789
  79 O :    0.317080
  80 H :   -0.076396
  81 H :   -0.158391
  82 O :    0.196794
  83 H :   -0.053812
  84 H :   -0.084027
  85 O :    0.244683
  86 H :   -0.165094
  87 H :   -0.219832
  88 O :    0.206408
  89 H :   -0.043495
  90 H :   -0.115527
  91 O :    0.149027
  92 H :   -0.193918
  93 H :   -0.088637
  94 O :    0.256928
  95 H :   -0.162673
  96 H :   -0.111065
  97 O :    0.192490
  98 H :   -0.079314
  99 H :   -0.160594
 100 O :    0.244254
 101 H :   -0.114439
 102 H :   -0.110050
 103 O :    0.289074
 104 H :   -0.120750
 105 H :   -0.199548
 106 O :    0.201219
 107 H :   -0.181465
 108 H :   -0.112640
 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
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 118 Q :    0.664500
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 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
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 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
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 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
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 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
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 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
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 148 Q :    0.664500
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 225 Q :   -1.329000
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 435 Q :   -1.329000
 436 Q :    0.664500
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 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
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 444 Q :   -1.329000
 445 Q :    0.664500
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 495 Q :   -1.329000
 496 Q :    0.664500
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 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
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 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
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 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
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 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
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 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
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 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
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 608 Q :    0.664500
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 614 Q :    0.664500
 615 Q :   -1.329000
 616 Q :    0.664500
 617 Q :    0.664500
 618 Q :   -1.329000
 619 Q :    0.664500
 620 Q :    0.664500
 621 Q :   -1.329000
 622 Q :    0.664500
 623 Q :    0.664500
 624 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.597253  s :     2.597253
      pz      :     0.930881  p :     2.542247
      px      :     0.888189
      py      :     0.723177
      dz2     :     0.198186  d :     1.029524
      dxz     :     0.180047
      dyz     :     0.269254
      dx2y2   :     0.181950
      dxy     :     0.200086
      f0      :     0.082766  f :     0.473621
      f+1     :     0.043043
      f-1     :     0.082763
      f+2     :     0.075254
      f-2     :     0.044538
      f+3     :     0.090052
      f-3     :     0.055205
  1 H s       :     0.662028  s :     0.662028
      pz      :     0.037794  p :     0.126218
      px      :     0.058350
      py      :     0.030074
      dz2     :     0.003719  d :     0.022010
      dxz     :     0.005903
      dyz     :     0.002003
      dx2y2   :     0.005310
      dxy     :     0.005075
  2 H s       :     0.653823  s :     0.653823
      pz      :     0.047051  p :     0.146460
      px      :     0.066367
      py      :     0.033042
      dz2     :     0.005183  d :     0.026233
      dxz     :     0.007381
      dyz     :     0.002223
      dx2y2   :     0.006249
      dxy     :     0.005197
  3 C s       :     2.576032  s :     2.576032
      pz      :     0.873536  p :     2.614310
      px      :     0.873741
      py      :     0.867033
      dz2     :     0.186756  d :     0.866395
      dxz     :     0.180641
      dyz     :     0.185212
      dx2y2   :     0.158830
      dxy     :     0.154958
      f0      :     0.056560  f :     0.349117
      f+1     :     0.082769
      f-1     :     0.040732
      f+2     :     0.038933
      f-2     :     0.042677
      f+3     :     0.050662
      f-3     :     0.036785
  4 H s       :     0.643977  s :     0.643977
      pz      :     0.048394  p :     0.147143
      px      :     0.035104
      py      :     0.063644
      dz2     :     0.006242  d :     0.027203
      dxz     :     0.001926
      dyz     :     0.007920
      dx2y2   :     0.004802
      dxy     :     0.006313
  5 H s       :     0.650821  s :     0.650821
      pz      :     0.042727  p :     0.152589
      px      :     0.064254
      py      :     0.045608
      dz2     :     0.003161  d :     0.028094
      dxz     :     0.005831
      dyz     :     0.003065
      dx2y2   :     0.007990
      dxy     :     0.008046
  6 C s       :     2.557684  s :     2.557684
      pz      :     0.850911  p :     2.607795
      px      :     0.905753
      py      :     0.851131
      dz2     :     0.154981  d :     0.890394
      dxz     :     0.140138
      dyz     :     0.148115
      dx2y2   :     0.238894
      dxy     :     0.208266
      f0      :     0.040372  f :     0.368965
      f+1     :     0.054591
      f-1     :     0.025525
      f+2     :     0.032940
      f-2     :     0.059638
      f+3     :     0.099688
      f-3     :     0.056212
  7 H s       :     0.636304  s :     0.636304
      pz      :     0.050356  p :     0.159515
      px      :     0.045369
      py      :     0.063790
      dz2     :     0.007312  d :     0.030115
      dxz     :     0.002847
      dyz     :     0.007296
      dx2y2   :     0.005126
      dxy     :     0.007534
  8 H s       :     0.653329  s :     0.653329
      pz      :     0.070272  p :     0.157247
      px      :     0.042284
      py      :     0.044692
      dz2     :     0.010236  d :     0.030678
      dxz     :     0.008548
      dyz     :     0.009781
      dx2y2   :     0.000648
      dxy     :     0.001466
  9 C s       :     2.558596  s :     2.558596
      pz      :     0.817634  p :     2.544140
      px      :     0.907176
      py      :     0.819330
      dz2     :     0.252718  d :     1.125392
      dxz     :     0.158590
      dyz     :     0.188860
      dx2y2   :     0.220339
      dxy     :     0.304885
      f0      :     0.049987  f :     0.511674
      f+1     :     0.047096
      f-1     :     0.087102
      f+2     :     0.075808
      f-2     :     0.081573
      f+3     :     0.097945
      f-3     :     0.072163
 10 H s       :     0.656762  s :     0.656762
      pz      :     0.070501  p :     0.151404
      px      :     0.040039
      py      :     0.040865
      dz2     :     0.009923  d :     0.029059
      dxz     :     0.007972
      dyz     :     0.008163
      dx2y2   :     0.000982
      dxy     :     0.002019
 11 H s       :     0.668618  s :     0.668618
      pz      :     0.036569  p :     0.150492
      px      :     0.055400
      py      :     0.058523
      dz2     :     0.002927  d :     0.028216
      dxz     :     0.002941
      dyz     :     0.005495
      dx2y2   :     0.008594
      dxy     :     0.008259
 12 O s       :     3.117382  s :     3.117382
      pz      :     1.245627  p :     4.202178
      px      :     1.541171
      py      :     1.415379
      dz2     :     0.120255  d :     0.327552
      dxz     :     0.025797
      dyz     :     0.062693
      dx2y2   :     0.052059
      dxy     :     0.066747
      f0      :     0.011276  f :     0.076046
      f+1     :     0.002373
      f-1     :     0.023354
      f+2     :     0.010377
      f-2     :     0.011155
      f+3     :     0.008922
      f-3     :     0.008589
 13 H s       :     0.527730  s :     0.527730
      pz      :     0.262452  p :     0.433771
      px      :     0.084530
      py      :     0.086789
      dz2     :     0.029817  d :     0.086062
      dxz     :     0.025366
      dyz     :     0.025988
      dx2y2   :     0.002005
      dxy     :     0.002887
 14 O s       :     3.123485  s :     3.123485
      pz      :     1.518648  p :     4.213824
      px      :     1.393882
      py      :     1.301293
      dz2     :     0.043226  d :     0.339891
      dxz     :     0.030318
      dyz     :     0.085083
      dx2y2   :     0.072260
      dxy     :     0.109004
      f0      :     0.008066  f :     0.070631
      f+1     :     0.005411
      f-1     :     0.008187
      f+2     :     0.014321
      f-2     :     0.002999
      f+3     :     0.020015
      f-3     :     0.011632
 15 H s       :     0.555533  s :     0.555533
      pz      :     0.102430  p :     0.380560
      px      :     0.194333
      py      :     0.083797
      dz2     :     0.012649  d :     0.095275
      dxz     :     0.027203
      dyz     :     0.008030
      dx2y2   :     0.026238
      dxy     :     0.021155
 16 O s       :     3.183111  s :     3.183111
      pz      :     1.428077  p :     4.423140
      px      :     1.438316
      py      :     1.556747
      dz2     :     0.013321  d :     0.106588
      dxz     :     0.032523
      dyz     :     0.024382
      dx2y2   :     0.032849
      dxy     :     0.003513
      f0      :     0.003191  f :     0.020474
      f+1     :     0.001395
      f-1     :     0.002493
      f+2     :     0.007264
      f-2     :     0.001772
      f+3     :     0.002449
      f-3     :     0.001910
 17 H s       :     0.636940  s :     0.636940
      pz      :     0.140536  p :     0.419234
      px      :     0.101079
      py      :     0.177619
      dz2     :     0.029664  d :     0.107309
      dxz     :     0.017329
      dyz     :     0.025790
      dx2y2   :     0.017886
      dxy     :     0.016640
 18 H s       :     0.594246  s :     0.594246
      pz      :     0.152138  p :     0.416233
      px      :     0.168152
      py      :     0.095944
      dz2     :     0.021796  d :     0.093629
      dxz     :     0.022136
      dyz     :     0.011059
      dx2y2   :     0.019207
      dxy     :     0.019431
 19 O s       :     3.166889  s :     3.166889
      pz      :     1.429234  p :     4.381908
      px      :     1.435031
      py      :     1.517643
      dz2     :     0.028608  d :     0.122046
      dxz     :     0.020581
      dyz     :     0.020462
      dx2y2   :     0.022612
      dxy     :     0.029784
      f0      :     0.003287  f :     0.021956
      f+1     :     0.003219
      f-1     :     0.003995
      f+2     :     0.003857
      f-2     :     0.002050
      f+3     :     0.001596
      f-3     :     0.003953
 20 H s       :     0.621706  s :     0.621706
      pz      :     0.090956  p :     0.386249
      px      :     0.171790
      py      :     0.123503
      dz2     :     0.012141  d :     0.101500
      dxz     :     0.022328
      dyz     :     0.007758
      dx2y2   :     0.032282
      dxy     :     0.026991
 21 H s       :     0.613335  s :     0.613335
      pz      :     0.190661  p :     0.401430
      px      :     0.094112
      py      :     0.116657
      dz2     :     0.034171  d :     0.099994
      dxz     :     0.024196
      dyz     :     0.027138
      dx2y2   :     0.006629
      dxy     :     0.007861
 22 O s       :     3.190957  s :     3.190957
      pz      :     1.414310  p :     4.401696
      px      :     1.494153
      py      :     1.493233
      dz2     :     0.010644  d :     0.133572
      dxz     :     0.037541
      dyz     :     0.035139
      dx2y2   :     0.025531
      dxy     :     0.024717
      f0      :     0.003262  f :     0.023914
