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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

The basis set includes element-specific modifications.

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

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

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

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

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

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

================================================================================
                                       INPUT FILE
================================================================================
NAME = final049.orca.inp
|  1> ! NoMOPrint PrintBasis #MINIPRINT SMALLPRINT LARGEPRINT
|  2> ! ALLPOP XYZFILE
|  3> #! BP86 3-21G   TightSCF
|  4> ! ENGRAD
|  5> ! B3LYP NormalPNO PModel #DecontractAux
|  6> #! VerySlowConv 
|  7>  %maxcore 5000
|  8>  %scf  maxiter   500  end 
|  9> 
| 10> %pal
| 11>     nprocs 32
| 12> end
| 13> 
| 14> %basis
| 15>     NewGTO O    # New basis for oxygen
| 16>         "aug-cc-pVTZ"
| 17>     end
| 18>     NewGTO C    # New basis for carbon
| 19>         "aug-cc-pVTZ"
| 20>     end
| 21>     NewGTO H    # New basis for hydrogen
| 22>         "cc-pVTZ"
| 23>     end
| 24> end
| 25> 
| 26> * xyz 0   1
| 27>   C  10.99  8.66  11.31  #1
| 28>   H  10.55  8.43  10.3  #2
| 29>   H  10.33  8.48  12.12  #3
| 30>   C  11.49  10.11  11.23  #4
| 31>   H  11.78  10.44  12.24  #5
| 32>   H  12.36  10.15  10.67  #6
| 33>   C  10.29  11.05  10.78  #7
| 34>   H  9.53  11.01  11.52  #8
| 35>   H  10  10.67  9.8  #9
| 36>   C  10.63  12.55  10.64  #10
| 37>   H  10.33  12.91  9.64  #11
| 38>   H  11.7  12.85  10.78  #12
| 39>   O  9.82  13.35  11.56  #13
| 40>   H  9.9  14.3  11.52  #14
| 41>   O  11.95  7.64  11.46  #15
| 42>   H  12.41  7.71  12.31  #16
| 43>   O  13.31  14.76  10.08  #17
| 44>   H  13.93  15.34  10.41  #18
| 45>   H  12.41  15.16  10.4  #19
| 46>   O  13.13  9.22  13.8  #20
| 47>   H  13.72  9.99  13.53  #21
| 48>   H  12.55  9.67  14.42  #22
| 49>   O  7.75  12.03  13.44  #23
| 50>   H  8.07  11.36  14.04  #24
| 51>   H  8.57  12.2  12.97  #25
| 52>   O  15.1  12.8  10.93  #26
| 53>   H  14.43  13.4  10.62  #27
| 54>   H  15.91  13.31  11.12  #28
| 55>   O  6.53  12.86  10.74  #29
| 56>   H  6.02  12.36  10.13  #30
| 57>   H  7.02  12.28  11.3  #31
| 58>   O  11.02  11.13  14.86  #32
| 59>   H  11.36  11.89  14.39  #33
| 60>   H  11.55  11.15  15.67  #34
| 61>   O  4.92  11.64  8.67  #35
| 62>   H  5.34  11.86  7.84  #36
| 63>   H  4.82  10.66  8.69  #37
| 64>   O  14.98  7.35  14.38  #38
| 65>   H  15.18  6.92  13.57  #39
| 66>   H  14.52  8.19  14.28  #40
| 67>   O  12.49  6.32  15.23  #41
| 68>   H  13.41  6.43  14.85  #42
| 69>   H  11.78  6.55  14.65  #43
| 70>   O  8.24  13.76  16.15  #44
| 71>   H  8.16  13.34  15.27  #45
| 72>   H  7.45  13.33  16.59  #46
| 73>   O  7.64  13.47  8.2  #47
| 74>   H  7.38  13.51  9.15  #48
| 75>   H  7.21  14.38  8  #49
| 76>   O  10.36  5.39  11.12  #50
| 77>   H  10.89  6.19  10.96  #51
| 78>   H  10.85  4.56  10.9  #52
| 79>   O  11.01  10.14  6.49  #53
| 80>   H  11.39  10.11  7.38  #54
| 81>   H  10.15  9.73  6.65  #55
| 82>   O  5.38  15.32  11.18  #56
| 83>   H  5.75  14.45  11.12  #57
| 84>   H  4.65  15.3  10.51  #58
| 85>   O  10.97  15.99  10.86  #59
| 86>   H  10.92  16.75  11.47  #60
| 87>   H  10.46  16.28  10.1  #61
| 88>   O  12.78  10.88  8.42  #62
| 89>   H  12.72  11.74  7.97  #63
| 90>   H  13.56  10.37  8.13  #64
| 91>   O  13.23  11.14  16.7  #65
| 92>   H  13.56  11.71  15.96  #66
| 93>   H  13.57  10.23  16.7  #67
| 94>   O  8.41  9.95  15.28  #68
| 95>   H  8.13  9.71  16.17  #69
| 96>   H  9.32  10.17  15.41  #70
| 97>   O  10.12  6.6  14.03  #71
| 98>   H  10.14  6.11  13.24  #72
| 99>   H  9.25  6.98  14.08  #73
|100>   O  4.63  11.5  13.09  #74
|101>   H  5.05  10.67  12.93  #75
|102>   H  5.32  12.12  12.81  #76
|103>   O  12.9  13.39  7.37  #77
|104>   H  12.47  13.83  6.64  #78
|105>   H  13.08  14.11  7.98  #79
|106>   O  15.45  10.79  13.24  #80
|107>   H  16.17  10.24  13  #81
|108>   H  15.4  11.32  12.43  #82
|109>   O  13.84  7  9.57  #83
|110>   H  13.28  7.47  10.23  #84
|111>   H  13.77  6.01  9.56  #85
|112>   O  12.23  13.66  13.8  #86
|113>   H  11.82  14.34  14.4  #87
|114>   H  11.64  13.66  13.03  #88
|115>   O  17.58  13.79  11.91  #89
|116>   H  17.38  14.02  12.86  #90
|117>   H  18.13  12.99  11.9  #91
|118>   Q  0.6645  5.43$  12.45$  16.82$
|119>   Q  0.6645  5.83$  12.52$  18.32$
|120>   Q  -1.3290  5.88$  12.77$  17.52$
|121>   Q  0.6645  9.99$  10.69$  3.67$
|122>   Q  0.6645  11.05$  10.7$  4.8$
|123>   Q  -1.3290  10.76$  10.8$  3.97$
|124>   Q  0.6645  11.09$  5.96$  6.01$
|125>   Q  0.6645  11.77$  7.27$  5.2$
|126>   Q  -1.3290  11.69$  6.46$  5.53$
|127>   Q  0.6645  8.97$  5.64$  19.87$
|128>   Q  0.6645  8.02$  6.51$  19.1$
|129>   Q  -1.3290  8.75$  6.11$  19.22$
|130>   Q  0.6645  5.05$  19.72$  9.26$
|131>   Q  0.6645  5.34$  18.24$  9.08$
|132>   Q  -1.3290  4.86$  18.95$  9.04$
|133>   Q  0.6645  15.18$  7.8$  3.39$
|134>   Q  0.6645  15.17$  8.63$  2.09$
|135>   Q  -1.3290  14.89$  8.42$  2.86$
|136>   Q  0.6645  9.85$  18.1$  9.43$
|137>   Q  0.6645  9.69$  17.33$  8.19$
|138>   Q  -1.3290  9.58$  17.44$  8.99$
|139>   Q  0.6645  6.6$  4.73$  8.91$
|140>   Q  0.6645  5.11$  4.52$  8.64$
|141>   Q  -1.3290  5.84$  4.95$  8.65$
|142>   Q  0.6645  6.46$  2.87$  14.89$
|143>   Q  0.6645  7.17$  3.15$  13.45$
|144>   Q  -1.3290  6.54$  2.91$  14.02$
|145>   Q  0.6645  5.34$  14.59$  18.39$
|146>   Q  0.6645  4.67$  15.08$  19.69$
|147>   Q  -1.3290  5.17$  15.14$  19$
|148>   Q  0.6645  11.06$  7.19$  1.73$
|149>   Q  0.6645  10.71$  7.13$  0.14$
|150>   Q  -1.3290  10.87$  6.84$  0.94$
|151>   Q  0.6645  17.42$  6.27$  8.58$
|152>   Q  0.6645  17.63$  4.7$  8.6$
|153>   Q  -1.3290  17.86$  5.52$  8.54$
|154>   Q  0.6645  17.04$  9.41$  11.06$
|155>   Q  0.6645  18.02$  8.63$  12.03$
|156>   Q  -1.3290  17.27$  8.98$  11.79$
|157>   Q  0.6645  14.5$  17.7$  4.61$
|158>   Q  0.6645  15.25$  18.15$  5.93$
|159>   Q  -1.3290  14.81$  17.6$  5.38$
|160>   Q  0.6645  16.71$  13.02$  17.17$
|161>   Q  0.6645  18.1$  12.74$  17.58$
|162>   Q  -1.3290  17.32$  12.54$  17.32$
|163>   Q  0.6645  12.71$  8.38$  2.91$
|164>   Q  0.6645  11.36$  9.13$  3.36$
|165>   Q  -1.3290  11.86$  8.47$  3.07$
|166>   Q  0.6645  16.13$  12.33$  2.4$
|167>   Q  0.6645  17.04$  11.59$  3.49$
|168>   Q  -1.3290  16.82$  11.88$  2.69$
|169>   Q  0.6645  13.93$  13.18$  14.42$
|170>   Q  0.6645  15.18$  12.23$  14.35$
|171>   Q  -1.3290  14.59$  12.72$  14.71$
|172>   Q  0.6645  20.09$  8.5$  13.17$
|173>   Q  0.6645  19.7$  7.42$  12.14$
|174>   Q  -1.3290  19.8$  8.22$  12.41$
|175>   Q  0.6645  3.12$  8.53$  8.01$
|176>   Q  0.6645  4.41$  8.5$  8.83$
|177>   Q  -1.3290  3.71$  8.85$  8.49$
|178>   Q  0.6645  17.59$  10.27$  18.01$
|179>   Q  0.6645  18.34$  9.11$  18.6$
|180>   Q  -1.3290  17.72$  9.45$  18.18$
|181>   Q  0.6645  8.25$  12.84$  2.52$
|182>   Q  0.6645  8.23$  11.98$  1.16$
|183>   Q  -1.3290  8.07$  12.67$  1.69$
|184>   Q  0.6645  13.87$  20.49$  14.57$
|185>   Q  0.6645  14.58$  19.75$  15.57$
|186>   Q  -1.3290  14.29$  20.45$  15.23$
|187>   Q  0.6645  7.94$  8.6$  7.88$
|188>   Q  0.6645  8.06$  9.85$  6.99$
|189>   Q  -1.3290  8.24$  9.08$  7.27$
|190>   Q  0.6645  15.19$  14.55$  17.55$
|191>   Q  0.6645  15.4$  15.93$  18.17$
|192>   Q  -1.3290  15.49$  15.36$  17.57$
|193>   Q  0.6645  11.1$  8.28$  19.98$
|194>   Q  0.6645  10.34$  7.04$  19.95$
|195>   Q  -1.3290  10.89$  7.54$  20.27$
|196>   Q  0.6645  6.65$  9.99$  2.77$
|197>   Q  0.6645  5.54$  10.51$  1.8$
|198>   Q  -1.3290  5.93$  10.36$  2.55$
|199>   Q  0.6645  16.22$  13.99$  8.02$
|200>   Q  0.6645  16.38$  14.94$  6.74$
|201>   Q  -1.3290  16.42$  14.72$  7.59$
|202>   Q  0.6645  16.19$  2.01$  18.48$
|203>   Q  0.6645  15.49$  3.14$  19.05$
|204>   Q  -1.3290  15.84$  2.44$  19.08$
|205>   Q  0.6645  18.87$  11.29$  12.99$
|206>   Q  0.6645  19.37$  11.53$  11.51$
|207>   Q  -1.3290  19.34$  11.65$  12.36$
|208>   Q  0.6645  14.38$  1.28$  9.42$
|209>   Q  0.6645  14.62$  0.18$  10.17$
|210>   Q  -1.3290  14.5$  0.95$  10.1$
|211>   Q  0.6645  13.95$  1.86$  6.31$
|212>   Q  0.6645  14.24$  0.8$  5.29$
|213>   Q  -1.3290  13.96$  1.09$  6$
|214>   Q  0.6645  11.94$  18.59$  12.89$
|215>   Q  0.6645  10.66$  17.75$  13.36$
|216>   Q  -1.3290  11.44$  17.86$  13.01$
|217>   Q  0.6645  9.23$  17.83$  6.08$
|218>   Q  0.6645  10.66$  18.4$  6.27$
|219>   Q  -1.3290  10.04$  17.83$  6.29$
|220>   Q  0.6645  9.56$  10.66$  19.38$
|221>   Q  0.6645  9.34$  12.15$  19.33$
|222>   Q  -1.3290  9.12$  11.37$  19.53$
|223>   Q  0.6645  16.91$  2.91$  10.3$
|224>   Q  0.6645  16.95$  2.46$  8.9$
|225>   Q  -1.3290  17.17$  2.96$  9.51$
|226>   Q  0.6645  5.61$  19.56$  15.25$
|227>   Q  0.6645  5.44$  19.47$  13.74$
|228>   Q  -1.3290  5.46$  19.87$  14.49$
|229>   Q  0.6645  19.41$  5.27$  7.49$
|230>   Q  0.6645  20.96$  5.27$  7.67$
|231>   Q  -1.3290  20.21$  5.1$  7.28$
|232>   Q  0.6645  6.78$  11.71$  5.62$
|233>   Q  0.6645  7.67$  12.28$  6.77$
|234>   Q  -1.3290  7.5$  11.81$  6.07$
|235>   Q  0.6645  13.53$  17.97$  10.64$
|236>   Q  0.6645  12.98$  17.67$  9.24$
|237>   Q  -1.3290  13.17$  18.17$  9.92$
|238>   Q  0.6645  2.73$  17.36$  13.1$
|239>   Q  0.6645  2.19$  16$  13.18$
|240>   Q  -1.3290  2.81$  16.56$  13.05$
|241>   Q  0.6645  12.49$  16.67$  16.68$
|242>   Q  0.6645  11.5$  17.28$  17.63$
|243>   Q  -1.3290  12.24$  17.26$  17.21$
|244>   Q  0.6645  6.94$  4.5$  3.44$
|245>   Q  0.6645  8.19$  5.01$  2.64$
|246>   Q  -1.3290  7.4$  4.65$  2.75$
|247>   Q  0.6645  13.38$  8.01$  7.3$
|248>   Q  0.6645  14.81$  8.31$  6.72$
|249>   Q  -1.3290  14.02$  8.52$  7.04$
|250>   Q  0.6645  14.89$  17.33$  15.48$
|251>   Q  0.6645  15.67$  18.14$  16.54$
|252>   Q  -1.3290  15.28$  18.01$  15.81$
|253>   Q  0.6645  8.7$  5.2$  6.5$
|254>   Q  0.6645  9.97$  4.48$  7.06$
|255>   Q  -1.3290  9.52$  5.14$  6.77$
|256>   Q  0.6645  18.22$  6.62$  16.63$
|257>   Q  0.6645  19.65$  6.27$  16.69$
|258>   Q  -1.3290  18.99$  6.58$  16.32$
|259>   Q  0.6645  3.68$  3.87$  10.18$
|260>   Q  0.6645  4.72$  2.84$  9.84$
|261>   Q  -1.3290  4.1$  3.37$  9.66$
|262>   Q  0.6645  14.83$  16.74$  12.66$
|263>   Q  0.6645  15.83$  17.81$  12.1$
|264>   Q  -1.3290  15.28$  17.15$  12.08$
|265>   Q  0.6645  15.96$  6.77$  16.37$
|266>   Q  0.6645  16.81$  7.71$  17.24$
|267>   Q  -1.3290  16.39$  6.98$  17.08$
|268>   Q  0.6645  5.89$  7.88$  14.68$
|269>   Q  0.6645  6.84$  8.99$  14.4$
|270>   Q  -1.3290  6.23$  8.47$  14.21$
|271>   Q  0.6645  9.22$  17.64$  19.16$
|272>   Q  0.6645  9.75$  19.02$  18.86$
|273>   Q  -1.3290  9.83$  18.2$  18.98$
|274>   Q  0.6645  10.34$  16.27$  15.42$
|275>   Q  0.6645  9.68$  14.95$  15.55$
|276>   Q  -1.3290  10.29$  15.45$  15.33$
|277>   Q  0.6645  2.92$  8.35$  17.24$
|278>   Q  0.6645  2.81$  8.65$  15.65$
|279>   Q  -1.3290  3.15$  8.67$  16.46$
|280>   Q  0.6645  12.36$  20.81$  13.06$
|281>   Q  0.6645  13.49$  20.21$  12.16$
|282>   Q  -1.3290  12.92$  20.24$  12.81$
|283>   Q  0.6645  15.56$  19.96$  11.41$
|284>   Q  0.6645  14.46$  19.52$  10.31$
|285>   Q  -1.3290  14.95$  20.07$  10.78$
|286>   Q  0.6645  20.67$  10.42$  9.65$
|287>   Q  0.6645  20.12$  11.71$  8.96$
|288>   Q  -1.3290  20.12$  11.03$  9.5$
|289>   Q  0.6645  7.33$  18.44$  4.45$
|290>   Q  0.6645  6.53$  18.65$  3.14$
|291>   Q  -1.3290  7.2$  18.74$  3.67$
|292>   Q  0.6645  6.85$  22.5$  13.31$
|293>   Q  0.6645  6.69$  21.34$  14.25$
|294>   Q  -1.3290  7.08$  21.8$  13.71$
|295>   Q  0.6645  4.4$  13.16$  2.09$
|296>   Q  0.6645  4.47$  13.13$  3.63$
|297>   Q  -1.3290  4.23$  13.43$  2.87$
|298>   Q  0.6645  3.58$  16.89$  6.71$
|299>   Q  0.6645  4.86$  15.95$  6.63$
|300>   Q  -1.3290  4.05$  16.22$  6.47$
|301>   Q  0.6645  18.96$  18.27$  9.91$
|302>   Q  0.6645  18.08$  16.98$  10.34$
|303>   Q  -1.3290  18.5$  17.78$  10.43$
|304>   Q  0.6645  7.06$  15.94$  6.13$
|305>   Q  0.6645  6.86$  16.71$  7.42$
|306>   Q  -1.3290  6.75$  16.06$  6.86$
|307>   Q  0.6645  18.77$  5.35$  14.66$
|308>   Q  0.6645  19$  4.09$  13.91$
|309>   Q  -1.3290  18.99$  4.94$  13.98$
|310>   Q  0.6645  5.35$  1.71$  11.54$
|311>   Q  0.6645  6.19$  1.02$  10.36$
|312>   Q  -1.3290  5.87$  1.67$  10.83$
|313>   Q  0.6645  11.69$  0.84$  6.18$
|314>   Q  0.6645  10.6$  1.53$  5.19$
|315>   Q  -1.3290  10.95$  1.16$  5.92$
|316>   Q  0.6645  7.87$  10.19$  18.46$
|317>   Q  0.6645  7.33$  8.75$  18.17$
|318>   Q  -1.3290  7.75$  9.48$  18.02$
|319>   Q  0.6645  16.79$  0.47$  8.03$
|320>   Q  0.6645  16.38$  0.89$  6.57$
|321>   Q  -1.3290  16.56$  1.01$  7.41$
|322>   Q  0.6645  15.02$  11.97$  7.81$
|323>   Q  0.6645  16.31$  12.1$  6.95$
|324>   Q  -1.3290  15.87$  12.04$  7.67$
|325>   Q  0.6645  2.02$  13.46$  6.72$
|326>   Q  0.6645  2.41$  14.76$  6.02$
|327>   Q  -1.3290  1.88$  14.23$  6.42$
|328>   Q  0.6645  6.45$  4.22$  5.48$
|329>   Q  0.6645  6.45$  5.39$  6.51$
|330>   Q  -1.3290  6.74$  4.93$  5.83$
|331>   Q  0.6645  19.94$  10.18$  6.26$
|332>   Q  0.6645  19.27$  11.27$  6.89$
|333>   Q  -1.3290  19.36$  10.51$  6.71$
|334>   Q  0.6645  14.75$  7.85$  19.98$
|335>   Q  0.6645  15.59$  8.49$  18.86$
|336>   Q  -1.3290  14.97$  8.45$  19.41$
|337>   Q  0.6645  18.7$  15.25$  16.88$
|338>   Q  0.6645  17.39$  15.86$  16.82$
|339>   Q  -1.3290  18.15$  15.79$  16.54$
|340>   Q  0.6645  2.83$  10.01$  10.49$
|341>   Q  0.6645  2.49$  11.39$  11.18$
|342>   Q  -1.3290  2.31$  10.58$  10.89$
|343>   Q  0.6645  9.26$  14.23$  1.54$
|344>   Q  0.6645  10.74$  13.94$  1.75$
|345>   Q  -1.3290  10.07$  14.44$  1.61$
|346>   Q  0.6645  14.68$  13.65$  4$
|347>   Q  0.6645  13.81$  12.3$  3.9$
|348>   Q  -1.3290  14.14$  13.07$  3.68$
|349>   Q  0.6645  10.11$  0.12$  9.31$
|350>   Q  0.6645  10.31$  0.18$  10.92$
|351>   Q  -1.3290  10.56$  0.17$  10.08$
|352>   Q  0.6645  15.41$  7.28$  8.6$
|353>   Q  0.6645  16.57$  8.32$  8.53$
|354>   Q  -1.3290  16.17$  7.59$  8.32$
|355>   Q  0.6645  8.51$  8.6$  3.24$
|356>   Q  0.6645  8.47$  9.41$  1.79$
|357>   Q  -1.3290  8.5$  9.26$  2.66$
|358>   Q  0.6645  3.09$  11.61$  7.74$
|359>   Q  0.6645  2.54$  10.9$  6.65$
|360>   Q  -1.3290  2.77$  11.57$  7$
|361>   Q  0.6645  15.88$  10.65$  5.12$
|362>   Q  0.6645  17.38$  10.06$  5.42$
|363>   Q  -1.3290  16.77$  10.57$  5.09$
|364>   Q  0.6645  12.61$  19.58$  6.62$
|365>   Q  0.6645  11.88$  20$  5.25$
|366>   Q  -1.3290  11.97$  19.82$  6.1$
|367>   Q  0.6645  17.57$  11.21$  15.39$
|368>   Q  0.6645  19.04$  11.58$  15.19$
|369>   Q  -1.3290  18.35$  11.11$  15.05$
|370>   Q  0.6645  6.41$  17.95$  16.29$
|371>   Q  0.6645  5.34$  18.48$  17.38$
|372>   Q  -1.3290  5.95$  18.53$  16.74$
|373>   Q  0.6645  6.43$  16.87$  14.27$
|374>   Q  0.6645  6.32$  16.08$  15.43$
|375>   Q  -1.3290  6.72$  16.6$  14.97$
|376>   Q  0.6645  11.8$  10.11$  19.34$
|377>   Q  0.6645  11.75$  9.05$  18.28$
|378>   Q  -1.3290  11.44$  9.53$  18.87$
|379>   Q  0.6645  8.91$  21.04$  14.71$
|380>   Q  0.6645  9.02$  21.22$  16.16$
|381>   Q  -1.3290  9.29$  20.92$  15.43$
|382>   Q  0.6645  6.53$  17.87$  12.1$
|383>   Q  0.6645  5.37$  16.89$  12.33$
|384>   Q  -1.3290  5.81$  17.62$  12.45$
|385>   Q  0.6645  10$  21.45$  7.29$
|386>   Q  0.6645  8.62$  21.95$  7.55$
|387>   Q  -1.3290  9.25$  21.44$  7.69$
|388>   Q  0.6645  13.44$  1.39$  13.53$
|389>   Q  0.6645  13.99$  1.35$  12.2$
|390>   Q  -1.3290  14.03$  1.56$  12.99$
|391>   Q  0.6645  21.18$  8.78$  10.76$
|392>   Q  0.6645  22.53$  9.73$  10.56$
|393>   Q  -1.3290  21.89$  9.11$  10.38$
|394>   Q  0.6645  11.24$  3.38$  14.16$
|395>   Q  0.6645  11.49$  3.14$  12.56$
|396>   Q  -1.3290  11.06$  3.17$  13.33$
|397>   Q  0.6645  16.84$  10.88$  9.08$
|398>   Q  0.6645  18.2$  10.25$  9.18$
|399>   Q  -1.3290  17.36$  10.25$  9.21$
|400>   Q  0.6645  13.81$  8.05$  17.97$
|401>   Q  0.6645  12.88$  7.67$  16.67$
|402>   Q  -1.3290  13.28$  8.16$  17.27$
|403>   Q  0.6645  1.5$  11.86$  13.78$
|404>   Q  0.6645  2.53$  11.56$  14.93$
|405>   Q  -1.3290  1.75$  11.66$  14.58$
|406>   Q  0.6645  17.45$  0.44$  16.91$
|407>   Q  0.6645  17.05$  1.83$  16.35$
|408>   Q  -1.3290  17.25$  1.24$  16.93$
|409>   Q  0.6645  4.02$  10.55$  15.97$
|410>   Q  0.6645  4.45$  11.43$  14.81$
|411>   Q  -1.3290  4.21$  11.28$  15.63$
|412>   Q  0.6645  13.4$  4.72$  2.84$
|413>   Q  0.6645  12.78$  5.32$  4.09$
|414>   Q  -1.3290  13.2$  4.73$  3.63$
|415>   Q  0.6645  6.28$  6.99$  8.69$
|416>   Q  0.6645  6.41$  7.97$  9.78$
|417>   Q  -1.3290  6.41$  7.77$  8.99$
|418>   Q  0.6645  3.06$  13.86$  11.56$
|419>   Q  0.6645  2.5$  14.06$  10.13$
|420>   Q  -1.3290  2.53$  13.72$  10.9$
|421>   Q  0.6645  14.19$  2.07$  16.83$
|422>   Q  0.6645  14.24$  0.62$  16.3$
|423>   Q  -1.3290  13.98$  1.28$  16.77$
|424>   Q  0.6645  5.54$  12.18$  20.7$
|425>   Q  0.6645  6.88$  11.7$  20.08$
|426>   Q  -1.3290  6.03$  11.86$  20.11$
|427>   Q  0.6645  16.58$  15.47$  4.38$
|428>   Q  0.6645  15.28$  15.68$  4.99$
|429>   Q  -1.3290  15.85$  15.2$  4.69$
|430>   Q  0.6645  18.3$  17.4$  15.5$
|431>   Q  0.6645  17.16$  18.41$  15.19$
|432>   Q  -1.3290  17.96$  18.1$  15.12$
|433>   Q  0.6645  17.55$  18.9$  11.7$
|434>   Q  0.6645  17.15$  19.82$  12.86$
|435>   Q  -1.3290  17.03$  19.39$  12.16$
|436>   Q  0.6645  14.4$  4.34$  17.3$
|437>   Q  0.6645  13.51$  3.92$  16.13$
|438>   Q  -1.3290  14.2$  3.93$  16.56$
|439>   Q  0.6645  7.66$  20.36$  12.11$
|440>   Q  0.6645  8.7$  19.5$  11.21$
|441>   Q  -1.3290  7.96$  19.85$  11.48$
|442>   Q  0.6645  15.68$  3.01$  15.06$
|443>   Q  0.6645  16.4$  1.83$  14.34$
|444>   Q  -1.3290  16.33$  2.52$  14.82$
|445>   Q  0.6645  12.76$  6.89$  21.06$
|446>   Q  0.6645  13.91$  6.24$  21.84$
|447>   Q  -1.3290  13.58$  6.71$  21.22$
|448>   Q  0.6645  11.64$  15.34$  4.67$
|449>   Q  0.6645  12.81$  14.35$  4.32$
|450>   Q  -1.3290  12.14$  14.68$  4.78$
|451>   Q  0.6645  12.44$  14.74$  20.15$
|452>   Q  0.6645  13.32$  13.93$  19.27$
|453>   Q  -1.3290  12.58$  14.21$  19.53$
|454>   Q  0.6645  15.42$  3.09$  12.24$
|455>   Q  0.6645  16.12$  4.51$  11.77$
|456>   Q  -1.3290  15.8$  3.69$  11.71$
|457>   Q  0.6645  1.73$  9.5$  14.08$
|458>   Q  0.6645  1.07$  8.14$  13.89$
|459>   Q  -1.3290  1.62$  8.68$  14.23$
|460>   Q  0.6645  13.69$  21.41$  7.68$
|461>   Q  0.6645  13.38$  20.41$  8.81$
|462>   Q  -1.3290  13.8$  20.75$  8.16$
|463>   Q  0.6645  9.12$  4.49$  12.01$
|464>   Q  0.6645  7.82$  5.23$  11.98$
|465>   Q  -1.3290  8.32$  4.6$  12.21$
|466>   Q  0.6645  17.75$  14.31$  15.39$
|467>   Q  0.6645  16.27$  13.91$  14.98$
|468>   Q  -1.3290  17.11$  13.97$  14.91$
|469>   Q  0.6645  6.38$  3.1$  17.77$
|470>   Q  0.6645  7.55$  3.63$  16.92$
|471>   Q  -1.3290  6.98$  3.05$  17.16$
|472>   Q  0.6645  8.92$  0.48$  12.98$
|473>   Q  0.6645  10.13$  1.48$  12.94$
|474>   Q  -1.3290  9.68$  0.79$  12.74$
|475>   Q  0.6645  14.95$  4.15$  5.69$
|476>   Q  0.6645  13.54$  4.35$  5.62$
|477>   Q  -1.3290  14.23$  4.14$  6.03$
|478>   Q  0.6645  4.15$  3.15$  6.38$
|479>   Q  0.6645  4.9$  2.43$  5.28$
|480>   Q  -1.3290  4.82$  2.8$  6.05$
|481>   Q  0.6645  16.84$  6.97$  11.81$
|482>   Q  0.6645  17.61$  5.91$  12.72$
|483>   Q  -1.3290  16.98$  6.2$  12.21$
|484>   Q  0.6645  10.38$  20.47$  10.19$
|485>   Q  0.6645  11.32$  19.12$  10.28$
|486>   Q  -1.3290  10.59$  19.62$  10.37$
|487>   Q  0.6645  16.48$  5.56$  4.14$
|488>   Q  0.6645  17$  6.91$  4.63$
|489>   Q  -1.3290  16.58$  6.38$  4.12$
|490>   Q  0.6645  12$  16.36$  7.12$
|491>   Q  0.6645  13.45$  16.93$  6.83$
|492>   Q  -1.3290  12.73$  16.76$  7.32$
|493>   Q  0.6645  13.96$  5.48$  19.92$
|494>   Q  0.6645  13.21$  4.35$  19.16$
|495>   Q  -1.3290  13.85$  4.87$  19.31$
|496>   Q  0.6645  11.99$  2.11$  18.63$
|497>   Q  0.6645  11.21$  3.21$  19.33$
|498>   Q  -1.3290  11.81$  2.92$  18.83$
|499>   Q  0.6645  2.43$  16.01$  9.34$
|500>   Q  0.6645  2.96$  15.23$  8.11$
|501>   Q  -1.3290  2.91$  15.45$  8.93$
|502>   Q  0.6645  12.14$  1.02$  15.42$
|503>   Q  0.6645  11.09$  0.24$  14.65$
|504>   Q  -1.3290  11.85$  0.59$  14.76$
|505>   Q  0.6645  2.89$  5.91$  11.42$
|506>   Q  0.6645  3.72$  5.11$  12.53$
|507>   Q  -1.3290  3.58$  5.5$  11.77$
|508>   Q  0.6645  9.36$  3.3$  3.64$
|509>   Q  0.6645  8.79$  1.91$  3.75$
|510>   Q  -1.3290  9.37$  2.5$  3.86$
|511>   Q  0.6645  10.21$  5.72$  2.45$
|512>   Q  0.6645  9.83$  6.28$  3.74$
|513>   Q  -1.3290  9.9$  5.66$  3.18$
|514>   Q  0.6645  3.36$  19.69$  12.47$
|515>   Q  0.6645  4.24$  19.44$  11.19$
|516>   Q  -1.3290  3.82$  19.91$  11.78$
|517>   Q  0.6645  19$  9.48$  14.95$
|518>   Q  0.6645  19.53$  8.07$  15.41$
|519>   Q  -1.3290  19.66$  8.88$  15.13$
|520>   Q  0.6645  6.98$  15.86$  19$
|521>   Q  0.6645  8.42$  15.32$  19.3$
|522>   Q  -1.3290  7.81$  15.92$  19.26$
|523>   Q  0.6645  19.29$  5.32$  11.64$
|524>   Q  0.6645  19$  5.85$  10.27$
|525>   Q  -1.3290  19.41$  5.83$  10.99$
|526>   Q  0.6645  11.36$  1.96$  10.26$
|527>   Q  0.6645  12.46$  3.17$  10.24$
|528>   Q  -1.3290  11.68$  2.79$  10.38$
|529>   Q  0.6645  12.86$  19.18$  17.41$
|530>   Q  0.6645  13.25$  20.55$  16.78$
|531>   Q  -1.3290  12.95$  20.01$  17.41$
|532>   Q  0.6645  6.47$  15.71$  3.17$
|533>   Q  0.6645  5.09$  16.05$  2.57$
|534>   Q  -1.3290  5.92$  16.04$  2.59$
|535>   Q  0.6645  8.01$  8.13$  5.48$
|536>   Q  0.6645  7.82$  6.73$  4.97$
|537>   Q  -1.3290  7.97$  7.51$  4.89$
|538>   Q  0.6645  8.49$  14.87$  4.66$
|539>   Q  0.6645  8.78$  16.22$  4.06$
|540>   Q  -1.3290  8.33$  15.69$  4.5$
|541>   Q  0.6645  9.14$  18.77$  15.07$
|542>   Q  0.6645  8.49$  17.43$  14.69$
|543>   Q  -1.3290  9.12$  17.97$  14.77$
|544>   Q  0.6645  9.28$  5.4$  15.8$
|545>   Q  0.6645  9.09$  5.68$  17.38$
|546>   Q  -1.3290  8.92$  5.35$  16.58$
|547>   Q  0.6645  4.66$  7.71$  16.11$
|548>   Q  0.6645  4.85$  6.22$  15.68$
|549>   Q  -1.3290  5.11$  6.99$  15.94$
|550>   Q  0.6645  14.5$  3.9$  9.55$
|551>   Q  0.6645  13.57$  4.21$  8.23$
|552>   Q  -1.3290  13.79$  4.09$  9.07$
|553>   Q  0.6645  3.72$  14.88$  15.62$
|554>   Q  0.6645  4.02$  15.66$  14.4$
|555>   Q  -1.3290  4.22$  15.29$  15.15$
|556>   Q  0.6645  17.79$  15.06$  10.64$
|557>   Q  0.6645  17.52$  15.3$  9.19$