      f+1     :     0.002894
      f-1     :     0.000881
      f+2     :     0.005963
      f-2     :     0.005757
      f+3     :     0.003739
      f-3     :     0.001418
 23 H s       :     0.591805  s :     0.591805
      pz      :     0.136361  p :     0.426703
      px      :     0.101956
      py      :     0.188386
      dz2     :     0.020714  d :     0.093263
      dxz     :     0.015125
      dyz     :     0.020964
      dx2y2   :     0.018157
      dxy     :     0.018303
 24 H s       :     0.597542  s :     0.597542
      pz      :     0.155760  p :     0.395826
      px      :     0.153010
      py      :     0.087056
      dz2     :     0.022969  d :     0.089923
      dxz     :     0.024236
      dyz     :     0.013272
      dx2y2   :     0.015424
      dxy     :     0.014023
 25 O s       :     3.195284  s :     3.195284
      pz      :     1.611667  p :     4.433002
      px      :     1.379037
      py      :     1.442298
      dz2     :     0.026013  d :     0.114242
      dxz     :     0.010312
      dyz     :     0.012585
      dx2y2   :     0.040930
      dxy     :     0.024402
      f0      :     0.002124  f :     0.020293
      f+1     :     0.002653
      f-1     :     0.001270
      f+2     :     0.002419
      f-2     :     0.001326
      f+3     :     0.006065
      f-3     :     0.004437
 26 H s       :     0.613749  s :     0.613749
      pz      :     0.105801  p :     0.406033
      px      :     0.208772
      py      :     0.091460
      dz2     :     0.008400  d :     0.095638
      dxz     :     0.032469
      dyz     :     0.000769
      dx2y2   :     0.026656
      dxy     :     0.027344
 27 H s       :     0.596279  s :     0.596279
      pz      :     0.111866  p :     0.400839
      px      :     0.078800
      py      :     0.210172
      dz2     :     0.012687  d :     0.091601
      dxz     :     0.004093
      dyz     :     0.028547
      dx2y2   :     0.025505
      dxy     :     0.020769
 28 O s       :     3.223638  s :     3.223638
      pz      :     1.615070  p :     4.480865
      px      :     1.492339
      py      :     1.373456
      dz2     :     0.011155  d :     0.094202
      dxz     :     0.025117
      dyz     :     0.013592
      dx2y2   :     0.029448
      dxy     :     0.014891
      f0      :     0.001770  f :     0.020368
      f+1     :     0.000866
      f-1     :     0.002540
      f+2     :     0.002917
      f-2     :     0.002429
      f+3     :     0.004210
      f-3     :     0.005635
 29 H s       :     0.610024  s :     0.610024
      pz      :     0.104124  p :     0.387602
      px      :     0.102053
      py      :     0.181425
      dz2     :     0.010301  d :     0.095188
      dxz     :     0.002340
      dyz     :     0.030088
      dx2y2   :     0.023163
      dxy     :     0.029296
 30 H s       :     0.603274  s :     0.603274
      pz      :     0.125792  p :     0.382737
      px      :     0.180174
      py      :     0.076772
      dz2     :     0.016085  d :     0.089670
      dxz     :     0.024728
      dyz     :     0.006567
      dx2y2   :     0.023659
      dxy     :     0.018632
 31 O s       :     3.170386  s :     3.170386
      pz      :     1.440701  p :     4.422846
      px      :     1.397583
      py      :     1.584562
      dz2     :     0.028267  d :     0.100013
      dxz     :     0.022692
      dyz     :     0.016103
      dx2y2   :     0.012848
      dxy     :     0.020103
      f0      :     0.001600  f :     0.018561
      f+1     :     0.005170
      f-1     :     0.003466
      f+2     :     0.000260
      f-2     :     0.003156
      f+3     :     0.000566
      f-3     :     0.004344
 32 H s       :     0.606930  s :     0.606930
      pz      :     0.087323  p :     0.401948
      px      :     0.179233
      py      :     0.135392
      dz2     :     0.010324  d :     0.096730
      dxz     :     0.021936
      dyz     :     0.006627
      dx2y2   :     0.028937
      dxy     :     0.028906
 33 H s       :     0.632914  s :     0.632914
      pz      :     0.164422  p :     0.382365
      px      :     0.096309
      py      :     0.121634
      dz2     :     0.035219  d :     0.103080
      dxz     :     0.023141
      dyz     :     0.027346
      dx2y2   :     0.008155
      dxy     :     0.009220
 34 O s       :     3.167709  s :     3.167709
      pz      :     1.518149  p :     4.322072
      px      :     1.360047
      py      :     1.443876
      dz2     :     0.043044  d :     0.118641
      dxz     :     0.011705
      dyz     :     0.008323
      dx2y2   :     0.035542
      dxy     :     0.020028
      f0      :     0.006040  f :     0.024635
      f+1     :     0.001065
      f-1     :     0.001606
      f+2     :     0.003703
      f-2     :     0.001822
      f+3     :     0.006635
      f-3     :     0.003764
 35 H s       :     0.612839  s :     0.612839
      pz      :     0.116646  p :     0.386979
      px      :     0.162174
      py      :     0.108158
      dz2     :     0.015059  d :     0.105219
      dxz     :     0.032295
      dyz     :     0.004233
      dx2y2   :     0.021423
      dxy     :     0.032209
 36 H s       :     0.616487  s :     0.616487
      pz      :     0.112797  p :     0.374588
      px      :     0.092850
      py      :     0.168941
      dz2     :     0.011968  d :     0.102542
      dxz     :     0.006592
      dyz     :     0.029050
      dx2y2   :     0.031225
      dxy     :     0.023708
 37 O s       :     3.233423  s :     3.233423
      pz      :     1.549187  p :     4.508679
      px      :     1.438917
      py      :     1.520575
      dz2     :     0.005477  d :     0.061962
      dxz     :     0.023980
      dyz     :     0.008902
      dx2y2   :     0.009426
      dxy     :     0.014176
      f0      :     0.002155  f :     0.017742
      f+1     :     0.003899
      f-1     :     0.000604
      f+2     :     0.003523
      f-2     :     0.004652
      f+3     :     0.002798
      f-3     :     0.000111
 38 H s       :     0.625719  s :     0.625719
      pz      :     0.131039  p :     0.387074
      px      :     0.109395
      py      :     0.146640
      dz2     :     0.015887  d :     0.101704
      dxz     :     0.015350
      dyz     :     0.022821
      dx2y2   :     0.028592
      dxy     :     0.019054
 39 H s       :     0.596628  s :     0.596628
      pz      :     0.142248  p :     0.349701
      px      :     0.118357
      py      :     0.089096
      dz2     :     0.024631  d :     0.090143
      dxz     :     0.024238
      dyz     :     0.013860
      dx2y2   :     0.013143
      dxy     :     0.014270
 40 O s       :     3.206871  s :     3.206871
      pz      :     1.497269  p :     4.514941
      px      :     1.460168
      py      :     1.557504
      dz2     :     0.011547  d :     0.064746
      dxz     :     0.018049
      dyz     :     0.009105
      dx2y2   :     0.002310
      dxy     :     0.023736
      f0      :     0.000602  f :     0.018027
      f+1     :     0.003431
      f-1     :     0.003703
      f+2     :     0.000489
      f-2     :     0.004509
      f+3     :     0.002993
      f-3     :     0.002299
 41 H s       :     0.627821  s :     0.627821
      pz      :     0.150939  p :     0.382040
      px      :     0.109068
      py      :     0.122033
      dz2     :     0.032103  d :     0.101062
      dxz     :     0.020938
      dyz     :     0.023387
      dx2y2   :     0.011349
      dxy     :     0.013286
 42 H s       :     0.617083  s :     0.617083
      pz      :     0.109561  p :     0.430799
      px      :     0.152332
      py      :     0.168906
      dz2     :     0.011657  d :     0.101726
      dxz     :     0.016052
      dyz     :     0.015971
      dx2y2   :     0.032873
      dxy     :     0.025172
 43 O s       :     3.174252  s :     3.174252
      pz      :     1.547879  p :     4.403716
      px      :     1.299518
      py      :     1.556319
      dz2     :     0.011502  d :     0.110943
      dxz     :     0.031158
      dyz     :     0.018362
      dx2y2   :     0.014488
      dxy     :     0.035434
      f0      :     0.002603  f :     0.021574
      f+1     :     0.001792
      f-1     :     0.001969
      f+2     :     0.003282
      f-2     :     0.006603
      f+3     :     0.000856
      f-3     :     0.004469
 44 H s       :     0.614959  s :     0.614959
      pz      :     0.124358  p :     0.376772
      px      :     0.119351
      py      :     0.133063
      dz2     :     0.014457  d :     0.100781
      dxz     :     0.023921
      dyz     :     0.012533
      dx2y2   :     0.025916
      dxy     :     0.023955
 45 H s       :     0.596506  s :     0.596506
      pz      :     0.161337  p :     0.470059
      px      :     0.181035
      py      :     0.127687
      dz2     :     0.022238  d :     0.102569
      dxz     :     0.024734
      dyz     :     0.012998
      dx2y2   :     0.019189
      dxy     :     0.023408
 46 O s       :     3.173719  s :     3.173719
      pz      :     1.559296  p :     4.426083
      px      :     1.355443
      py      :     1.511344
      dz2     :     0.018247  d :     0.109656
      dxz     :     0.019216
      dyz     :     0.013046
      dx2y2   :     0.007382
      dxy     :     0.051766
      f0      :     0.001100  f :     0.017534
      f+1     :     0.002353
      f-1     :     0.001912
      f+2     :     0.000626
      f-2     :     0.004058
      f+3     :     0.003265
      f-3     :     0.004220
 47 H s       :     0.611153  s :     0.611153
      pz      :     0.098858  p :     0.394585
      px      :     0.139966
      py      :     0.155761
      dz2     :     0.009728  d :     0.094337
      dxz     :     0.017181
      dyz     :     0.014042
      dx2y2   :     0.028165
      dxy     :     0.025221
 48 H s       :     0.633818  s :     0.633818
      pz      :     0.146770  p :     0.406081
      px      :     0.124798
      py      :     0.134514
      dz2     :     0.027425  d :     0.109515
      dxz     :     0.020998
      dyz     :     0.017894
      dx2y2   :     0.020136
      dxy     :     0.023063
 49 O s       :     3.202649  s :     3.202649
      pz      :     1.525613  p :     4.415595
      px      :     1.618530
      py      :     1.271452
      dz2     :     0.017933  d :     0.097935
      dxz     :     0.019333
      dyz     :     0.032979
      dx2y2   :     0.010854
      dxy     :     0.016835
      f0      :     0.003996  f :     0.021844
      f+1     :     0.002456
      f-1     :     0.001335
      f+2     :     0.004456
      f-2     :     0.005751
      f+3     :     0.003793
      f-3     :     0.000058
 50 H s       :     0.631505  s :     0.631505
      pz      :     0.121994  p :     0.353843
      px      :     0.119913
      py      :     0.111936
      dz2     :     0.015491  d :     0.092460
      dxz     :     0.010481
      dyz     :     0.024330
      dx2y2   :     0.019282
      dxy     :     0.022876
 51 H s       :     0.626480  s :     0.626480
      pz      :     0.133177  p :     0.383696
      px      :     0.126004
      py      :     0.124514
      dz2     :     0.018239  d :     0.101633
      dxz     :     0.010737
      dyz     :     0.027183
      dx2y2   :     0.019805
      dxy     :     0.025669
 52 O s       :     3.165436  s :     3.165436
      pz      :     1.323507  p :     4.387830
      px      :     1.611180
      py      :     1.453143
      dz2     :     0.019743  d :     0.108995
      dxz     :     0.010310
      dyz     :     0.039779
      dx2y2   :     0.020819
      dxy     :     0.018345
      f0      :     0.001063  f :     0.022289
      f+1     :     0.001144
      f-1     :     0.008665
      f+2     :     0.003743
      f-2     :     0.003112
      f+3     :     0.003273
      f-3     :     0.001290
 53 H s       :     0.618102  s :     0.618102
      pz      :     0.170847  p :     0.439434
      px      :     0.119367
      py      :     0.149220
      dz2     :     0.027037  d :     0.102936
      dxz     :     0.023103
      dyz     :     0.027776
      dx2y2   :     0.011443
      dxy     :     0.013578
 54 H s       :     0.616250  s :     0.616250
      pz      :     0.113032  p :     0.345399
      px      :     0.113853
      py      :     0.118514
      dz2     :     0.022928  d :     0.091486
      dxz     :     0.019350
      dyz     :     0.023983
      dx2y2   :     0.012183
      dxy     :     0.013042
 55 O s       :     3.199648  s :     3.199648
      pz      :     1.401711  p :     4.446317
      px      :     1.504276
      py      :     1.540330
      dz2     :     0.009544  d :     0.093757
      dxz     :     0.024305
      dyz     :     0.028142
      dx2y2   :     0.009454
      dxy     :     0.022312
      f0      :     0.002493  f :     0.019774
      f+1     :     0.000618
      f-1     :     0.004610
      f+2     :     0.003223
      f-2     :     0.005130
      f+3     :     0.001458
      f-3     :     0.002242
 56 H s       :     0.631917  s :     0.631917
      pz      :     0.144763  p :     0.409901
      px      :     0.111729
      py      :     0.153409
      dz2     :     0.032183  d :     0.111204
      dxz     :     0.023010
      dyz     :     0.028722
      dx2y2   :     0.013710
      dxy     :     0.013579
 57 H s       :     0.586369  s :     0.586369
      pz      :     0.116808  p :     0.459244
      px      :     0.158204
      py      :     0.184232
      dz2     :     0.016870  d :     0.093808
      dxz     :     0.014883
      dyz     :     0.015741
      dx2y2   :     0.024561
      dxy     :     0.021753
 58 O s       :     3.173835  s :     3.173835
      pz      :     1.365049  p :     4.445193
      px      :     1.573212
      py      :     1.506932
      dz2     :     0.033042  d :     0.079376
      dxz     :     0.009248
      dyz     :     0.011961
      dx2y2   :     0.004398
      dxy     :     0.020727
      f0      :     0.006722  f :     0.016629
      f+1     :     0.002104
      f-1     :     0.001386
      f+2     :     0.000271
      f-2     :     0.002650
      f+3     :     0.002398
      f-3     :     0.001098
 59 H s       :     0.599176  s :     0.599176
      pz      :     0.078263  p :     0.387132
      px      :     0.146136
      py      :     0.162733
      dz2     :     0.014132  d :     0.091616
      dxz     :     0.011453
      dyz     :     0.014905
      dx2y2   :     0.028214
      dxy     :     0.022912
 60 H s       :     0.636128  s :     0.636128
      pz      :     0.184472  p :     0.421922
      px      :     0.123803
      py      :     0.113646
      dz2     :     0.035728  d :     0.114721
      dxz     :     0.039860
      dyz     :     0.037688
      dx2y2   :     0.000705
      dxy     :     0.000741
 61 O s       :     3.226699  s :     3.226699
      pz      :     1.641240  p :     4.520018
      px      :     1.453883
      py      :     1.424895
      dz2     :     0.006741  d :     0.067553
      dxz     :     0.004671
      dyz     :     0.013587
      dx2y2   :     0.029706
      dxy     :     0.012848
      f0      :     0.001490  f :     0.017504
      f+1     :     0.001816
      f-1     :     0.000555
      f+2     :     0.004780
      f-2     :     0.000957
      f+3     :     0.003563
      f-3     :     0.004343
 62 H s       :     0.624310  s :     0.624310
      pz      :     0.115130  p :     0.388822
      px      :     0.182395
      py      :     0.091297
      dz2     :     0.009221  d :     0.101006
      dxz     :     0.032562
      dyz     :     0.003262
      dx2y2   :     0.029153
      dxy     :     0.026809
 63 H s       :     0.620937  s :     0.620937
      pz      :     0.121887  p :     0.355212
      px      :     0.080752
      py      :     0.152574
      dz2     :     0.016718  d :     0.092129
      dxz     :     0.005266
      dyz     :     0.027959
      dx2y2   :     0.021088
      dxy     :     0.021098
 64 O s       :     3.166519  s :     3.166519
      pz      :     1.441882  p :     4.419724
      px      :     1.442227
      py      :     1.535615
      dz2     :     0.042392  d :     0.105401
      dxz     :     0.023670
      dyz     :     0.010531
      dx2y2   :     0.003123
      dxy     :     0.025685
      f0      :     0.004338  f :     0.019387
      f+1     :     0.006251
      f-1     :     0.002152
      f+2     :     0.000849
      f-2     :     0.001786
      f+3     :     0.002121
      f-3     :     0.001891
 65 H s       :     0.600218  s :     0.600218
      pz      :     0.092186  p :     0.443977
      px      :     0.171123
      py      :     0.180667
      dz2     :     0.007856  d :     0.095022
      dxz     :     0.016759
      dyz     :     0.013853
      dx2y2   :     0.033083
      dxy     :     0.023472
 66 H s       :     0.634715  s :     0.634715
      pz      :     0.171276  p :     0.396136
      px      :     0.116397
      py      :     0.108463
      dz2     :     0.032436  d :     0.102307
      dxz     :     0.025209
      dyz     :     0.023318
      dx2y2   :     0.011121
      dxy     :     0.010223
 67 O s       :     3.159659  s :     3.159659
      pz      :     1.594510  p :     4.434673
      px      :     1.546812
      py      :     1.293351
      dz2     :     0.010329  d :     0.070828
      dxz     :     0.005689
      dyz     :     0.010108
      dx2y2   :     0.015495
      dxy     :     0.029207
      f0      :     0.000971  f :     0.016732
      f+1     :     0.001217
      f-1     :     0.001958
      f+2     :     0.000811
      f-2     :     0.003882
      f+3     :     0.005883
      f-3     :     0.002010
 68 H s       :     0.627308  s :     0.627308
      pz      :     0.118337  p :     0.423020
      px      :     0.135673
      py      :     0.169010
      dz2     :     0.008319  d :     0.105731
      dxz     :     0.006749
      dyz     :     0.030558
      dx2y2   :     0.027347
      dxy     :     0.032759
 69 H s       :     0.631922  s :     0.631922
      pz      :     0.145618  p :     0.414199
      px      :     0.154116
      py      :     0.114464
      dz2     :     0.023412  d :     0.111407
      dxz     :     0.018561
      dyz     :     0.019856
      dx2y2   :     0.026391
      dxy     :     0.023187
 70 O s       :     3.210086  s :     3.210086
      pz      :     1.627873  p :     4.512712
      px      :     1.423492
      py      :     1.461347
      dz2     :     0.009072  d :     0.071810
      dxz     :     0.015140
      dyz     :     0.005355
      dx2y2   :     0.029894
      dxy     :     0.012350
      f0      :     0.001495  f :     0.017487
      f+1     :     0.000981
      f-1     :     0.001129
      f+2     :     0.004878
      f-2     :     0.001800
      f+3     :     0.004761
      f-3     :     0.002443
 71 H s       :     0.626503  s :     0.626503
      pz      :     0.123363  p :     0.435709
      px      :     0.105048
      py      :     0.207299
      dz2     :     0.010480  d :     0.106669
      dxz     :     0.005391
      dyz     :     0.033898
      dx2y2   :     0.030685
      dxy     :     0.026215
 72 H s       :     0.606750  s :     0.606750
      pz      :     0.124064  p :     0.358000
      px      :     0.149757
      py      :     0.084179
      dz2     :     0.017145  d :     0.092929
      dxz     :     0.027749
      dyz     :     0.005617
      dx2y2   :     0.020617
      dxy     :     0.021801
 73 O s       :     3.204220  s :     3.204220
      pz      :     1.287320  p :     4.430140
      px      :     1.654241
      py      :     1.488579
      dz2     :     0.015803  d :     0.080336
      dxz     :     0.006002
      dyz     :     0.041354
      dx2y2   :     0.006719
      dxy     :     0.010458
      f0      :     0.000884  f :     0.019320
      f+1     :     0.001241
      f-1     :     0.008573
      f+2     :     0.004976
      f-2     :     0.001925
      f+3     :     0.001273
      f-3     :     0.000447
 74 H s       :     0.625506  s :     0.625506
      pz      :     0.116952  p :     0.364028
      px      :     0.115376
      py      :     0.131701
      dz2     :     0.022989  d :     0.093952
      dxz     :     0.020153
      dyz     :     0.026074
      dx2y2   :     0.012008
      dxy     :     0.012728
 75 H s       :     0.636301  s :     0.636301
      pz      :     0.124371  p :     0.396804
      px      :     0.122622
      py      :     0.149811
      dz2     :     0.026126  d :     0.105349
      dxz     :     0.023859
      dyz     :     0.028071
      dx2y2   :     0.012420
      dxy     :     0.014873
 76 O s       :     3.173651  s :     3.173651
      pz      :     1.477055  p :     4.428018
      px      :     1.468597
      py      :     1.482367
      dz2     :     0.009047  d :     0.101643
      dxz     :     0.023884
      dyz     :     0.019237
      dx2y2   :     0.023319
      dxy     :     0.026156
      f0      :     0.002787  f :     0.020181
      f+1     :     0.001972
      f-1     :     0.001101
      f+2     :     0.005253
      f-2     :     0.002250
      f+3     :     0.003416
      f-3     :     0.003401
 77 H s       :     0.601936  s :     0.601936
      pz      :     0.116263  p :     0.337442
      px      :     0.134170
      py      :     0.087009
      dz2     :     0.021974  d :     0.089446
      dxz     :     0.022358
      dyz     :     0.013064
      dx2y2   :     0.015534
      dxy     :     0.016515
 78 H s       :     0.638110  s :     0.638110
      pz      :     0.125724  p :     0.439447
      px      :     0.114678
      py      :     0.199045
      dz2     :     0.021535  d :     0.112231
      dxz     :     0.008960
      dyz     :     0.028283
      dx2y2   :     0.026348
      dxy     :     0.027106
 79 O s       :     3.159594  s :     3.159594
      pz      :     1.375439  p :     4.419042
      px      :     1.537452
      py      :     1.506151
      dz2     :     0.011227  d :     0.086788
      dxz     :     0.017169
      dyz     :     0.028019
      dx2y2   :     0.008862
      dxy     :     0.021510
      f0      :     0.001890  f :     0.017495
      f+1     :     0.002635
      f-1     :     0.002921
      f+2     :     0.003766
      f-2     :     0.002742
      f+3     :     0.001564
      f-3     :     0.001977
 80 H s       :     0.617743  s :     0.617743
      pz      :     0.130605  p :     0.362208
      px      :     0.130674
      py      :     0.100929
      dz2     :     0.026858  d :     0.096444
      dxz     :     0.023827
      dyz     :     0.021484
      dx2y2   :     0.012486
      dxy     :     0.011789
 81 H s       :     0.634540  s :     0.634540
      pz      :     0.138515  p :     0.417842
      px      :     0.111910
      py      :     0.167417
      dz2     :     0.026975  d :     0.106009
      dxz     :     0.016634
      dyz     :     0.025707
      dx2y2   :     0.017684
      dxy     :     0.019009
 82 O s       :     3.226526  s :     3.226526
      pz      :     1.529374  p :     4.481798
      px      :     1.548501
      py      :     1.403923
      dz2     :     0.015215  d :     0.076079
      dxz     :     0.017345
      dyz     :     0.005299
      dx2y2   :     0.026734
      dxy     :     0.011487
      f0      :     0.000519  f :     0.018802
      f+1     :     0.004440
      f-1     :     0.003076
      f+2     :     0.004115
      f-2     :     0.000370
      f+3     :     0.001154
      f-3     :     0.005128
 83 H s       :     0.618590  s :     0.618590
      pz      :     0.087611  p :     0.345444
      px      :     0.091605
      py      :     0.166228
      dz2     :     0.009874  d :     0.089778
      dxz     :     0.001404
      dyz     :     0.026077
      dx2y2   :     0.025352
      dxy     :     0.027071
 84 H s       :     0.611787  s :     0.611787