|558>   Q  -1.3290  17.93$  15.42$  9.89$
|559>   Q  0.6645  8$  3.67$  10.41$
|560>   Q  0.6645  9.04$  4.01$  9.3$
|561>   Q  -1.3290  8.29$  3.67$  9.6$
|562>   Q  0.6645  9.67$  0.57$  17.91$
|563>   Q  0.6645  8.64$  1.55$  17.31$
|564>   Q  -1.3290  8.95$  0.79$  17.54$
|565>   Q  0.6645  2.67$  19.31$  6.36$
|566>   Q  0.6645  3.65$  19.08$  7.44$
|567>   Q  -1.3290  3.17$  18.83$  6.78$
|568>   Q  0.6645  9.84$  12.74$  4.01$
|569>   Q  0.6645  8.49$  12.55$  4.9$
|570>   Q  -1.3290  9.04$  12.88$  4.29$
|571>   Q  0.6645  6.68$  19.33$  6.92$
|572>   Q  0.6645  8.18$  19.63$  7$
|573>   Q  -1.3290  7.46$  19.25$  6.72$
|574>   Q  0.6645  12.81$  12.91$  2.18$
|575>   Q  0.6645  11.86$  11.7$  2.19$
|576>   Q  -1.3290  12.19$  12.41$  1.88$
|577>   Q  0.6645  13.68$  17.62$  18.81$
|578>   Q  0.6645  15$  18.28$  18.93$
|579>   Q  -1.3290  14.39$  17.8$  19.19$
|580>   Q  0.6645  10.58$  15.93$  2.52$
|581>   Q  0.6645  10.5$  17.45$  2.53$
|582>   Q  -1.3290  10.75$  16.7$  2.84$
|583>   Q  0.6645  5.37$  6.46$  11.41$
|584>   Q  0.6645  6.16$  7.61$  12.09$
|585>   Q  -1.3290  6.04$  6.94$  11.61$
|586>   Q  0.6645  16.71$  19.49$  7.1$
|587>   Q  0.6645  15.28$  20.05$  7.02$
|588>   Q  -1.3290  15.98$  19.69$  6.73$
|589>   Q  0.6645  20.04$  2.65$  11.68$
|590>   Q  0.6645  19.31$  2.94$  10.32$
|591>   Q  -1.3290  19.98$  2.89$  10.85$
|592>   Q  0.6645  2.91$  8.91$  4.47$
|593>   Q  0.6645  2.39$  10.15$  4.28$
|594>   Q  -1.3290  2.55$  9.55$  4.77$
|595>   Q  0.6645  19.33$  14.28$  9.21$
|596>   Q  0.6645  20.66$  14.71$  8.51$
|597>   Q  -1.3290  20.06$  14.17$  8.79$
|598>   Q  0.6645  6.79$  1.98$  7.23$
|599>   Q  0.6645  7.81$  2.07$  8.37$
|600>   Q  -1.3290  7.39$  1.68$  7.72$
|601>   Q  0.6645  7.38$  20.64$  18.17$
|602>   Q  0.6645  7.23$  19.2$  17.86$
|603>   Q  -1.3290  7.56$  19.86$  18.24$
|604>   Q  0.6645  14.08$  12.43$  17.91$
|605>   Q  0.6645  15.11$  12.58$  18.87$
|606>   Q  -1.3290  14.61$  12.88$  18.3$
|607>   Q  0.6645  11.42$  3.75$  16.88$
|608>   Q  0.6645  11.62$  4.81$  15.91$
|609>   Q  -1.3290  11.52$  4.03$  16.11$
|610>   Q  0.6645  20.91$  5.38$  13.83$
|611>   Q  0.6645  22$  5.58$  12.74$
|612>   Q  -1.3290  21.69$  5.48$  13.52$
|613>   Q  0.6645  10.68$  13.87$  18.59$
|614>   Q  0.6645  9.51$  13.78$  17.7$
|615>   Q  -1.3290  9.88$  13.78$  18.43$
|616>   Q  0.6645  13.62$  17.41$  1.93$
|617>   Q  0.6645  12.58$  17$  2.93$
|618>   Q  -1.3290  13.32$  17.26$  2.69$
|619>   Q  0.6645  3.33$  3.81$  14.23$
|620>   Q  0.6645  4.85$  3.83$  13.87$
|621>   Q  -1.3290  4.06$  4.18$  14.04$
|622>   Q  0.6645  6.35$  16.47$  9.98$
|623>   Q  0.6645  7.69$  17.14$  9.65$
|624>   Q  -1.3290  6.85$  16.98$  9.56$
|625>   Q  0.6645  16.76$  5.31$  20.17$
|626>   Q  0.6645  16.95$  5.46$  18.66$
|627>   Q  -1.3290  17.13$  5.18$  19.42$
|628>   Q  0.6645  6.8$  20.76$  9.8$
|629>   Q  0.6645  6.64$  21.87$  8.64$
|630>   Q  -1.3290  6.41$  21.25$  9.18$
|631>   Q  0.6645  12.14$  12.57$  20.2$
|632>   Q  0.6645  12.42$  12.15$  21.59$
|633>   Q  -1.3290  12.41$  12.02$  20.77$
|634>   Q  0.6645  15.26$  10.19$  20.04$
|635>   Q  0.6645  14.32$  11.27$  20.72$
|636>   Q  -1.3290  15.06$  10.96$  20.41$
|637>   Q  0.6645  17.44$  7.31$  6.44$
|638>   Q  0.6645  18.33$  8.44$  6.28$
|639>   Q  -1.3290  17.86$  7.83$  6$
|640>   Q  0.6645  5.64$  7.04$  19.24$
|641>   Q  0.6645  6.23$  6.8$  17.89$
|642>   Q  -1.3290  6.22$  7.11$  18.65$
|643>   Q  0.6645  13.21$  15.41$  13.8$
|644>   Q  0.6645  12.91$  16.86$  14.02$
|645>   Q  -1.3290  13.36$  16.16$  14.1$
|646>   Q  0.6645  4.35$  11.49$  5.42$
|647>   Q  0.6645  5.2$  11.13$  4.22$
|648>   Q  -1.3290  4.96$  11.59$  4.88$
|649>   Q  0.6645  13.33$  10.35$  5.6$
|650>   Q  0.6645  14.14$  9.96$  4.36$
|651>   Q  -1.3290  13.81$  10.49$  4.92$
|652>   Q  0.6645  11.03$  2.53$  7.29$
|653>   Q  0.6645  11.37$  3.18$  8.7$
|654>   Q  -1.3290  11.13$  3.16$  7.86$
|655> *
|656> 
|657>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     10.990000    8.660000   11.310000
  H     10.550000    8.430000   10.300000
  H     10.330000    8.480000   12.120000
  C     11.490000   10.110000   11.230000
  H     11.780000   10.440000   12.240000
  H     12.360000   10.150000   10.670000
  C     10.290000   11.050000   10.780000
  H      9.530000   11.010000   11.520000
  H     10.000000   10.670000    9.800000
  C     10.630000   12.550000   10.640000
  H     10.330000   12.910000    9.640000
  H     11.700000   12.850000   10.780000
  O      9.820000   13.350000   11.560000
  H      9.900000   14.300000   11.520000
  O     11.950000    7.640000   11.460000
  H     12.410000    7.710000   12.310000
  O     13.310000   14.760000   10.080000
  H     13.930000   15.340000   10.410000
  H     12.410000   15.160000   10.400000
  O     13.130000    9.220000   13.800000
  H     13.720000    9.990000   13.530000
  H     12.550000    9.670000   14.420000
  O      7.750000   12.030000   13.440000
  H      8.070000   11.360000   14.040000
  H      8.570000   12.200000   12.970000
  O     15.100000   12.800000   10.930000
  H     14.430000   13.400000   10.620000
  H     15.910000   13.310000   11.120000
  O      6.530000   12.860000   10.740000
  H      6.020000   12.360000   10.130000
  H      7.020000   12.280000   11.300000
  O     11.020000   11.130000   14.860000
  H     11.360000   11.890000   14.390000
  H     11.550000   11.150000   15.670000
  O      4.920000   11.640000    8.670000
  H      5.340000   11.860000    7.840000
  H      4.820000   10.660000    8.690000
  O     14.980000    7.350000   14.380000
  H     15.180000    6.920000   13.570000
  H     14.520000    8.190000   14.280000
  O     12.490000    6.320000   15.230000
  H     13.410000    6.430000   14.850000
  H     11.780000    6.550000   14.650000
  O      8.240000   13.760000   16.150000
  H      8.160000   13.340000   15.270000
  H      7.450000   13.330000   16.590000
  O      7.640000   13.470000    8.200000
  H      7.380000   13.510000    9.150000
  H      7.210000   14.380000    8.000000
  O     10.360000    5.390000   11.120000
  H     10.890000    6.190000   10.960000
  H     10.850000    4.560000   10.900000
  O     11.010000   10.140000    6.490000
  H     11.390000   10.110000    7.380000
  H     10.150000    9.730000    6.650000
  O      5.380000   15.320000   11.180000
  H      5.750000   14.450000   11.120000
  H      4.650000   15.300000   10.510000
  O     10.970000   15.990000   10.860000
  H     10.920000   16.750000   11.470000
  H     10.460000   16.280000   10.100000
  O     12.780000   10.880000    8.420000
  H     12.720000   11.740000    7.970000
  H     13.560000   10.370000    8.130000
  O     13.230000   11.140000   16.700000
  H     13.560000   11.710000   15.960000
  H     13.570000   10.230000   16.700000
  O      8.410000    9.950000   15.280000
  H      8.130000    9.710000   16.170000
  H      9.320000   10.170000   15.410000
  O     10.120000    6.600000   14.030000
  H     10.140000    6.110000   13.240000
  H      9.250000    6.980000   14.080000
  O      4.630000   11.500000   13.090000
  H      5.050000   10.670000   12.930000
  H      5.320000   12.120000   12.810000
  O     12.900000   13.390000    7.370000
  H     12.470000   13.830000    6.640000
  H     13.080000   14.110000    7.980000
  O     15.450000   10.790000   13.240000
  H     16.170000   10.240000   13.000000
  H     15.400000   11.320000   12.430000
  O     13.840000    7.000000    9.570000
  H     13.280000    7.470000   10.230000
  H     13.770000    6.010000    9.560000
  O     12.230000   13.660000   13.800000
  H     11.820000   14.340000   14.400000
  H     11.640000   13.660000   13.030000
  O     17.580000   13.790000   11.910000
  H     17.380000   14.020000   12.860000
  H     18.130000   12.990000   11.900000
  Q      5.430000   12.450000   16.820000
  Q      5.830000   12.520000   18.320000
  Q      5.880000   12.770000   17.520000
  Q      9.990000   10.690000    3.670000
  Q     11.050000   10.700000    4.800000
  Q     10.760000   10.800000    3.970000
  Q     11.090000    5.960000    6.010000
  Q     11.770000    7.270000    5.200000
  Q     11.690000    6.460000    5.530000
  Q      8.970000    5.640000   19.870000
  Q      8.020000    6.510000   19.100000
  Q      8.750000    6.110000   19.220000
  Q      5.050000   19.720000    9.260000
  Q      5.340000   18.240000    9.080000
  Q      4.860000   18.950000    9.040000
  Q     15.180000    7.800000    3.390000
  Q     15.170000    8.630000    2.090000
  Q     14.890000    8.420000    2.860000
  Q      9.850000   18.100000    9.430000
  Q      9.690000   17.330000    8.190000
  Q      9.580000   17.440000    8.990000
  Q      6.600000    4.730000    8.910000
  Q      5.110000    4.520000    8.640000
  Q      5.840000    4.950000    8.650000
  Q      6.460000    2.870000   14.890000
  Q      7.170000    3.150000   13.450000
  Q      6.540000    2.910000   14.020000
  Q      5.340000   14.590000   18.390000
  Q      4.670000   15.080000   19.690000
  Q      5.170000   15.140000   19.000000
  Q     11.060000    7.190000    1.730000
  Q     10.710000    7.130000    0.140000
  Q     10.870000    6.840000    0.940000
  Q     17.420000    6.270000    8.580000
  Q     17.630000    4.700000    8.600000
  Q     17.860000    5.520000    8.540000
  Q     17.040000    9.410000   11.060000
  Q     18.020000    8.630000   12.030000
  Q     17.270000    8.980000   11.790000
  Q     14.500000   17.700000    4.610000
  Q     15.250000   18.150000    5.930000
  Q     14.810000   17.600000    5.380000
  Q     16.710000   13.020000   17.170000
  Q     18.100000   12.740000   17.580000
  Q     17.320000   12.540000   17.320000
  Q     12.710000    8.380000    2.910000
  Q     11.360000    9.130000    3.360000
  Q     11.860000    8.470000    3.070000
  Q     16.130000   12.330000    2.400000
  Q     17.040000   11.590000    3.490000
  Q     16.820000   11.880000    2.690000
  Q     13.930000   13.180000   14.420000
  Q     15.180000   12.230000   14.350000
  Q     14.590000   12.720000   14.710000
  Q     20.090000    8.500000   13.170000
  Q     19.700000    7.420000   12.140000
  Q     19.800000    8.220000   12.410000
  Q      3.120000    8.530000    8.010000
  Q      4.410000    8.500000    8.830000
  Q      3.710000    8.850000    8.490000
  Q     17.590000   10.270000   18.010000
  Q     18.340000    9.110000   18.600000
  Q     17.720000    9.450000   18.180000
  Q      8.250000   12.840000    2.520000
  Q      8.230000   11.980000    1.160000
  Q      8.070000   12.670000    1.690000
  Q     13.870000   20.490000   14.570000
  Q     14.580000   19.750000   15.570000
  Q     14.290000   20.450000   15.230000
  Q      7.940000    8.600000    7.880000
  Q      8.060000    9.850000    6.990000
  Q      8.240000    9.080000    7.270000
  Q     15.190000   14.550000   17.550000
  Q     15.400000   15.930000   18.170000
  Q     15.490000   15.360000   17.570000
  Q     11.100000    8.280000   19.980000
  Q     10.340000    7.040000   19.950000
  Q     10.890000    7.540000   20.270000
  Q      6.650000    9.990000    2.770000
  Q      5.540000   10.510000    1.800000
  Q      5.930000   10.360000    2.550000
  Q     16.220000   13.990000    8.020000
  Q     16.380000   14.940000    6.740000
  Q     16.420000   14.720000    7.590000
  Q     16.190000    2.010000   18.480000
  Q     15.490000    3.140000   19.050000
  Q     15.840000    2.440000   19.080000
  Q     18.870000   11.290000   12.990000
  Q     19.370000   11.530000   11.510000
  Q     19.340000   11.650000   12.360000
  Q     14.380000    1.280000    9.420000
  Q     14.620000    0.180000   10.170000
  Q     14.500000    0.950000   10.100000
  Q     13.950000    1.860000    6.310000
  Q     14.240000    0.800000    5.290000
  Q     13.960000    1.090000    6.000000
  Q     11.940000   18.590000   12.890000
  Q     10.660000   17.750000   13.360000
  Q     11.440000   17.860000   13.010000
  Q      9.230000   17.830000    6.080000
  Q     10.660000   18.400000    6.270000
  Q     10.040000   17.830000    6.290000
  Q      9.560000   10.660000   19.380000
  Q      9.340000   12.150000   19.330000
  Q      9.120000   11.370000   19.530000
  Q     16.910000    2.910000   10.300000
  Q     16.950000    2.460000    8.900000
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  Q      5.610000   19.560000   15.250000
  Q      5.440000   19.470000   13.740000
  Q      5.460000   19.870000   14.490000
  Q     19.410000    5.270000    7.490000
  Q     20.960000    5.270000    7.670000
  Q     20.210000    5.100000    7.280000
  Q      6.780000   11.710000    5.620000
  Q      7.670000   12.280000    6.770000
  Q      7.500000   11.810000    6.070000
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  Q     12.980000   17.670000    9.240000
  Q     13.170000   18.170000    9.920000
  Q      2.730000   17.360000   13.100000
  Q      2.190000   16.000000   13.180000
  Q      2.810000   16.560000   13.050000
  Q     12.490000   16.670000   16.680000
  Q     11.500000   17.280000   17.630000
  Q     12.240000   17.260000   17.210000
  Q      6.940000    4.500000    3.440000
  Q      8.190000    5.010000    2.640000
  Q      7.400000    4.650000    2.750000
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  Q     14.890000   17.330000   15.480000
  Q     15.670000   18.140000   16.540000
  Q     15.280000   18.010000   15.810000
  Q      8.700000    5.200000    6.500000
  Q      9.970000    4.480000    7.060000
  Q      9.520000    5.140000    6.770000
  Q     18.220000    6.620000   16.630000
  Q     19.650000    6.270000   16.690000
  Q     18.990000    6.580000   16.320000
  Q      3.680000    3.870000   10.180000
  Q      4.720000    2.840000    9.840000
  Q      4.100000    3.370000    9.660000
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  Q     15.830000   17.810000   12.100000
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  Q     15.960000    6.770000   16.370000
  Q     16.810000    7.710000   17.240000
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  Q      6.840000    8.990000   14.400000
  Q      6.230000    8.470000   14.210000
  Q      9.220000   17.640000   19.160000
  Q      9.750000   19.020000   18.860000
  Q      9.830000   18.200000   18.980000
  Q     10.340000   16.270000   15.420000
  Q      9.680000   14.950000   15.550000
  Q     10.290000   15.450000   15.330000
  Q      2.920000    8.350000   17.240000
  Q      2.810000    8.650000   15.650000
  Q      3.150000    8.670000   16.460000
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  Q     13.490000   20.210000   12.160000
  Q     12.920000   20.240000   12.810000
  Q     15.560000   19.960000   11.410000
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  Q     20.670000   10.420000    9.650000
  Q     20.120000   11.710000    8.960000
  Q     20.120000   11.030000    9.500000
  Q      7.330000   18.440000    4.450000
  Q      6.530000   18.650000    3.140000
  Q      7.200000   18.740000    3.670000
  Q      6.850000   22.500000   13.310000
  Q      6.690000   21.340000   14.250000
  Q      7.080000   21.800000   13.710000
  Q      4.400000   13.160000    2.090000
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  Q      3.580000   16.890000    6.710000
  Q      4.860000   15.950000    6.630000
  Q      4.050000   16.220000    6.470000
  Q     18.960000   18.270000    9.910000
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  Q      7.060000   15.940000    6.130000
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  Q      5.350000    1.710000   11.540000
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  Q      7.330000    8.750000   18.170000
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  Q     16.310000   12.100000    6.950000
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  Q      6.450000    4.220000    5.480000
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  Q      6.740000    4.930000    5.830000
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  Q     19.270000   11.270000    6.890000
  Q     19.360000   10.510000    6.710000
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  Q     14.970000    8.450000   19.410000
  Q     18.700000   15.250000   16.880000
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  Q      2.830000   10.010000   10.490000
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  Q      2.540000   10.900000    6.650000
  Q      2.770000   11.570000    7.000000
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  Q     12.610000   19.580000    6.620000
  Q     11.880000   20.000000    5.250000
  Q     11.970000   19.820000    6.100000
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  Q     19.040000   11.580000   15.190000
  Q     18.350000   11.110000   15.050000
  Q      6.410000   17.950000   16.290000
  Q      5.340000   18.480000   17.380000
  Q      5.950000   18.530000   16.740000
  Q      6.430000   16.870000   14.270000
  Q      6.320000   16.080000   15.430000
  Q      6.720000   16.600000   14.970000
  Q     11.800000   10.110000   19.340000
  Q     11.750000    9.050000   18.280000
  Q     11.440000    9.530000   18.870000
  Q      8.910000   21.040000   14.710000
  Q      9.020000   21.220000   16.160000
  Q      9.290000   20.920000   15.430000
  Q      6.530000   17.870000   12.100000
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  Q      3.060000   13.860000   11.560000
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  Q      5.540000   12.180000   20.700000
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  Q     12.760000    6.890000   21.060000
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  Q     12.440000   14.740000   20.150000
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  Q     13.810000   10.490000    4.920000
  Q     11.030000    2.530000    7.290000
  Q     11.370000    3.180000    8.700000
  Q     11.130000    3.160000    7.860000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   20.768090   16.365028   21.372803
   1 H     1.0000    0     1.008   19.936611   15.930391   19.464179
   2 H     1.0000    0     1.008   19.520871   16.024878   22.903481
   3 C     6.0000    0    12.011   21.712953   19.105131   21.221624
   4 H     1.0000    0     1.008   22.260974   19.728741   23.130248
   5 H     1.0000    0     1.008   23.357015   19.180720   20.163378
   6 C     6.0000    0    12.011   19.445282   20.881474   20.371248
   7 H     1.0000    0     1.008   18.009090   20.805885   21.769645
   8 H     1.0000    0     1.008   18.897261   20.163378   18.519316
   9 C     6.0000    0    12.011   20.087789   23.716063   20.106686
  10 H     1.0000    0     1.008   19.520871   24.396364   18.216960
  11 H     1.0000    0     1.008   22.109796   24.282981   20.371248
  12 O     8.0000    0    15.999   18.557111   25.227844   21.845234
  13 H     1.0000    0     1.008   18.708289   27.023084   21.769645
  14 O     8.0000    0    15.999   22.582227   14.437508   21.656261
  15 H     1.0000    0     1.008   23.451501   14.569788   23.262529
  16 O     8.0000    0    15.999   25.152255   27.892358   19.048439
  17 H     1.0000    0     1.008   26.323885   28.988399   19.672049
  18 H     1.0000    0     1.008   23.451501   28.648248   19.653152
  19 O     8.0000    0    15.999   24.812104   17.423275   26.078221
  20 H     1.0000    0     1.008   25.927043   18.878364   25.567995
  21 H     1.0000    0     1.008   23.716063   18.273652   27.249851
  22 O     8.0000    0    15.999   14.645378   22.733405   25.397919
  23 H     1.0000    0     1.008   15.250090   21.467289   26.531755
  24 H     1.0000    0     1.008   16.194953   23.054659   24.509748
  25 O     8.0000    0    15.999   28.534865   24.188495   20.654707
  26 H     1.0000    0     1.008   27.268748   25.322330   20.068892
  27 H     1.0000    0     1.008   30.065543   25.152255   21.013755
  28 O     8.0000    0    15.999   12.339912   24.301878   20.295659
  29 H     1.0000    0     1.008   11.376151   23.357015   19.142926
  30 H     1.0000    0     1.008   13.265877   23.205837   21.353905
  31 O     8.0000    0    15.999   20.824782   21.032652   28.081330
  32 H     1.0000    0     1.008   21.467289   22.468844   27.193159
  33 H     1.0000    0     1.008   21.826337   21.070446   29.612009
  34 O     8.0000    0    15.999    9.297453   21.996412   16.383926
  35 H     1.0000    0     1.008   10.091138   22.412152   14.815453
  36 H     1.0000    0     1.008    9.108480   20.144481   16.421720
  37 O     8.0000    0    15.999   28.308097   13.889487   27.174262
  38 H     1.0000    0     1.008   28.686043   13.076905   25.643584
  39 H     1.0000    0     1.008   27.438823   15.476857   26.985289
  40 O     8.0000    0    15.999   23.602679   11.943069   28.780529
  41 H     1.0000    0     1.008   25.341227   12.150939   28.062433
  42 H     1.0000    0     1.008   22.260974   12.377706   27.684488
  43 O     8.0000    0    15.999   15.571343   26.002632   30.519077
  44 H     1.0000    0     1.008   15.420165   25.208947   28.856118
  45 H     1.0000    0     1.008   14.078460   25.190049   31.350557
  46 O     8.0000    0    15.999   14.437508   25.454611   15.495754
  47 H     1.0000    0     1.008   13.946179   25.530200   17.290994
  48 H     1.0000    0     1.008   13.624925   27.174262   15.117809
  49 O     8.0000    0    15.999   19.577563   10.185624   21.013755
  50 H     1.0000    0     1.008   20.579118   11.697405   20.711398
  51 H     1.0000    0     1.008   20.503529    8.617151   20.598015
  52 O     8.0000    0    15.999   20.805885   19.161823   12.264323
  53 H     1.0000    0     1.008   21.523981   19.105131   13.946179
  54 H     1.0000    0     1.008   19.180720   18.387035   12.566679
  55 O     8.0000    0    15.999   10.166727   28.950604   21.127138
  56 H     1.0000    0     1.008   10.865925   27.306543   21.013755
  57 H     1.0000    0     1.008    8.787227   28.912810   19.861022
  58 O     8.0000    0    15.999   20.730296   30.216721   20.522426
  59 H     1.0000    0     1.008   20.635809   31.652913   21.675159
  60 H     1.0000    0     1.008   19.766535   30.764741   19.086234
  61 O     8.0000    0    15.999   24.150700   20.560220   15.911494
  62 H     1.0000    0     1.008   24.037316   22.185385   15.061117
  63 H     1.0000    0     1.008   25.624686   19.596460   15.363473