      pz      :     0.149788  p :     0.372528
      px      :     0.135931
      py      :     0.086809
      dz2     :     0.031198  d :     0.099712
      dxz     :     0.026180
      dyz     :     0.017851
      dx2y2   :     0.012787
      dxy     :     0.011696
 85 O s       :     3.165271  s :     3.165271
      pz      :     1.437744  p :     4.479112
      px      :     1.648294
      py      :     1.393074
      dz2     :     0.042347  d :     0.093989
      dxz     :     0.004357
      dyz     :     0.014342
      dx2y2   :     0.021509
      dxy     :     0.011433
      f0      :     0.005678  f :     0.016944
      f+1     :     0.000927
      f-1     :     0.004247
      f+2     :     0.000457
      f-2     :     0.000675
      f+3     :     0.001676
      f-3     :     0.003284
 86 H s       :     0.618694  s :     0.618694
      pz      :     0.092153  p :     0.440440
      px      :     0.131494
      py      :     0.216794
      dz2     :     0.010779  d :     0.105960
      dxz     :     0.001313
      dyz     :     0.028799
      dx2y2   :     0.026742
      dxy     :     0.038327
 87 H s       :     0.621472  s :     0.621472
      pz      :     0.265437  p :     0.489237
      px      :     0.128664
      py      :     0.095136
      dz2     :     0.037068  d :     0.109124
      dxz     :     0.038467
      dyz     :     0.028628
      dx2y2   :     0.002655
      dxy     :     0.002304
 88 O s       :     3.211464  s :     3.211464
      pz      :     1.530038  p :     4.490775
      px      :     1.339767
      py      :     1.620970
      dz2     :     0.024022  d :     0.073723
      dxz     :     0.010179
      dyz     :     0.010242
      dx2y2   :     0.018719
      dxy     :     0.010560
      f0      :     0.001305  f :     0.017630
      f+1     :     0.003497
      f-1     :     0.002484
      f+2     :     0.001393
      f-2     :     0.003748
      f+3     :     0.001971
      f-3     :     0.003232
 89 H s       :     0.602829  s :     0.602829
      pz      :     0.090296  p :     0.349897
      px      :     0.152208
      py      :     0.107393
      dz2     :     0.007955  d :     0.090769
      dxz     :     0.027121
      dyz     :     0.002089
      dx2y2   :     0.024273
      dxy     :     0.029331
 90 H s       :     0.626961  s :     0.626961
      pz      :     0.153530  p :     0.384997
      px      :     0.094187
      py      :     0.137280
      dz2     :     0.031221  d :     0.103570
      dxz     :     0.018264
      dyz     :     0.023444
      dx2y2   :     0.016497
      dxy     :     0.014143
 91 O s       :     3.232428  s :     3.232428
      pz      :     1.558459  p :     4.524777
      px      :     1.590530
      py      :     1.375788
      dz2     :     0.012669  d :     0.074218
      dxz     :     0.007291
      dyz     :     0.012821
      dx2y2   :     0.014867
      dxy     :     0.026570
      f0      :     0.000226  f :     0.019550
      f+1     :     0.002881
      f-1     :     0.003676
      f+2     :     0.000547
      f-2     :     0.005503
      f+3     :     0.004772
      f-3     :     0.001945
 92 H s       :     0.592883  s :     0.592883
      pz      :     0.102982  p :     0.501427
      px      :     0.153828
      py      :     0.244617
      dz2     :     0.008402  d :     0.099608
      dxz     :     0.008096
      dyz     :     0.024253
      dx2y2   :     0.030262
      dxy     :     0.028596
 93 H s       :     0.626721  s :     0.626721
      pz      :     0.142932  p :     0.367027
      px      :     0.127341
      py      :     0.096754
      dz2     :     0.027131  d :     0.094889
      dxz     :     0.020716
      dyz     :     0.017375
      dx2y2   :     0.015093
      dxy     :     0.014573
 94 O s       :     3.168381  s :     3.168381
      pz      :     1.423701  p :     4.464030
      px      :     1.472387
      py      :     1.567942
      dz2     :     0.016449  d :     0.092809
      dxz     :     0.020744
      dyz     :     0.022602
      dx2y2   :     0.027114
      dxy     :     0.005899
      f0      :     0.002439  f :     0.017852
      f+1     :     0.000590
      f-1     :     0.005221
      f+2     :     0.003668
      f-2     :     0.001652
      f+3     :     0.002700
      f-3     :     0.001583
 95 H s       :     0.612582  s :     0.612582
      pz      :     0.193068  p :     0.447368
      px      :     0.096178
      py      :     0.158122
      dz2     :     0.032498  d :     0.102723
      dxz     :     0.022488
      dyz     :     0.028328
      dx2y2   :     0.010718
      dxy     :     0.008692
 96 H s       :     0.626241  s :     0.626241
      pz      :     0.099857  p :     0.383705
      px      :     0.176659
      py      :     0.107190
      dz2     :     0.017224  d :     0.101118
      dxz     :     0.024885
      dyz     :     0.007561
      dx2y2   :     0.023618
      dxy     :     0.027831
 97 O s       :     3.201457  s :     3.201457
      pz      :     1.647148  p :     4.472627
      px      :     1.362058
      py      :     1.463421
      dz2     :     0.015063  d :     0.113244
      dxz     :     0.014887
      dyz     :     0.018297
      dx2y2   :     0.044036
      dxy     :     0.020961
      f0      :     0.002180  f :     0.020181
      f+1     :     0.001140
      f-1     :     0.001921
      f+2     :     0.003657
      f-2     :     0.001204
      f+3     :     0.007168
      f-3     :     0.002911
 98 H s       :     0.596332  s :     0.596332
      pz      :     0.100574  p :     0.392542
      px      :     0.089149
      py      :     0.202819
      dz2     :     0.008326  d :     0.090441
      dxz     :     0.008032
      dyz     :     0.022675
      dx2y2   :     0.029646
      dxy     :     0.021762
 99 H s       :     0.609894  s :     0.609894
      pz      :     0.130347  p :     0.452063
      px      :     0.224339
      py      :     0.097377
      dz2     :     0.013199  d :     0.098637
      dxz     :     0.031140
      dyz     :     0.003472
      dx2y2   :     0.021515
      dxy     :     0.029312
100 O s       :     3.186675  s :     3.186675
      pz      :     1.395524  p :     4.475909
      px      :     1.588108
      py      :     1.492277
      dz2     :     0.033003  d :     0.076893
      dxz     :     0.011938
      dyz     :     0.008652
      dx2y2   :     0.004806
      dxy     :     0.018495
      f0      :     0.007147  f :     0.016269
      f+1     :     0.001310
      f-1     :     0.002171
      f+2     :     0.000890
      f-2     :     0.000732
      f+3     :     0.003446
      f-3     :     0.000573
101 H s       :     0.625540  s :     0.625540
      pz      :     0.183776  p :     0.387433
      px      :     0.108743
      py      :     0.094914
      dz2     :     0.035690  d :     0.101466
      dxz     :     0.033250
      dyz     :     0.030508
      dx2y2   :     0.000869
      dxy     :     0.001150
102 H s       :     0.629060  s :     0.629060
      pz      :     0.084696  p :     0.379332
      px      :     0.133256
      py      :     0.161380
      dz2     :     0.012543  d :     0.101658
      dxz     :     0.009362
      dyz     :     0.018620
      dx2y2   :     0.034138
      dxy     :     0.026995
103 O s       :     3.161350  s :     3.161350
      pz      :     1.461693  p :     4.449839
      px      :     1.483120
      py      :     1.505026
      dz2     :     0.027278  d :     0.083853
      dxz     :     0.007375
      dyz     :     0.014904
      dx2y2   :     0.003561
      dxy     :     0.030736
      f0      :     0.003501  f :     0.015884
      f+1     :     0.002940
      f-1     :     0.003636
      f+2     :     0.000855
      f-2     :     0.000344
      f+3     :     0.001373
      f-3     :     0.003235
104 H s       :     0.629274  s :     0.629274
      pz      :     0.177261  p :     0.387583
      px      :     0.099949
      py      :     0.110372
      dz2     :     0.035829  d :     0.103893
      dxz     :     0.027511
      dyz     :     0.029178
      dx2y2   :     0.005819
      dxy     :     0.005555
105 H s       :     0.622383  s :     0.622383
      pz      :     0.100731  p :     0.469383
      px      :     0.204124
      py      :     0.164527
      dz2     :     0.008550  d :     0.107782
      dxz     :     0.020046
      dyz     :     0.013807
      dx2y2   :     0.039284
      dxy     :     0.026095
106 O s       :     3.192664  s :     3.192664
      pz      :     1.400011  p :     4.499247
      px      :     1.632965
      py      :     1.466270
      dz2     :     0.029861  d :     0.088584
      dxz     :     0.015513
      dyz     :     0.011848
      dx2y2   :     0.016950
      dxy     :     0.014412
      f0      :     0.005038  f :     0.018286
      f+1     :     0.003143
      f-1     :     0.002904
      f+2     :     0.002423
      f-2     :     0.000450
      f+3     :     0.001900
      f-3     :     0.002428
107 H s       :     0.630358  s :     0.630358
      pz      :     0.095521  p :     0.444539
      px      :     0.129755
      py      :     0.219262
      dz2     :     0.013548  d :     0.106569
      dxz     :     0.004100
      dyz     :     0.026960
      dx2y2   :     0.028124
      dxy     :     0.033837
108 H s       :     0.567990  s :     0.567990
      pz      :     0.239792  p :     0.453769
      px      :     0.131581
      py      :     0.082395
      dz2     :     0.031768  d :     0.090881
      dxz     :     0.028329
      dyz     :     0.023955
      dx2y2   :     0.003403
      dxy     :     0.003425
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 
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202 Q 
203 Q 
204 Q 
205 Q 
206 Q 
207 Q 
208 Q 
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210 Q 
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212 Q 
213 Q 
214 Q 
215 Q 
216 Q 
217 Q 
218 Q 
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220 Q 
221 Q 
222 Q 
223 Q 
224 Q 
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226 Q 
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329 Q 
330 Q 
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339 Q 
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369 Q 
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377 Q 
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379 Q 
380 Q 
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382 Q 
383 Q 
384 Q 
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386 Q 
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388 Q 
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400 Q 
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402 Q 
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423 Q 
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430 Q 
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432 Q 
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460 Q 
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465 Q 
466 Q 
467 Q 
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469 Q 
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471 Q 
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476 Q 
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485 Q 
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519 Q 
520 Q 
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523 Q 
524 Q 
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527 Q 
528 Q 
529 Q 
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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 
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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 
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575 Q 
576 Q 
577 Q 
578 Q 
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580 Q 
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617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 


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

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

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1887     6.0000    -0.1887     3.7043     3.7043     0.0000
  1 H      0.8021     1.0000     0.1979     0.9547     0.9547     0.0000
  2 H      0.7417     1.0000     0.2583     0.9000     0.9000     0.0000
  3 C      6.2685     6.0000    -0.2685     3.4840     3.4840    -0.0000
  4 H      0.8689     1.0000     0.1311     0.9772     0.9772    -0.0000
  5 H      0.8255     1.0000     0.1745     0.9591     0.9591    -0.0000
  6 C      6.6442     6.0000    -0.6442     3.8186     3.8186    -0.0000
  7 H      0.7376     1.0000     0.2624     0.8621     0.8621     0.0000
  8 H      0.8137     1.0000     0.1863     0.9668     0.9668    -0.0000
  9 C      6.0518     6.0000    -0.0518     3.2064     3.2064     0.0000
 10 H      0.7671     1.0000     0.2329     0.9285     0.9285    -0.0000
 11 H      0.8445     1.0000     0.1555     0.9735     0.9735     0.0000
 12 O      8.6409     8.0000    -0.6409     1.8431     1.8431    -0.0000
 13 H      0.6575     1.0000     0.3425     0.9406     0.9406    -0.0000
 14 O      8.4478     8.0000    -0.4478     1.8618     1.8618     0.0000
 15 H      0.7928     1.0000     0.2072     1.0621     1.0621     0.0000
 16 O      8.5109     8.0000    -0.5109     1.9456     1.9456     0.0000
 17 H      0.7829     1.0000     0.2171     0.9881     0.9881     0.0000
 18 H      0.7388     1.0000     0.2612     0.9665     0.9665     0.0000
 19 O      8.5012     8.0000    -0.5012     2.0252     2.0252     0.0000
 20 H      0.7649     1.0000     0.2351     0.9792     0.9792     0.0000
 21 H      0.7067     1.0000     0.2933     0.9327     0.9327    -0.0000
 22 O      8.5876     8.0000    -0.5876     2.0435     2.0435     0.0000
 23 H      0.6682     1.0000     0.3318     0.9409     0.9409     0.0000
 24 H      0.7028     1.0000     0.2972     0.9499     0.9499    -0.0000
 25 O      8.5981     8.0000    -0.5981     1.8769     1.8769    -0.0000
 26 H      0.7333     1.0000     0.2667     0.9805     0.9805     0.0000
 27 H      0.6740     1.0000     0.3260     0.9419     0.9419    -0.0000
 28 O      8.5041     8.0000    -0.5041     1.8500     1.8500     0.0000
 29 H      0.7473     1.0000     0.2527     0.9935     0.9935    -0.0000
 30 H      0.7324     1.0000     0.2676     0.9777     0.9777    -0.0000
 31 O      8.4658     8.0000    -0.4658     1.9127     1.9127     0.0000
 32 H      0.7019     1.0000     0.2981     0.9451     0.9451     0.0000
 33 H      0.8052     1.0000     0.1948     1.0025     1.0025     0.0000
 34 O      8.3242     8.0000    -0.3242     1.9716     1.9716    -0.0000
 35 H      0.8011     1.0000     0.1989     1.0112     1.0112    -0.0000
 36 H      0.8134     1.0000     0.1866     1.0073     1.0073    -0.0000
 37 O      8.5789     8.0000    -0.5789     1.9127     1.9127     0.0000
 38 H      0.7492     1.0000     0.2508     0.9863     0.9863    -0.0000
 39 H      0.6596     1.0000     0.3404     0.9280     0.9280    -0.0000
 40 O      8.5788     8.0000    -0.5788     1.8242     1.8242     0.0000
 41 H      0.7350     1.0000     0.2650     0.9545     0.9545     0.0000
 42 H      0.7141     1.0000     0.2859     0.9718     0.9718     0.0000
 43 O      8.5493     8.0000    -0.5493     1.9906     1.9906    -0.0000
 44 H      0.7290     1.0000     0.2710     0.9578     0.9578     0.0000
 45 H      0.7232     1.0000     0.2768     0.9528     0.9528    -0.0000
 46 O      8.5260     8.0000    -0.5260     2.0886     2.0886    -0.0000
 47 H      0.7121     1.0000     0.2879     0.9088     0.9088    -0.0000
 48 H      0.7714     1.0000     0.2286     0.9846     0.9846     0.0000
 49 O      8.4906     8.0000    -0.4906     1.8919     1.8919     0.0000
 50 H      0.7789     1.0000     0.2211     0.9749     0.9749    -0.0000
 51 H      0.7112     1.0000     0.2888     0.9504     0.9504     0.0000
 52 O      8.4814     8.0000    -0.4814     1.9842     1.9842     0.0000
 53 H      0.7480     1.0000     0.2520     0.9694     0.9694     0.0000
 54 H      0.7304     1.0000     0.2696     0.9645     0.9645    -0.0000
 55 O      8.5428     8.0000    -0.5428     1.9035     1.9035    -0.0000
 56 H      0.7792     1.0000     0.2208     0.9901     0.9901     0.0000
 57 H      0.6921     1.0000     0.3079     0.9763     0.9763     0.0000
 58 O      8.6113     8.0000    -0.6113     1.8363     1.8363     0.0000
 59 H      0.6755     1.0000     0.3245     0.9226     0.9226    -0.0000
 60 H      0.7095     1.0000     0.2905     0.9277     0.9277     0.0000
 61 O      8.5207     8.0000    -0.5207     1.8921     1.8921    -0.0000
 62 H      0.7508     1.0000     0.2492     0.9670     0.9670    -0.0000
 63 H      0.7261     1.0000     0.2739     0.9714     0.9714    -0.0000
 64 O      8.5403     8.0000    -0.5403     1.9079     1.9079     0.0000
 65 H      0.6749     1.0000     0.3251     0.9305     0.9305     0.0000
 66 H      0.7844     1.0000     0.2156     0.9865     0.9865     0.0000
 67 O      8.5327     8.0000    -0.5327     1.8932     1.8932    -0.0000
 68 H      0.7493     1.0000     0.2507     0.9552     0.9552    -0.0000
 69 H      0.7154     1.0000     0.2846     0.9543     0.9543     0.0000
 70 O      8.6474     8.0000    -0.6474     1.8060     1.8060     0.0000
 71 H      0.7119     1.0000     0.2881     0.9622     0.9622    -0.0000
 72 H      0.6467     1.0000     0.3533     0.9068     0.9068    -0.0000
 73 O      8.4233     8.0000    -0.4233     1.9047     1.9047    -0.0000
 74 H      0.7986     1.0000     0.2014     1.0084     1.0084    -0.0000
 75 H      0.7657     1.0000     0.2343     0.9818     0.9818    -0.0000
 76 O      8.5195     8.0000    -0.5195     1.9114     1.9114    -0.0000
 77 H      0.6890     1.0000     0.3110     0.9207     0.9207     0.0000
 78 H      0.7756     1.0000     0.2244     0.9869     0.9869     0.0000
 79 O      8.5502     8.0000    -0.5502     1.9289     1.9289     0.0000
 80 H      0.6786     1.0000     0.3214     0.9233     0.9233     0.0000
 81 H      0.7423     1.0000     0.2577     0.9488     0.9488     0.0000
 82 O      8.4963     8.0000    -0.4963     1.9191     1.9191     0.0000
 83 H      0.7526     1.0000     0.2474     0.9594     0.9594     0.0000
 84 H      0.7102     1.0000     0.2898     0.9606     0.9606     0.0000
 85 O      8.5671     8.0000    -0.5671     1.8189     1.8189    -0.0000
 86 H      0.7407     1.0000     0.2593     0.9917     0.9917    -0.0000
 87 H      0.7386     1.0000     0.2614     0.9808     0.9808    -0.0000
 88 O      8.5646     8.0000    -0.5646     1.9402     1.9402     0.0000
 89 H      0.6464     1.0000     0.3536     0.8924     0.8924     0.0000
 90 H      0.7530     1.0000     0.2470     0.9913     0.9913     0.0000
 91 O      8.5945     8.0000    -0.5945     1.8074     1.8074     0.0000
 92 H      0.6860     1.0000     0.3140     0.9596     0.9596    -0.0000
 93 H      0.7587     1.0000     0.2413     0.9467     0.9467     0.0000
 94 O      8.4833     8.0000    -0.4833     1.8724     1.8724     0.0000
 95 H      0.7305     1.0000     0.2695     1.0118     1.0118     0.0000
 96 H      0.8050     1.0000     0.1950     1.0761     1.0761     0.0000
 97 O      8.6324     8.0000    -0.6324     1.8503     1.8503    -0.0000
 98 H      0.6585     1.0000     0.3415     0.9120     0.9120    -0.0000
 99 H      0.7184     1.0000     0.2816     0.9597     0.9597    -0.0000
100 O      8.5083     8.0000    -0.5083     1.9497     1.9497    -0.0000
101 H      0.7380     1.0000     0.2620     1.0141     1.0141    -0.0000
102 H      0.7468     1.0000     0.2532     0.9894     0.9894    -0.0000
103 O      8.5261     8.0000    -0.5261     1.9276     1.9276    -0.0000
104 H      0.7257     1.0000     0.2743     0.9845     0.9845     0.0000
105 H      0.7599     1.0000     0.2401     1.0517     1.0517    -0.0000
106 O      8.7152     8.0000    -0.7152     1.7700     1.7700    -0.0000
107 H      0.7050     1.0000     0.2950     0.9067     0.9067     0.0000
108 H      0.6591     1.0000     0.3409     0.8810     0.8810    -0.0000
109 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
110 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
111 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
112 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
113 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
114 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
115 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
116 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
117 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
118 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
119 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
120 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
121 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
122 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
123 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
124 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
125 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
126 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
127 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
128 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
129 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
130 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
131 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
132 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
133 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
134 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
135 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
136 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
137 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
138 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
139 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
140 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
141 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
142 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
143 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
144 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
145 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
146 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
147 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
148 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
149 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
150 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
151 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
152 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
153 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
154 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
155 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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421 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
422 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
423 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
424 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
425 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
426 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
427 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
428 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
429 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
430 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
431 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
432 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
433 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
434 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
435 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
436 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
437 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
438 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
439 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
440 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
441 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
442 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
443 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
444 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
445 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
446 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
447 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
448 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
449 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
450 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
451 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
452 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
453 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
454 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
455 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
456 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
457 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
458 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
459 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
460 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
461 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
462 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
463 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
464 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
465 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
466 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
467 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
468 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
469 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
470 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
471 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
472 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
473 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
474 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
475 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
476 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
477 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
478 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
479 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
480 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
481 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
482 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
483 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
484 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
485 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
486 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
487 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
488 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
489 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
490 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
491 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
492 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
493 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
494 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
495 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
496 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
497 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
498 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
499 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
500 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
501 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
502 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
503 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
504 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
505 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
506 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
507 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
508 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
509 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
510 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
511 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
512 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
513 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
514 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
515 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
516 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
517 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
518 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
519 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
520 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
521 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
522 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
523 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
524 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
525 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
526 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
527 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
528 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
529 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
530 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
531 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
532 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
533 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
534 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
535 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
536 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
537 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
538 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
539 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
540 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
541 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
542 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
543 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
544 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
545 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
546 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
547 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
548 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
549 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
550 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
551 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
552 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
553 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
554 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
555 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
556 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
557 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
558 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
559 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
560 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
561 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
562 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
563 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
564 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
565 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
566 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
567 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
568 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
569 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
570 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
571 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
572 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
573 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
574 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
575 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
576 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
577 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
578 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
579 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
580 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
581 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
582 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
583 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
584 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
585 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
586 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
587 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
588 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
589 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
590 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
591 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
592 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
593 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
594 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
595 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
596 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
597 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
598 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
599 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
600 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
601 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
602 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
603 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
604 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
605 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
606 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
607 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
608 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
609 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
610 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
611 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
612 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
613 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
614 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
615 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
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
622 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
623 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
624 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-H ) :   1.0349 B(  0-C ,  2-H ) :   0.9102 B(  0-C ,  3-C ) :   0.8510 
B(  0-C ,  6-C ) :   0.1061 B(  0-C , 14-O ) :   0.7990 B(  3-C ,  4-H ) :   1.0275 
B(  3-C ,  5-H ) :   1.0518 B(  3-C ,  6-C ) :   0.7282 B(  3-C , 88-O ) :  -0.1259 
B(  6-C ,  7-H ) :   0.9469 B(  6-C ,  8-H ) :   1.0724 B(  6-C ,  9-C ) :   0.5407 
B(  6-C , 43-O ) :   0.1486 B(  6-C , 88-O ) :   0.1561 B(  9-C , 10-H ) :   0.9349 
B(  9-C , 11-H ) :   1.0617 B(  9-C , 12-O ) :   0.7075 B(  9-C , 43-O ) :  -0.1705 
B(  9-C , 52-O ) :   0.1536 B( 12-O , 13-H ) :   0.9323 B( 12-O , 34-O ) :   0.1612 
B( 14-O , 15-H ) :   0.8895 B( 16-O , 17-H ) :   0.9595 B( 16-O , 18-H ) :   0.9442 
B( 19-O , 20-H ) :   0.9413 B( 19-O , 21-H ) :   0.9127 B( 22-O , 23-H ) :   0.9071 
B( 22-O , 24-H ) :   0.9070 B( 25-O , 26-H ) :   0.9345 B( 25-O , 27-H ) :   0.8430 
B( 28-O , 29-H ) :   0.9017 B( 28-O , 30-H ) :   0.9069 B( 31-O , 32-H ) :   0.9121 
B( 31-O , 33-H ) :   0.9760 B( 34-O , 35-H ) :   0.9616 B( 34-O , 36-H ) :   0.9690 
B( 37-O , 38-H ) :   0.9761 B( 37-O , 39-H ) :   0.9174 B( 40-O , 41-H ) :   0.9465 
B( 40-O , 42-H ) :   0.8919 B( 43-O , 44-H ) :   0.9495 B( 43-O , 45-H ) :   0.8981 
B( 46-O , 47-H ) :   0.9416 B( 46-O , 48-H ) :   0.9901 B( 49-O , 50-H ) :   0.9599 
B( 49-O , 51-H ) :   0.9390 B( 52-O , 53-H ) :   0.9285 B( 52-O , 54-H ) :   0.9557 
B( 55-O , 56-H ) :   0.9578 B( 55-O , 57-H ) :   0.8514 B( 58-O , 59-H ) :   0.8735 
B( 58-O , 60-H ) :   0.9178 B( 61-O , 62-H ) :   0.9379 B( 61-O , 63-H ) :   0.9426 
B( 64-O , 65-H ) :   0.8814 B( 64-O , 66-H ) :   0.9417 B( 67-O , 68-H ) :   0.9241 
B( 67-O , 69-H ) :   0.9513 B( 70-O , 71-H ) :   0.9040 B( 70-O , 72-H ) :   0.8926 
B( 73-O , 74-H ) :   0.9692 B( 73-O , 75-H ) :   0.9630 B( 76-O , 77-H ) :   0.9193 
B( 76-O , 78-H ) :   0.9373 B( 79-O , 80-H ) :   0.9177 B( 79-O , 81-H ) :   0.9218 
B( 82-O , 83-H ) :   0.9397 B( 82-O , 84-H ) :   0.9472 B( 85-O , 86-H ) :   0.9157 
B( 85-O , 87-H ) :   0.9125 B( 88-O , 89-H ) :   0.8877 B( 88-O , 90-H ) :   0.9774 
B( 91-O , 92-H ) :   0.8508 B( 91-O , 93-H ) :   0.9312 B( 94-O , 95-H ) :   0.9465 
B( 94-O , 96-H ) :   0.9870 B( 97-O , 98-H ) :   0.8850 B( 97-O , 99-H ) :   0.9060 
B(100-O ,101-H ) :   0.9476 B(100-O ,102-H ) :   0.9798 B(103-O ,104-H ) :   0.9778 
B(103-O ,105-H ) :   0.9560 B(106-O ,107-H ) :   0.9123 B(106-O ,108-H ) :   0.8030 