  64 O     8.0000    0    15.999   25.001077   21.051549   31.558426
  65 H     1.0000    0     1.008   25.624686   22.128693   30.160029
  66 H     1.0000    0     1.008   25.643584   19.331898   31.558426
  67 O     8.0000    0    15.999   15.892597   18.802775   28.875015
  68 H     1.0000    0     1.008   15.363473   18.349241   30.556872
  69 H     1.0000    0     1.008   17.612248   19.218515   29.120680
  70 O     8.0000    0    15.999   19.124028   12.472192   26.512858
  71 H     1.0000    0     1.008   19.161823   11.546227   25.019974
  72 H     1.0000    0     1.008   17.479967   13.190288   26.607344
  73 O     8.0000    0    15.999    8.749432   21.731851   24.736515
  74 H     1.0000    0     1.008    9.543117   20.163378   24.434159
  75 H     1.0000    0     1.008   10.053343   22.903481   24.207392
  76 O     8.0000    0    15.999   24.377467   25.303433   13.927282
  77 H     1.0000    0     1.008   23.564885   26.134912   12.547782
  78 H     1.0000    0     1.008   24.717618   26.664036   15.080015
  79 O     8.0000    0    15.999   29.196269   20.390145   25.019974
  80 H     1.0000    0     1.008   30.556872   19.350796   24.566440
  81 H     1.0000    0     1.008   29.101782   21.391700   23.489296
  82 O     8.0000    0    15.999   26.153810   13.228083   18.084679
  83 H     1.0000    0     1.008   25.095563   14.116254   19.331898
  84 H     1.0000    0     1.008   26.021529   11.357254   18.065782
  85 O     8.0000    0    15.999   23.111351   25.813659   26.078221
  86 H     1.0000    0     1.008   22.336563   27.098673   27.212056
  87 H     1.0000    0     1.008   21.996412   25.813659   24.623132
  88 O     8.0000    0    15.999   33.221385   26.059323   22.506638
  89 H     1.0000    0     1.008   32.843440   26.493960   24.301878
  90 H     1.0000    0     1.008   34.260735   24.547542   22.487741
  91 Q     0.6645    0     0.000   10.261213   23.527090   31.785194
  92 Q     0.6645    0     0.000   11.017103   23.659371   34.619783
  93 Q    -1.3290    0     0.000   11.111590   24.131803   33.108002
  94 Q     0.6645    0     0.000   18.878364   20.201172    6.935295
  95 Q     0.6645    0     0.000   20.881474   20.220070    9.070685
  96 Q    -1.3290    0     0.000   20.333453   20.409042    7.502213
  97 Q     0.6645    0     0.000   20.957063   11.262768   11.357254
  98 Q     0.6645    0     0.000   22.242077   13.738309    9.826576
  99 Q    -1.3290    0     0.000   22.090899   12.207631   10.450186
 100 Q     0.6645    0     0.000   16.950843   10.658055   37.548858
 101 Q     0.6645    0     0.000   15.155604   12.302117   36.093769
 102 Q    -1.3290    0     0.000   16.535104   11.546227   36.320536
 103 Q     0.6645    0     0.000    9.543117   37.265399   17.498864
 104 Q     0.6645    0     0.000   10.091138   34.468605   17.158713
 105 Q    -1.3290    0     0.000    9.184069   35.810310   17.083124
 106 Q     0.6645    0     0.000   28.686043   14.739864    6.406172
 107 Q     0.6645    0     0.000   28.667145   16.308337    3.949528
 108 Q    -1.3290    0     0.000   28.138022   15.911494    5.404617
 109 Q     0.6645    0     0.000   18.613802   34.204043   17.820117
 110 Q     0.6645    0     0.000   18.311446   32.748954   15.476857
 111 Q    -1.3290    0     0.000   18.103576   32.956824   16.988638
 112 Q     0.6645    0     0.000   12.472192    8.938405   16.837460
 113 Q     0.6645    0     0.000    9.656501    8.541562   16.327234
 114 Q    -1.3290    0     0.000   11.036001    9.354144   16.346131
 115 Q     0.6645    0     0.000   12.207631    5.423514   28.138022
 116 Q     0.6645    0     0.000   13.549336    5.952637   25.416817
 117 Q    -1.3290    0     0.000   12.358809    5.499103   26.493960
 118 Q     0.6645    0     0.000   10.091138   27.571104   34.752064
 119 Q     0.6645    0     0.000    8.825021   28.497070   37.208708
 120 Q    -1.3290    0     0.000    9.769884   28.610454   35.904797
 121 Q     0.6645    0     0.000   20.900371   13.587131    3.269226
 122 Q     0.6645    0     0.000   20.238967   13.473747    0.264562
 123 Q    -1.3290    0     0.000   20.541323   12.925727    1.776343
 124 Q     0.6645    0     0.000   32.919029   11.848583   16.213850
 125 Q     0.6645    0     0.000   33.315872    8.881713   16.251645
 126 Q    -1.3290    0     0.000   33.750509   10.431288   16.138261
 127 Q     0.6645    0     0.000   32.200933   17.782323   20.900371
 128 Q     0.6645    0     0.000   34.052865   16.308337   22.733405
 129 Q    -1.3290    0     0.000   32.635570   16.969741   22.279871
 130 Q     0.6645    0     0.000   27.401029   33.448153    8.711637
 131 Q     0.6645    0     0.000   28.818324   34.298529   11.206076
 132 Q    -1.3290    0     0.000   27.986844   33.259180   10.166727
 133 Q     0.6645    0     0.000   31.577324   24.604234   32.446598
 134 Q     0.6645    0     0.000   34.204043   24.075111   33.221385
 135 Q    -1.3290    0     0.000   32.730057   23.697166   32.730057
 136 Q     0.6645    0     0.000   24.018419   15.835905    5.499103
 137 Q     0.6645    0     0.000   21.467289   17.253200    6.349480
 138 Q    -1.3290    0     0.000   22.412152   16.005980    5.801459
 139 Q     0.6645    0     0.000   30.481283   23.300323    4.535343
 140 Q     0.6645    0     0.000   32.200933   21.901926    6.595144
 141 Q    -1.3290    0     0.000   31.785194   22.449946    5.083363
 142 Q     0.6645    0     0.000   26.323885   24.906590   27.249851
 143 Q     0.6645    0     0.000   28.686043   23.111351   27.117570
 144 Q    -1.3290    0     0.000   27.571104   24.037316   27.797871
 145 Q     0.6645    0     0.000   37.964598   16.062672   24.887693
 146 Q     0.6645    0     0.000   37.227605   14.021768   22.941275
 147 Q    -1.3290    0     0.000   37.416577   15.533549   23.451501
 148 Q     0.6645    0     0.000    5.895946   16.119364   15.136706
 149 Q     0.6645    0     0.000    8.333692   16.062672   16.686282
 150 Q    -1.3290    0     0.000    7.010884   16.724076   16.043775
 151 Q     0.6645    0     0.000   33.240283   19.407487   34.033968
 152 Q     0.6645    0     0.000   34.657577   17.215405   35.148906
 153 Q    -1.3290    0     0.000   33.485947   17.857912   34.355221
 154 Q     0.6645    0     0.000   15.590241   24.264084    4.762110
 155 Q     0.6645    0     0.000   15.552446   22.638919    2.192082
 156 Q    -1.3290    0     0.000   15.250090   23.942830    3.193637
 157 Q     0.6645    0     0.000   26.210501   38.720488   27.533310
 158 Q     0.6645    0     0.000   27.552207   37.322091   29.423036
 159 Q    -1.3290    0     0.000   27.004186   38.644899   28.780529
 160 Q     0.6645    0     0.000   15.004426   16.251645   14.891042
 161 Q     0.6645    0     0.000   15.231193   18.613802   13.209186
 162 Q    -1.3290    0     0.000   15.571343   17.158713   13.738309
 163 Q     0.6645    0     0.000   28.704940   27.495515   33.164694
 164 Q     0.6645    0     0.000   29.101782   30.103337   34.336324
 165 Q    -1.3290    0     0.000   29.271858   29.026193   33.202488
 166 Q     0.6645    0     0.000   20.975960   15.646932   37.756728
 167 Q     0.6645    0     0.000   19.539768   13.303672   37.700036
 168 Q    -1.3290    0     0.000   20.579118   14.248535   38.304749
 169 Q     0.6645    0     0.000   12.566679   18.878364    5.234541
 170 Q     0.6645    0     0.000   10.469083   19.861022    3.401507
 171 Q    -1.3290    0     0.000   11.206076   19.577563    4.818802
 172 Q     0.6645    0     0.000   30.651358   26.437269   15.155604
 173 Q     0.6645    0     0.000   30.953714   28.232508   12.736754
 174 Q    -1.3290    0     0.000   31.029303   27.816769   14.343021
 175 Q     0.6645    0     0.000   30.594666    3.798350   34.922139
 176 Q     0.6645    0     0.000   29.271858    5.933740   35.999283
 177 Q    -1.3290    0     0.000   29.933262    4.610932   36.055975
 178 Q     0.6645    0     0.000   35.659132   21.335008   24.547542
 179 Q     0.6645    0     0.000   36.603995   21.788542   21.750748
 180 Q    -1.3290    0     0.000   36.547303   22.015309   23.357015
 181 Q     0.6645    0     0.000   27.174262    2.418849   17.801220
 182 Q     0.6645    0     0.000   27.627796    0.340151   19.218515
 183 Q    -1.3290    0     0.000   27.401029    1.795240   19.086234
 184 Q     0.6645    0     0.000   26.361680    3.514891   11.924172
 185 Q     0.6645    0     0.000   26.909700    1.511781    9.996651
 186 Q    -1.3290    0     0.000   26.380577    2.059801   11.338357
 187 Q     0.6645    0     0.000   22.563330   35.130009   24.358570
 188 Q     0.6645    0     0.000   20.144481   33.542639   25.246741
 189 Q    -1.3290    0     0.000   21.618467   33.750509   24.585337
 190 Q     0.6645    0     0.000   17.442172   33.693817   11.489535
 191 Q     0.6645    0     0.000   20.144481   34.770961   11.848583
 192 Q    -1.3290    0     0.000   18.972850   33.693817   11.886377
 193 Q     0.6645    0     0.000   18.065782   20.144481   36.622892
 194 Q     0.6645    0     0.000   17.650042   22.960173   36.528406
 195 Q    -1.3290    0     0.000   17.234302   21.486186   36.906351
 196 Q     0.6645    0     0.000   31.955269    5.499103   19.464179
 197 Q     0.6645    0     0.000   32.030858    4.648726   16.818563
 198 Q    -1.3290    0     0.000   32.446598    5.593589   17.971296
 199 Q     0.6645    0     0.000   10.601364   36.963043   28.818324
 200 Q     0.6645    0     0.000   10.280110   36.792968   25.964837
 201 Q    -1.3290    0     0.000   10.317905   37.548858   27.382132
 202 Q     0.6645    0     0.000   36.679584    9.958857   14.154049
 203 Q     0.6645    0     0.000   39.608660    9.958857   14.494199
 204 Q    -1.3290    0     0.000   38.191365    9.637603   13.757206
 205 Q     0.6645    0     0.000   12.812343   22.128693   10.620261
 206 Q     0.6645    0     0.000   14.494199   23.205837   12.793446
 207 Q    -1.3290    0     0.000   14.172946   22.317666   11.470638
 208 Q     0.6645    0     0.000   25.567995   33.958379   20.106686
 209 Q     0.6645    0     0.000   24.528645   33.391461   17.461069
 210 Q    -1.3290    0     0.000   24.887693   34.336324   18.746083
 211 Q     0.6645    0     0.000    5.158952   32.805646   24.755412
 212 Q     0.6645    0     0.000    4.138500   30.235618   24.906590
 213 Q    -1.3290    0     0.000    5.310130   31.293865   24.660926
 214 Q     0.6645    0     0.000   23.602679   31.501735   31.520632
 215 Q     0.6645    0     0.000   21.731851   32.654468   33.315872
 216 Q    -1.3290    0     0.000   23.130248   32.616673   32.522187
 217 Q     0.6645    0     0.000   13.114699    8.503768    6.500658
 218 Q     0.6645    0     0.000   15.476857    9.467528    4.988877
 219 Q    -1.3290    0     0.000   13.983973    8.787227    5.196747
 220 Q     0.6645    0     0.000   25.284536   15.136706   13.795001
 221 Q     0.6645    0     0.000   27.986844   15.703624   12.698960
 222 Q    -1.3290    0     0.000   26.493960   16.100467   13.303672
 223 Q     0.6645    0     0.000   28.138022   32.748954   29.252961
 224 Q     0.6645    0     0.000   29.612009   34.279632   31.256070
 225 Q    -1.3290    0     0.000   28.875015   34.033968   29.876570
 226 Q     0.6645    0     0.000   16.440617    9.826576   12.283220
 227 Q     0.6645    0     0.000   18.840570    8.465973   13.341467
 228 Q    -1.3290    0     0.000   17.990193    9.713192   12.793446
 229 Q     0.6645    0     0.000   34.430810   12.509987   31.426146
 230 Q     0.6645    0     0.000   37.133119   11.848583   31.539529
 231 Q    -1.3290    0     0.000   35.885899   12.434398   30.840331
 232 Q     0.6645    0     0.000    6.954192    7.313240   19.237412
 233 Q     0.6645    0     0.000    8.919507    5.366822   18.594905
 234 Q    -1.3290    0     0.000    7.747877    6.368377   18.254754
 235 Q     0.6645    0     0.000   28.024639   31.634015   23.923933
 236 Q     0.6645    0     0.000   29.914365   33.656022   22.865686
 237 Q    -1.3290    0     0.000   28.875015   32.408803   22.827892
 238 Q     0.6645    0     0.000   30.160029   12.793446   30.934817
 239 Q     0.6645    0     0.000   31.766296   14.569788   32.578879
 240 Q    -1.3290    0     0.000   30.972611   13.190288   32.276522
 241 Q     0.6645    0     0.000   11.130487   14.891042   27.741180
 242 Q     0.6645    0     0.000   12.925727   16.988638   27.212056
 243 Q    -1.3290    0     0.000   11.772994   16.005980   26.853008
 244 Q     0.6645    0     0.000   17.423275   33.334769   36.207153
 245 Q     0.6645    0     0.000   18.424830   35.942591   35.640235
 246 Q    -1.3290    0     0.000   18.576008   34.393016   35.867002
 247 Q     0.6645    0     0.000   19.539768   30.745844   29.139577
 248 Q     0.6645    0     0.000   18.292549   28.251406   29.385241
 249 Q    -1.3290    0     0.000   19.445282   29.196269   28.969502
 250 Q     0.6645    0     0.000    5.518000   15.779213   32.578879
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 488 Q     0.6645    0     0.000    8.012439   36.736276   21.146035
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 491 Q     0.6645    0     0.000   36.906351   15.250090   29.120680
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 493 Q     0.6645    0     0.000   13.190288   29.971056   35.904797
 494 Q     0.6645    0     0.000   15.911494   28.950604   36.471714
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 496 Q     0.6645    0     0.000   36.452817   10.053343   21.996412
 497 Q     0.6645    0     0.000   35.904797   11.054898   19.407487
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 500 Q     0.6645    0     0.000   23.545988    5.990432   19.350796
 501 Q    -1.3290    0     0.000   22.072001    5.272336   19.615357
 502 Q     0.6645    0     0.000   24.301878   36.244947   32.900132
 503 Q     0.6645    0     0.000   25.038871   38.833872   31.709605
 504 Q    -1.3290    0     0.000   24.471953   37.813420   32.900132
 505 Q     0.6645    0     0.000   12.226528   29.687598    5.990432
 506 Q     0.6645    0     0.000    9.618706   30.330104    4.856596
 507 Q    -1.3290    0     0.000   11.187179   30.311207    4.894391
 508 Q     0.6645    0     0.000   15.136706   15.363473   10.355699
 509 Q     0.6645    0     0.000   14.777658   12.717857    9.391939
 510 Q    -1.3290    0     0.000   15.061117   14.191843    9.240761
 511 Q     0.6645    0     0.000   16.043775   28.100228    8.806124
 512 Q     0.6645    0     0.000   16.591795   30.651358    7.672288
 513 Q    -1.3290    0     0.000   15.741419   29.649803    8.503768
 514 Q     0.6645    0     0.000   17.272097   35.470160   28.478173
 515 Q     0.6645    0     0.000   16.043775   32.937927   27.760077
 516 Q    -1.3290    0     0.000   17.234302   33.958379   27.911255
 517 Q     0.6645    0     0.000   17.536659   10.204521   29.857673
 518 Q     0.6645    0     0.000   17.177611   10.733644   32.843440
 519 Q    -1.3290    0     0.000   16.856357   10.110035   31.331659
 520 Q     0.6645    0     0.000    8.806124   14.569788   30.443488
 521 Q     0.6645    0     0.000    9.165172   11.754097   29.630906
 522 Q    -1.3290    0     0.000    9.656501   13.209186   30.122235
 523 Q     0.6645    0     0.000   27.401029    7.369932   18.046885
 524 Q     0.6645    0     0.000   25.643584    7.955747   15.552446
 525 Q    -1.3290    0     0.000   26.059323    7.728980   17.139816
 526 Q     0.6645    0     0.000    7.029781   28.119125   29.517522
 527 Q     0.6645    0     0.000    7.596699   29.593111   27.212056
 528 Q    -1.3290    0     0.000    7.974644   28.893913   28.629351
 529 Q     0.6645    0     0.000   33.618228   28.459276   20.106686
 530 Q     0.6645    0     0.000   33.108002   28.912810   17.366583
 531 Q    -1.3290    0     0.000   33.882790   29.139577   18.689391
 532 Q     0.6645    0     0.000   15.117809    6.935295   19.672049
 533 Q     0.6645    0     0.000   17.083124    7.577802   17.574453
 534 Q    -1.3290    0     0.000   15.665830    6.935295   18.141371
 535 Q     0.6645    0     0.000   18.273652    1.077144   33.844995
 536 Q     0.6645    0     0.000   16.327234    2.929076   32.711159
 537 Q    -1.3290    0     0.000   16.913049    1.492884   33.145796
 538 Q     0.6645    0     0.000    5.045569   36.490612   12.018658
 539 Q     0.6645    0     0.000    6.897500   36.055975   14.059562
 540 Q    -1.3290    0     0.000    5.990432   35.583543   12.812343
 541 Q     0.6645    0     0.000   18.594905   24.075111    7.577802
 542 Q     0.6645    0     0.000   16.043775   23.716063    9.259658
 543 Q    -1.3290    0     0.000   17.083124   24.339673    8.106925
 544 Q     0.6645    0     0.000   12.623371   36.528406   13.076905
 545 Q     0.6645    0     0.000   15.457960   37.095324   13.228083
 546 Q    -1.3290    0     0.000   14.097357   36.377228   12.698960
 547 Q     0.6645    0     0.000   24.207392   24.396364    4.119603
 548 Q     0.6645    0     0.000   22.412152   22.109796    4.138500
 549 Q    -1.3290    0     0.000   23.035762   23.451501    3.552685
 550 Q     0.6645    0     0.000   25.851454   33.296974   35.545749
 551 Q     0.6645    0     0.000   28.345892   34.544194   35.772516
 552 Q    -1.3290    0     0.000   27.193159   33.637125   36.263845
 553 Q     0.6645    0     0.000   19.993302   30.103337    4.762110
 554 Q     0.6645    0     0.000   19.842124   32.975721    4.781007
 555 Q    -1.3290    0     0.000   20.314556   31.558426    5.366822
 556 Q     0.6645    0     0.000   10.147829   12.207631   21.561775
 557 Q     0.6645    0     0.000   11.640713   14.380816   22.846789
 558 Q    -1.3290    0     0.000   11.413946   13.114699   21.939720
 559 Q     0.6645    0     0.000   31.577324   36.830762   13.417056
 560 Q     0.6645    0     0.000   28.875015   37.889009   13.265877
 561 Q    -1.3290    0     0.000   30.197824   37.208708   12.717857
 562 Q     0.6645    0     0.000   37.870112    5.007774   22.072001
 563 Q     0.6645    0     0.000   36.490612    5.555795   19.501974
 564 Q    -1.3290    0     0.000   37.756728    5.461309   20.503529
 565 Q     0.6645    0     0.000    5.499103   16.837460    8.447076
 566 Q     0.6645    0     0.000    4.516445   19.180720    8.088028
 567 Q    -1.3290    0     0.000    4.818802   18.046885    9.013994
 568 Q     0.6645    0     0.000   36.528406   26.985289   17.404378
 569 Q     0.6645    0     0.000   39.041742   27.797871   16.081569
 570 Q    -1.3290    0     0.000   37.907906   26.777419   16.610693
 571 Q     0.6645    0     0.000   12.831240    3.741658   13.662720
 572 Q     0.6645    0     0.000   14.758761    3.911733   15.817008
 573 Q    -1.3290    0     0.000   13.965076    3.174740   14.588686
 574 Q     0.6645    0     0.000   13.946179   39.003947   34.336324
 575 Q     0.6645    0     0.000   13.662720   36.282742   33.750509
 576 Q    -1.3290    0     0.000   14.286330   37.529961   34.468605
 577 Q     0.6645    0     0.000   26.607344   23.489296   33.844995
 578 Q     0.6645    0     0.000   28.553762   23.772755   35.659132
 579 Q    -1.3290    0     0.000   27.608899   24.339673   34.581988
 580 Q     0.6645    0     0.000   21.580672    7.086473   31.898577
 581 Q     0.6645    0     0.000   21.958618    9.089583   30.065543
 582 Q    -1.3290    0     0.000   21.769645    7.615596   30.443488
 583 Q     0.6645    0     0.000   39.514173   10.166727   26.134912
 584 Q     0.6645    0     0.000   41.573975   10.544672   24.075111
 585 Q    -1.3290    0     0.000   40.988160   10.355699   25.549097
 586 Q     0.6645    0     0.000   20.182275   26.210501   35.130009
 587 Q     0.6645    0     0.000   17.971296   26.040426   33.448153
 588 Q    -1.3290    0     0.000   18.670494   26.040426   34.827653
 589 Q     0.6645    0     0.000   25.738070   32.900132    3.647171
 590 Q     0.6645    0     0.000   23.772755   32.125344    5.536898
 591 Q    -1.3290    0     0.000   25.171152   32.616673    5.083363
 592 Q     0.6645    0     0.000    6.292788    7.199857   26.890803
 593 Q     0.6645    0     0.000    9.165172    7.237651   26.210501
 594 Q    -1.3290    0     0.000    7.672288    7.899055   26.531755
 595 Q     0.6645    0     0.000   11.999761   31.123789   18.859467
 596 Q     0.6645    0     0.000   14.531994   32.389906   18.235857
 597 Q    -1.3290    0     0.000   12.944624   32.087550   18.065782
 598 Q     0.6645    0     0.000   31.671810   10.034446   38.115776
 599 Q     0.6645    0     0.000   32.030858   10.317905   35.262290
 600 Q    -1.3290    0     0.000   32.371009    9.788781   36.698482
 601 Q     0.6645    0     0.000   12.850138   39.230715   18.519316
 602 Q     0.6645    0     0.000   12.547782   41.328311   16.327234
 603 Q    -1.3290    0     0.000   12.113145   40.156680   17.347686
 604 Q     0.6645    0     0.000   22.941275   23.753858   38.172468
 605 Q     0.6645    0     0.000   23.470399   22.960173   40.799187
 606 Q    -1.3290    0     0.000   23.451501   22.714508   39.249612
 607 Q     0.6645    0     0.000   28.837221   19.256309   37.870112
 608 Q     0.6645    0     0.000   27.060878   21.297214   39.155125
 609 Q    -1.3290    0     0.000   28.459276   20.711398   38.569310
 610 Q     0.6645    0     0.000   32.956824   13.813898   12.169836
 611 Q     0.6645    0     0.000   34.638680   15.949289   11.867480
 612 Q    -1.3290    0     0.000   33.750509   14.796556   11.338357
 613 Q     0.6645    0     0.000   10.658055   13.303672   36.358331
 614 Q     0.6645    0     0.000   11.772994   12.850138   33.807201
 615 Q    -1.3290    0     0.000   11.754097   13.435953   35.243392
 616 Q     0.6645    0     0.000   24.963282   29.120680   26.078221
 617 Q     0.6645    0     0.000   24.396364   31.860783   26.493960
 618 Q    -1.3290    0     0.000   25.246741   30.537974   26.645138
 619 Q     0.6645    0     0.000    8.220309   21.712953   10.242316
 620 Q     0.6645    0     0.000    9.826576   21.032652    7.974644
 621 Q    -1.3290    0     0.000    9.373042   21.901926    9.221864
 622 Q     0.6645    0     0.000   25.190049   19.558665   10.582466
 623 Q     0.6645    0     0.000   26.720728   18.821672    8.239206
 624 Q    -1.3290    0     0.000   26.097118   19.823227    9.297453
 625 Q     0.6645    0     0.000   20.843679    4.781007   13.776104
 626 Q     0.6645    0     0.000   21.486186    6.009329   16.440617
 627 Q    -1.3290    0     0.000   21.032652    5.971535   14.853247