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

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

Total SCF time: 0 days 0 hours 12 min 34 sec 

Total time                  ....     754.138 sec
Sum of individual times     ....     734.578 sec  ( 97.4%)

Fock matrix formation       ....     660.451 sec  ( 87.6%)
  Split-RI-J                ....      52.695 sec  (  8.0% of F)
  Chain of spheres X        ....     560.133 sec  ( 84.8% of F)
  XC integration            ....      38.920 sec  (  5.9% of F)
    Basis function eval.    ....       6.883 sec  ( 17.7% of XC)
    Density eval.           ....      16.347 sec  ( 42.0% of XC)
    XC-Functional eval.     ....       0.314 sec  (  0.8% of XC)
    XC-Potential eval.      ....       8.873 sec  ( 22.8% of XC)
Diagonalization             ....      11.560 sec  (  1.5%)
Density matrix formation    ....       2.186 sec  (  0.3%)
Population analysis         ....       3.758 sec  (  0.5%)
Initial guess               ....       6.223 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....      12.318 sec  (  1.6%)
SOSCF solution              ....      14.273 sec  (  1.9%)
Grid generation             ....      23.808 sec  (  3.2%)

Maximum memory used throughout the entire SCF-calculation: 1181.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2846.072784333721
-------------------------   --------------------



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

 ... reading COSX grid (gridx3)
Gradient of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type      ... RKS
Hartree-Fock exchange scaling    ...    0.200
Number of operators              ...    1
Number of atoms                  ...  625
Basis set dimensions             ... 2710
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 ( 28.1 sec)
RI-J gradient            (SHARK) ... done ( 11.7 sec)
COSX-gradient                    ... done (143.3 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1548 FIXED CARTESIAN COORDINATES
   1   C   :    0.005005157   -0.012662180    0.014265098
   2   H   :    0.031464132    0.025822715   -0.011101384
   3   H   :   -0.018383422    0.007269654    0.001587863
   4   C   :   -0.005740457    0.007176893    0.005905637
   5   H   :   -0.000293362   -0.013236850    0.002117407
   6   H   :    0.011646208    0.001719931   -0.013610253
   7   C   :   -0.031781091   -0.002635023    0.021037687
   8   H   :   -0.014944589   -0.009664769    0.001019287
   9   H   :    0.003530010   -0.007139923   -0.016432098
  10   C   :    0.005326303    0.014605315   -0.001274533
  11   H   :   -0.000290570    0.003197085    0.009320167
  12   H   :    0.006846982    0.003094758   -0.008917980
  13   O   :    0.009209072    0.005024082   -0.030336946
  14   H   :    0.003896772    0.010759493    0.028248168
  15   O   :   -0.002744818   -0.014934512   -0.014658301
  16   H   :   -0.006103647   -0.011036314    0.012721663
  17   O   :    0.017321036    0.012809240    0.022907956
  18   H   :    0.000532641   -0.021305659   -0.019385325
  19   H   :   -0.023247831    0.007214833   -0.013682918
  20   O   :   -0.000774781    0.005978190   -0.003786348
  21   H   :   -0.004561255   -0.010294515    0.004712112
  22   H   :    0.002205155    0.000915815   -0.008123249
  23   O   :    0.031417585   -0.001130192   -0.011038014
  24   H   :   -0.011076194    0.003363724   -0.005697522
  25   H   :   -0.019544117   -0.000713512    0.011873772
  26   O   :    0.000074334   -0.016613449   -0.005741398
  27   H   :   -0.006102330    0.005070896   -0.000769642
  28   H   :    0.007694159    0.006410303    0.008196118
  29   O   :    0.028652366   -0.005236912    0.006270113
  30   H   :   -0.008190821    0.011458432   -0.001010975
  31   H   :   -0.021130508   -0.003754715   -0.005328218
  32   O   :    0.000119173    0.007869819   -0.015722581
  33   H   :    0.005145017    0.000511058    0.009149120
  34   H   :   -0.004895060   -0.009281203    0.011518674
  35   O   :    0.005350667    0.003834422   -0.005686335
  36   H   :   -0.023351694   -0.011327868   -0.007768271
  37   H   :    0.019617986    0.008783370    0.000781682
  38   O   :   -0.023893343    0.004391046    0.022469402
  39   H   :    0.013849930   -0.008109577   -0.004742675
  40   H   :   -0.001525889    0.003318760   -0.010775848
  41   O   :   -0.002672353    0.006188952    0.003208361
  42   H   :   -0.011673336   -0.001064525   -0.006249040
  43   H   :    0.011384595   -0.006943013    0.012971761
  44   O   :    0.015172410   -0.002603408   -0.003218508
  45   H   :    0.015866723   -0.004861420    0.005848755
  46   H   :   -0.020728783    0.002915584   -0.000937896
  47   O   :    0.027956004   -0.008645026    0.016587069
  48   H   :   -0.007989105   -0.002491753    0.001770798
  49   H   :   -0.023122899    0.021097155   -0.024497651
  50   O   :    0.007280242    0.023430865    0.026177099
  51   H   :   -0.012999583   -0.013558248   -0.013589895
  52   H   :    0.005975746   -0.018089058    0.004378200
  53   O   :    0.008340768   -0.008055235   -0.030427835
  54   H   :   -0.001762226   -0.011903946    0.012609864
  55   H   :   -0.006596034    0.009903242    0.013515831
  56   O   :    0.020106077    0.010694197   -0.026661762
  57   H   :   -0.017026424   -0.012585802    0.039223191
  58   H   :   -0.007698848    0.009025342   -0.005888344
  59   O   :   -0.010469272    0.026994878    0.066834912
  60   H   :   -0.008697679   -0.016798967   -0.011969828
  61   H   :    0.011655312   -0.011385378   -0.063126017
  62   O   :    0.015968264   -0.018974616    0.011124414
  63   H   :   -0.005689873    0.004481774   -0.003695999
  64   H   :   -0.000537256    0.022029551   -0.007737530
  65   O   :   -0.004346641   -0.003033137    0.011911819
  66   H   :    0.003372752   -0.000996136   -0.009239326
  67   H   :   -0.001743447    0.003311542   -0.006630477
  68   O   :   -0.029099895    0.010724257   -0.031138471
  69   H   :    0.005934845    0.020011233    0.000795598
  70   H   :    0.029480080   -0.041255639    0.030120767
  71   O   :    0.025428585   -0.025871717   -0.011062399
  72   H   :   -0.010828530    0.023449580    0.006483103
  73   H   :   -0.001405538   -0.011958143    0.000369461
  74   O   :    0.004406019    0.006447179   -0.028218916
  75   H   :   -0.004463918   -0.016930002    0.008542301
  76   H   :    0.002777760    0.009358577    0.024961200
  77   O   :    0.032154423   -0.027058507    0.035273097
  78   H   :   -0.018463007   -0.009024538   -0.011681500
  79   H   :   -0.010077013    0.041047726   -0.016306154
  80   O   :   -0.008002766   -0.028021589    0.018999563
  81   H   :    0.003430661    0.007806870   -0.001072465
  82   H   :    0.000173786    0.021830502   -0.013066827
  83   O   :   -0.001116392    0.034701501    0.008612758
  84   H   :    0.003537889   -0.026362439    0.002538351
  85   H   :    0.000719600   -0.010256867   -0.013648271
  86   O   :   -0.012156664   -0.019885292    0.047681128
  87   H   :    0.007355631    0.012467103   -0.000675924
  88   H   :    0.000953517   -0.003683284   -0.036546777
  89   O   :   -0.037062335   -0.013483918    0.006827681
  90   H   :    0.008570137    0.010267113    0.000723332
  91   H   :    0.009274088    0.004639455   -0.011872615
  92   O   :   -0.013917917    0.002945840    0.023787760
  93   H   :    0.005304365   -0.008928995   -0.012220609
  94   H   :    0.019501472    0.004728948   -0.013729389
  95   O   :    0.017851372    0.013645597    0.016636604
  96   H   :   -0.001542250   -0.013258085   -0.010415241
  97   H   :   -0.006276072   -0.002877164    0.001004020
  98   O   :   -0.006682493   -0.013693886    0.004290249
  99   H   :    0.012715742    0.017732160    0.005925876
 100   H   :    0.006218785   -0.001024852    0.000715866
 101   O   :   -0.008129106   -0.013227963   -0.016619892
 102   H   :   -0.003912197    0.003721101    0.001262873
 103   H   :    0.006020441    0.007273901    0.002207767
 104   O   :   -0.036895339    0.021169773    0.026222019
 105   H   :    0.000740141    0.003304726   -0.025462246
 106   H   :    0.034143875   -0.016872794   -0.001172995
 107   O   :    0.008009477   -0.022571319   -0.019725124
 108   H   :   -0.010038632    0.026074201    0.008523516
 109   H   :   -0.002038535   -0.005070613    0.025998476
 110   Q   :   -0.270915258    0.018120590   -0.044901679
 111   Q   :    0.157052617   -0.228054094    0.023612129
 112   Q   :    0.117951505    0.211484687    0.013699202
 113   Q   :   -0.243701301    0.129773610   -0.158515769
 114   Q   :    0.017299791   -0.246011890    0.021215362
 115   Q   :    0.227543735    0.117144147    0.130470398
 116   Q   :   -0.200022610   -0.093834883    0.188132764
 117   Q   :    0.040269705    0.262849325   -0.072028310
 118   Q   :    0.162244174   -0.161162173   -0.112347519
 119   Q   :    0.245603360   -0.145993901   -0.058758162
 120   Q   :   -0.127495303    0.194553349   -0.174613443
 121   Q   :   -0.117031522   -0.032755627    0.230557907
 122   Q   :   -0.230393361    0.043794433   -0.232713609
 123   Q   :   -0.116127164   -0.159507904    0.241429261
 124   Q   :    0.327298740    0.115443997   -0.010972984
 125   Q   :   -0.192380200    0.157329134    0.164253129
 126   Q   :    0.223691545    0.094925766   -0.129353461
 127   Q   :   -0.031417372   -0.258001441   -0.028093464
 128   Q   :    0.042700359    0.230731164    0.189615906
 129   Q   :    0.170024090   -0.242619725   -0.019813082
 130   Q   :   -0.210243755    0.012566394   -0.159562471
 131   Q   :    0.259970632   -0.073975139    0.007394527
 132   Q   :   -0.238770307   -0.143351179   -0.072432361
 133   Q   :   -0.026404104    0.219123141    0.048751518
 134   Q   :   -0.015479630   -0.285637566   -0.040092971
 135   Q   :   -0.059055482    0.208814116   -0.177910763
 136   Q   :    0.065246806    0.081164519    0.216855955
 137   Q   :    0.119505203    0.004038836    0.242979926
 138   Q   :   -0.029208343   -0.175510005   -0.181230602
 139   Q   :   -0.095252305    0.172124748   -0.065266475
 140   Q   :   -0.230834881   -0.125623690   -0.086115407
 141   Q   :    0.138436483    0.207802830   -0.080039268
 142   Q   :    0.085804208   -0.084841872    0.173806791
 143   Q   :    0.020932740   -0.254684199    0.011458212
 144   Q   :   -0.042936761    0.173538422   -0.234385290
 145   Q   :    0.026144899    0.090452913    0.220738662
 146   Q   :   -0.099968415   -0.193752383   -0.196109294
 147   Q   :   -0.099986267    0.240934919    0.060765931
 148   Q   :    0.195106065   -0.050457200    0.139399394
 149   Q   :   -0.291416692   -0.002924359   -0.084040955
 150   Q   :    0.200623902   -0.098412670   -0.183803977
 151   Q   :    0.086012705    0.104255280    0.265743011
 152   Q   :    0.038543573   -0.291969905   -0.038969229
 153   Q   :   -0.126608131    0.121179437    0.240612581
 154   Q   :    0.088143101    0.176026145   -0.204905925
 155   Q   :    0.102163223   -0.245932116   -0.023255649
 156   Q   :    0.116978339    0.237500019    0.046291181
 157   Q   :   -0.212934377   -0.002731183   -0.017266009
 158   Q   :    0.008507439    0.248431882   -0.161946548
 159   Q   :   -0.229247525   -0.170280681    0.056623946
 160   Q   :    0.219203858   -0.066856419    0.100501214
 161   Q   :   -0.206292558   -0.137594142    0.135094416
 162   Q   :    0.046469192    0.251792492   -0.045600262
 163   Q   :    0.165159479   -0.115724396   -0.083276988
 164   Q   :   -0.066414751   -0.278333609    0.100409626
 165   Q   :    0.274361987    0.121742073   -0.029657780
 166   Q   :   -0.209775762    0.158890687   -0.060387738
 167   Q   :    0.097038455    0.238191523    0.068163898
 168   Q   :    0.112949890   -0.196960540   -0.085817849
 169   Q   :   -0.210478441   -0.034715339    0.014344235
 170   Q   :   -0.146975512   -0.191646024   -0.176199529
 171   Q   :   -0.022957522    0.257924970   -0.030237586
 172   Q   :    0.163276628   -0.074133415    0.214101864
 173   Q   :    0.060583044   -0.254714539    0.151352816
 174   Q   :   -0.186949234    0.042699241   -0.216923439
 175   Q   :    0.124928913    0.212781120    0.070866201
 176   Q   :   -0.217499856   -0.073193992   -0.171876746
 177   Q   :    0.258265036    0.100915683   -0.084793973
 178   Q   :   -0.044455621   -0.018975841    0.257847692
 179   Q   :    0.066914013    0.196711203    0.166522200
 180   Q   :   -0.205657611   -0.162196485   -0.019251947
 181   Q   :    0.146203191   -0.020264405   -0.151134495
 182   Q   :    0.229293488   -0.007171360    0.163925984
 183   Q   :   -0.036503660    0.195567449   -0.217768502
 184   Q   :   -0.196216657   -0.198263356    0.047773514
 185   Q   :   -0.243853949   -0.015131124    0.098374396
 186   Q   :    0.266749466    0.041302533    0.134361312
 187   Q   :   -0.008326606   -0.027542974   -0.226658040
 188   Q   :    0.066169652    0.269872363    0.036798187
 189   Q   :    0.211899201   -0.220577435    0.079613020
 190   Q   :   -0.278147955   -0.064277018   -0.108880440
 191   Q   :   -0.098177318    0.233866141   -0.078393417
 192   Q   :   -0.140623556   -0.250259013   -0.038753595
 193   Q   :    0.237928143    0.003419139    0.119195172
 194   Q   :    0.036512958   -0.150821179   -0.241657056
 195   Q   :   -0.253198670    0.060424493    0.114643842
 196   Q   :    0.219386590    0.086616025    0.121274686
 197   Q   :    0.083854903   -0.162128746    0.221411109
 198   Q   :   -0.050386919   -0.080480597   -0.227726119
 199   Q   :   -0.036120730    0.237568021    0.016720702
 200   Q   :   -0.145771041    0.000996860   -0.174174733
 201   Q   :    0.222432486   -0.168115992    0.049592045
 202   Q   :   -0.069028095    0.167636359    0.132352434
 203   Q   :    0.218812729   -0.103940669   -0.171703041
 204   Q   :   -0.223784511    0.027040911   -0.094830753
 205   Q   :    0.013818679    0.070735579    0.270104197
 206   Q   :    0.296344394   -0.086788563    0.045448596
 207   Q   :   -0.097429053    0.225099276    0.151700644
 208   Q   :   -0.198181710   -0.148770382   -0.194349849
 209   Q   :    0.103938483    0.018274798    0.256207434
 210   Q   :    0.128456908    0.154180287   -0.235788585
 211   Q   :   -0.231648085   -0.161351617   -0.018561998
 212   Q   :    0.206661424   -0.062962656   -0.155529976
 213   Q   :   -0.151039866   -0.190797559    0.156717191
 214   Q   :   -0.060194437    0.254829786    0.010220161
 215   Q   :   -0.238836361    0.205400995   -0.045268749
 216   Q   :    0.251861516    0.074288398   -0.103868889
 217   Q   :   -0.012873073   -0.282799531    0.157404169
 218   Q   :    0.231812872    0.100922916   -0.054815370
 219   Q   :   -0.115268177   -0.170896429   -0.114955838
 220   Q   :   -0.106798983    0.074582181    0.160363593
 221   Q   :   -0.109968684   -0.188134309   -0.208401422
 222   Q   :    0.236050101    0.099989409    0.001040036
 223   Q   :   -0.121786846    0.070625488    0.198836400
 224   Q   :   -0.116065474   -0.222350390    0.012786228
 225   Q   :    0.097249076    0.186507000    0.208470393
 226   Q   :    0.030749207    0.041074592   -0.206046765
 227   Q   :    0.163679472   -0.204312764    0.089070022
 228   Q   :   -0.064613055    0.115570849   -0.276961131
 229   Q   :   -0.106076928    0.094785419    0.183583411
 230   Q   :   -0.219277516   -0.053181027    0.211374456
 231   Q   :   -0.071261363    0.182207848   -0.227534940
 232   Q   :    0.284670170   -0.130152356    0.018666063
 233   Q   :   -0.239733463    0.146099408    0.086914998
 234   Q   :   -0.018657151   -0.261674318   -0.137735783
 235   Q   :    0.257605645    0.113785281    0.050447563
 236   Q   :   -0.309785115    0.059181209    0.081229903
 237   Q   :    0.067827196   -0.107758158   -0.236318915
 238   Q   :    0.243192117    0.052464160    0.158882360
 239   Q   :   -0.297441357   -0.043671444   -0.033344270
 240   Q   :    0.154352766    0.200318810   -0.119030276
 241   Q   :    0.145601152   -0.150812653    0.148800138
 242   Q   :   -0.242547229    0.070287501    0.088220403
 243   Q   :    0.110324250   -0.237153037    0.014852264
 244   Q   :    0.145839148    0.168051777   -0.096312605
 245   Q   :    0.229228614   -0.049345467   -0.087635142
 246   Q   :   -0.220989459    0.163468401   -0.096378563
 247   Q   :   -0.023276609   -0.109274708    0.189143401
 248   Q   :    0.245793285    0.116694781   -0.152992868
 249   Q   :    0.067456588   -0.191696655    0.219723372
 250   Q   :   -0.310810172    0.065402767   -0.065920387
 251   Q   :   -0.144844747    0.060894608   -0.273212938
 252   Q   :    0.064804489   -0.287191826    0.078127901
 253   Q   :    0.071569093    0.230260645    0.194963095
 254   Q   :   -0.064251833    0.224451357    0.111152485
 255   Q   :    0.210069660   -0.121964614   -0.035486822
 256   Q   :   -0.144594967   -0.110899367   -0.092514623
 257   Q   :   -0.005696794    0.152301361   -0.280210701
 258   Q   :   -0.154524076    0.068094898    0.231934558
 259   Q   :    0.154790311   -0.219132624    0.041782586
 260   Q   :   -0.166969152    0.173466191   -0.144353039
 261   Q   :   -0.056919711   -0.127031963    0.245319381
 262   Q   :    0.221013258   -0.034701930   -0.087987535
 263   Q   :    0.068093257    0.233918207   -0.162176413
 264   Q   :   -0.062343499   -0.264014456   -0.107844067
 265   Q   :    0.003411536    0.034611299    0.260077140
 266   Q   :   -0.187387483   -0.186862920   -0.060333553
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 546   Q   :   -0.265353975   -0.002789268   -0.061651598
 547   Q   :    0.131625161   -0.123344442   -0.153726020
 548   Q   :   -0.227305802    0.147941725   -0.050795237
 549   Q   :    0.063101045   -0.271041545    0.018384091
 550   Q   :    0.159692471    0.119406759    0.027144730
 551   Q   :   -0.251038183    0.044519810   -0.002218135
 552   Q   :    0.173480439    0.148967986    0.111094287
 553   Q   :    0.078348989   -0.204203976   -0.112970864
 554   Q   :    0.121438991   -0.040030390   -0.286114439
 555   Q   :    0.047959687   -0.162540426    0.212842100
 556   Q   :   -0.162168573    0.202821032    0.078554931
 557   Q   :   -0.074892582   -0.195280756    0.225563681
 558   Q   :    0.074802191   -0.095052244   -0.253641927
 559   Q   :    0.001250705    0.293684816    0.031166602
 560   Q   :    0.209678560   -0.051379827    0.151874792
 561   Q   :   -0.208600752   -0.131564101   -0.100747936
 562   Q   :    0.000938790    0.183908355   -0.049982673
 563   Q   :    0.071387787    0.285676538    0.018155015
 564   Q   :    0.155707343   -0.198298608    0.091360473
 565   Q   :   -0.213187894   -0.089349029   -0.115669276
 566   Q   :    0.218106405   -0.052917451   -0.227279319
 567   Q   :   -0.268910600    0.066652267   -0.075014896
 568   Q   :    0.059642889   -0.023991091    0.294040066
 569   Q   :   -0.128287602   -0.081409241   -0.267187610
 570   Q   :   -0.144218350    0.099454875    0.242401223
 571   Q   :    0.280136049   -0.022456004    0.024781854
 572   Q   :    0.135227410   -0.080811024    0.158649634
 573   Q   :   -0.068922136    0.297097588   -0.064415956
 574   Q   :   -0.078631271   -0.213739495   -0.093035314
 575   Q   :   -0.301841904    0.135730726    0.007820619
 576   Q   :    0.143473274   -0.012600716   -0.214860350
 577   Q   :    0.146829980   -0.122285211    0.211156723
 578   Q   :   -0.228065788    0.087340640    0.008157127
 579   Q   :    0.243648121    0.123658808    0.082317120
 580   Q   :   -0.012826161   -0.207404662   -0.085863732
 581   Q   :    0.238937102    0.136221190   -0.053398278
 582   Q   :   -0.212567305   -0.033251115   -0.205772784
 583   Q   :   -0.032244957   -0.104988640    0.253530132
 584   Q   :    0.028426439    0.197641107   -0.234019779
 585   Q   :    0.173587598    0.018986171    0.227353505
 586   Q   :   -0.202938384   -0.218241713    0.016276841
 587   Q   :    0.023415062   -0.101254697    0.244724840
 588   Q   :   -0.123952477    0.229607371   -0.086644678
 589   Q   :    0.091727298   -0.134394672   -0.156578934
 590   Q   :   -0.280777293    0.054362517    0.073246200
 591   Q   :    0.137217473    0.249288754   -0.189728293
 592   Q   :    0.144276590   -0.304145774    0.108057602
 593   Q   :    0.016881798   -0.075028697   -0.265964339
 594   Q   :   -0.221257485   -0.098168636    0.193457722
 595   Q   :    0.198985536    0.170699226    0.077066755
 596   Q   :   -0.179443921   -0.303470123   -0.011503914
 597   Q   :   -0.002764384    0.123429978   -0.283798062
 598   Q   :    0.196940180    0.178643455    0.291018270
 599   Q   :    0.160877845   -0.163907922    0.111509865
 600   Q   :   -0.018043206    0.023464283   -0.279130963
 601   Q   :   -0.150931806    0.144530958    0.158127098
 602   Q   :    0.089741356   -0.116447690   -0.202809351
 603   Q   :   -0.260800041   -0.004550140    0.088211657
 604   Q   :    0.168804730    0.122624900    0.117259113
 605   Q   :    0.038844826   -0.011725383   -0.285691458
 606   Q   :    0.180853486   -0.115064751    0.180527040
 607   Q   :   -0.225561778    0.127591857    0.100509190
 608   Q   :   -0.105382253   -0.135239254   -0.262986889
 609   Q   :   -0.009265152   -0.163327233    0.252888803
 610   Q   :    0.108639443    0.304678145    0.000950724
 611   Q   :   -0.176777611    0.065883971    0.192392268
 612   Q   :    0.240168526   -0.113789002    0.037301993
 613   Q   :   -0.061050673    0.045978302   -0.236780709
 614   Q   :   -0.115567387   -0.232287976   -0.190917671
 615   Q   :    0.282807265    0.005963602    0.053778883
 616   Q   :   -0.180854820    0.216040640    0.135546834
 617   Q   :   -0.075388515   -0.044500060   -0.318955088
 618   Q   :    0.083606547    0.227836901    0.072374299
 619   Q   :   -0.013437801   -0.191024274    0.240329271
 620   Q   :    0.258295615    0.146060754   -0.122342636
 621   Q   :   -0.246834345    0.130599605    0.065944585
 622   Q   :   -0.007535636   -0.281634667    0.054138367
 623   Q   :   -0.308083027    0.029070219   -0.094545561
 624   Q   :    0.053914738   -0.234419602    0.182716762
 625   Q   :    0.250536119    0.202996329   -0.087732596