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     1.125433249909     0.00000000     0.00000000
 H      1   2   0     1.060235822824   114.05109036     0.00000000
 C      1   2   3     1.535871088340   105.87090957   234.16999589
 H      4   1   2     1.101408189546   108.71231314   170.82840742
 H      4   1   2     1.035422619031   109.76605061   285.47050441
 C      4   1   2     1.589370944745   109.10592592    55.26163916
 H      7   4   1     1.061508360777   108.71735490    62.73327255
 H      7   4   1     1.090366910723   104.42802754   299.48001789
 C      7   4   1     1.544409272181   115.71355915   180.43168933
 H     10   7   4     1.104355015382   109.80916514   126.75529821
 H     10   7   4     1.120044641967   117.33074213     4.91124770
 O     10   7   4     1.463728116830   110.61160098   240.88163212
 H     13  10   7     0.954201236637   118.12520168   184.17235989
 O      1   2   3     1.408722825825   102.35758271   110.14169350
 H     15   1   2     0.969020123630   111.38258732   180.66202183
 O     12  10   7     2.594262901095   139.14290243   155.51725220
 H     17  12  10     0.910878696644   142.51033288   131.91165797
 H     17  12  10     1.035567477280    70.22336889    45.39702873
 O     16  15   1     2.240223203165   141.69108722   327.03386169
 H     20  16  15     1.006926015157   121.69621136   306.54956787
 H     20  16  15     0.960885008729   123.42349644    76.70952611
 O      8   7   4     2.809839853088   156.38051512   122.78949906
 H     23   8   7     0.954620343383    87.84208452   229.67291011
 H     23   8   7     0.960312449154    35.79684627   337.21449645
 O     17  12  10     2.787149081050    78.37745832   196.08523937
 H     26  17  12     0.951314879522     5.60045426    26.82228928
 H     26  17  12     0.975858596314   102.99921872   200.71835471
 O     23   8   7     3.076897788358    75.49235286    73.75805889
 H     29  23   8     0.939255023942   129.91074842    79.73552903
 H     29  23   8     0.943451111611    26.79517237    31.97829498
 O     22  20  16     2.160115737640   151.10376096   287.13604601
 H     32  22  20     0.956085770211   100.67602846   312.65643721
 H     32  22  20     0.968194195397    78.26675248   212.93275941
 O     30  29  23     1.964688270439   169.02620076   174.62260203
 H     35  30  29     0.955876561068   108.35535455    53.95030236
 H     35  30  29     0.985291834940   113.96898932   172.84503829
 O     20  16  15     2.693659221208    84.03118337   207.60637223
 H     38  20  16     0.938616002421   106.17459850    34.70053503
 H     38  20  16     0.962912249377    17.04697658   155.81412838
 O     38  20  16     2.825508803738    73.29755411   292.12252085
 H     41  38  20     1.001448950272    15.46901411   140.10312200
 H     41  38  20     0.945198391873   112.87158423    36.95137426
 O     24  23   8     3.200156246185    84.59801646   133.56140881
 H     44  24  23     0.978365984691    23.16945684   344.79615830
 H     44  24  23     1.001299156097    85.74223360   107.95971178
 O     30  29  23     2.753434219298    85.47797883   224.95402004
 H     47  30  29     0.985748446613    35.47698462   349.28851422
 H     47  30  29     1.026157882589   104.33379111   275.85026581
 O     15   1   2     2.776004322763   100.57370823   304.12938280
 H     50  15   1     0.972882315596    16.59006326    76.44199634
 H     50  15   1     0.988635423197   115.07702340   161.46327135
 O      9   7   4     3.501014138789   145.66700479   296.69897899
 H     53   9   7     0.968194195397    41.30848052    36.44638536
 H     53   9   7     0.966074531286    69.56483404   172.62013658
 O     29  23   8     2.750945292077   105.46343008   214.87153759
 H     56  29  23     0.947311986623     5.92113138   325.38276001
 H     56  29  23     0.991060038545   100.47139981   208.69045402
 O     19  17  12     1.724557914365   173.72607920   192.24656741
 H     59  19  17     0.975807358037   125.75853572   298.51338390
 H     59  19  17     0.960104161016   112.19581939    65.60425294
 O     54  53   9     1.899105052387   141.08721838   238.52284952
 H     62  54  53     0.972471079261    93.43951799    33.36473630
 H     62  54  53     0.976012295005   102.14304676   280.03038559
 O     34  32  22     1.970634415613   154.66836586    40.82536878
 H     65  34  32     0.990656348084    83.72142697    38.71333012
 H     65  34  32     0.971442226795   107.64572116   284.45012354
 O     24  23   8     1.908219064992   170.66487899   231.87111728
 H     68  24  23     0.963379468330   137.10630824   305.96947102
 H     68  24  23     0.945198391873    95.10211110   191.95543338
 O     43  41  38     1.772709790124   157.65078925   178.65474569
 H     71  43  41     0.929838695689   105.19728486   248.49742664
 H     71  43  41     0.950683964312   148.19271599    80.35321813
 O     31  29  23     3.086195068365    95.59150571    65.91389364
 H     74  31  29     0.943874991723    77.25176922   135.51906937
 H     74  31  29     0.968968523741    28.26369766   283.40037585
 O     63  62  54     1.764907929610   167.90146502   183.29596908
 H     77  63  62     0.954672718789   130.15826253   172.02853160
 H     77  63  62     0.960676844730   120.25970632   318.37252270
 O     21  20  16     1.927952281567   152.05846862   269.44271087
 H     80  21  20     0.937283308291   118.96849568    29.20569819
 H     80  21  20     0.969278081873   107.83672984   139.94057161
 O     15   1   2     2.748417726620   124.33338088    50.17768760
 H     83  15   1     0.984936546179    15.65480392    57.86194674
 H     83  15   1     0.992522040058   100.99355502   225.76086772
 O     33  32  22     2.058616039965   167.06898405   258.76115943
 H     86  33  32     0.995238664844   103.92066722   308.16521318
 H     86  33  32     0.970051545022    88.30695819   205.00612893
 O     28  26  17     1.908769236969   159.75368333   152.92491021
 H     89  28  26     0.997697348899   106.06208735   291.17150851
 H     89  28  26     0.970875893202   106.50867425    46.34786299
 Q     46  44  24     2.215332932089   159.32835402   306.30376199
 Q     92  46  44     1.553994851986    81.23488492   189.29632463
 Q     93  92  46     0.839642781187    27.00829878    24.85089523
 Q     53   9   7     3.048819443654   138.64746129   230.39245821
 Q     95  53   9     1.549386975549    25.53754105   130.28938852
 Q     95  53   9     0.833666600027    51.82604027   135.46013684
 Q     55  53   9     3.937778561575    99.60733834   242.56213912
 Q     98  55  53     1.683627037084    55.22723864   326.35814904
 Q     99  98  55     0.878293800502    20.75026017   156.46169595
 Q     69  68  24     5.564216027438   138.82136572   179.02659594
 Q    101  69  68     1.500766470841    30.59734152   230.44098727
 Q    101  69  68     0.831745153277    13.36342233   290.61549552
 Q     58  56  29     4.610737468128    95.74103851   219.08681992
 Q    104  58  56     1.518848247851    27.69684717    95.92198870
 Q    104  58  56     0.823043133742    32.39114693   148.42420289
 Q     99  98  55     3.896806384721   133.05694413   154.90645972
 Q    107  99  98     1.542400726141   117.32269919   141.52428128
 Q    108 107  99     0.845813218152    26.00514541    31.03488708
 Q     61  59  19     2.033076486510   133.68057903   240.22102964
 Q    110  61  59     1.468366439279    80.88346785   161.55573775
 Q    111 110  61     0.814984662432    27.74601803    48.86429161
 Q     50  15   1     4.411042960571   132.13391288    27.09149369
 Q    113  50  15     1.528757665557   160.02391174   256.13485406
 Q    113  50  15     0.832826512546   153.47690901   319.93766294
 Q     73  71  43     5.033120304543   100.91458393   237.39673934
 Q    116  73  71     1.629754582752    58.40021201   289.36118663
 Q    116  73  71     0.874585616163    75.63233944   274.26623199
 Q     94  93  92     2.088276801576    81.20814627   122.12632787
 Q    119  94  93     1.542400726141   137.76024693   339.23168020
 Q    119  94  93     0.838749068554   157.95639590     7.05963027
 Q     99  98  55     3.542795506376   111.88263421   243.04361929
 Q    122  99  98     1.629171568620   178.82110987    14.11059032
 Q    123 122  99     0.865852181380    21.70599933   316.64990237
 Q     83  15   1     3.785419395523   151.05721178   131.10133012
 Q    125  83  15     1.584108582137   108.25209698    94.89116873
 Q    126 125  83     0.853756405540    23.49695484   187.76771248
 Q     81  80  21     2.282411005932   136.37297396    87.00071951
 Q    128  81  80     1.584203269786    83.93872262   184.72960290
 Q    129 128  81     0.861742420912    24.64699576    35.24093254
 Q     78  77  63     4.818578628600   120.16866033   201.92764327
 Q    131  78  77     1.583477186448    94.39266018   331.60127693
 Q    131  78  77     0.836062198643    70.86147048   338.82383813
 Q     66  65  34     3.619765185754   104.38370489   168.03563427
 Q    134  66  65     1.476008130059   147.53446108    65.87420537
 Q    134  66  65     0.790569415042   121.00766372    64.14834397
 Q    109 108 107     2.180940164241   110.87462816   223.42476539
 Q    137 109 108     1.608570794215   146.79899297   256.59810446
 Q    137 109 108     0.869597608092   168.33945933   231.94195954
 Q    108 107  99     3.835061929096   116.70636703    97.70735155
 Q    140 108 107     1.601187059653    75.60595264    34.34511334
 Q    140 108 107     0.873326971987    74.18645508    59.22320251
 Q     86  33  32     1.872111107814    93.92193387    60.37699005
 Q    143  86  33     1.571591549990   149.59682372    62.92260301
 Q    144 143  86     0.847230783199    22.71785094   217.21761505
 Q    129 128  81     2.366727698744   149.65774159   265.99634357
 Q    146 129 128     1.542530388680    59.71461203   240.51579671
 Q    147 146 129     0.850235261560    25.76790411    48.24113811
 Q     37  35  30     2.808789774974   144.17166097   150.88814664
 Q    149  37  35     1.528855781295    51.26987980   188.14667921
 Q    149  37  35     0.825166649835    29.81178894   207.97808864
 Q    136 134  66     2.387865155322   135.99343055   330.75777343
 Q    152 136 134     1.502065244921   154.70376311   200.31672312
 Q    153 152 136     0.822435407798    26.32887494   193.19381833
 Q     95  53   9     2.995429852292   132.75970103    29.32927247
 Q    155  95  53     1.609223415191    87.02470766   188.74732007
 Q    155  95  53     0.866140866141   110.34916952   186.18180522
 Q     60  59  19     5.683317693038   145.78267742     5.22529775
 Q    158  60  59     1.432375649053   107.34479946   296.30458646
 Q    158  60  59     0.783326241103   134.77179693   287.93327970
 Q     55  53   9     2.770180499534   163.10550190   338.92651927
 Q    161  55  53     1.539155612666    49.44124804   120.58038848
 Q    161  55  53     0.832165848855    31.96539465   144.10444943
 Q    134  66  65     2.189908673895    72.95250865   262.92978169
 Q    164 134  66     1.527383383437   127.31877445   181.56586849
 Q    165 164 134     0.832466215531    26.31810469    67.47383771
 Q    103 101 102     3.287704366271    90.18647919   115.52372375
 Q    167 103 101     1.454682095855    19.80788999    16.85205129
 Q    168 167 103     0.809258920247    27.13965247   197.08555948
 Q    156 155  95     3.008089094425    84.70638500    67.53386000
 Q    170 156 155     1.563137869799    79.67570475   110.24309642
 Q    170 156 155     0.838868285251    91.06950862    89.90299544
 Q     79  77  63     3.142546737918    99.59480001    88.51211452
 Q    173  79  77     1.602029962267    93.84045844    86.77488980
 Q    173  79  77     0.870517087713   101.02592801   109.68553398
 Q     42  41  38     6.359378900490    96.23797348   123.04111586
 Q    176  42  41     1.446305638515    58.01827677   302.31927313
 Q    177 176  42     0.783198569968    25.90800447   167.63060027
 Q     91  89  28     2.150744057297   147.24603189   261.90622378
 Q    179  91  89     1.580506248010    60.93823702   183.03062157
 Q    180 179  91     0.858952850860    23.58270880    79.10317419
 Q     85  83  15     4.771226257473   168.55598431   218.68389685
 Q    182  85  83     1.352811886405   144.34183477    88.31608178
 Q    182  85  83     0.765310394546   114.92596469    89.05197161
 Q    182  85  83     3.192710447253    80.28596885   268.97831052
 Q    185 182  85     1.499366532906   120.54295968   168.31004862
 Q    186 185 182     0.816455755078    24.62880382    40.13095342
 Q     60  59  19     2.538188330286   153.34704762     8.82908291
 Q    188  60  59     1.601530517973    57.50527128   218.51493244
 Q    189 188  60     0.861974477580    24.58811652    42.31369288
 Q    111 110  61     2.216686716701   135.08550613   188.15825840
 Q    191 111 110     1.551096386431    76.99569069    69.82603285
 Q    191 111 110     0.836779540859    63.91147174    89.45891046
 Q    167 103 101     2.897585201508    96.56768387   219.53531364
 Q    194 167 103     1.506983742447   153.71155170   174.59810701
 Q    195 194 167     0.834745470188    26.70148193   231.48768710
 Q    126 125  83     2.571478174125   131.38585732   315.76593427
 Q    197 126 125     1.471088032716    64.92327296   147.78942502
 Q    198 197 126     0.818840643837    27.32244121    22.41002797
 Q    189 188  60     5.687767576123   129.80864098   231.45526708
 Q    200 189 188     1.522202351857    75.56474508    89.13368877
 Q    200 189 188     0.834386001800    88.57765916    66.79406105
 Q    127 126 125     1.888782676752    97.64404224   206.07425220
 Q    203 127 126     1.560416611037   138.67963138   255.88466229
 Q    203 127 126     0.844393273303   160.45745723   277.97737088
 Q    162 161  55     2.641003597120   146.52617466   169.05805776
 Q    206 162 161     1.561889880881    66.35334302   119.60844204
 Q    206 162 161     0.854926897460    53.21313245   143.65832592
 Q     18  17  12     2.670168534007   123.80788147   250.66150326
 Q    209  18  17     1.533786165018    77.43438185   315.48063359
 Q    209  18  17     0.829457654133   103.16414104   316.11065639
 Q    201 200 189     3.493680008243   107.70141873   123.66671978
 Q    212 201 200     1.465469208138   146.75234397   293.99719997
 Q    212 201 200     0.805543294926   122.28474467   273.78789922
 Q     87  86  33     3.328092546790   143.94225210   121.22794881
 Q    215  87  86     1.501565849372   125.81076812   196.53841385
 Q    215  87  86     0.831564790019   150.79010095   179.79469088
 Q     98  55  53     5.094997546614    99.31663139   220.83496740
 Q    218  98  55     1.569267344973    61.00125581    92.67892781
 Q    218  98  55     0.842733647127    85.26145835    96.20743485
 Q     64  62  54     2.508166661129   122.18390584   331.52217196
 Q    221  64  62     1.572036895241    82.94908312   162.77084739
 Q    221  64  62     0.858661749468    59.19286699   153.06417477
 Q    159 158  60     2.441434004842   123.31841696    15.05822914
 Q    224 159 158     1.545347857280    61.26568522   170.34261817
 Q    225 224 159     0.837794724261    23.94040852   331.45646905
 Q     98  55  53     2.555347334512    91.73695179   179.92380716
 Q    227  98  55     1.563617600310    56.35563205   224.51760987
 Q    228 227  98     0.849823511089    24.50578317    27.85768196
 Q    153 152 136     3.177325919700   110.04844643   231.18179271
 Q    230 153 152     1.473431369287    97.13762784   133.48374602
 Q    231 230 153     0.817679643870    26.89296289   253.86215189
 Q    114 113  50     2.199772715532   123.40362532   341.10343472
 Q    233 114 113     1.502697574364    66.06081124   294.55177630
 Q    233 114 113     0.834745470188    54.11257268   267.91306301
 Q    209  18  17     2.698758974047    62.83228712   139.59236758
 Q    236 209  18     1.567960458685    74.26847256   119.52779940
 Q    236 209  18     0.840832920383    61.26619288    98.93642150
 Q    230 153 152     2.279846486060    93.24388330   310.56867160
 Q    239 230 153     1.537205256301    55.07882459     0.28729105
 Q    239 230 153     0.856212590424    54.81131604   328.09867080
 Q     69  68  24     3.253705579797    85.24755555    94.73935439
 Q    242  69  68     1.487615541731    39.36518209   344.61516481
 Q    243 242  69     0.823771813065    25.77859451   186.11388173
 Q    216 215  87     2.769277884215   160.94060337    19.72804844
 Q    245 216 215     1.508409758653    73.72575873   207.10174249
 Q    246 245 216     0.832586331860    26.36999187   332.61473645
 Q    215  87  86     2.523905703468    51.35773274   166.22139927
 Q    248 215  87     1.481519490253   118.48257554    58.80885916
 Q    249 248 215     0.818840643837    25.90854770   295.98708469
 Q    242  69  68     3.949101163556    98.85664371   215.60803364
 Q    251 242  69     1.621789135492    55.76997338   125.83083599
 Q    251 242  69     0.873899307701    42.86562688   101.53756300
 Q    158  60  59     2.159305443887    49.69214148   125.50152694
 Q    254 158  60     1.564257012131    80.81257974   293.03502989
 Q    254 158  60     0.837257427557    68.91142206   314.24770015
 Q    255 254 158     2.215829415817   155.90409247   315.51836818
 Q    257 255 254     1.616663230237    67.99886918   203.80457456
 Q    258 257 255     0.873784870549    23.23962475    78.42047848
 Q    180 179  91     2.526202683872   141.77043685   189.93320361
 Q    260 180 179     1.562913945168    77.36700621   172.91081991
 Q    260 180 179     0.834925146345    58.14724563   157.42120474
 Q    191 111 110     2.576625700407   143.95805793   281.40985956
 Q    263 191 111     1.549257886861   161.40195248   200.08277606
 Q    263 191 111     0.845754101379   141.32912937   167.17359959
 Q    202 200 189     3.200218742524   124.27046609   286.35754660
 Q    266 202 200     1.501599147576    24.22162297    16.82967667
 Q    267 266 202     0.809506022214    24.78337907   123.23104534
 Q    171 170 156     2.899344753561   121.41251602   287.40775110
 Q    269 171 170     1.541881966948    93.68473854   324.34224109
 Q    269 171 170     0.842733647127   117.69248893   318.58795603
 Q    105 104  58     3.246074552440   112.84581827   102.94933399
 Q    272 105 104     1.590094336824    81.14884616   150.87443186
 Q    272 105 104     0.852877482409   103.49586253   155.19660750
 Q    237 236 209     3.847674622418   143.48292313   256.95895305
 Q    275 237 236     1.619691328618    46.50452264     0.39547585
 Q    275 237 236     0.849764673307    30.95266066   331.14817178
 Q    273 272 105     2.256124996537   143.00885881   294.03595462
 Q    278 273 272     1.515585695367    71.36346542    70.09117479
 Q    278 273 272     0.802122185206    54.60458840    92.02169506
 Q    232 231 230     2.077715091152   102.85914916   242.47238290
 Q    281 232 231     1.484250652686   152.85587389    20.61326191
 Q    281 232 231     0.823953882205   157.77023913   309.93036064
 Q    234 233 114     2.136305221639   112.74366137   143.61212535
 Q    284 234 233     1.604400199451    78.26502099   177.59467051
 Q    285 284 234     0.863597128295    23.36873111    47.77067422
 Q    187 186 185     2.290807717815   111.67846165   115.68241710
 Q    287 187 186     1.626130376077   124.75515570   298.08339979
 Q    287 187 186     0.847112743382   143.15678526   283.36143911
 Q    194 167 103     1.980757430883   110.77751559   349.89400793
 Q    290 194 167     1.565023961478   126.78308408     4.59082160
 Q    290 194 167     0.843860177992   124.27411870   336.27343253
 Q    198 197 126     2.177751133624   131.12589405   169.71975577
 Q    293 198 197     1.573562836368    98.38983499   159.56263872
 Q    293 198 197     0.853756405540    74.45100252   156.71998200
 Q     64  62  54     2.189520495451   101.21425120   133.77191840
 Q    296  64  62     1.555827753962   134.00548614   203.28082201
 Q    297 296  64     0.845931439302    24.81529103   249.13421393
 Q    274 272 105     3.435258360007   106.56071470   125.02108390
 Q    299 274 272     1.527121475194    29.74824592    71.41898989
 Q    299 274 272     0.838152730712    48.28343591    42.99039399
 Q    218  98  55     2.116624671499    74.94859682   272.59925226
 Q    302 218  98     1.558781575462   122.51765923    59.86634200
 Q    302 218  98     0.843030248568   102.06916959    44.23147669
 Q    261 260 180     3.108584887051    89.86202160   212.22846817
 Q    305 261 260     1.426148659853    42.89023075   151.72198121
 Q    306 305 261     0.786193360440    26.65145997   267.52150462
 Q    240 239 230     3.430859950508    98.33375778   223.36656012
 Q    308 240 239     1.539350512392    26.90591606   232.35966999
 Q    309 308 240     0.829759001156    24.48749044   151.28863413
 Q    135 134  66     2.673967090299    87.73765864   153.68109437
 Q    311 135 134     1.446305638515   101.74305819    16.81559113
 Q    312 311 135     0.812957563468    29.68268520   215.25194336
 Q    151 149  37     2.473863375371   113.43922321    91.14613172
 Q    314 151 149     1.579905060439   147.05607721   257.84045568
 Q    314 151 149     0.869079973305   153.18545040   309.04928722
 Q    157 155  95     1.967790639270    77.98148671   249.61646440
 Q    317 157 155     1.522694979305   115.23209245    76.40262368
 Q    317 157 155     0.839702328209   140.82820706    74.22001132
 Q    140 108 107     2.530790390372   114.26081611   302.12875220
 Q    320 140 108     1.609161272216    80.38084145   348.59016585
 Q    320 140 108     0.854634424769    76.78095916   327.58308586
 Q    287 187 186     3.579343515227   121.87550458   144.85931484
 Q    323 287 187     1.623483908143   143.64749402    19.83916050
 Q    324 323 287     0.876470193446    23.69284492   340.25806910
 Q     83  15   1     1.866601189328   154.26640794    73.99897148
 Q    326  83  15     1.559519156663   138.50266341     1.17653000
 Q    327 326  83     0.858487041253    25.49060811   174.29736536
 Q    170 156 155     2.369092653317    94.70056460   261.67443155
 Q    329 170 156     1.661384964420    61.43844435   327.44784875
 Q    329 170 156     0.878692210049    54.50849329   349.02852544
 Q     35  30  29     2.052973453311   147.25285664   292.67451040
 Q    332  35  30     1.412338486341   134.75595308   183.00269439
 Q    333 332  35     0.790126572139    28.17495448   243.78185047
 Q    141 140 108     2.210452442375   113.59515108   295.52826342
 Q    335 141 140     1.639542619147    78.92134336   170.79737386
 Q    336 335 141     0.860871651293    21.31366504    16.63902945
 Q    192 191 111     2.305948828574   170.49069332   263.79593524
 Q    338 192 193     1.608166658030    67.69592957   160.73924887
 Q    338 192 193     0.858836422143    54.61517014   181.07217578
 Q    136 134  66     2.357180519180   105.60842528    50.57823732
 Q    341 136 134     1.528986592485    94.15923244   124.97082220
 Q    342 341 136     0.846522297403    26.31412677   165.09307302
 Q    200 189 188     2.076944871681    65.02121960   222.17699908
 Q    344 200 189     1.616756011277    80.12811015   160.83719405
 Q    344 200 189     0.866314030823    62.39289567   145.42837737
 Q    344 200 189     2.290676755896    85.82944811   302.18291918
 Q    347 344 200     1.407764184798    62.43620018   207.55381686
 Q    348 347 344     0.801249024960    28.80499380   298.04667693
 Q    167 103 101     2.061188977265   139.19822014   183.72911500
 Q    350 167 103     1.499899996666    65.20752403   304.52624659
 Q    351 350 167     0.821340367935    24.75748429    55.89823968
 Q    268 267 266     2.219572030820    84.38182429   152.43395287
 Q    353 268 267     1.465264481246   117.75399122   305.27127187
 Q    353 268 267     0.822921624458   145.57237539   310.21607718
 Q    347 344 200     2.391422171010   127.11366068    25.38593116
 Q    356 347 344     1.535871088340    64.26006234   233.80061353
 Q    356 347 344     0.838689453850    57.36918163   262.26353117
 Q    340 338 192     2.820265944907   115.24967982    91.25211588
 Q    359 340 338     1.490637447537   156.08257486   218.22146438
 Q    360 359 340     0.822556988907    27.45892139    86.81714234
 Q    184 182  85     3.616918578016   138.09060885    34.44447574
 Q    362 184 182     1.439791651594     7.54683518   277.29612522
 Q    362 184 182     0.817679643870    35.66417408   263.90827579
 Q    260 180 179     2.044944987035    94.65003637   355.47041187
 Q    365 260 180     1.662828914832    71.27705761   252.65998336
 Q    365 260 180     0.870287308881    70.26665397   230.07737668
 Q    362 184 182     3.032655601944   119.30316442     8.32336180
 Q    368 362 184     1.637101096451    65.79457257     7.40138461
 Q    368 362 184     0.874871419124    78.15070161    25.84606942
 Q    298 297 296     2.067510580384   112.09979572   142.04979042
 Q    371 298 297     1.502165104108   134.86731937     8.22561811
 Q    371 298 297     0.827163828996   146.04225230   330.68220442
 Q    310 309 308     1.891877374462    87.92641988   256.26088800
 Q    374 310 309     1.642954655491   176.60072983    23.71160638
 Q    375 374 310     0.871837140755    20.89373221   245.90658452
 Q    315 314 151     2.821524410669   128.56886628   182.76524871
 Q    377 315 314     1.572704676664   114.34585370    69.86371309
 Q    378 377 315     0.860755482120    24.08097902   204.23587770
 Q    176  42  41     2.552919896902   106.98689870   128.16511138
 Q    380 176  42     1.551031914565    62.84639730    18.20460489
 Q    380 176  42     0.824863625092    43.02762004    32.12436858
 Q    378 377 315     2.078893936688   158.10715002   318.37391609
 Q    383 378 377     1.518189711466    62.55832060    80.22766868
 Q    383 378 377     0.827405583738    61.98991219   110.88875781
 Q    122  99  98     3.578910448726    65.21432986   288.39737275
 Q    386 122  99     1.518848247851    73.48413432    11.68907561
 Q    386 122  99     0.814984662432    97.56909002    20.07346925
 Q    115 113  50     2.087294900104    93.42986504    29.21589628
 Q    389 115 113     1.471529816212   133.13355850   284.04991634
 Q    390 389 115     0.814923309275    28.17420167   182.40959496
 Q     58  56  29     2.388346708499   101.84844465    76.30450258
 Q    392  58  56     1.548709139897    75.93188377   188.91548933
 Q    393 392  58     0.842258867570    24.61269224   172.57405628
 Q    176  42  41     2.593472575525    44.24590876    56.11982693
 Q    395 176  42     1.544635879423    99.88195431   149.73274307
 Q    395 176  42     0.819634064690   102.81809699   172.84036501
 Q     93  92  46     2.421590386502   155.71712834   182.92298959
 Q    398  93  92     1.552546295606    63.09978881   129.88551282
 Q    398  93  92     0.831023465373    44.41235719   110.38590514
 Q    174 173  79     2.427035228422   156.15509711   269.94869077
 Q    401 174 173     1.451275301244    63.19679771   101.66439021
 Q    402 401 174     0.803305670340    28.47326322   284.32075205
 Q    313 312 311     1.922550389457   100.78626748   196.01857066
 Q    404 313 312     1.554284401260   126.50134646   353.30640132
 Q    405 404 313     0.860813568666    25.91592899   185.07840548
 Q    277 275 237     1.941597280591   109.42087999   329.09733093
 Q    407 277 275     1.533623161014   165.55910269   285.75729442
 Q    408 407 277     0.830240928888    24.39480389   173.89424922
 Q    395 176  42     2.327638288051    79.89354418   340.83210979
 Q    410 395 176     1.528855781295    61.64332204   167.58744524
 Q    411 410 395     0.813080561814    25.56291778   307.87370802
 Q    268 267 266     2.229349680961   103.71257597   234.37567060
 Q    413 268 267     1.622097407679   155.15753167   246.52033237
 Q    414 413 268     0.861974477580    20.03404573   189.08313561
 Q    381 380 176     2.221125840649   147.65774696   256.43974986
 Q    416 381 380     1.558589105570    65.23771066   304.75922088
 Q    417 416 381     0.843445315358    22.98678684   310.50297293
 Q    169 168 167     2.131548732729   123.66835881   220.82124672
 Q    419 169 168     1.534079528577   167.23924517   300.01221014
 Q    420 419 169     0.845103543952    25.65989502   173.59896221
 Q     78  77  63     2.617231361573   169.83755190   198.13924502
 Q    422  78  77     1.572100505693    64.42066965    79.05206512
 Q    422  78  77     0.835284382710    41.85538510    89.34553199
 Q    216 215  87     3.699405357622    89.11292134    93.26581543
 Q    425 216 215     1.484890568358    96.97421094   353.15139936
 Q    425 216 215     0.827586853448    88.41655576   327.83594998
 Q    364 362 184     2.198977034896   145.69020321   138.73688359
 Q    428 364 362     1.651453904897   164.42150316   324.40713837
 Q    429 428 364     0.882269800005    21.00578577   241.11299240
 Q    252 251 242     2.086576142871   148.01011952   192.82290761
 Q    431 252 251     1.523581307315    87.38758823   267.27274771
 Q    431 252 251     0.840832920383    62.36812867   264.26061476
 Q    338 192 193     2.374636814336   147.85547645   258.22331145
 Q    434 338 192     1.540454478393    74.67162717    70.98375215
 Q    434 338 192     0.823468275042    72.73983483    94.80100855
 Q     50  15   1     1.771919862748   138.67598597   287.33929548
 Q    437  50  15     1.496161755961   110.28954487    74.91644284
 Q    437  50  15     0.831925477432   136.59730978    73.15861722
 Q    313 312 311     1.916481150442    94.47636697    84.89120872
 Q    440 313 312     1.586978260721   122.97815256    16.07057291
 Q    441 440 313     0.845044377533    22.55401910   154.36884946
 Q    116  73  71     2.890276803353    96.35699598    95.20788774
 Q    443 116  73     1.540227255959    57.07455814   331.15395657
 Q    444 443 116     0.847879708449    25.54184168   312.43471379
 Q    324 323 287     2.503138030553   138.77716742   149.02034373
 Q    446 324 323     1.570254756401    68.12753039   232.36743103
 Q    447 446 324     0.847702778101    22.86662362   340.62924782
 Q    185 182  85     2.574587345576   110.11148724    34.03211706
 Q    449 185 182     1.425833089811    75.66966097   251.30659839
 Q    449 185 182     0.796303962065    62.27783399   279.44898313
 Q    302 218  98     2.691635190734   124.93656350   183.73947522
 Q    452 302 218     1.513571934201    61.48938791    48.33480305
 Q    452 302 218     0.824803006784    48.76005938    76.87144363
 Q    129 128  81     2.048511654836    88.67574013    99.49277276
 Q    455 129 128     1.595180240600   101.48776805   179.56196097
 Q    456 455 129     0.860871651293    23.78595550   176.33463433
 Q    414 413 268     2.191734472969   120.99874276   307.61580393
 Q    458 414 413     1.647482928591    92.82400573   150.42298646
 Q    459 458 414     0.889381807774    22.56189150     4.67478144
 Q    449 185 182     2.594513441861   148.90341873   129.24225918
 Q    461 449 185     1.527416118810   119.30373820   200.44516932
 Q    461 449 185     0.826317130405   128.69136955   173.09549135
 Q    192 191 111     2.584511559270   103.19238064    54.76276096
 Q    464 192 191     1.584771276872    97.48706230   163.08496570
 Q    464 192 191     0.856095789033    98.63508747   188.42354317
 Q    421 420 419     1.829562789302    93.80108754   251.22988593
 Q    467 421 420     1.554670383072   137.37529563    97.99719800
 Q    468 467 421     0.838152730712    24.93390021   170.48539026
 Q    468 467 421     2.605167940844   161.86554511   290.52769518
 Q    470 468 467     1.519341962825    61.58663151    79.13536782
 Q    471 470 468     0.833126641034    26.07191164    27.37107589
 Q    393 392  58     2.105112823580   118.56528143   313.37861314
 Q    473 393 392     1.549903222785    79.64612491   136.82513335
 Q    473 393 392     0.843860177992    63.17283337   118.42229874
 Q    397 395 176     2.296889200636   110.93916233   177.47144273
 Q    476 397 395     1.517827394666   155.57616232   174.34150613
 Q    476 397 395     0.839404550857   142.83318980   128.99308292
 Q    233 114 113     2.514617267101   108.04297862    85.45860967
 Q    479 233 114     1.600312469488    76.91146277   246.70309345
 Q    480 479 233     0.865621164251    23.35129137    54.43685959
 Q    219 218  98     2.300652081476    86.67179331    59.08218036
 Q    482 219 218     1.506353212231   121.67917648    44.29887307
 Q    482 219 218     0.829759001156   146.92782284    44.24562743
 Q    122  99  98     1.844396920405    74.21700883     1.37317862
 Q    485 122  99     1.456742942320    99.17903033    34.76996496
 Q    485 122  99     0.795361553006   126.72954470    31.65805675
 Q    201 200 189     2.446977727729   127.19019204   170.79440349
 Q    488 201 200     1.573308615625    86.13056085   180.62511018
 Q    488 201 200     0.857962703152    89.12391517   156.77427767
 Q    343 342 341     1.757668910802   102.87727909   218.46998814
 Q    491 343 342     1.574992063472   159.72557131    84.12158731
 Q    492 491 343     0.866833317311    28.30678296   258.36132196
 Q    121 119  94     1.947947637900    93.09803021    94.86262830
 Q    494 121 119     1.566907782864   136.59752278   297.07361255
 Q    495 494 121     0.856562899033    25.20182657   209.52744375
 Q    456 455 129     2.082522508882   106.36875579   284.50775250
 Q    497 456 455     1.497297565616   102.59049880   346.92117318
 Q    498 497 456     0.828794305000    25.94306676   110.76947073
 Q    325 324 323     1.968882932020    91.02599980   118.33909196
 Q    500 325 324     1.635389861776   160.88191724   122.97215337
 Q    501 500 325     0.878862901709    23.24630636   183.70722008
 Q    217 215  87     2.027510789120   130.00247802   231.82682472
 Q    503 217 215     1.557530096017   150.41521335    44.87303078
 Q    503 217 215     0.834865258590   167.01286091   105.70015933
 Q    264 263 191     2.940765206541    82.32210030    71.27547099
 Q    506 264 263     1.542724862054    78.10910431   144.86891572
 Q    507 506 264     0.830301150186    25.01200111    61.90626987
 Q    163 161  55     2.039485229169   109.51312081   110.36505858
 Q    509 163 161     1.502065244921   138.28085197   338.50914277
 Q    510 509 163     0.798310716451    25.78743197   191.46751595
 Q    278 273 272     2.313158014490   138.22025604   238.83726530
 Q    512 278 273     1.505523164883    87.56760117   117.15673163
 Q    513 512 278     0.822800097229    26.35399546   340.47351800
 Q    355 353 268     2.185085810672    88.14521104   114.32756977
 Q    515 355 353     1.537042614894   158.05873520   312.94459452
 Q    516 515 355     0.833606621855    24.76001372   151.26231652
 Q     71  43  41     2.297498639825    93.33598030     3.18747983
 Q    518  71  43     1.615827961139   134.89452740    67.72527658
 Q    518  71  43     0.860523096727   151.83795106    92.65078391
 Q    253 251 242     1.823238876286   101.33277376     3.25908721
 Q    521 253 251     1.562401996927   130.97146918    74.29421966
 Q    522 521 253     0.853287759200    24.85418824   188.72825745
 Q     85  83  15     2.232733750361   156.86977768   225.01317440
 Q    524  85  83     1.644201934070    68.92963646   238.68188806
 Q    525 524  85     0.876584280032    20.43273535   293.47330329
 Q    348 347 344     2.869860623793   111.09971992   111.07715384
 Q    527 348 347     1.478783283649    62.67969614     4.41520162
 Q    527 348 347     0.799374755668    34.90897421     9.89481041
 Q     89  28  26     1.808286481728    89.28619159   167.93405645
 Q    530  89  28     1.494322589001   140.65172951   323.50476892
 Q    531 530  89     0.820060973343    26.47740534   206.24984803
 Q    439 437  50     2.051170397602    83.05616573    88.86839864
 Q    533 439 437     1.558621185535   114.95829119   324.53590902
 Q    533 439 437     0.860348766489   140.67884544   316.58931145
 Q    470 468 467     2.876178019525   152.75433677   113.04938899
 Q    536 470 468     1.543146136955   107.19919367    17.42731330
 Q    536 470 468     0.838868285251   131.47697628    19.83026642
 Q    272 105 104     2.609022805573    84.33567382     2.46739877
 Q    539 272 105     1.476380709709    61.69570144   358.96785520
 Q    539 272 105     0.810431983574    33.48024918     0.90604721
 Q     95  53   9     2.083410665231    92.90303947    56.72422633
 Q    542  95  53     1.628097048704    91.95303218   284.56395997
 Q    542  95  53     0.859069263797   106.29547703   268.48956017
 Q    279 278 273     2.673349958386   110.34107646   264.66998807
 Q    545 279 278     1.531796331109    96.67506678   271.57975365
 Q    545 279 278     0.809197132966    83.36373129   291.91608911
 Q    322 320 140     2.011094229518   138.68810665   266.64334675
 Q    548 322 320     1.538408268309   117.78228675   191.94316960
 Q    549 548 322     0.842080756222    24.83088097   181.77890713
 Q    217 215  87     2.182475658513   112.70105178   156.76834134
 Q    551 217 215     1.480675521510   136.14889840    73.79054535
 Q    552 551 217     0.818596359630    25.84930968   193.71563502
 Q    319 317 157     1.818873277609   121.13472165   225.34361335
 Q    554 319 317     1.522136656151   143.76395584   295.45457887
 Q    555 554 319     0.849176071260    26.48590661   180.59036639
 Q    481 480 479     2.062837851117   102.85907109   141.08822190
 Q    557 481 480     1.552095357895   135.23689885   295.09591241
 Q    558 557 481     0.832886546896    22.80118120   159.57087619
 Q    132 131  78     2.301325704893   152.84408494   174.00890366
 Q    560 132 131     1.537823136775    66.14973251    87.18018069
 Q    561 560 132     0.838868285251    23.90175363   315.85566828
 Q    497 456 455     2.773625785862   118.90673274   220.12926258
 Q    563 497 456     1.570541307957    71.58332130   102.12891308
 Q    564 563 497     0.855745289207    24.35286364    88.39961685
 Q    333 332  35     2.974794110523   148.58633539   358.61526024
 Q    566 333 332     1.357976435731    56.22504465   231.02397177
 Q    567 566 333     0.791012010023    31.04639221   338.07155471
 Q    532 531 530     1.929248558377    88.59471771   102.18050827
 Q    569 532 531     1.563265812330   127.78356270    97.15524905
 Q    569 532 531     0.849352694703   150.98826401    91.19422839
 Q    454 452 302     2.438380610159   127.25510457    90.40191518
 Q    572 454 452     1.532351134695   151.40819730   325.36320249
 Q    572 454 452     0.830722577038   172.06025228    29.58808319
 Q    354 353 268     2.658213685918   132.46580237    51.35388876
 Q    575 354 353     1.480607983229    96.68403107    55.70189402
 Q    575 354 353     0.803554602998    98.01688909    81.30872442
 Q     65  34  32     1.962320055445   133.49024184   117.74559368
 Q    578  65  34     1.415980225851   143.39606544   166.97009725
 Q    578  65  34     0.797182538695   163.89035545   218.09658534
 Q    472 471 470     2.154878186812   106.18109247   119.08400718
 Q    581 472 471     1.450689491242   149.49264424    90.72136167
 Q    582 581 472     0.811418511004    27.84741684   143.56864037
 Q    283 281 232     1.975474626514   102.20095910     0.84782207
 Q    584 283 281     1.554413072513   139.76846587   211.09544911
 Q    585 584 283     0.845281018360    23.15196777   191.20853095
 Q    427 425 216     2.146904748702   106.24374436   295.07038284
 Q    587 427 425     1.472786474680   167.77234624   114.42657607
 Q    588 587 427     0.818413098624    26.08222163   200.63074515
 Q    131  78  77     2.835648074074   100.67776636   148.22128898
 Q    590 131  78     1.499899996666    67.23326772    37.29691635
 Q    591 590 131     0.820243866176    24.86918045   356.25134805
 Q    480 479 233     2.175339054033   138.40120668   258.74420137
 Q    593 480 479     1.562177966814    68.76557729   169.90238526
 Q    593 480 479     0.840178552452    53.43920420   193.24515567
 Q     56  29  23     1.924421991144   102.94017890   118.54245584
 Q    596  56  29     1.534079528577   146.65816288   291.47177800
 Q    596  56  29     0.828552955459   171.14944399   271.59868214
 Q    177 176  42     2.752489781997   123.57374977   255.33500109
 Q    599 177 176     1.529280876752    74.50698501    73.73206427
 Q    600 599 177     0.829698740508    24.41246451   275.25413470
 Q    104  58  56     2.106110158562   118.42110393    15.56979340
 Q    602 104  58     1.613474511729    94.18521139   157.62129855
 Q    603 602 104     0.853756405540    21.93427803    18.84442219
 Q    427 425 216     1.825404064858   105.04740368   212.64880218
 Q    605 427 425     1.478817094843   123.67784440   322.10988025
 Q    606 605 427     0.830301150186    27.61380138   225.06380375
 Q    310 309 308     1.873125729896    93.58183747   133.13379729
 Q    608 310 309     1.585055204086   133.26818960   153.75605977
 Q    609 608 310     0.860116271210    24.43700125   179.05715924
 Q    462 461 449     1.905177157117   124.67839044    33.82431165
 Q    611 462 461     1.447273298310   101.59078167   158.52457242
 Q    611 462 461     0.800249960950    74.64956191   156.49672439
 Q    102 101  69     2.442314476066   135.49982105   193.97037189
 Q    614 102 101     1.492715646063    61.84224387   222.28160522
 Q    615 614 102     0.820853214649    25.46066806   317.44019627
 Q     87  86  33     1.853914776898    83.70529309   165.07593935
 Q    617  87  86     1.496963593412   111.17573157   160.29577024
 Q    617  87  86     0.821583836258   123.06438758   185.98525844
 Q    334 333 332     2.235889084906    82.08737407   110.89810520
 Q    620 334 333     1.513968295573   164.87482407     7.18748866
 Q    620 334 333     0.820792300159   170.30675757   169.38306340
 Q    223 221  64     2.428703357761   114.53878356   290.97507669
 Q    623 223 221     1.531600470097    97.92695512   241.43485562
 Q    624 623 223     0.838689453850    24.55147763   219.51288733
 Q    289 287 187     1.939123513343    90.80226523   277.05833665
 Q    626 289 287     1.589402403421   157.59537286   326.44776832
 Q    626 289 287     0.855453096318   174.79918687    62.12943218

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 H      1   0   0     2.126760624336     0.00000000     0.00000000
 H      1   2   0     2.003555342511   114.05109036     0.00000000
 C      1   2   3     2.902375733971   105.87090957   234.16999589
 H      4   1   2     2.081359839901   108.71231314   170.82840742
 H      4   1   2     1.956665182835   109.76605061   285.47050441
 C      4   1   2     3.003475810780   109.10592592    55.26163916
 H      7   4   1     2.005960090737   108.71735490    62.73327255
 H      7   4   1     2.060494846757   104.42802754   299.48001789
 C      7   4   1     2.918510563112   115.71355915   180.43168933
 H     10   7   4     2.086928533695   109.80916514   126.75529821
 H     10   7   4     2.116577631084   117.33074213     4.91124770
 O     10   7   4     2.766045275330   110.61160098   240.88163212
 H     13  10   7     1.803179013893   118.12520168   184.17235989
 O      1   2   3     2.662100339413   102.35758271   110.14169350
 H     15   1   2     1.831182651919   111.38258732   180.66202183
 O     12  10   7     4.902446402462   139.14290243   155.51725220
 H     17  12  10     1.721311277880   142.51033288   131.91165797
 H     17  12  10     1.956938925255    70.22336889    45.39702873
 O     16  15   1     4.233408332838   141.69108722   327.03386169
 H     20  16  15     1.902814405767   121.69621136   306.54956787
 H     20  16  15     1.815809512688   123.42349644    76.70952611
 O      8   7   4     5.309827802513   156.38051512   122.78949906
 H     23   8   7     1.803971010863    87.84208452   229.67291011
 H     23   8   7     1.814727531896    35.79684627   337.21449645
 O     17  12  10     5.266948457596    78.37745832   196.08523937
 H     26  17  12     1.797724589421     5.60045426    26.82228928
 H     26  17  12     1.844105492466   102.99921872   200.71835471
 O     23   8   7     5.814494162064    75.49235286    73.75805889
 H     29  23   8     1.774934765160   129.91074842    79.73552903
 H     29  23   8     1.782864221688    26.79517237    31.97829498
 O     22  20  16     4.082027161713   151.10376096   287.13604601
 H     32  22  20     1.806740266238   100.67602846   312.65643721
 H     32  22  20     1.829621873752    78.26675248   212.93275941
 O     30  29  23     3.712722769657   169.02620076   174.62260203
 H     35  30  29     1.806344918254   108.35535455    53.95030236
 H     35  30  29     1.861931730026   113.96898932   172.84503829
 O     20  16  15     5.090278226195    84.03118337   207.60637223
 H     38  20  16     1.773727189491   106.17459850    34.70053503
 H     38  20  16     1.819640442320    17.04697658   155.81412838
 O     38  20  16     5.339437828048    73.29755411   292.12252085
 H     41  38  20     1.892464253116    15.46901411   140.10312200
 H     41  38  20     1.786166102863   112.87158423    36.95137426
 O     24  23   8     6.047418891048    84.59801646   133.56140881
 H     44  24  23     1.848843769810    23.16945684   344.79615830
 H     44  24  23     1.892181183149    85.74223360   107.95971178
 O     30  29  23     5.203236602240    85.47797883   224.95402004
 H     47  30  29     1.862794601037    35.47698462   349.28851422
 H     47  30  29     1.939157368258   104.33379111   275.85026581
 O     15   1   2     5.245887916604   100.57370823   304.12938280
 H     50  15   1     1.838481137012    16.59006326    76.44199634
 H     50  15   1     1.868250196136   115.07702340   161.46327135
 O      9   7   4     6.615957913297   145.66700479   296.69897899
 H     53   9   7     1.829621873752    41.30848052    36.44638536
 H     53   9   7     1.825616289087    69.56483404   172.62013658
 O     29  23   8     5.198533211425   105.46343008   214.87153759
 H     56  29  23     1.790160218099     5.92113138   325.38276001
 H     56  29  23     1.872832055123   100.47139981   208.69045402
 O     19  17  12     3.258942160237   173.72607920   192.24656741
 H     59  19  17     1.844008666156   125.75853572   298.51338390
 H     59  19  17     1.814333924358   112.19581939    65.60425294
 O     54  53   9     3.588788448557   141.08721838   238.52284952
 H     62  54  53     1.837704012963    93.43951799    33.36473630
 H     62  54  53     1.844395940899   102.14304676   280.03038559
 O     34  32  22     3.723959355589   154.66836586    40.82536878
 H     65  34  32     1.872069190710    83.72142697    38.71333012
 H     65  34  32     1.835759763569   107.64572116   284.45012354
 O     24  23   8     3.606011436363   170.66487899   231.87111728
 H     68  24  23     1.820523358187   137.10630824   305.96947102
 H     68  24  23     1.786166102863    95.10211110   191.95543338
 O     43  41  38     3.349936018255   157.65078925   178.65474569
 H     71  43  41     1.757140483574   105.19728486   248.49742664
 H     71  43  41     1.796532332460   148.19271599    80.35321813
 O     31  29  23     5.832063475068    95.59150571    65.91389364
 H     74  31  29     1.783665239014    77.25176922   135.51906937
 H     74  31  29     1.831085142260    28.26369766   283.40037585
 O     63  62  54     3.335192638549   167.90146502   183.29596908
 H     77  63  62     1.804069986037   130.15826253   172.02853160
 H     77  63  62     1.815416139739   120.25970632   318.37252270
 O     21  20  16     3.643301811431   152.05846862   269.44271087
 H     80  21  20     1.771208762565   118.96849568    29.20569819
 H     80  21  20     1.831670122353   107.83672984   139.94057161
 O     15   1   2     5.193756804927   124.33338088    50.17768760
 H     83  15   1     1.861260331570    15.65480392    57.86194674
 H     83  15   1     1.875594837590   100.99355502   225.76086772
 O     33  32  22     3.890220530431   167.06898405   258.76115943
 H     86  33  32     1.880728514444   103.92066722   308.16521318
 H     86  33  32     1.833131755879    88.30695819   205.00612893
 O     28  26  17     3.607051110726   159.75368333   152.92491021
 H     89  28  26     1.885374753958   106.06208735   291.17150851
 H     89  28  26     1.834689548177   106.50867425    46.34786299
 Q     46  44  24     4.186372537106   159.32835402   306.30376199
 Q     92  46  44     2.936624683778    81.23488492   189.29632463
 Q     93  92  46     1.586694906768    27.00829878    24.85089523
 Q     53   9   7     5.761433780279   138.64746129   230.39245821
 Q     95  53   9     2.927917059252    25.53754105   130.28938852
 Q     95  53   9     1.575401561048    51.82604027   135.46013684
 Q     55  53   9     7.441323057403    99.60733834   242.56213912
 Q     98  55  53     3.181594011754    55.22723864   326.35814904
 Q     99  98  55     1.659734748069    20.75026017   156.46169595
 Q     69  68  24    10.514844441833   138.82136572   179.02659594
 Q    101  69  68     2.836037620861    30.59734152   230.44098727
 Q    101  69  68     1.571770552910    13.36342233   290.61549552
 Q     58  56  29     8.713031090172    95.74103851   219.08681992
 Q    104  58  56     2.870207227425    27.69684717    95.92198870
 Q    104  58  56     1.555326119177    32.39114693   148.42420289
 Q     99  98  55     7.363896864038   133.05694413   154.90645972
 Q    107  99  98     2.914714961168   117.32269919   141.52428128
 Q    108 107  99     1.598355342757    26.00514541    31.03488708
 Q     61  59  19     3.841957768819   133.68057903   240.22102964
 Q    110  61  59     2.774810434478    80.88346785   161.55573775
 Q    111 110  61     1.540097815343    27.74601803    48.86429161
 Q     50  15   1     8.335663160440   132.13391288    27.09149369
 Q    113  50  15     2.888933313036   160.02391174   256.13485406
 Q    113  50  15     1.573814025781   153.47690901   319.93766294
 Q     73  71  43     9.511218974664   100.91458393   237.39673934
 Q    116  73  71     3.079789826904    58.40021201   289.36118663
 Q    116  73  71     1.652727295216    75.63233944   274.26623199
 Q     94  93  92     3.946271246799    81.20814627   122.12632787
 Q    119  94  93     2.914714961168   137.76024693   339.23168020
 Q    119  94  93     1.585006034648   157.95639590     7.05963027
 Q     99  98  55     6.694913255538   111.88263421   243.04361929
 Q    122  99  98     3.078688089863   178.82110987    14.11059032
 Q    123 122  99     1.636223495266    21.70599933   316.64990237
 Q     83  15   1     7.153405959572   151.05721178   131.10133012
 Q    125  83  15     2.993531386633   108.25209698    94.89116873
 Q    126 125  83     1.613365791551    23.49695484   187.76771248
 Q     81  80  21     4.313131726259   136.37297396    87.00071951
 Q    128  81  80     2.993710320358    83.93872262   184.72960290
 Q    129 128  81     1.628457173507    24.64699576    35.24093254
 Q     78  77  63     9.105793962820   120.16866033   201.92764327
 Q    131  78  77     2.992338221698    94.39266018   331.60127693
 Q    131  78  77     1.579928586360    70.86147048   338.82383813
 Q     66  65  34     6.840364870179   104.38370489   168.03563427
 Q    134  66  65     2.789251137253   147.53446108    65.87420537
 Q    134  66  65     1.493959684284   121.00766372    64.14834397
 Q    109 108 107     4.121379624885   110.87462816   223.42476539
 Q    137 109 108     3.039758268090   146.79899297   256.59810446
 Q    137 109 108     1.643301326008   168.33945933   231.94195954
 Q    108 107  99     7.247216752619   116.70636703    97.70735155
 Q    140 108 107     3.025805031923    75.60595264    34.34511334
 Q    140 108 107     1.650348802422    74.18645508    59.22320251
 Q     86  33  32     3.537777286040    93.92193387    60.37699005
 Q    143  86  33     2.969877623866   149.59682372    62.92260301
 Q    144 143  86     1.601034152474    22.71785094   217.21761505
 Q    129 128  81     4.472467184191   149.65774159   265.99634357
 Q    146 129 128     2.914959987856    59.71461203   240.51579671
 Q    147 146 129     1.606711793751    25.76790411    48.24113811
 Q     37  35  30     5.307843442460   144.17166097   150.88814664
 Q    149  37  35     2.889118724910    51.26987980   188.14667921
 Q    149  37  35     1.559338983034    29.81178894   207.97808864
 Q    136 134  66     4.512411188292   135.99343055   330.75777343
 Q    152 136 134     2.838491948182   154.70376311   200.31672312
 Q    153 152 136     1.554177683578    26.32887494   193.19381833
 Q     95  53   9     5.660542074203   132.75970103    29.32927247
 Q    155  95  53     3.040991543005    87.02470766   188.74732007
 Q    155  95  53     1.636769030404   110.34916952   186.18180522
 Q     60  59  19    10.739913971911   145.78267742     5.22529775
 Q    158  60  59     2.706797697608   107.34479946   296.30458646
 Q    158  60  59     1.480272069198   134.77179693   287.93327970
 Q     55  53   9     5.234882485649   163.10550190   338.92651927
 Q    161  55  53     2.908582585426    49.44124804   120.58038848
 Q    161  55  53     1.572565552337    31.96539465   144.10444943
 Q    134  66  65     4.138327651960    72.95250865   262.92978169
 Q    164 134  66     2.886336296198   127.31877445   181.56586849
 Q    165 164 134     1.573133163095    26.31810469    67.47383771
 Q    103 101 102     6.212860861550    90.18647919   115.52372375
 Q    167 103 101     2.748950773084    19.80788999    16.85205129
 Q    168 167 103     1.529277730700    27.13965247   197.08555948
 Q    156 155  95     5.684464574899    84.70638500    67.53386000
 Q    170 156 155     2.953902483481    79.67570475   110.24309642
 Q    170 156 155     1.585231321557    91.06950862    89.90299544
 Q     79  77  63     5.938552697713    99.59480001    88.51211452
 Q    173  79  77     3.027397887020    93.84045844    86.77488980
 Q    173  79  77     1.645038890676   101.02592801   109.68553398
 Q     42  41  38    12.017484503764    96.23797348   123.04111586
 Q    176  42  41     2.733121562739    58.01827677   302.31927313
 Q    177 176  42     1.480030805718    25.90800447   167.63060027
 Q     91  89  28     4.064317252451   147.24603189   261.90622378
 Q    179  91  89     2.986723961691    60.93823702   183.03062157
 Q    180 179  91     1.623185650076    23.58270880    79.10317419
 Q     85  83  15     9.016310949598   168.55598431   218.68389685
 Q    182  85  83     2.556443976020   144.34183477    88.31608178
 Q    182  85  83     1.446227053135   114.92596469    89.05197161
 Q    182  85  83     6.033348370218    80.28596885   268.97831052
 Q    185 182  85     2.833392121560   120.54295968   168.31004862
 Q    186 185 182     1.542877777561    24.62880382    40.13095342
 Q     60  59  19     4.796480820555   153.34704762     8.82908291
 Q    188  60  59     3.026454074087    57.50527128   218.51493244
 Q    189 188  60     1.628895697057    24.58811652    42.31369288
 Q    111 110  61     4.188930819267   135.08550613   188.15825840
 Q    191 111 110     2.931147377670    76.99569069    69.82603285
 Q    191 111 110     1.581284166692    63.91147174    89.45891046
 Q    167 103 101     5.475642480554    96.56768387   219.53531364
 Q    194 167 103     2.847786561497   153.71155170   174.59810701
 Q    195 194 167     1.577440330187    26.70148193   231.48768710
 Q    126 125  83     4.859389508452   131.38585732   315.76593427
 Q    197 126 125     2.779953500722    64.92327296   147.78942502
 Q    198 197 126     1.547384564176    27.32244121    22.41002797
 Q    189 188  60    10.748323032270   129.80864098   231.45526708
 Q    200 189 188     2.876545565421    75.56474508    89.13368877
 Q    200 189 188     1.576761033380    88.57765916    66.79406105
 Q    127 126 125     3.569281985557    97.64404224   206.07425220
 Q    203 127 126     2.948760049681   138.67963138   255.88466229
 Q    203 127 126     1.595672035869   160.45745723   277.97737088
 Q    162 161  55     4.990773517257   146.52617466   169.05805776
 Q    206 162 161     2.951544126209    66.35334302   119.60844204
 Q    206 162 161     1.615577700722    53.21313245   143.65832592
 Q     18  17  12     5.045887260687   123.80788147   250.66150326
 Q    209  18  17     2.898435799881    77.43438185   315.48063359
 Q    209  18  17     1.567447805996   103.16414104   316.11065639
 Q    201 200 189     6.602098415136   107.70141873   123.66671978
 Q    212 201 200     2.769335461075   146.75234397   293.99719997
 Q    212 201 200     1.522256216426   122.28474467   273.78789922
 Q     87  86  33     6.289183461778   143.94225210   121.22794881
 Q    215  87  86     2.837548227362   125.81076812   196.53841385
 Q    215  87  86     1.571429715748   150.79010095   179.79469088
 Q     98  55  53     9.628150016101    99.31663139   220.83496740
 Q    218  98  55     2.965485512906    61.00125581    92.67892781
 Q    218  98  55     1.592535796911    85.26145835    96.20743485
 Q     64  62  54     4.739748087766   122.18390584   331.52217196
 Q    221  64  62     2.970719204426    82.94908312   162.77084739
 Q    221  64  62     1.622635548169    59.19286699   153.06417477
 Q    159 158  60     4.613641643194   123.31841696    15.05822914
 Q    224 159 158     2.920284231901    61.26568522   170.34261817
 Q    225 224 159     1.583202585298    23.94040852   331.45646905
 Q     98  55  53     4.828906639274    91.73695179   179.92380716
 Q    227  98  55     2.954809042766    56.35563205   224.51760987
 Q    228 227  98     1.605933698126    24.50578317    27.85768196
 Q    153 152 136     6.004275826443   110.04844643   231.18179271
 Q    230 153 152     2.784381765082    97.13762784   133.48374602
 Q    231 230 153     1.545190592197    26.89296289   253.86215189
 Q    114 113  50     4.156967989228   123.40362532   341.10343472
 Q    233 114 113     2.839686877656    66.06081124   294.55177630
 Q    233 114 113     1.577440330187    54.11257268   267.91306301
 Q    209  18  17     5.099915362411    62.83228712   139.59236758
 Q    236 209  18     2.963015855732    74.26847256   119.52779940
 Q    236 209  18     1.588943943909    61.26619288    98.93642150
 Q    230 153 152     4.308285486036    93.24388330   310.56867160
 Q    239 230 153     2.904896946033    55.07882459     0.28729105
 Q    239 230 153     1.618007308316    54.81131604   328.09867080
 Q     69  68  24     6.148612466227    85.24755555    94.73935439
 Q    242  69  68     2.811185966437    39.36518209   344.61516481
 Q    243 242  69     1.556703123536    25.77859451   186.11388173
 Q    216 215  87     5.233176789890   160.94060337    19.72804844
 Q    245 216 215     2.850481341589    73.72575873   207.10174249
 Q    246 245 216     1.573360150061    26.36999187   332.61473645
 Q    215  87  86     4.769490567397    51.35773274   166.22139927
 Q    248 215  87     2.799666098645   118.48257554    58.80885916
 Q    249 248 215     1.547384564176    25.90854770   295.98708469
 Q    242  69  68     7.462719674271    98.85664371   215.60803364
 Q    251 242  69     3.064737313049    55.76997338   125.83083599
 Q    251 242  69     1.651430360178    42.86562688   101.53756300
 Q    158  60  59     4.080495928432    49.69214148   125.50152694
 Q    254 158  60     2.956017355993    80.81257974   293.03502989
 Q    254 158  60     1.582187241675    68.91142206   314.24770015
 Q    255 254 158     4.187310755381   155.90409247   315.51836818
 Q    257 255 254     3.055050755928    67.99886918   203.80457456
 Q    258 257 255     1.651214105301    23.23962475    78.42047848
 Q    180 179  91     4.773831231294   141.77043685   189.93320361
 Q    260 180 179     2.953479327254    77.36700621   172.91081991
 Q    260 180 179     1.577779868917    58.14724563   157.42120474
 Q    191 111 110     4.869116923393   143.95805793   281.40985956
 Q    263 191 111     2.927673116984   161.40195248   200.08277606
 Q    263 191 111     1.598243628248   141.32912937   167.17359959
 Q    202 200 189     6.047536992012   124.27046609   286.35754660
 Q    266 202 200     2.837611151848    24.22162297    16.82967667
 Q    267 266 202     1.529744685744    24.78337907   123.23104534
 Q    171 170 156     5.478967552051   121.41251602   287.40775110
 Q    269 171 170     2.913734648364    93.68473854   324.34224109
 Q    269 171 170     1.592535796911   117.69248893   318.58795603
 Q    105 104  58     6.134191914403   112.84581827   102.94933399
 Q    272 105 104     3.004842823697    81.14884616   150.87443186
 Q    272 105 104     1.611704867541   103.49586253   155.19660750
 Q    237 236 209     7.271051288809   143.48292313   256.95895305
 Q    275 237 236     3.060773032575    46.50452264     0.39547585
 Q    275 237 236     1.605822510831    30.95266066   331.14817178
 Q    273 272 105     4.263458367349   143.00885881   294.03595462
 Q    278 273 272     2.864041896732    71.36346542    70.09117479
 Q    278 273 272     1.515791255982    54.60458840    92.02169506
 Q    232 231 230     3.926312506592   102.85914916   242.47238290
 Q    281 232 231     2.804827247671   152.85587389    20.61326191
 Q    281 232 231     1.557047184348   157.77023913   309.93036064
 Q    234 233 114     4.037031807363   112.74366137   143.61212535
 Q    284 234 233     3.031876986172    78.26502099   177.59467051
 Q    285 284 234     1.631962062519    23.36873111    47.77067422
 Q    187 186 185     4.328999212143   111.67846165   115.68241710
 Q    287 187 186     3.072941068836   124.75515570   298.08339979
 Q    287 187 186     1.600811089546   143.15678526   283.36143911
 Q    194 167 103     3.743089082099   110.77751559   349.89400793
 Q    290 194 167     2.957466680218   126.78308408     4.59082160
 Q    290 194 167     1.594664631726   124.27411870   336.27343253
 Q    198 197 126     4.115353230386   131.12589405   169.71975577
 Q    293 198 197     2.973602815253    98.38983499   159.56263872
 Q    293 198 197     1.613365791551    74.45100252   156.71998200
 Q     64  62  54     4.137594101010   101.21425120   133.77191840
 Q    296  64  62     2.940088366543   134.00548614   203.28082201
 Q    297 296  64     1.598578748355    24.81529103   249.13421393
 Q    274 272 105     6.491697499677   106.56071470   125.02108390
 Q    299 274 272     2.885841361347    29.74824592    71.41898989
 Q    299 274 272     1.583879119444    48.28343591    42.99039399
 Q    218  98  55     3.999840957435    74.94859682   272.59925226
 Q    302 218  98     2.945670280226   122.51765923    59.86634200
 Q    302 218  98     1.593096292404   102.06916959    44.23147669
 Q    261 260 180     5.874374100572    89.86202160   212.22846817
 Q    305 261 260     2.695030393381    42.89023075   151.72198121
 Q    306 305 261     1.485690139539    26.65145997   267.52150462
 Q    240 239 230     6.483385710299    98.33375778   223.36656012
 Q    308 240 239     2.908950892531    26.90591606   232.35966999
 Q    309 308 240     1.568017269342    24.48749044   151.28863413
 Q    135 134  66     5.053065491783    87.73765864   153.68109437
 Q    311 135 134     2.733121562739   101.74305819    16.81559113
 Q    312 311 135     1.536267153455    29.68268520   215.25194336
 Q    151 149  37     4.674924272188   113.43922321    91.14613172
 Q    314 151 149     2.985587881826   147.05607721   257.84045568
 Q    314 151 149     1.642323138022   153.18545040   309.04928722
 Q    157 155  95     3.718585397115    77.98148671   249.61646440
 Q    317 157 155     2.877476496383   115.23209245    76.40262368
 Q    317 157 155     1.586807434332   140.82820706    74.22001132
 Q    140 108 107     4.782500740163   114.26081611   302.12875220
 Q    320 140 108     3.040874109801    80.38084145   348.59016585
 Q    320 140 108     1.615025007434    76.78095916   327.58308586
 Q    287 187 186     6.763978983007   121.87550458   144.85931484
 Q    323 287 187     3.067939969219   143.64749402    19.83916050
 Q    324 323 287     1.656288630159    23.69284492   340.25806910
 Q     83  15   1     3.527365049081   154.26640794    73.99897148
 Q    326  83  15     2.947064106698   138.50266341     1.17653000
 Q    327 326  83     1.622305397489    25.49060811   174.29736536
 Q    170 156 155     4.476936300654    94.70056460   261.67443155
 Q    329 170 156     3.139562585768    61.43844435   327.44784875
 Q    329 170 156     1.660487633002    54.50849329   349.02852544
 Q     35  30  29     3.879557586968   147.25285664   292.67451040
 Q    332  35  30     2.668932947581   134.75595308   183.00269439
 Q    333 332  35     1.493122832477    28.17495448   243.78185047
 Q    141 140 108     4.177149748145   113.59515108   295.52826342
 Q    335 141 140     3.098286535080    78.92134336   170.79737386
 Q    336 335 141     1.626811657400    21.31366504    16.63902945
 Q    192 191 111     4.357611764841   170.49069332   263.79593524
 Q    338 192 193     3.038994561380    67.69592957   160.73924887
 Q    338 192 193     1.622965631688    54.61517014   181.07217578
 Q    136 134  66     4.454425629464   105.60842528    50.57823732
 Q    341 136 134     2.889365922235    94.15923244   124.97082220
 Q    342 341 136     1.599695308349    26.31412677   165.09307302
 Q    200 189 188     3.924857002728    65.02121960   222.17699908
 Q    344 200 189     3.055226086684    80.12811015   160.83719405
 Q    344 200 189     1.637096264228    62.39289567   145.42837737
 Q    344 200 189     4.328751729982    85.82944811   302.18291918
 Q    347 344 200     2.660288770411    62.43620018   207.55381686
 Q    348 347 344     1.514141222247    28.80499380   298.04667693
 Q    167 103 101     3.895082677289   139.19822014   183.72911500
 Q    350 167 103     2.834400221969    65.20752403   304.52624659
 Q    351 350 167     1.552108358132    24.75748429    55.89823968
 Q    268 267 266     4.194383272762    84.38182429   152.43395287
 Q    353 268 267     2.768948583316   117.75399122   305.27127187
 Q    353 268 267     1.555096499907   145.57237539   310.21607718
 Q    347 344 200     4.519132973797   127.11366068    25.38593116
 Q    356 347 344     2.902375733971    64.26006234   233.80061353
 Q    356 347 344     1.584893379185    57.36918163   262.26353117
 Q    340 338 192     5.329530260698   115.24967982    91.25211588
 Q    359 340 338     2.816896540813   156.08257486   218.22146438
 Q    360 359 340     1.554407438577    27.45892139    86.81714234
 Q    184 182  85     6.834985561143   138.09060885    34.44447574
 Q    362 184 182     2.720811911419     7.54683518   277.29612522
 Q    362 184 182     1.545190592197    35.66417408   263.90827579
 Q    260 180 179     3.864385984431    94.65003637   355.47041187
 Q    365 260 180     3.142291256597    71.27705761   252.65998336
 Q    365 260 180     1.644604671613    70.26665397   230.07737668
 Q    362 184 182     5.730888546176   119.30316442     8.32336180
 Q    368 362 184     3.093672725834    65.79457257     7.40138461
 Q    368 362 184     1.653267384539    78.15070161    25.84606942
 Q    298 297 296     3.907028775910   112.09979572   142.04979042
 Q    371 298 297     2.838680654698   134.86731937     8.22561811
 Q    371 298 297     1.563113104689   146.04225230   330.68220442
 Q    310 309 308     3.575130116695    87.92641988   256.26088800
 Q    374 310 309     3.104734349329   176.60072983    23.71160638
 Q    375 374 310     1.647533429408    20.89373221   245.90658452
 Q    315 314 151     5.331908416338   128.56886628   182.76524871
 Q    377 315 314     2.971981128432   114.34585370    69.86371309
 Q    378 377 315     1.626592129479    24.08097902   204.23587770
 Q    176  42  41     4.824319446984   106.98689870   128.16511138
 Q    380 176  42     2.931025543500    62.84639730    18.20460489
 Q    380 176  42     1.558766349257    43.02762004    32.12436858
 Q    378 377 315     3.928540201811   158.10715002   318.37391609
 Q    383 378 377     2.868962774007    62.55832060    80.22766868
 Q    383 378 377     1.563569954941    61.98991219   110.88875781
 Q    122  99  98     6.763160605921    65.21432986   288.39737275
 Q    386 122  99     2.870207227425    73.48413432    11.68907561
 Q    386 122  99     1.540097815343    97.56909002    20.07346925
 Q    115 113  50     3.944415721927    93.42986504    29.21589628
 Q    389 115 113     2.780788350540   133.13355850   284.04991634
 Q    390 389 115     1.539981874679    28.17420167   182.40959496
 Q     58  56  29     4.513321191916   101.84844465    76.30450258
 Q    392  58  56     2.926636135506    75.93188377   188.91548933
 Q    393 392  58     1.591638593574    24.61269224   172.57405628
 Q    176  42  41     4.900952903578    44.24590876    56.11982693
 Q    395 176  42     2.918938788738    99.88195431   149.73274307
 Q    395 176  42     1.548883912297   102.81809699   172.84036501
 Q     93  92  46     4.576142639026   155.71712834   182.92298959
 Q    398  93  92     2.933887308929    63.09978881   129.88551282
 Q    398  93  92     1.570406760417    44.41235719   110.38590514
 Q    174 173  79     4.586431899096   156.15509711   269.94869077
 Q    401 174 173     2.742512864275    63.19679771   101.66439021
 Q    402 401 174     1.518027718768    28.47326322   284.32075205
 Q    313 312 311     3.633093714737   100.78626748   196.01857066
 Q    404 313 312     2.937171852607   126.50134646   353.30640132
 Q    405 404 313     1.626701897143    25.91592899   185.07840548
 Q    277 275 237     3.669087122684   109.42087999   329.09733093
 Q    407 277 275     2.898127766956   165.55910269   285.75729442
 Q    408 407 277     1.568927980770    24.39480389   173.89424922
 Q    395 176  42     4.398598903245    79.89354418   340.83210979
 Q    410 395 176     2.889118724910    61.64332204   167.58744524
 Q    411 410 395     1.536499586644    25.56291778   307.87370802
 Q    268 267 266     4.212860353761   103.71257597   234.37567060
 Q    413 268 267     3.065319863058   155.15753167   246.52033237
 Q    414 413 268     1.628895697057    20.03404573   189.08313561
 Q    381 380 176     4.197319547803   147.65774696   256.43974986
 Q    416 381 380     2.945306564840    65.23771066   304.75922088
 Q    417 416 381     1.593880654966    22.98678684   310.50297293
 Q    169 168 167     4.028043345965   123.66835881   220.82124672
 Q    419 169 168     2.898990176666   167.23924517   300.01221014
 Q    420 419 169     1.597014252875    25.65989502   173.59896221
 Q     78  77  63     4.945850502482   169.83755190   198.13924502
 Q    422  78  77     2.970839410759    64.42066965    79.05206512
 Q    422  78  77     1.578458727264    41.85538510    89.34553199
 Q    216 215  87     6.990862984266    89.11292134    93.26581543
 Q    425 216 215     2.806036513040    96.97421094   353.15139936
 Q    425 216 215     1.563912505050    88.41655576   327.83594998
 Q    364 362 184     4.155464370736   145.69020321   138.73688359
 Q    428 364 362     3.120795603050   164.42150316   324.40713837
 Q    429 428 364     1.667248298238    21.00578577   241.11299240
 Q    252 251 242     3.943057467601   148.01011952   192.82290761
 Q    431 252 251     2.879151413587    87.38758823   267.27274771
 Q    431 252 251     1.588943943909    62.36812867   264.26061476
 Q    338 192 193     4.487413246622   147.85547645   258.22331145
 Q    434 338 192     2.911037085935    74.67162717    70.98375215
 Q    434 338 192     1.556129519801    72.73983483    94.80100855
 Q     50  15   1     3.348443271849   138.67598597   287.33929548
 Q    437  50  15     2.827335970813   110.28954487    74.91644284
 Q    437  50  15     1.572111316178   136.59730978    73.15861722
 Q    313 312 311     3.621624515158    94.47636697    84.89120872
 Q    440 313 312     2.998954293249   122.97815256    16.07057291
 Q    441 440 313     1.596902444547    22.55401910   154.36884946
 Q    116  73  71     5.461831609562    96.35699598    95.20788774
 Q    443 116  73     2.910607697764    57.07455814   331.15395657
 Q    444 443 116     1.602260443478    25.54184168   312.43471379
 Q    324 323 287     4.730245353148   138.77716742   149.02034373
 Q    446 324 323     2.967351450085    68.12753039   232.36743103
 Q    447 446 324     1.601926093575    22.86662362   340.62924782
 Q    185 182  85     4.865264990998   110.11148724    34.03211706
 Q    449 185 182     2.694434052426    75.66966097   251.30659839
 Q    449 185 182     1.504796407659    62.27783399   279.44898313
 Q    302 218  98     5.086453362913   124.93656350   183.73947522
 Q    452 302 218     2.860236439629    61.48938791    48.33480305
 Q    452 302 218     1.558651797257    48.76005938    76.87144363
 Q    129 128  81     3.871126009786    88.67574013    99.49277276
 Q    455 129 128     3.014453788976   101.48776805   179.56196097
 Q    456 455 129     1.626811657400    23.78595550   176.33463433
 Q    414 413 268     4.141777912185   120.99874276   307.61580393
 Q    458 414 413     3.113291545348    92.82400573   150.42298646
 Q    459 458 414     1.680688045185    22.56189150     4.67478144
 Q    449 185 182     4.902919855896   148.90341873   129.24225918
 Q    461 449 185     2.886398157087   119.30373820   200.44516932
 Q    461 449 185     1.561513076232   128.69136955   173.09549135
 Q    192 191 111     4.884019036974   103.19238064    54.76276096
 Q    464 192 191     2.994783698194    97.48706230   163.08496570
 Q    464 192 191     1.617786585676    98.63508747   188.42354317
 Q    421 420 419     3.457372616595    93.80108754   251.22988593
 Q    467 421 420     2.937901252524   137.37529563    97.99719800
 Q    468 467 421     1.583879119444    24.93390021   170.48539026
 Q    468 467 421     4.923053941066   161.86554511   290.52769518
 Q    470 468 467     2.871140213513    61.58663151    79.13536782
 Q    471 470 468     1.574381186427    26.07191164    27.37107589
 Q    393 392  58     3.978086717571   118.56528143   313.37861314
 Q    473 393 392     2.928892625146    79.64612491   136.82513335
 Q    473 393 392     1.594664631726    63.17283337   118.42229874
 Q    397 395 176     4.340491549164   110.93916233   177.47144273
 Q    476 397 395     2.868278094483   155.57616232   174.34150613
 Q    476 397 395     1.586244716688   142.83318980   128.99308292
 Q    233 114 113     4.751937966449   108.04297862    85.45860967
 Q    479 233 114     3.024152296032    76.91146277   246.70309345
 Q    480 479 233     1.635786936161    23.35129137    54.43685959
 Q    219 218  98     4.347602363426    86.67179331    59.08218036
 Q    482 219 218     2.846595032070   121.67917648    44.29887307
 Q    482 219 218     1.568017269342   146.92782284    44.24562743
 Q    122  99  98     3.485405061813    74.21700883     1.37317862
 Q    485 122  99     2.752845208508    99.17903033    34.76996496
 Q    485 122  99     1.503015512631   126.72954470    31.65805675
 Q    201 200 189     4.624117761212   127.19019204   170.79440349
 Q    488 201 200     2.973122407670    86.13056085   180.62511018
 Q    488 201 200     1.621314542076    89.12391517   156.77427767
 Q    343 342 341     3.321512875523   102.87727909   218.46998814
 Q    491 343 342     2.976303663062   159.72557131    84.12158731
 Q    492 491 343     1.638077573476    28.30678296   258.36132196
 Q    121 119  94     3.681087558850    93.09803021    94.86262830
 Q    494 121 119     2.961026586723   136.59752278   297.07361255
 Q    495 494 121     1.618669295650    25.20182657   209.52744375
 Q    456 455 129     3.935397209513   106.36875579   284.50775250
 Q    497 456 455     2.829482340001   102.59049880   346.92117318
 Q    498 497 456     1.566194257803    25.94306676   110.76947073
 Q    325 324 323     3.720649531270    91.02599980   118.33909196
 Q    500 325 324     3.090438960948   160.88191724   122.97215337
 Q    501 500 325     1.660810193493    23.24630636   183.70722008
 Q    217 215  87     3.831440125008   130.00247802   231.82682472
 Q    503 217 215     2.943305326813   150.41521335    44.87303078
 Q    503 217 215     1.577666697460   167.01286091   105.70015933
 Q    264 263 191     5.557240864526    82.32210030    71.27547099
 Q    506 264 263     2.915327489274    78.10910431   144.86891572
 Q    507 506 264     1.569041782531    25.01200111    61.90626987
 Q    163 161  55     3.854068537308   109.51312081   110.36505858
 Q    509 163 161     2.838491948182   138.28085197   338.50914277
 Q    510 509 163     1.508588623866    25.78743197   191.46751595
 Q    278 273 272     4.371235151871   138.22025604   238.83726530
 Q    512 278 273     2.845026469904    87.56760117   117.15673163
 Q    513 512 278     1.554866846727    26.35399546   340.47351800
 Q    355 353 268     4.129213761287    88.14521104   114.32756977
 Q    515 355 353     2.904589598316   158.05873520   312.94459452
 Q    516 515 355     1.575288218729    24.76001372   151.26231652
 Q     71  43  41     4.341643222327    93.33598030     3.18747983
 Q    518  71  43     3.053472326086   134.89452740    67.72527658
 Q    518  71  43     1.626152984727   151.83795106    92.65078391
 Q    253 251 242     3.445422152899   101.33277376     3.25908721
 Q    521 253 251     2.952511885283   130.97146918    74.29421966
 Q    522 521 253     1.612480178315    24.85418824   188.72825745
 Q     85  83  15     4.219255318145   156.86977768   225.01317440
 Q    524  85  83     3.107091364256    68.92963646   238.68188806
 Q    525 524  85     1.656504222562    20.43273535   293.47330329
 Q    348 347 344     5.423250621494   111.09971992   111.07715384
 Q    527 348 347     2.794495417518    62.67969614     4.41520162
 Q    527 348 347     1.510599366584    34.90897421     9.89481041
 Q     89  28  26     3.417166222138    89.28619159   167.93405645
 Q    530  89  28     2.823860448945   140.65172951   323.50476892
 Q    531 530  89     1.549690652735    26.47740534   206.24984803
 Q    439 437  50     3.876150305475    83.05616573    88.86839864
 Q    533 439 437     2.945367187190   114.95829119   324.53590902
 Q    533 439 437     1.625823548322   140.67884544   316.58931145
 Q    470 468 467     5.435188769307   152.75433677   113.04938899
 Q    536 470 468     2.916123583464   107.19919367    17.42731330
 Q    536 470 468     1.585231321557   131.47697628    19.83026642
 Q    272 105 104     4.930338579688    84.33567382     2.46739877
 Q    539 272 105     2.789955210754    61.69570144   358.96785520
 Q    539 272 105     1.531494499126    33.48024918     0.90604721
 Q     95  53   9     3.937075581778    92.90303947    56.72422633
 Q    542  95  53     3.076657541497    91.95303218   284.56395997
 Q    542  95  53     1.623405638645   106.29547703   268.48956017
 Q    279 278 273     5.051899281478   110.34107646   264.66998807
 Q    545 279 278     2.894675558742    96.67506678   271.57975365
 Q    545 279 278     1.529160969660    83.36373129   291.91608911
 Q    322 320 140     3.800417323298   138.68810665   266.64334675
 Q    548 322 320     2.907170309263   117.78228675   191.94316960
 Q    549 548 322     1.591302011906    24.83088097   181.77890713
 Q    217 215  87     4.124281288538   112.70105178   156.76834134
 Q    551 217 215     2.798071228856   136.14889840    73.79054535
 Q    552 551 217     1.546922933926    25.84930968   193.71563502
 Q    319 317 157     3.437172366989   121.13472165   225.34361335
 Q    554 319 317     2.876421418529   143.76395584   295.45457887
 Q    555 554 319     1.604710214160    26.48590661   180.59036639
 Q    481 480 479     3.898198597297   102.85907109   141.08822190
 Q    557 481 480     2.933035160153   135.23689885   295.09591241
 Q    558 557 481     1.573927474260    22.80118120   159.57087619
 Q    132 131  78     4.348875327201   152.84408494   174.00890366
 Q    560 132 131     2.906064570912    66.14973251    87.18018069
 Q    561 560 132     1.585231321557    23.90175363   315.85566828
 Q    497 456 455     5.241393133262   118.90673274   220.12926258
 Q    563 497 456     2.967892954050    71.58332130   102.12891308
 Q    564 563 497     1.617124236995    24.35286364    88.39961685
 Q    333 332  35     5.621546173690   148.58633539   358.61526024
 Q    566 333 332     2.566203559850    56.22504465   231.02397177
 Q    567 566 333     1.494796067585    31.04639221   338.07155471
 Q    532 531 530     3.645751419595    88.59471771   102.18050827
 Q    569 532 531     2.954144259826   127.78356270    97.15524905
 Q    569 532 531     1.605043984098   150.98826401    91.19422839
 Q    454 452 302     4.607871563465   127.25510457    90.40191518
 Q    572 454 452     2.895723985576   151.40819730   325.36320249
 Q    572 454 452     1.569838163866   172.06025228    29.58808319
 Q    354 353 268     5.023295871826   132.46580237    51.35388876
 Q    575 354 353     2.797943599999    96.68403107    55.70189402
 Q    575 354 353     1.518498133319    98.01688909    81.30872442
 Q     65  34  32     3.708247491891   133.49024184   117.74559368
 Q    578  65  34     2.675814837906   143.39606544   166.97009725
 Q    578  65  34     1.506456676877   163.89035545   218.09658534
 Q    472 471 470     4.072129625036   106.18109247   119.08400718
 Q    581 472 471     2.741405843805   149.49264424    90.72136167
 Q    582 581 472     1.533358765792    27.84741684   143.56864037
 Q    283 281 232     3.733106028622   102.20095910     0.84782207
 Q    584 283 281     2.937415006037   139.76846587   211.09544911
 Q    585 584 283     1.597349630903    23.15196777   191.20853095
 Q    427 425 216     4.057062010662   106.24374436   295.07038284
 Q    587 427 425     2.783163090888   167.77234624   114.42657607
 Q    588 587 427     1.546576620814    26.08222163   200.63074515
 Q    131  78  77     5.358598272181   100.67776636   148.22128898
 Q    590 131  78     2.834400221969    67.23326772    37.29691635
 Q    591 590 131     1.550036270102    24.86918045   356.25134805
 Q    480 479 233     4.110795060545   138.40120668   258.74420137
 Q    593 480 479     2.952088529725    68.76557729   169.90238526
 Q    593 480 479     1.587707367728    53.43920420   193.24515567
 Q     56  29  23     3.636630529358   102.94017890   118.54245584
 Q    596  56  29     2.898990176666   146.65816288   291.47177800
 Q    596  56  29     1.565738173269   171.14944399   271.59868214
 Q    177 176  42     5.201451874392   123.57374977   255.33500109
 Q    599 177 176     2.889922038905    74.50698501    73.73206427
 Q    600 599 177     1.567903393219    24.41246451   275.25413470
 Q    104  58  56     3.979971407553   118.42110393    15.56979340
 Q    602 104  58     3.049024951231    94.18521139   157.62129855
 Q    603 602 104     1.613365791551    21.93427803    18.84442219
 Q    427 425 216     3.449513766328   105.04740368   212.64880218
 Q    605 427 425     2.794559311414   123.67784440   322.10988025
 Q    606 605 427     1.569041782531    27.61380138   225.06380375
 Q    310 309 308     3.539694643906    93.58183747   133.13379729
 Q    608 310 309     2.995320242869   133.26818960   153.75605977
 Q    609 608 310     1.625384195916    24.43700125   179.05715924
 Q    462 461 449     3.600263063554   124.67839044    33.82431165
 Q    611 462 461     2.734950174742   101.59078167   158.52457242
 Q    611 462 461     1.512253264876    74.64956191   156.49672439
 Q    102 101  69     4.615305492676   135.49982105   193.97037189
 Q    614 102 101     2.820823766878    61.84224387   222.28160522
 Q    615 614 102     1.551187771836    25.46066806   317.44019627
 Q     87  86  33     3.503391203967    83.70529309   165.07593935
 Q    617  87  86     2.828851223999   111.17573157   160.29577024
 Q    617  87  86     1.552568446584   123.06438758   185.98525844
 Q    334 333 332     4.225218036295    82.08737407   110.89810520
 Q    620 334 333     2.860985454072   164.87482407     7.18748866
 Q    620 334 333     1.551072660131   170.30675757   169.38306340
 Q    223 221  64     4.589584206703   114.53878356   290.97507669
 Q    623 223 221     2.894305435068    97.92695512   241.43485562
 Q    624 623 223     1.584893379185    24.55147763   219.51288733
 Q    289 287 187     3.664412380066    90.80226523   277.05833665
 Q    626 289 287     3.003535259062   157.59537286   326.44776832
 Q    626 289 287     1.616572072456   174.79918687    62.12943218