Difference to translation invariance:
           :   -0.0000479375    0.0001887340    0.0004626482

Difference to rotation invariance:
           :    0.0058934606   -0.0035543816   -0.0020120525

Norm of the cartesian gradient     ...    6.3842168917
RMS gradient                       ...    0.1474371736
MAX gradient                       ...    0.3272987397

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

Total SCF gradient time            ...      226.467 sec

One electron gradient       ....      28.098 sec  ( 12.4%)
RI-J Coulomb gradient       ....      11.690 sec  (  5.2%)
COSX gradient               ....     143.350 sec  ( 63.3%)
XC gradient                 ....      17.114 sec  (  7.6%)

Maximum memory used throughout the entire SCFGRAD-calculation: 858.8 MB

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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... final006.orca.gbw
Electron density                                ... final006.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.063088, 20.151616 19.176258)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.84503      -1.69795       1.20258
Nuclear contribution   :    -10.47389      -4.24301     -13.29754
                        -----------------------------------------
Total Dipole Moment    :    -11.31892      -5.94096     -12.09496
                        -----------------------------------------
Magnitude (a.u.)       :     17.59833
Magnitude (Debye)      :     44.73139



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.001950     0.001549     0.001313 
Rotational constants in MHz :    58.469149    46.445979    39.372292 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -8.239666    -8.932918   -12.728392 
x,y,z [Debye]:   -20.943565   -22.705674   -32.353003 

 

Timings for individual modules:

Sum of individual times         ...     1003.300 sec (=  16.722 min)
GTO integral calculation        ...       14.029 sec (=   0.234 min)   1.4 %
SCF iterations                  ...      758.579 sec (=  12.643 min)  75.6 %
SCF Gradient evaluation         ...      230.692 sec (=   3.845 min)  23.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 16 minutes 51 seconds 891 msec