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
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
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    basis set group =>   4

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

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

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

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

 # Basis set for element : Q 
 NewGTO Q 
  end;

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

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

Atom   0C    basis set group =>   1
Atom   1H    basis set group =>   2
Atom   2H    basis set group =>   2
Atom   3C    basis set group =>   1
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6C    basis set group =>   1
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9C    basis set group =>   1
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12O    basis set group =>   3
Atom  13H    basis set group =>   2
Atom  14O    basis set group =>   3
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   3
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19O    basis set group =>   3
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22O    basis set group =>   3
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25O    basis set group =>   3
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28O    basis set group =>   3
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31O    basis set group =>   3
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34O    basis set group =>   3
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37O    basis set group =>   3
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40O    basis set group =>   3
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43O    basis set group =>   3
Atom  44H    basis set group =>   2
Atom  45H    basis set group =>   2
Atom  46O    basis set group =>   3
Atom  47H    basis set group =>   2
Atom  48H    basis set group =>   2
Atom  49O    basis set group =>   3
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52O    basis set group =>   3
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55O    basis set group =>   3
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58O    basis set group =>   3
Atom  59H    basis set group =>   2
Atom  60H    basis set group =>   2
Atom  61O    basis set group =>   3
Atom  62H    basis set group =>   2
Atom  63H    basis set group =>   2
Atom  64O    basis set group =>   3
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67O    basis set group =>   3
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70O    basis set group =>   3
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73O    basis set group =>   3
Atom  74H    basis set group =>   2
Atom  75H    basis set group =>   2
Atom  76O    basis set group =>   3
Atom  77H    basis set group =>   2
Atom  78H    basis set group =>   2
Atom  79O    basis set group =>   3
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82O    basis set group =>   3
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85O    basis set group =>   3
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88O    basis set group =>   3
Atom  89H    basis set group =>   2
Atom  90H    basis set group =>   2
Atom  91Q    basis set group =>   4
Atom  92Q    basis set group =>   4
Atom  93Q    basis set group =>   4
Atom  94Q    basis set group =>   4
Atom  95Q    basis set group =>   4
Atom  96Q    basis set group =>   4
Atom  97Q    basis set group =>   4
Atom  98Q    basis set group =>   4
Atom  99Q    basis set group =>   4
Atom 100Q    basis set group =>   4
Atom 101Q    basis set group =>   4
Atom 102Q    basis set group =>   4
Atom 103Q    basis set group =>   4
Atom 104Q    basis set group =>   4
Atom 105Q    basis set group =>   4
Atom 106Q    basis set group =>   4
Atom 107Q    basis set group =>   4
Atom 108Q    basis set group =>   4
Atom 109Q    basis set group =>   4
Atom 110Q    basis set group =>   4
Atom 111Q    basis set group =>   4
Atom 112Q    basis set group =>   4
Atom 113Q    basis set group =>   4
Atom 114Q    basis set group =>   4
Atom 115Q    basis set group =>   4
Atom 116Q    basis set group =>   4
Atom 117Q    basis set group =>   4
Atom 118Q    basis set group =>   4
Atom 119Q    basis set group =>   4
Atom 120Q    basis set group =>   4
Atom 121Q    basis set group =>   4
Atom 122Q    basis set group =>   4
Atom 123Q    basis set group =>   4
Atom 124Q    basis set group =>   4
Atom 125Q    basis set group =>   4
Atom 126Q    basis set group =>   4
Atom 127Q    basis set group =>   4
Atom 128Q    basis set group =>   4
Atom 129Q    basis set group =>   4
Atom 130Q    basis set group =>   4
Atom 131Q    basis set group =>   4
Atom 132Q    basis set group =>   4
Atom 133Q    basis set group =>   4
Atom 134Q    basis set group =>   4
Atom 135Q    basis set group =>   4
Atom 136Q    basis set group =>   4
Atom 137Q    basis set group =>   4
Atom 138Q    basis set group =>   4
Atom 139Q    basis set group =>   4
Atom 140Q    basis set group =>   4
Atom 141Q    basis set group =>   4
Atom 142Q    basis set group =>   4
Atom 143Q    basis set group =>   4
Atom 144Q    basis set group =>   4
Atom 145Q    basis set group =>   4
Atom 146Q    basis set group =>   4
Atom 147Q    basis set group =>   4
Atom 148Q    basis set group =>   4
Atom 149Q    basis set group =>   4
Atom 150Q    basis set group =>   4
Atom 151Q    basis set group =>   4
Atom 152Q    basis set group =>   4
Atom 153Q    basis set group =>   4
Atom 154Q    basis set group =>   4
Atom 155Q    basis set group =>   4
Atom 156Q    basis set group =>   4
Atom 157Q    basis set group =>   4
Atom 158Q    basis set group =>   4
Atom 159Q    basis set group =>   4
Atom 160Q    basis set group =>   4
Atom 161Q    basis set group =>   4
Atom 162Q    basis set group =>   4
Atom 163Q    basis set group =>   4
Atom 164Q    basis set group =>   4
Atom 165Q    basis set group =>   4
Atom 166Q    basis set group =>   4
Atom 167Q    basis set group =>   4
Atom 168Q    basis set group =>   4
Atom 169Q    basis set group =>   4
Atom 170Q    basis set group =>   4
Atom 171Q    basis set group =>   4
Atom 172Q    basis set group =>   4
Atom 173Q    basis set group =>   4
Atom 174Q    basis set group =>   4
Atom 175Q    basis set group =>   4
Atom 176Q    basis set group =>   4
Atom 177Q    basis set group =>   4
Atom 178Q    basis set group =>   4
Atom 179Q    basis set group =>   4
Atom 180Q    basis set group =>   4
Atom 181Q    basis set group =>   4
Atom 182Q    basis set group =>   4
Atom 183Q    basis set group =>   4
Atom 184Q    basis set group =>   4
Atom 185Q    basis set group =>   4
Atom 186Q    basis set group =>   4
Atom 187Q    basis set group =>   4
Atom 188Q    basis set group =>   4
Atom 189Q    basis set group =>   4
Atom 190Q    basis set group =>   4
Atom 191Q    basis set group =>   4
Atom 192Q    basis set group =>   4
Atom 193Q    basis set group =>   4
Atom 194Q    basis set group =>   4
Atom 195Q    basis set group =>   4
Atom 196Q    basis set group =>   4
Atom 197Q    basis set group =>   4
Atom 198Q    basis set group =>   4
Atom 199Q    basis set group =>   4
Atom 200Q    basis set group =>   4
Atom 201Q    basis set group =>   4
Atom 202Q    basis set group =>   4
Atom 203Q    basis set group =>   4
Atom 204Q    basis set group =>   4
Atom 205Q    basis set group =>   4
Atom 206Q    basis set group =>   4
Atom 207Q    basis set group =>   4
Atom 208Q    basis set group =>   4
Atom 209Q    basis set group =>   4
Atom 210Q    basis set group =>   4
Atom 211Q    basis set group =>   4
Atom 212Q    basis set group =>   4
Atom 213Q    basis set group =>   4
Atom 214Q    basis set group =>   4
Atom 215Q    basis set group =>   4
Atom 216Q    basis set group =>   4
Atom 217Q    basis set group =>   4
Atom 218Q    basis set group =>   4
Atom 219Q    basis set group =>   4
Atom 220Q    basis set group =>   4
Atom 221Q    basis set group =>   4
Atom 222Q    basis set group =>   4
Atom 223Q    basis set group =>   4
Atom 224Q    basis set group =>   4
Atom 225Q    basis set group =>   4
Atom 226Q    basis set group =>   4
Atom 227Q    basis set group =>   4
Atom 228Q    basis set group =>   4
Atom 229Q    basis set group =>   4
Atom 230Q    basis set group =>   4
Atom 231Q    basis set group =>   4
Atom 232Q    basis set group =>   4
Atom 233Q    basis set group =>   4
Atom 234Q    basis set group =>   4
Atom 235Q    basis set group =>   4
Atom 236Q    basis set group =>   4
Atom 237Q    basis set group =>   4
Atom 238Q    basis set group =>   4
Atom 239Q    basis set group =>   4
Atom 240Q    basis set group =>   4
Atom 241Q    basis set group =>   4
Atom 242Q    basis set group =>   4
Atom 243Q    basis set group =>   4
Atom 244Q    basis set group =>   4
Atom 245Q    basis set group =>   4
Atom 246Q    basis set group =>   4
Atom 247Q    basis set group =>   4
Atom 248Q    basis set group =>   4
Atom 249Q    basis set group =>   4
Atom 250Q    basis set group =>   4
Atom 251Q    basis set group =>   4
Atom 252Q    basis set group =>   4
Atom 253Q    basis set group =>   4
Atom 254Q    basis set group =>   4
Atom 255Q    basis set group =>   4
Atom 256Q    basis set group =>   4
Atom 257Q    basis set group =>   4
Atom 258Q    basis set group =>   4
Atom 259Q    basis set group =>   4
Atom 260Q    basis set group =>   4
Atom 261Q    basis set group =>   4
Atom 262Q    basis set group =>   4
Atom 263Q    basis set group =>   4
Atom 264Q    basis set group =>   4
Atom 265Q    basis set group =>   4
Atom 266Q    basis set group =>   4
Atom 267Q    basis set group =>   4
Atom 268Q    basis set group =>   4
Atom 269Q    basis set group =>   4
Atom 270Q    basis set group =>   4
Atom 271Q    basis set group =>   4
Atom 272Q    basis set group =>   4
Atom 273Q    basis set group =>   4
Atom 274Q    basis set group =>   4
Atom 275Q    basis set group =>   4
Atom 276Q    basis set group =>   4
Atom 277Q    basis set group =>   4
Atom 278Q    basis set group =>   4
Atom 279Q    basis set group =>   4
Atom 280Q    basis set group =>   4
Atom 281Q    basis set group =>   4
Atom 282Q    basis set group =>   4
Atom 283Q    basis set group =>   4
Atom 284Q    basis set group =>   4
Atom 285Q    basis set group =>   4
Atom 286Q    basis set group =>   4
Atom 287Q    basis set group =>   4
Atom 288Q    basis set group =>   4
Atom 289Q    basis set group =>   4
Atom 290Q    basis set group =>   4
Atom 291Q    basis set group =>   4
Atom 292Q    basis set group =>   4
Atom 293Q    basis set group =>   4
Atom 294Q    basis set group =>   4
Atom 295Q    basis set group =>   4
Atom 296Q    basis set group =>   4
Atom 297Q    basis set group =>   4
Atom 298Q    basis set group =>   4
Atom 299Q    basis set group =>   4
Atom 300Q    basis set group =>   4
Atom 301Q    basis set group =>   4
Atom 302Q    basis set group =>   4
Atom 303Q    basis set group =>   4
Atom 304Q    basis set group =>   4
Atom 305Q    basis set group =>   4
Atom 306Q    basis set group =>   4
Atom 307Q    basis set group =>   4
Atom 308Q    basis set group =>   4
Atom 309Q    basis set group =>   4
Atom 310Q    basis set group =>   4
Atom 311Q    basis set group =>   4
Atom 312Q    basis set group =>   4
Atom 313Q    basis set group =>   4
Atom 314Q    basis set group =>   4
Atom 315Q    basis set group =>   4
Atom 316Q    basis set group =>   4
Atom 317Q    basis set group =>   4
Atom 318Q    basis set group =>   4
Atom 319Q    basis set group =>   4
Atom 320Q    basis set group =>   4
Atom 321Q    basis set group =>   4
Atom 322Q    basis set group =>   4
Atom 323Q    basis set group =>   4
Atom 324Q    basis set group =>   4
Atom 325Q    basis set group =>   4
Atom 326Q    basis set group =>   4
Atom 327Q    basis set group =>   4
Atom 328Q    basis set group =>   4
Atom 329Q    basis set group =>   4
Atom 330Q    basis set group =>   4
Atom 331Q    basis set group =>   4
Atom 332Q    basis set group =>   4
Atom 333Q    basis set group =>   4
Atom 334Q    basis set group =>   4
Atom 335Q    basis set group =>   4
Atom 336Q    basis set group =>   4
Atom 337Q    basis set group =>   4
Atom 338Q    basis set group =>   4
Atom 339Q    basis set group =>   4
Atom 340Q    basis set group =>   4
Atom 341Q    basis set group =>   4
Atom 342Q    basis set group =>   4
Atom 343Q    basis set group =>   4
Atom 344Q    basis set group =>   4
Atom 345Q    basis set group =>   4
Atom 346Q    basis set group =>   4
Atom 347Q    basis set group =>   4
Atom 348Q    basis set group =>   4
Atom 349Q    basis set group =>   4
Atom 350Q    basis set group =>   4
Atom 351Q    basis set group =>   4
Atom 352Q    basis set group =>   4
Atom 353Q    basis set group =>   4
Atom 354Q    basis set group =>   4
Atom 355Q    basis set group =>   4
Atom 356Q    basis set group =>   4
Atom 357Q    basis set group =>   4
Atom 358Q    basis set group =>   4
Atom 359Q    basis set group =>   4
Atom 360Q    basis set group =>   4
Atom 361Q    basis set group =>   4
Atom 362Q    basis set group =>   4
Atom 363Q    basis set group =>   4
Atom 364Q    basis set group =>   4
Atom 365Q    basis set group =>   4
Atom 366Q    basis set group =>   4
Atom 367Q    basis set group =>   4
Atom 368Q    basis set group =>   4
Atom 369Q    basis set group =>   4
Atom 370Q    basis set group =>   4
Atom 371Q    basis set group =>   4
Atom 372Q    basis set group =>   4
Atom 373Q    basis set group =>   4
Atom 374Q    basis set group =>   4
Atom 375Q    basis set group =>   4
Atom 376Q    basis set group =>   4
Atom 377Q    basis set group =>   4
Atom 378Q    basis set group =>   4
Atom 379Q    basis set group =>   4
Atom 380Q    basis set group =>   4
Atom 381Q    basis set group =>   4
Atom 382Q    basis set group =>   4
Atom 383Q    basis set group =>   4
Atom 384Q    basis set group =>   4
Atom 385Q    basis set group =>   4
Atom 386Q    basis set group =>   4
Atom 387Q    basis set group =>   4
Atom 388Q    basis set group =>   4
Atom 389Q    basis set group =>   4
Atom 390Q    basis set group =>   4
Atom 391Q    basis set group =>   4
Atom 392Q    basis set group =>   4
Atom 393Q    basis set group =>   4
Atom 394Q    basis set group =>   4
Atom 395Q    basis set group =>   4
Atom 396Q    basis set group =>   4
Atom 397Q    basis set group =>   4
Atom 398Q    basis set group =>   4
Atom 399Q    basis set group =>   4
Atom 400Q    basis set group =>   4
Atom 401Q    basis set group =>   4
Atom 402Q    basis set group =>   4
Atom 403Q    basis set group =>   4
Atom 404Q    basis set group =>   4
Atom 405Q    basis set group =>   4
Atom 406Q    basis set group =>   4
Atom 407Q    basis set group =>   4
Atom 408Q    basis set group =>   4
Atom 409Q    basis set group =>   4
Atom 410Q    basis set group =>   4
Atom 411Q    basis set group =>   4
Atom 412Q    basis set group =>   4
Atom 413Q    basis set group =>   4
Atom 414Q    basis set group =>   4
Atom 415Q    basis set group =>   4
Atom 416Q    basis set group =>   4
Atom 417Q    basis set group =>   4
Atom 418Q    basis set group =>   4
Atom 419Q    basis set group =>   4
Atom 420Q    basis set group =>   4
Atom 421Q    basis set group =>   4
Atom 422Q    basis set group =>   4
Atom 423Q    basis set group =>   4
Atom 424Q    basis set group =>   4
Atom 425Q    basis set group =>   4
Atom 426Q    basis set group =>   4
Atom 427Q    basis set group =>   4
Atom 428Q    basis set group =>   4
Atom 429Q    basis set group =>   4
Atom 430Q    basis set group =>   4
Atom 431Q    basis set group =>   4
Atom 432Q    basis set group =>   4
Atom 433Q    basis set group =>   4
Atom 434Q    basis set group =>   4
Atom 435Q    basis set group =>   4
Atom 436Q    basis set group =>   4
Atom 437Q    basis set group =>   4
Atom 438Q    basis set group =>   4
Atom 439Q    basis set group =>   4
Atom 440Q    basis set group =>   4
Atom 441Q    basis set group =>   4
Atom 442Q    basis set group =>   4
Atom 443Q    basis set group =>   4
Atom 444Q    basis set group =>   4
Atom 445Q    basis set group =>   4
Atom 446Q    basis set group =>   4
Atom 447Q    basis set group =>   4
Atom 448Q    basis set group =>   4
Atom 449Q    basis set group =>   4
Atom 450Q    basis set group =>   4
Atom 451Q    basis set group =>   4
Atom 452Q    basis set group =>   4
Atom 453Q    basis set group =>   4
Atom 454Q    basis set group =>   4
Atom 455Q    basis set group =>   4
Atom 456Q    basis set group =>   4
Atom 457Q    basis set group =>   4
Atom 458Q    basis set group =>   4
Atom 459Q    basis set group =>   4
Atom 460Q    basis set group =>   4
Atom 461Q    basis set group =>   4
Atom 462Q    basis set group =>   4
Atom 463Q    basis set group =>   4
Atom 464Q    basis set group =>   4
Atom 465Q    basis set group =>   4
Atom 466Q    basis set group =>   4
Atom 467Q    basis set group =>   4
Atom 468Q    basis set group =>   4
Atom 469Q    basis set group =>   4
Atom 470Q    basis set group =>   4
Atom 471Q    basis set group =>   4
Atom 472Q    basis set group =>   4
Atom 473Q    basis set group =>   4
Atom 474Q    basis set group =>   4
Atom 475Q    basis set group =>   4
Atom 476Q    basis set group =>   4
Atom 477Q    basis set group =>   4
Atom 478Q    basis set group =>   4
Atom 479Q    basis set group =>   4
Atom 480Q    basis set group =>   4
Atom 481Q    basis set group =>   4
Atom 482Q    basis set group =>   4
Atom 483Q    basis set group =>   4
Atom 484Q    basis set group =>   4
Atom 485Q    basis set group =>   4
Atom 486Q    basis set group =>   4
Atom 487Q    basis set group =>   4
Atom 488Q    basis set group =>   4
Atom 489Q    basis set group =>   4
Atom 490Q    basis set group =>   4
Atom 491Q    basis set group =>   4
Atom 492Q    basis set group =>   4
Atom 493Q    basis set group =>   4
Atom 494Q    basis set group =>   4
Atom 495Q    basis set group =>   4
Atom 496Q    basis set group =>   4
Atom 497Q    basis set group =>   4
Atom 498Q    basis set group =>   4
Atom 499Q    basis set group =>   4
Atom 500Q    basis set group =>   4
Atom 501Q    basis set group =>   4
Atom 502Q    basis set group =>   4
Atom 503Q    basis set group =>   4
Atom 504Q    basis set group =>   4
Atom 505Q    basis set group =>   4
Atom 506Q    basis set group =>   4
Atom 507Q    basis set group =>   4
Atom 508Q    basis set group =>   4
Atom 509Q    basis set group =>   4
Atom 510Q    basis set group =>   4
Atom 511Q    basis set group =>   4
Atom 512Q    basis set group =>   4
Atom 513Q    basis set group =>   4
Atom 514Q    basis set group =>   4
Atom 515Q    basis set group =>   4
Atom 516Q    basis set group =>   4
Atom 517Q    basis set group =>   4
Atom 518Q    basis set group =>   4
Atom 519Q    basis set group =>   4
Atom 520Q    basis set group =>   4
Atom 521Q    basis set group =>   4
Atom 522Q    basis set group =>   4
Atom 523Q    basis set group =>   4
Atom 524Q    basis set group =>   4
Atom 525Q    basis set group =>   4
Atom 526Q    basis set group =>   4
Atom 527Q    basis set group =>   4
Atom 528Q    basis set group =>   4
Atom 529Q    basis set group =>   4
Atom 530Q    basis set group =>   4
Atom 531Q    basis set group =>   4
Atom 532Q    basis set group =>   4
Atom 533Q    basis set group =>   4
Atom 534Q    basis set group =>   4
Atom 535Q    basis set group =>   4
Atom 536Q    basis set group =>   4
Atom 537Q    basis set group =>   4
Atom 538Q    basis set group =>   4
Atom 539Q    basis set group =>   4
Atom 540Q    basis set group =>   4
Atom 541Q    basis set group =>   4
Atom 542Q    basis set group =>   4
Atom 543Q    basis set group =>   4
Atom 544Q    basis set group =>   4
Atom 545Q    basis set group =>   4
Atom 546Q    basis set group =>   4
Atom 547Q    basis set group =>   4
Atom 548Q    basis set group =>   4
Atom 549Q    basis set group =>   4
Atom 550Q    basis set group =>   4
Atom 551Q    basis set group =>   4
Atom 552Q    basis set group =>   4
Atom 553Q    basis set group =>   4
Atom 554Q    basis set group =>   4
Atom 555Q    basis set group =>   4
Atom 556Q    basis set group =>   4
Atom 557Q    basis set group =>   4
Atom 558Q    basis set group =>   4
Atom 559Q    basis set group =>   4
Atom 560Q    basis set group =>   4
Atom 561Q    basis set group =>   4
Atom 562Q    basis set group =>   4
Atom 563Q    basis set group =>   4
Atom 564Q    basis set group =>   4
Atom 565Q    basis set group =>   4
Atom 566Q    basis set group =>   4
Atom 567Q    basis set group =>   4
Atom 568Q    basis set group =>   4
Atom 569Q    basis set group =>   4
Atom 570Q    basis set group =>   4
Atom 571Q    basis set group =>   4
Atom 572Q    basis set group =>   4
Atom 573Q    basis set group =>   4
Atom 574Q    basis set group =>   4
Atom 575Q    basis set group =>   4
Atom 576Q    basis set group =>   4
Atom 577Q    basis set group =>   4
Atom 578Q    basis set group =>   4
Atom 579Q    basis set group =>   4
Atom 580Q    basis set group =>   4
Atom 581Q    basis set group =>   4
Atom 582Q    basis set group =>   4
Atom 583Q    basis set group =>   4
Atom 584Q    basis set group =>   4
Atom 585Q    basis set group =>   4
Atom 586Q    basis set group =>   4
Atom 587Q    basis set group =>   4
Atom 588Q    basis set group =>   4
Atom 589Q    basis set group =>   4
Atom 590Q    basis set group =>   4
Atom 591Q    basis set group =>   4
Atom 592Q    basis set group =>   4
Atom 593Q    basis set group =>   4
Atom 594Q    basis set group =>   4
Atom 595Q    basis set group =>   4
Atom 596Q    basis set group =>   4
Atom 597Q    basis set group =>   4
Atom 598Q    basis set group =>   4
Atom 599Q    basis set group =>   4
Atom 600Q    basis set group =>   4
Atom 601Q    basis set group =>   4
Atom 602Q    basis set group =>   4
Atom 603Q    basis set group =>   4
Atom 604Q    basis set group =>   4
Atom 605Q    basis set group =>   4
Atom 606Q    basis set group =>   4
Atom 607Q    basis set group =>   4
Atom 608Q    basis set group =>   4
Atom 609Q    basis set group =>   4
Atom 610Q    basis set group =>   4
Atom 611Q    basis set group =>   4
Atom 612Q    basis set group =>   4
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
Atom 625Q    basis set group =>   4
Atom 626Q    basis set group =>   4
Atom 627Q    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 final049.orca.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...    628
Number of basis functions                   ...   2452
Number of shells                            ...    980
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... PARTIAL GENERAL contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2179
   # of shells in Aux-J                     ...    765
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... NOT available
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.3 sec) Dimension = 980
Calculating pre-screening integrals (ORCA)  ... done (  0.5 sec) Dimension = 794
Organizing shell pair data                  ... done (  2.1 sec)
Shell pair information
Total number of shell pairs                 ...    480690
Shell pairs after pre-screening             ...    202764
Total number of primitive shell pairs       ...    675976
Primitive shell pairs kept                  ...    241535
          la=0 lb=0:  53485 shell pairs
          la=1 lb=0:  58068 shell pairs
          la=1 lb=1:  15710 shell pairs
          la=2 lb=0:  30495 shell pairs
          la=2 lb=1:  17114 shell pairs
          la=2 lb=2:   4563 shell pairs
          la=3 lb=0:  12008 shell pairs
          la=3 lb=1:   6923 shell pairs
          la=3 lb=2:   3638 shell pairs
          la=3 lb=3:    760 shell pairs

Calculating one electron integrals          ... done (  1.0 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   4142.738419339586 Eh

SHARK setup successfully completed in   6.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 282.2 MB


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

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


General Settings:
 Integral files         IntName         .... final049.orca
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  300
 Basis Dimension        Dim             .... 2266
 Nuclear Repulsion      ENuc            ....   4142.7384193396 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                        ... 4.330e-06
Time for diagonalization                   ...    0.832 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.975 sec
Total time needed                          ...    1.841 sec

Time for model grid setup =    1.742 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.8 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.6 sec)
  promolecular density results
     # of electrons  =    299.975998853
     EX              =   -259.568328018
     EC              =    -10.216914247
     EX+EC           =   -269.785242265
Transforming the Hamiltonian                       ... done (   0.5 sec)
Diagonalizing the Hamiltonian                      ... done (   0.9 sec)
Back transforming the eigenvectors                 ... done (   0.2 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   5.9 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                  ...   388312
Total number of batches                      ...     6227
Average number of points per batch           ...       62
Average number of grid points per atom       ...      618
Time for grid setup =    6.017 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                  ...    49441
Total number of batches                      ...      987
Average number of points per batch           ...       50
Average number of grid points per atom       ...       79
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                  ...   107970
Total number of batches                      ...     1849
Average number of points per batch           ...       58
Average number of grid points per atom       ...      172
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                  ...   230732
Total number of batches                      ...     3761
Average number of points per batch           ...       61
Average number of grid points per atom       ...      367
UseSFitting                                  ... on

Time for X-Grid setup             =   10.495 sec

 re-compute Schwartz prescreening matrix in partically contracted basis (1) ...done (   0.204 sec)
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -2390.9976638125   0.000000000000 1.25113448  0.00129247  0.4002237 0.7000
  1  -2392.3495612008  -1.351897388307 0.90179626  0.00092426  0.1547300 0.7000
                               ***Turning on DIIS***
  2  -2392.7785722928  -0.429011091965 0.51033130  0.00071762  0.0352882 0.0000
  3  -2393.5551856239  -0.776613331085 0.79459589  0.00078638  0.0938710 0.0000
  4  -2393.7007202257  -0.145534601856 0.18136247  0.00018937  0.0172736 0.0000
  5  -2393.7055946587  -0.004874432989 0.04521904  0.00004947  0.0053364 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  -2393.70591719  -0.0003225266  0.000197  0.000197  0.003561  0.000012
               *** Restarting incremental Fock matrix formation ***
  7  -2393.70595207  -0.0000348839  0.000111  0.000243  0.013345  0.000034
  8  -2393.70595308  -0.0000010072  0.000136  0.000086  0.002720  0.000007
  9  -2393.70596018  -0.0000071071  0.000019  0.000043  0.006091  0.000008
 10  -2393.70596019  -0.0000000100  0.000016  0.000014  0.001475  0.000002
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =    -52.765235694 Eh
New exchange energy                            =    -52.764917207 Eh
Exchange energy change after final integration =      0.000318487 Eh
Total energy after final integration           =  -2393.705641852 Eh
Final COS-X integration done in                =    69.793 sec

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

Total Energy       :        -2393.70564185 Eh          -65136.04197 eV

Components:
Nuclear Repulsion  :         4142.73841934 Eh          112729.64345 eV
Electronic Energy  :        -6536.44406119 Eh         -177865.68542 eV
One Electron Energy:       -11661.28496021 Eh         -317319.69599 eV
Two Electron Energy:         5124.84089902 Eh          139454.01057 eV
Max COSX asymmetry :            0.00001362 Eh               0.00037 eV

Virial components:
Potential Energy   :        -4600.99636872 Eh         -125199.47621 eV
Kinetic Energy     :         2207.29072687 Eh           60063.43424 eV
Virial Ratio       :            2.08445417


DFT components:
N(Alpha)           :      150.000278321178 electrons
N(Beta)            :      150.000278321178 electrons
N(Total)           :      300.000556642357 electrons
E(X)               :     -210.155367637333 Eh       
E(C)               :      -12.135512806285 Eh       
E(XC)              :     -222.290880443618 Eh       
DFET-embed. en.    :        0.000000000000 Eh       

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

  Last Energy change         ...   -1.4614e-07  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    6.4393e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7583e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.3498e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    7.5481e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (final049.orca.gbw) ****
             **** DENSITY final049.orca.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (final049.orca.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (final049.orca.gbw) ****
             **** DENSITY final049.orca.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -19.187186      -522.1099 
   1   2.0000     -19.180521      -521.9285 
   2   2.0000     -19.172054      -521.6981 
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 1176   0.0000       2.559427        69.6456 
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 1180   0.0000       2.576240        70.1031 
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 1236   0.0000       3.083682        83.9112 
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 1257   0.0000       3.262005        88.7637 
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 1260   0.0000       3.278075        89.2009 
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 1264   0.0000       3.301010        89.8250 
 1265   0.0000       3.305019        89.9341 
 1266   0.0000       3.309396        90.0532 
 1267   0.0000       3.311013        90.0972 
 1268   0.0000       3.314110        90.1815 
 1269   0.0000       3.318993        90.3144 
 1270   0.0000       3.322748        90.4166 
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 1272   0.0000       3.331563        90.6564 
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 1277   0.0000       3.351470        91.1981 
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 1301   0.0000       3.442185        93.6666 
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 1314   0.0000       3.492776        95.0433 
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 1316   0.0000       3.496036        95.1320 
 1317   0.0000       3.500636        95.2571 
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 1327   0.0000       3.530336        96.0653 
 1328   0.0000       3.536365        96.2294 
 1329   0.0000       3.540517        96.3424 
 1330   0.0000       3.541496        96.3690 
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 1386   0.0000       3.731692       101.5445 
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 1447   0.0000       3.916677       106.5782 
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 1528   0.0000       4.110750       111.8592 
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 1547   0.0000       4.169260       113.4513 
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 1564   0.0000       4.218009       114.7779 
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 1566   0.0000       4.221565       114.8746 
 1567   0.0000       4.225575       114.9837 
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 1576   0.0000       4.256776       115.8328 
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 1586   0.0000       4.289132       116.7132 
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 1589   0.0000       4.299645       116.9993 
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 1596   0.0000       4.323871       117.6585 
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 1598   0.0000       4.336943       118.0142 
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 1605   0.0000       4.372665       118.9863 
 1606   0.0000       4.378706       119.1507 
 1607   0.0000       4.385006       119.3221 
 1608   0.0000       4.388278       119.4111 
 1609   0.0000       4.392050       119.5138 
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 1724   0.0000       4.886861       132.9783 
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 1752   0.0000       4.997478       135.9883 
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 1764   0.0000       5.059565       137.6778 
 1765   0.0000       5.066474       137.8658 
 1766   0.0000       5.072158       138.0204 
 1767   0.0000       5.076221       138.1310 
 1768   0.0000       5.077754       138.1727 
 1769   0.0000       5.080056       138.2353 
 1770   0.0000       5.084306       138.3510 
 1771   0.0000       5.090775       138.5270 
 1772   0.0000       5.093863       138.6110 
 1773   0.0000       5.099467       138.7636 
 1774   0.0000       5.104831       138.9095 
 1775   0.0000       5.111124       139.0807 
 1776   0.0000       5.119450       139.3073 
 1777   0.0000       5.120759       139.3429 
 1778   0.0000       5.124597       139.4474 
 1779   0.0000       5.128911       139.5648 
 1780   0.0000       5.132752       139.6693 
 1781   0.0000       5.133962       139.7022 
 1782   0.0000       5.141403       139.9047 
 1783   0.0000       5.148390       140.0948 
 1784   0.0000       5.150048       140.1399 
 1785   0.0000       5.156637       140.3192 
 1786   0.0000       5.159964       140.4098 
 1787   0.0000       5.160935       140.4362 
 1788   0.0000       5.167957       140.6272 
 1789   0.0000       5.169897       140.6801 
 1790   0.0000       5.177496       140.8868 
 1791   0.0000       5.181305       140.9905 
 1792   0.0000       5.186844       141.1412 
 1793   0.0000       5.195129       141.3667 
 1794   0.0000       5.202757       141.5742 
 1795   0.0000       5.204071       141.6100 
 1796   0.0000       5.209918       141.7691 
 1797   0.0000       5.211218       141.8044 
 1798   0.0000       5.214743       141.9004 
 1799   0.0000       5.226733       142.2266 
 1800   0.0000       5.228251       142.2679 
 1801   0.0000       5.249960       142.8587 
 1802   0.0000       5.253525       142.9557 
 1803   0.0000       5.256700       143.0421 
 1804   0.0000       5.260417       143.1432 
 1805   0.0000       5.268584       143.3655 
 1806   0.0000       5.271862       143.4547 
 1807   0.0000       5.275122       143.5434 
 1808   0.0000       5.284885       143.8090 
 1809   0.0000       5.295850       144.1074 
 1810   0.0000       5.307616       144.4276 
 1811   0.0000       5.313456       144.5865 
 1812   0.0000       5.318135       144.7138 
 1813   0.0000       5.322955       144.8450 
 1814   0.0000       5.329827       145.0320 
 1815   0.0000       5.333754       145.1388 
 1816   0.0000       5.345510       145.4587 
 1817   0.0000       5.347120       145.5025 
 1818   0.0000       5.353572       145.6781 
 1819   0.0000       5.358261       145.8057 
 1820   0.0000       5.368273       146.0781 
 1821   0.0000       5.385896       146.5577 
 1822   0.0000       5.395360       146.8152 
 1823   0.0000       5.399025       146.9149 
 1824   0.0000       5.418492       147.4447 
 1825   0.0000       5.424030       147.5954 
 1826   0.0000       5.434225       147.8728 
 1827   0.0000       5.444058       148.1403 
 1828   0.0000       5.462415       148.6399 
 1829   0.0000       5.468830       148.8144 
 1830   0.0000       5.471714       148.8929 
 1831   0.0000       5.484124       149.2306 
 1832   0.0000       5.498635       149.6255 
 1833   0.0000       5.506066       149.8277 
 1834   0.0000       5.527016       150.3977 
 1835   0.0000       5.528463       150.4371 
 1836   0.0000       5.538857       150.7200 
 1837   0.0000       5.549658       151.0139 
 1838   0.0000       5.566054       151.4600 
 1839   0.0000       5.572196       151.6272 
 1840   0.0000       5.578558       151.8003 
 1841   0.0000       5.594996       152.2476 
 1842   0.0000       5.607279       152.5818 
 1843   0.0000       5.616267       152.8264 
 1844   0.0000       5.627436       153.1303 
 1845   0.0000       5.662523       154.0851 
 1846   0.0000       5.675764       154.4454 
 1847   0.0000       5.690048       154.8341 
 1848   0.0000       5.696653       155.0138 
 1849   0.0000       5.701006       155.1323 
 1850   0.0000       5.702328       155.1682 
 1851   0.0000       5.725264       155.7923 
 1852   0.0000       5.729087       155.8964 
 1853   0.0000       5.731006       155.9486 
 1854   0.0000       5.735703       156.0764 
 1855   0.0000       5.752211       156.5256 
 1856   0.0000       5.762370       156.8021 
 1857   0.0000       5.770439       157.0216 
 1858   0.0000       5.776620       157.1898 
 1859   0.0000       5.792632       157.6255 
 1860   0.0000       5.793013       157.6359 
 1861   0.0000       5.802873       157.9042 
 1862   0.0000       5.818873       158.3396 
 1863   0.0000       5.826023       158.5342 
 1864   0.0000       5.847969       159.1313 
 1865   0.0000       5.857480       159.3901 
 1866   0.0000       5.867910       159.6740 
 1867   0.0000       5.879284       159.9834 
 1868   0.0000       5.891028       160.3030 
 1869   0.0000       5.891847       160.3253 
 1870   0.0000       5.906950       160.7363 
 1871   0.0000       5.913995       160.9280 
 1872   0.0000       5.923345       161.1824 
 1873   0.0000       5.927793       161.3034 
 1874   0.0000       5.942516       161.7041 
 1875   0.0000       5.945244       161.7783 
 1876   0.0000       5.947763       161.8468 
 1877   0.0000       5.963918       162.2865 
 1878   0.0000       5.972507       162.5202 
 1879   0.0000       5.989122       162.9723 
 1880   0.0000       5.990835       163.0189 
 1881   0.0000       5.991521       163.0376 
 1882   0.0000       5.994117       163.1082 
 1883   0.0000       5.999040       163.2422 
 1884   0.0000       6.002474       163.3356 
 1885   0.0000       6.004809       163.3992 
 1886   0.0000       6.009809       163.5352 
 1887   0.0000       6.012810       163.6169 
 1888   0.0000       6.013975       163.6486 
 1889   0.0000       6.022333       163.8760 
 1890   0.0000       6.023828       163.9167 
 1891   0.0000       6.031090       164.1143 
 1892   0.0000       6.034598       164.2098 
 1893   0.0000       6.042694       164.4301 
 1894   0.0000       6.047629       164.5644 
 1895   0.0000       6.054132       164.7413 
 1896   0.0000       6.059288       164.8816 
 1897   0.0000       6.063541       164.9973 
 1898   0.0000       6.069219       165.1519 
 1899   0.0000       6.075747       165.3295 
 1900   0.0000       6.078042       165.3919 
 1901   0.0000       6.080007       165.4454 
 1902   0.0000       6.085089       165.5837 
 1903   0.0000       6.087008       165.6359 
 1904   0.0000       6.090588       165.7333 
 1905   0.0000       6.103800       166.0929 
 1906   0.0000       6.107375       166.1901 
 1907   0.0000       6.113677       166.3616 
 1908   0.0000       6.119806       166.5284 
 1909   0.0000       6.123613       166.6320 
 1910   0.0000       6.127642       166.7416 
 1911   0.0000       6.129967       166.8049 
 1912   0.0000       6.133079       166.8896 
 1913   0.0000       6.139023       167.0513 
 1914   0.0000       6.144505       167.2005 
 1915   0.0000       6.154371       167.4690 
 1916   0.0000       6.161962       167.6755 
 1917   0.0000       6.170963       167.9204 
 1918   0.0000       6.182607       168.2373 
 1919   0.0000       6.186060       168.3312 
 1920   0.0000       6.202366       168.7750 
 1921   0.0000       6.207140       168.9049 
 1922   0.0000       6.218416       169.2117 
 1923   0.0000       6.227907       169.4700 
 1924   0.0000       6.237439       169.7294 
 1925   0.0000       6.244597       169.9241 
 1926   0.0000       6.254388       170.1905 
 1927   0.0000       6.256150       170.2385 
 1928   0.0000       6.257874       170.2854 
 1929   0.0000       6.269556       170.6033 
 1930   0.0000       6.275656       170.7693 
 1931   0.0000       6.277570       170.8214 
 1932   0.0000       6.279595       170.8765 
 1933   0.0000       6.287184       171.0830 
 1934   0.0000       6.292638       171.2314 
 1935   0.0000       6.303543       171.5281 
 1936   0.0000       6.319317       171.9574 
 1937   0.0000       6.324709       172.1041 
 1938   0.0000       6.331024       172.2759 
 1939   0.0000       6.332390       172.3131 
 1940   0.0000       6.333938       172.3552 
 1941   0.0000       6.337016       172.4390 
 1942   0.0000       6.342143       172.5785 
 1943   0.0000       6.353438       172.8858 
 1944   0.0000       6.361731       173.1115 
 1945   0.0000       6.363695       173.1650 
 1946   0.0000       6.376119       173.5030 
 1947   0.0000       6.381867       173.6594 
 1948   0.0000       6.384828       173.7400 
 1949   0.0000       6.386258       173.7789 
 1950   0.0000       6.393674       173.9807 
 1951   0.0000       6.401706       174.1993 
 1952   0.0000       6.417630       174.6326 
 1953   0.0000       6.427267       174.8948 
 1954   0.0000       6.431529       175.0108 
 1955   0.0000       6.465165       175.9261 
 1956   0.0000       6.472060       176.1137 
 1957   0.0000       6.474778       176.1877 
 1958   0.0000       6.476971       176.2473 
 1959   0.0000       6.480689       176.3485 
 1960   0.0000       6.496365       176.7751 
 1961   0.0000       6.499765       176.8676 
 1962   0.0000       6.503629       176.9727 
 1963   0.0000       6.506365       177.0472 
 1964   0.0000       6.511734       177.1933 
 1965   0.0000       6.522445       177.4848 
 1966   0.0000       6.522903       177.4972 
 1967   0.0000       6.526618       177.5983 
 1968   0.0000       6.535858       177.8497 
 1969   0.0000       6.537676       177.8992 
 1970   0.0000       6.551164       178.2662 
 1971   0.0000       6.554450       178.3557 
 1972   0.0000       6.556344       178.4072 
 1973   0.0000       6.559468       178.4922 
 1974   0.0000       6.559874       178.5033 
 1975   0.0000       6.567876       178.7210 
 1976   0.0000       6.573266       178.8676 
 1977   0.0000       6.576761       178.9628 
 1978   0.0000       6.578242       179.0031 
 1979   0.0000       6.581484       179.0913 
 1980   0.0000       6.585375       179.1972 
 1981   0.0000       6.586723       179.2339 
 1982   0.0000       6.589021       179.2964 
 1983   0.0000       6.594072       179.4338 
 1984   0.0000       6.595642       179.4765 
 1985   0.0000       6.598231       179.5470 
 1986   0.0000       6.599257       179.5749 
 1987   0.0000       6.600543       179.6099 
 1988   0.0000       6.603547       179.6916 
 1989   0.0000       6.607737       179.8057 
 1990   0.0000       6.609859       179.8634 
 1991   0.0000       6.612840       179.9445 
 1992   0.0000       6.613594       179.9650 
 1993   0.0000       6.617624       180.0747 
 1994   0.0000       6.618389       180.0955 
 1995   0.0000       6.620814       180.1615 
 1996   0.0000       6.625345       180.2848 
 1997   0.0000       6.627760       180.3505 
 1998   0.0000       6.629044       180.3855 
 1999   0.0000       6.631869       180.4623 
 2000   0.0000       6.633839       180.5159 
 2001   0.0000       6.637266       180.6092 
 2002   0.0000       6.639476       180.6693 
 2003   0.0000       6.640356       180.6933 
 2004   0.0000       6.643665       180.7833 
 2005   0.0000       6.644518       180.8065 
 2006   0.0000       6.646383       180.8573 
 2007   0.0000       6.651000       180.9829 
 2008   0.0000       6.653304       181.0456 
 2009   0.0000       6.654059       181.0662 
 2010   0.0000       6.658105       181.1762 
 2011   0.0000       6.658658       181.1913 
 2012   0.0000       6.660895       181.2522 
 2013   0.0000       6.662340       181.2915 
 2014   0.0000       6.666478       181.4041 
 2015   0.0000       6.667463       181.4309 
 2016   0.0000       6.670006       181.5001 
 2017   0.0000       6.673649       181.5992 
 2018   0.0000       6.673804       181.6035 
 2019   0.0000       6.675764       181.6568 
 2020   0.0000       6.678047       181.7189 
 2021   0.0000       6.678585       181.7335 
 2022   0.0000       6.681120       181.8025 
 2023   0.0000       6.682948       181.8523 
 2024   0.0000       6.684952       181.9068 
 2025   0.0000       6.687744       181.9828 
 2026   0.0000       6.689750       182.0374 
 2027   0.0000       6.693015       182.1262 
 2028   0.0000       6.695079       182.1824 
 2029   0.0000       6.698572       182.2774 
 2030   0.0000       6.700485       182.3295 
 2031   0.0000       6.703289       182.4058 
 2032   0.0000       6.705177       182.4571 
 2033   0.0000       6.705664       182.4704 
 2034   0.0000       6.710303       182.5966 
 2035   0.0000       6.713407       182.6811 
 2036   0.0000       6.715877       182.7483 
 2037   0.0000       6.717777       182.8000 
 2038   0.0000       6.722989       182.9418 
 2039   0.0000       6.723893       182.9664 
 2040   0.0000       6.726410       183.0349 
 2041   0.0000       6.730991       183.1596 
 2042   0.0000       6.733635       183.2315 
 2043   0.0000       6.736184       183.3009 
 2044   0.0000       6.737924       183.3482 
 2045   0.0000       6.740585       183.4206 
 2046   0.0000       6.741917       183.4569 
 2047   0.0000       6.744807       183.5355 
 2048   0.0000       6.749981       183.6763 
 2049   0.0000       6.753936       183.7839 
 2050   0.0000       6.757544       183.8821 
 2051   0.0000       6.760363       183.9588 
 2052   0.0000       6.763581       184.0464 
 2053   0.0000       6.765866       184.1086 
 2054   0.0000       6.768691       184.1854 
 2055   0.0000       6.769260       184.2009 
 2056   0.0000       6.773378       184.3130 
 2057   0.0000       6.777185       184.4166 
 2058   0.0000       6.778468       184.4515 
 2059   0.0000       6.779831       184.4886 
 2060   0.0000       6.784082       184.6043 
 2061   0.0000       6.786391       184.6671 
 2062   0.0000       6.789970       184.7645 
 2063   0.0000       6.792741       184.8399 
 2064   0.0000       6.796588       184.9446 
 2065   0.0000       6.798400       184.9939 
 2066   0.0000       6.803018       185.1195 
 2067   0.0000       6.804410       185.1574 
 2068   0.0000       6.806559       185.2159 
 2069   0.0000       6.810075       185.3116 
 2070   0.0000       6.812693       185.3828 
 2071   0.0000       6.814199       185.4238 
 2072   0.0000       6.815830       185.4682 
 2073   0.0000       6.820025       185.5823 
 2074   0.0000       6.822482       185.6492 
 2075   0.0000       6.824373       185.7006 
 2076   0.0000       6.827923       185.7972 
 2077   0.0000       6.831754       185.9015 
 2078   0.0000       6.833006       185.9355 
 2079   0.0000       6.840813       186.1480 
 2080   0.0000       6.843475       186.2204 
 2081   0.0000       6.845233       186.2682 
 2082   0.0000       6.845925       186.2871 
 2083   0.0000       6.848570       186.3591 
 2084   0.0000       6.851359       186.4350 
 2085   0.0000       6.852811       186.4745 
 2086   0.0000       6.854022       186.5074 
 2087   0.0000       6.858492       186.6291 
 2088   0.0000       6.860469       186.6828 
 2089   0.0000       6.865258       186.8132 
 2090   0.0000       6.865341       186.8154 
 2091   0.0000       6.872173       187.0013 
 2092   0.0000       6.874489       187.0644 
 2093   0.0000       6.878505       187.1736 
 2094   0.0000       6.884110       187.3262 
 2095   0.0000       6.885737       187.3704 
 2096   0.0000       6.887771       187.4258 
 2097   0.0000       6.891770       187.5346 
 2098   0.0000       6.893976       187.5946 
 2099   0.0000       6.900123       187.7619 
 2100   0.0000       6.900465       187.7712 
 2101   0.0000       6.903554       187.8553 
 2102   0.0000       6.906513       187.9358 
 2103   0.0000       6.911573       188.0735 
 2104   0.0000       6.913395       188.1230 
 2105   0.0000       6.917586       188.2371 
 2106   0.0000       6.921046       188.3312 
 2107   0.0000       6.931835       188.6248 
 2108   0.0000       6.933715       188.6760 
 2109   0.0000       6.941092       188.8767 
 2110   0.0000       6.943786       188.9500 
 2111   0.0000       6.944916       188.9808 
 2112   0.0000       6.951592       189.1624 
 2113   0.0000       6.955771       189.2761 
 2114   0.0000       6.959222       189.3701 
 2115   0.0000       6.965336       189.5364 
 2116   0.0000       6.968292       189.6169 
 2117   0.0000       6.975194       189.8047 
 2118   0.0000       6.979176       189.9130 
 2119   0.0000       6.984736       190.0643 
 2120   0.0000       6.988685       190.1718 
 2121   0.0000       6.994156       190.3207 
 2122   0.0000       6.996943       190.3965 
 2123   0.0000       7.014541       190.8754 
 2124   0.0000       7.017048       190.9436 
 2125   0.0000       7.020465       191.0366 
 2126   0.0000       7.024953       191.1587 
 2127   0.0000       7.033595       191.3938 
 2128   0.0000       7.042091       191.6250 
 2129   0.0000       7.044261       191.6841 
 2130   0.0000       7.047136       191.7623 
 2131   0.0000       7.051522       191.8817 
 2132   0.0000       7.064861       192.2446 
 2133   0.0000       7.075248       192.5273 
 2134   0.0000       7.083822       192.7606 
 2135   0.0000       7.088014       192.8747 
 2136   0.0000       7.103540       193.2971 
 2137   0.0000       7.108180       193.4234 
 2138   0.0000       7.118999       193.7178 
 2139   0.0000       7.144459       194.4106 
 2140   0.0000       7.153398       194.6539 
 2141   0.0000       7.160469       194.8463 
 2142   0.0000       7.166947       195.0225 
 2143   0.0000       7.181423       195.4165 
 2144   0.0000       7.186185       195.5460 
 2145   0.0000       7.194336       195.7678 
 2146   0.0000       7.197678       195.8588 
 2147   0.0000       7.206693       196.1041 
 2148   0.0000       7.238101       196.9587 
 2149   0.0000       7.238792       196.9775 
 2150   0.0000       7.241522       197.0518 
 2151   0.0000       7.260555       197.5697 
 2152   0.0000       7.269511       197.8135 
 2153   0.0000       7.272015       197.8816 
 2154   0.0000       7.274528       197.9500 
 2155   0.0000       7.277193       198.0225 
 2156   0.0000       7.280107       198.1018 
 2157   0.0000       7.282760       198.1740 
 2158   0.0000       7.287018       198.2898 
 2159   0.0000       7.292858       198.4488 
 2160   0.0000       7.302339       198.7067 
 2161   0.0000       7.306963       198.8326 
 2162   0.0000       7.308840       198.8837 
 2163   0.0000       7.315106       199.0542 
 2164   0.0000       7.316900       199.1030 
 2165   0.0000       7.327635       199.3951 
 2166   0.0000       7.332296       199.5219 
 2167   0.0000       7.337342       199.6592 
 2168   0.0000       7.343341       199.8225 
 2169   0.0000       7.347158       199.9263 
 2170   0.0000       7.349141       199.9803 
 2171   0.0000       7.356683       200.1855 
 2172   0.0000       7.362862       200.3537 
 2173   0.0000       7.370103       200.5507 
 2174   0.0000       7.376493       200.7246 
 2175   0.0000       7.382921       200.8995 
 2176   0.0000       7.391052       201.1207 
 2177   0.0000       7.401287       201.3992 
 2178   0.0000       7.406125       201.5309 
 2179   0.0000       7.408779       201.6031 
 2180   0.0000       7.416708       201.8189 
 2181   0.0000       7.421953       201.9616 
 2182   0.0000       7.434435       202.3013 
 2183   0.0000       7.436691       202.3626 
 2184   0.0000       7.450856       202.7481 
 2185   0.0000       7.454559       202.8489 
 2186   0.0000       7.464353       203.1154 
 2187   0.0000       7.466252       203.1671 
 2188   0.0000       7.471992       203.3232 
 2189   0.0000       7.486728       203.7242 
 2190   0.0000       7.487698       203.7506 
 2191   0.0000       7.502229       204.1460 
 2192   0.0000       7.503603       204.1834 
 2193   0.0000       7.513517       204.4532 
 2194   0.0000       7.519713       204.6218 
 2195   0.0000       7.524359       204.7482 
 2196   0.0000       7.528360       204.8571 
 2197   0.0000       7.538326       205.1283 
 2198   0.0000       7.545565       205.3253 
 2199   0.0000       7.550642       205.4634 
 2200   0.0000       7.553961       205.5537 
 2201   0.0000       7.571605       206.0338 
 2202   0.0000       7.584185       206.3762 
 2203   0.0000       7.588938       206.5055 
 2204   0.0000       7.670038       208.7123 
 2205   0.0000       7.693697       209.3561 
 2206   0.0000       7.706711       209.7103 
 2207   0.0000       7.731331       210.3802 
 2208   0.0000       8.029057       218.4817 
 2209   0.0000       8.030686       218.5261 
 2210   0.0000       8.066121       219.4903 
 2211   0.0000       8.076410       219.7703 
 2212   0.0000       8.089838       220.1357 
 2213   0.0000       8.098239       220.3643 
 2214   0.0000       8.114108       220.7961 
 2215   0.0000       8.114880       220.8171 
 2216   0.0000       8.122431       221.0226 
 2217   0.0000       8.129385       221.2118 
 2218   0.0000       8.142850       221.5782 
 2219   0.0000       8.178438       222.5466 
 2220   0.0000       8.195874       223.0211 
 2221   0.0000       8.202862       223.2112 
 2222   0.0000       8.218944       223.6488 
 2223   0.0000       8.229033       223.9234 
 2224   0.0000       8.246159       224.3894 
 2225   0.0000       8.269007       225.0111 
 2226   0.0000       8.280475       225.3232 
 2227   0.0000       8.307120       226.0482 
 2228   0.0000       8.324062       226.5092 
 2229   0.0000       8.338516       226.9026 
 2230   0.0000       8.341270       226.9775 
 2231   0.0000       8.359214       227.4658 
 2232   0.0000       8.365561       227.6385 
 2233   0.0000       8.390458       228.3160 
 2234   0.0000       8.422126       229.1777 
 2235   0.0000      12.970058       352.9332 
 2236   0.0000      12.997046       353.6676 
 2237   0.0000      13.049689       355.1001 
 2238   0.0000      13.202221       359.2507 
 2239   0.0000      13.285708       361.5225 
 2240   0.0000      13.338246       362.9521 
 2241   0.0000      13.384852       364.2203 
 2242   0.0000      13.462350       366.3292 
 2243   0.0000      13.515385       367.7723 
 2244   0.0000      13.572959       369.3390 
 2245   0.0000      13.677107       372.1730 
 2246   0.0000      13.698537       372.7561 
 2247   0.0000      13.903864       378.3434 
 2248   0.0000      13.928123       379.0035 
 2249   0.0000      13.955682       379.7534 
 2250   0.0000      14.050613       382.3366 
 2251   0.0000      14.089019       383.3817 
 2252   0.0000      14.354058       390.5938 
 2253   0.0000      14.376965       391.2171 
 2254   0.0000      14.411937       392.1688 
 2255   0.0000      14.530041       395.3825 
 2256   0.0000      14.626516       398.0077 
 2257   0.0000      14.676594       399.3704 
 2258   0.0000      14.738001       401.0414 
 2259   0.0000      14.845470       403.9658 
 2260   0.0000      15.118906       411.4064 
 2261   0.0000      15.515643       422.2021 
 2262   0.0000      15.753838       428.6837 
 2263   0.0000      15.944215       433.8642 
 2264   0.0000      16.594743       451.5659 
 2265   0.0000      16.916177       460.3126 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.303831
   1 H :    0.163918
   2 H :    0.164953
   3 C :    0.122185
   4 H :    0.120089
   5 H :    0.140938
   6 C :   -0.187777
   7 H :    0.172640
   8 H :    0.142369
   9 C :   -0.309694
  10 H :    0.207829
  11 H :    0.235117
  12 O :   -0.541335
  13 H :    0.195840
  14 O :   -0.562582
  15 H :    0.173538
  16 O :   -0.510568
  17 H :    0.161488
  18 H :    0.343350
  19 O :   -0.530148
  20 H :    0.319934
  21 H :    0.206454
  22 O :   -0.532503
  23 H :    0.264940
  24 H :    0.264845
  25 O :   -0.594359
  26 H :    0.269958
  27 H :    0.270439
  28 O :   -0.523940
  29 H :    0.288716
  30 H :    0.204117
  31 O :   -0.527166
  32 H :    0.238198
  33 H :    0.252422
  34 O :   -0.494809
  35 H :    0.226904
  36 H :    0.304992
  37 O :   -0.525547
  38 H :    0.239988
  39 H :    0.293269
  40 O :   -0.633414
  41 H :    0.304792
  42 H :    0.288785
  43 O :   -0.615674
  44 H :    0.267113
  45 H :    0.344958
  46 O :   -0.643633
  47 H :    0.282717
  48 H :    0.348623
  49 O :   -0.635886
  50 H :    0.307326
  51 H :    0.321820
  52 O :   -0.560807
  53 H :    0.295873
  54 H :    0.259127
  55 O :   -0.631446
  56 H :    0.282004
  57 H :    0.331742
  58 O :   -0.553634
  59 H :    0.297630
  60 H :    0.319145
  61 O :   -0.603427
  62 H :    0.318457
  63 H :    0.288730
  64 O :   -0.648317
  65 H :    0.384108
  66 H :    0.306888
  67 O :   -0.541741
  68 H :    0.329843
  69 H :    0.220000
  70 O :   -0.429791
  71 H :    0.254875
  72 H :    0.209231
  73 O :   -0.465208
  74 H :    0.219220
  75 H :    0.254176
  76 O :   -0.501983
  77 H :    0.291986
  78 H :    0.244606
  79 O :   -0.571073
  80 H :    0.283239
  81 H :    0.287999
  82 O :   -0.647634
  83 H :    0.332124
  84 H :    0.327874
  85 O :   -0.654163
  86 H :    0.384387
  87 H :    0.266897
  88 O :   -0.594682
  89 H :    0.330458
  90 H :    0.300587
  91 Q :    0.664500
  92 Q :    0.664500
  93 Q :   -1.329000
  94 Q :    0.664500
  95 Q :    0.664500
  96 Q :   -1.329000
  97 Q :    0.664500
  98 Q :    0.664500
  99 Q :   -1.329000
 100 Q :    0.664500
 101 Q :    0.664500
 102 Q :   -1.329000
 103 Q :    0.664500
 104 Q :    0.664500
 105 Q :   -1.329000
 106 Q :    0.664500
 107 Q :    0.664500
 108 Q :   -1.329000
 109 Q :    0.664500
 110 Q :    0.664500
 111 Q :   -1.329000
 112 Q :    0.664500
 113 Q :    0.664500
 114 Q :   -1.329000
 115 Q :    0.664500
 116 Q :    0.664500
 117 Q :   -1.329000
 118 Q :    0.664500
 119 Q :    0.664500
 120 Q :   -1.329000
 121 Q :    0.664500
 122 Q :    0.664500
 123 Q :   -1.329000
 124 Q :    0.664500
 125 Q :    0.664500
 126 Q :   -1.329000
 127 Q :    0.664500
 128 Q :    0.664500
 129 Q :   -1.329000
 130 Q :    0.664500
 131 Q :    0.664500
 132 Q :   -1.329000
 133 Q :    0.664500
 134 Q :    0.664500
 135 Q :   -1.329000
 136 Q :    0.664500
 137 Q :    0.664500
 138 Q :   -1.329000
 139 Q :    0.664500
 140 Q :    0.664500
 141 Q :   -1.329000
 142 Q :    0.664500
 143 Q :    0.664500
 144 Q :   -1.329000
 145 Q :    0.664500
 146 Q :    0.664500
 147 Q :   -1.329000
 148 Q :    0.664500
 149 Q :    0.664500
 150 Q :   -1.329000
 151 Q :    0.664500
 152 Q :    0.664500
 153 Q :   -1.329000
 154 Q :    0.664500
 155 Q :    0.664500
 156 Q :   -1.329000
 157 Q :    0.664500
 158 Q :    0.664500
 159 Q :   -1.329000
 160 Q :    0.664500
 161 Q :    0.664500
 162 Q :   -1.329000
 163 Q :    0.664500
 164 Q :    0.664500
 165 Q :   -1.329000
 166 Q :    0.664500
 167 Q :    0.664500
 168 Q :   -1.329000
 169 Q :    0.664500
 170 Q :    0.664500
 171 Q :   -1.329000
 172 Q :    0.664500
 173 Q :    0.664500
 174 Q :   -1.329000
 175 Q :    0.664500
 176 Q :    0.664500
 177 Q :   -1.329000
 178 Q :    0.664500
 179 Q :    0.664500
 180 Q :   -1.329000
 181 Q :    0.664500
 182 Q :    0.664500
 183 Q :   -1.329000
 184 Q :    0.664500
 185 Q :    0.664500
 186 Q :   -1.329000
 187 Q :    0.664500
 188 Q :    0.664500
 189 Q :   -1.329000
 190 Q :    0.664500
 191 Q :    0.664500
 192 Q :   -1.329000
 193 Q :    0.664500
 194 Q :    0.664500
 195 Q :   -1.329000
 196 Q :    0.664500
 197 Q :    0.664500
 198 Q :   -1.329000
 199 Q :    0.664500
 200 Q :    0.664500
 201 Q :   -1.329000
 202 Q :    0.664500
 203 Q :    0.664500
 204 Q :   -1.329000
 205 Q :    0.664500
 206 Q :    0.664500
 207 Q :   -1.329000
 208 Q :    0.664500
 209 Q :    0.664500
 210 Q :   -1.329000
 211 Q :    0.664500
 212 Q :    0.664500
 213 Q :   -1.329000
 214 Q :    0.664500
 215 Q :    0.664500
 216 Q :   -1.329000
 217 Q :    0.664500
 218 Q :    0.664500
 219 Q :   -1.329000
 220 Q :    0.664500
 221 Q :    0.664500
 222 Q :   -1.329000
 223 Q :    0.664500
 224 Q :    0.664500
 225 Q :   -1.329000
 226 Q :    0.664500
 227 Q :    0.664500
 228 Q :   -1.329000
 229 Q :    0.664500
 230 Q :    0.664500
 231 Q :   -1.329000
 232 Q :    0.664500
 233 Q :    0.664500
 234 Q :   -1.329000
 235 Q :    0.664500
 236 Q :    0.664500
 237 Q :   -1.329000
 238 Q :    0.664500
 239 Q :    0.664500
 240 Q :   -1.329000
 241 Q :    0.664500
 242 Q :    0.664500
 243 Q :   -1.329000
 244 Q :    0.664500
 245 Q :    0.664500
 246 Q :   -1.329000
 247 Q :    0.664500
 248 Q :    0.664500
 249 Q :   -1.329000
 250 Q :    0.664500
 251 Q :    0.664500
 252 Q :   -1.329000
 253 Q :    0.664500
 254 Q :    0.664500
 255 Q :   -1.329000
 256 Q :    0.664500
 257 Q :    0.664500
 258 Q :   -1.329000
 259 Q :    0.664500
 260 Q :    0.664500
 261 Q :   -1.329000
 262 Q :    0.664500
 263 Q :    0.664500
 264 Q :   -1.329000
 265 Q :    0.664500
 266 Q :    0.664500
 267 Q :   -1.329000
 268 Q :    0.664500
 269 Q :    0.664500
 270 Q :   -1.329000
 271 Q :    0.664500
 272 Q :    0.664500
 273 Q :   -1.329000
 274 Q :    0.664500
 275 Q :    0.664500
 276 Q :   -1.329000
 277 Q :    0.664500
 278 Q :    0.664500
 279 Q :   -1.329000
 280 Q :    0.664500
 281 Q :    0.664500
 282 Q :   -1.329000
 283 Q :    0.664500
 284 Q :    0.664500
 285 Q :   -1.329000
 286 Q :    0.664500
 287 Q :    0.664500
 288 Q :   -1.329000
 289 Q :    0.664500
 290 Q :    0.664500
 291 Q :   -1.329000
 292 Q :    0.664500
 293 Q :    0.664500
 294 Q :   -1.329000
 295 Q :    0.664500
 296 Q :    0.664500
 297 Q :   -1.329000
 298 Q :    0.664500
 299 Q :    0.664500
 300 Q :   -1.329000
 301 Q :    0.664500
 302 Q :    0.664500
 303 Q :   -1.329000
 304 Q :    0.664500
 305 Q :    0.664500
 306 Q :   -1.329000
 307 Q :    0.664500
 308 Q :    0.664500
 309 Q :   -1.329000
 310 Q :    0.664500
 311 Q :    0.664500
 312 Q :   -1.329000
 313 Q :    0.664500
 314 Q :    0.664500
 315 Q :   -1.329000
 316 Q :    0.664500
 317 Q :    0.664500
 318 Q :   -1.329000
 319 Q :    0.664500
 320 Q :    0.664500
 321 Q :   -1.329000
 322 Q :    0.664500
 323 Q :    0.664500
 324 Q :   -1.329000
 325 Q :    0.664500
 326 Q :    0.664500
 327 Q :   -1.329000
 328 Q :    0.664500
 329 Q :    0.664500
 330 Q :   -1.329000
 331 Q :    0.664500
 332 Q :    0.664500
 333 Q :   -1.329000
 334 Q :    0.664500
 335 Q :    0.664500
 336 Q :   -1.329000
 337 Q :    0.664500
 338 Q :    0.664500
 339 Q :   -1.329000
 340 Q :    0.664500
 341 Q :    0.664500
 342 Q :   -1.329000
 343 Q :    0.664500
 344 Q :    0.664500
 345 Q :   -1.329000
 346 Q :    0.664500
 347 Q :    0.664500
 348 Q :   -1.329000
 349 Q :    0.664500
 350 Q :    0.664500
 351 Q :   -1.329000
 352 Q :    0.664500
 353 Q :    0.664500
 354 Q :   -1.329000
 355 Q :    0.664500
 356 Q :    0.664500
 357 Q :   -1.329000
 358 Q :    0.664500
 359 Q :    0.664500
 360 Q :   -1.329000
 361 Q :    0.664500
 362 Q :    0.664500
 363 Q :   -1.329000
 364 Q :    0.664500
 365 Q :    0.664500
 366 Q :   -1.329000
 367 Q :    0.664500
 368 Q :    0.664500
 369 Q :   -1.329000
 370 Q :    0.664500
 371 Q :    0.664500
 372 Q :   -1.329000
 373 Q :    0.664500
 374 Q :    0.664500
 375 Q :   -1.329000
 376 Q :    0.664500
 377 Q :    0.664500
 378 Q :   -1.329000
 379 Q :    0.664500
 380 Q :    0.664500
 381 Q :   -1.329000
 382 Q :    0.664500
 383 Q :    0.664500
 384 Q :   -1.329000
 385 Q :    0.664500
 386 Q :    0.664500
 387 Q :   -1.329000
 388 Q :    0.664500
 389 Q :    0.664500
 390 Q :   -1.329000
 391 Q :    0.664500
 392 Q :    0.664500
 393 Q :   -1.329000
 394 Q :    0.664500
 395 Q :    0.664500
 396 Q :   -1.329000
 397 Q :    0.664500
 398 Q :    0.664500
 399 Q :   -1.329000
 400 Q :    0.664500
 401 Q :    0.664500
 402 Q :   -1.329000
 403 Q :    0.664500
 404 Q :    0.664500
 405 Q :   -1.329000
 406 Q :    0.664500
 407 Q :    0.664500
 408 Q :   -1.329000
 409 Q :    0.664500
 410 Q :    0.664500
 411 Q :   -1.329000
 412 Q :    0.664500
 413 Q :    0.664500
 414 Q :   -1.329000
 415 Q :    0.664500
 416 Q :    0.664500
 417 Q :   -1.329000
 418 Q :    0.664500
 419 Q :    0.664500
 420 Q :   -1.329000
 421 Q :    0.664500
 422 Q :    0.664500
 423 Q :   -1.329000
 424 Q :    0.664500
 425 Q :    0.664500
 426 Q :   -1.329000
 427 Q :    0.664500
 428 Q :    0.664500
 429 Q :   -1.329000
 430 Q :    0.664500
 431 Q :    0.664500
 432 Q :   -1.329000
 433 Q :    0.664500
 434 Q :    0.664500
 435 Q :   -1.329000
 436 Q :    0.664500
 437 Q :    0.664500
 438 Q :   -1.329000
 439 Q :    0.664500
 440 Q :    0.664500
 441 Q :   -1.329000
 442 Q :    0.664500
 443 Q :    0.664500
 444 Q :   -1.329000
 445 Q :    0.664500
 446 Q :    0.664500
 447 Q :   -1.329000
 448 Q :    0.664500
 449 Q :    0.664500
 450 Q :   -1.329000
 451 Q :    0.664500
 452 Q :    0.664500
 453 Q :   -1.329000
 454 Q :    0.664500
 455 Q :    0.664500
 456 Q :   -1.329000
 457 Q :    0.664500
 458 Q :    0.664500
 459 Q :   -1.329000
 460 Q :    0.664500
 461 Q :    0.664500
 462 Q :   -1.329000
 463 Q :    0.664500
 464 Q :    0.664500
 465 Q :   -1.329000
 466 Q :    0.664500
 467 Q :    0.664500
 468 Q :   -1.329000
 469 Q :    0.664500
 470 Q :    0.664500
 471 Q :   -1.329000
 472 Q :    0.664500
 473 Q :    0.664500
 474 Q :   -1.329000
 475 Q :    0.664500
 476 Q :    0.664500
 477 Q :   -1.329000
 478 Q :    0.664500
 479 Q :    0.664500
 480 Q :   -1.329000
 481 Q :    0.664500
 482 Q :    0.664500
 483 Q :   -1.329000
 484 Q :    0.664500
 485 Q :    0.664500
 486 Q :   -1.329000
 487 Q :    0.664500
 488 Q :    0.664500
 489 Q :   -1.329000
 490 Q :    0.664500
 491 Q :    0.664500
 492 Q :   -1.329000
 493 Q :    0.664500
 494 Q :    0.664500
 495 Q :   -1.329000
 496 Q :    0.664500
 497 Q :    0.664500
 498 Q :   -1.329000
 499 Q :    0.664500
 500 Q :    0.664500
 501 Q :   -1.329000
 502 Q :    0.664500
 503 Q :    0.664500
 504 Q :   -1.329000
 505 Q :    0.664500
 506 Q :    0.664500
 507 Q :   -1.329000
 508 Q :    0.664500
 509 Q :    0.664500
 510 Q :   -1.329000
 511 Q :    0.664500
 512 Q :    0.664500
 513 Q :   -1.329000
 514 Q :    0.664500
 515 Q :    0.664500
 516 Q :   -1.329000
 517 Q :    0.664500
 518 Q :    0.664500
 519 Q :   -1.329000
 520 Q :    0.664500
 521 Q :    0.664500
 522 Q :   -1.329000
 523 Q :    0.664500
 524 Q :    0.664500
 525 Q :   -1.329000
 526 Q :    0.664500
 527 Q :    0.664500
 528 Q :   -1.329000
 529 Q :    0.664500
 530 Q :    0.664500
 531 Q :   -1.329000
 532 Q :    0.664500
 533 Q :    0.664500
 534 Q :   -1.329000
 535 Q :    0.664500
 536 Q :    0.664500
 537 Q :   -1.329000
 538 Q :    0.664500
 539 Q :    0.664500
 540 Q :   -1.329000
 541 Q :    0.664500
 542 Q :    0.664500
 543 Q :   -1.329000
 544 Q :    0.664500
 545 Q :    0.664500
 546 Q :   -1.329000
 547 Q :    0.664500
 548 Q :    0.664500
 549 Q :   -1.329000
 550 Q :    0.664500
 551 Q :    0.664500
 552 Q :   -1.329000
 553 Q :    0.664500
 554 Q :    0.664500
 555 Q :   -1.329000
 556 Q :    0.664500
 557 Q :    0.664500
 558 Q :   -1.329000
 559 Q :    0.664500
 560 Q :    0.664500
 561 Q :   -1.329000
 562 Q :    0.664500
 563 Q :    0.664500
 564 Q :   -1.329000
 565 Q :    0.664500
 566 Q :    0.664500
 567 Q :   -1.329000
 568 Q :    0.664500
 569 Q :    0.664500
 570 Q :   -1.329000
 571 Q :    0.664500
 572 Q :    0.664500
 573 Q :   -1.329000
 574 Q :    0.664500
 575 Q :    0.664500
 576 Q :   -1.329000
 577 Q :    0.664500
 578 Q :    0.664500
 579 Q :   -1.329000
 580 Q :    0.664500
 581 Q :    0.664500
 582 Q :   -1.329000
 583 Q :    0.664500
 584 Q :    0.664500
 585 Q :   -1.329000
 586 Q :    0.664500
 587 Q :    0.664500
 588 Q :   -1.329000
 589 Q :    0.664500
 590 Q :    0.664500
 591 Q :   -1.329000
 592 Q :    0.664500
 593 Q :    0.664500
 594 Q :   -1.329000
 595 Q :    0.664500
 596 Q :    0.664500
 597 Q :   -1.329000
 598 Q :    0.664500
 599 Q :    0.664500
 600 Q :   -1.329000
 601 Q :    0.664500
 602 Q :    0.664500
 603 Q :   -1.329000
 604 Q :    0.664500
 605 Q :    0.664500
 606 Q :   -1.329000
 607 Q :    0.664500
 608 Q :    0.664500
 609 Q :   -1.329000
 610 Q :    0.664500
 611 Q :    0.664500
 612 Q :   -1.329000
 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
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.634964
   1 H :    0.191930
   2 H :    0.132231
   3 C :   -0.365922
   4 H :    0.170465
   5 H :    0.128738
   6 C :   -0.346189
   7 H :    0.152855
   8 H :    0.172480
   9 C :   -0.618806
  10 H :    0.154896
  11 H :    0.164453
  12 O :    0.291457
  13 H :   -0.085808
  14 O :    0.287584
  15 H :   -0.013253
  16 O :    0.265147
  17 H :   -0.206965
  18 H :   -0.070379
  19 O :    0.243746
  20 H :   -0.067414
  21 H :   -0.130440
  22 O :    0.255656
  23 H :   -0.163517
  24 H :   -0.120495
  25 O :    0.233121
  26 H :   -0.186247
  27 H :   -0.144854
  28 O :    0.351921
  29 H :   -0.170732
  30 H :   -0.132980
  31 O :    0.266689
  32 H :   -0.146207
  33 H :   -0.134947
  34 O :    0.250321
  35 H :   -0.123294
  36 H :   -0.067215
  37 O :    0.301454
  38 H :   -0.145997
  39 H :   -0.162341
  40 O :    0.166109
  41 H :   -0.105080
  42 H :   -0.221946
  43 O :    0.125814
  44 H :   -0.116327
  45 H :   -0.030665
  46 O :    0.109014
  47 H :   -0.126465
  48 H :   -0.004467
  49 O :    0.199500
  50 H :   -0.124475
  51 H :   -0.068748
  52 O :    0.184244
  53 H :   -0.140512
  54 H :   -0.104424
  55 O :    0.179721
  56 H :   -0.205727
  57 H :   -0.057606
  58 O :    0.324170
  59 H :   -0.063026
  60 H :   -0.085717
  61 O :    0.276869
  62 H :   -0.164828
  63 H :   -0.081673
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  65 H :   -0.055264
  66 H :   -0.089692
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  68 H :   -0.079120
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  72 H :   -0.117293
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  75 H :   -0.100791
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  80 H :   -0.127548
  81 H :   -0.111144
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  84 H :   -0.067877
  85 O :    0.186160
  86 H :   -0.040326
  87 H :   -0.098022
  88 O :    0.200348
  89 H :   -0.035621
  90 H :   -0.085896
  91 Q :    0.664500
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 624 Q :   -1.329000
 625 Q :    0.664500
 626 Q :    0.664500
 627 Q :   -1.329000

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.578385  s :     2.578385
      pz      :     0.867903  p :     2.512834
      px      :     0.782555
      py      :     0.862376
      dz2     :     0.139087  d :     1.049732
      dxz     :     0.206622
      dyz     :     0.168220
      dx2y2   :     0.271744
      dxy     :     0.264059
      f0      :     0.060156  f :     0.494012
      f+1     :     0.036329
      f-1     :     0.047610
      f+2     :     0.034438
      f-2     :     0.087565
      f+3     :     0.111040
      f-3     :     0.116875
  1 H s       :     0.653065  s :     0.653065
      pz      :     0.061469  p :     0.130182
      px      :     0.035173
      py      :     0.033540
      dz2     :     0.008720  d :     0.024823
      dxz     :     0.007242
      dyz     :     0.005892
      dx2y2   :     0.001179
      dxy     :     0.001790
  2 H s       :     0.677204  s :     0.677204
      pz      :     0.062696  p :     0.159720
      px      :     0.054851
      py      :     0.042173
      dz2     :     0.009114  d :     0.030845
      dxz     :     0.008569
      dyz     :     0.005095
      dx2y2   :     0.003551
      dxy     :     0.004516
  3 C s       :     2.572606  s :     2.572606
      pz      :     0.868479  p :     2.607060
      px      :     0.872243
      py      :     0.866338
      dz2     :     0.139109  d :     0.852607
      dxz     :     0.175940
      dyz     :     0.149817
      dx2y2   :     0.206532
      dxy     :     0.181209
      f0      :     0.038684  f :     0.333649
      f+1     :     0.030212
      f-1     :     0.034125
      f+2     :     0.040572
      f-2     :     0.053422
      f+3     :     0.075408
      f-3     :     0.061227
  4 H s       :     0.647173  s :     0.647173
      pz      :     0.070789  p :     0.154599
      px      :     0.043151
      py      :     0.040659
      dz2     :     0.009064  d :     0.027763
      dxz     :     0.008321
      dyz     :     0.007423
      dx2y2   :     0.001393
      dxy     :     0.001562
  5 H s       :     0.662305  s :     0.662305
      pz      :     0.061463  p :     0.174546
      px      :     0.070289
      py      :     0.042794
      dz2     :     0.007997  d :     0.034412
      dxz     :     0.008758
      dyz     :     0.002946
      dx2y2   :     0.006961
      dxy     :     0.007750
  6 C s       :     2.574702  s :     2.574702
      pz      :     0.861926  p :     2.601651
      px      :     0.858624
      py      :     0.881101
      dz2     :     0.119401  d :     0.826178
      dxz     :     0.156001
      dyz     :     0.156079
      dx2y2   :     0.214264
      dxy     :     0.180433
      f0      :     0.033248  f :     0.343658
      f+1     :     0.035716
      f-1     :     0.044972
      f+2     :     0.057588
      f-2     :     0.031067
      f+3     :     0.076301
      f-3     :     0.064766
  7 H s       :     0.654629  s :     0.654629
      pz      :     0.058216  p :     0.160593
      px      :     0.060749
      py      :     0.041627
      dz2     :     0.008305  d :     0.031923
      dxz     :     0.008511
      dyz     :     0.004844
      dx2y2   :     0.004763
      dxy     :     0.005500
  8 H s       :     0.649995  s :     0.649995
      pz      :     0.064703  p :     0.149017
      px      :     0.041502
      py      :     0.042812
      dz2     :     0.009242  d :     0.028508
      dxz     :     0.008212
      dyz     :     0.007575
      dx2y2   :     0.001935
      dxy     :     0.001545
  9 C s       :     2.601283  s :     2.601283
      pz      :     0.819569  p :     2.533857
      px      :     0.844245
      py      :     0.870042
      dz2     :     0.234459  d :     1.012996
      dxz     :     0.121884
      dyz     :     0.213767
      dx2y2   :     0.237129
      dxy     :     0.205757
      f0      :     0.050230  f :     0.470670
      f+1     :     0.053163
      f-1     :     0.069614
      f+2     :     0.081159
      f-2     :     0.073541
      f+3     :     0.073597
      f-3     :     0.069364
 10 H s       :     0.673249  s :     0.673249
      pz      :     0.067094  p :     0.145200
      px      :     0.038290
      py      :     0.039816
      dz2     :     0.008716  d :     0.026655
      dxz     :     0.007076
      dyz     :     0.007597
      dx2y2   :     0.002386
      dxy     :     0.000880
 11 H s       :     0.670227  s :     0.670227
      pz      :     0.033560  p :     0.140450
      px      :     0.072833
      py      :     0.034057
      dz2     :     0.002923  d :     0.024869
      dxz     :     0.006905
      dyz     :     0.000394
      dx2y2   :     0.007360
      dxy     :     0.007288
 12 O s       :     3.111735  s :     3.111735
      pz      :     1.470589  p :     4.223952
      px      :     1.490853
      py      :     1.262509
      dz2     :     0.085666  d :     0.307709
      dxz     :     0.045100
      dyz     :     0.044631
      dx2y2   :     0.092769
      dxy     :     0.039544
      f0      :     0.009021  f :     0.065147
      f+1     :     0.009293
      f-1     :     0.009379
      f+2     :     0.012591
      f-2     :     0.008470
      f+3     :     0.007736
      f-3     :     0.008657
 13 H s       :     0.592926  s :     0.592926
      pz      :     0.098010  p :     0.391278
      px      :     0.103814
      py      :     0.189453
      dz2     :     0.008698  d :     0.101604
      dxz     :     0.000243
      dyz     :     0.032996
      dx2y2   :     0.025615
      dxy     :     0.034051
 14 O s       :     3.102118  s :     3.102118
      pz      :     1.350527  p :     4.162382
      px      :     1.383140
      py      :     1.428715
      dz2     :     0.047083  d :     0.366597
      dxz     :     0.105406
      dyz     :     0.043769
      dx2y2   :     0.096998
      dxy     :     0.073341
      f0      :     0.010821  f :     0.081318
      f+1     :     0.009257
      f-1     :     0.006613
      f+2     :     0.003224
      f-2     :     0.017046
      f+3     :     0.015772
      f-3     :     0.018585
 15 H s       :     0.568686  s :     0.568686
      pz      :     0.161470  p :     0.347755
      px      :     0.099370
      py      :     0.086915
      dz2     :     0.033234  d :     0.096812
      dxz     :     0.026482
      dyz     :     0.023018
      dx2y2   :     0.006313
      dxy     :     0.007765
 16 O s       :     3.189546  s :     3.189546
      pz      :     1.611859  p :     4.418488
      px      :     1.279582
      py      :     1.527048
      dz2     :     0.016817  d :     0.106911
      dxz     :     0.016930
      dyz     :     0.011139
      dx2y2   :     0.012588
      dxy     :     0.049437
      f0      :     0.002844  f :     0.019908
      f+1     :     0.000413
      f-1     :     0.001266
      f+2     :     0.001723
      f-2     :     0.005679
      f+3     :     0.002843
      f-3     :     0.005141
 17 H s       :     0.653204  s :     0.653204
      pz      :     0.148927  p :     0.435774
      px      :     0.123827
      py      :     0.163019
      dz2     :     0.017377  d :     0.117987
      dxz     :     0.022705
      dyz     :     0.019275
      dx2y2   :     0.033312
      dxy     :     0.025319
 18 H s       :     0.570661  s :     0.570661
      pz      :     0.106498  p :     0.419682
      px      :     0.192835
      py      :     0.120349
      dz2     :     0.009930  d :     0.080037
      dxz     :     0.022377
      dyz     :     0.005502
      dx2y2   :     0.017815
      dxy     :     0.024414
 19 O s       :     3.198091  s :     3.198091
      pz      :     1.508581  p :     4.417423
      px      :     1.427128
      py      :     1.481714
      dz2     :     0.013308  d :     0.118529
      dxz     :     0.022743
      dyz     :     0.022316
      dx2y2   :     0.007877
      dxy     :     0.052285
      f0      :     0.001790  f :     0.022211
      f+1     :     0.002639
      f-1     :     0.002455
      f+2     :     0.001111
      f-2     :     0.006443
      f+3     :     0.004825
      f-3     :     0.002947
 20 H s       :     0.588977  s :     0.588977
      pz      :     0.091458  p :     0.389767
      px      :     0.139081
      py      :     0.159228
      dz2     :     0.011598  d :     0.088670
      dxz     :     0.010537
      dyz     :     0.017088
      dx2y2   :     0.026618
      dxy     :     0.022829
 21 H s       :     0.622378  s :     0.622378
      pz      :     0.138774  p :     0.405805
      px      :     0.130607
      py      :     0.136424
      dz2     :     0.027361  d :     0.102257
      dxz     :     0.019019
      dyz     :     0.020030
      dx2y2   :     0.016831
      dxy     :     0.019015
 22 O s       :     3.190077  s :     3.190077
      pz      :     1.451628  p :     4.447644
      px      :     1.481986
      py      :     1.514030
      dz2     :     0.008824  d :     0.087888
      dxz     :     0.025119
      dyz     :     0.026948
      dx2y2   :     0.017715
      dxy     :     0.009282
      f0      :     0.002572  f :     0.018736
      f+1     :     0.001054
      f-1     :     0.001437
      f+2     :     0.005435
      f-2     :     0.003598
      f+3     :     0.003391
      f-3     :     0.001248
 23 H s       :     0.612460  s :     0.612460
      pz      :     0.151969  p :     0.447825
      px      :     0.120704
      py      :     0.175152
      dz2     :     0.025610  d :     0.103231
      dxz     :     0.017853
      dyz     :     0.021363
      dx2y2   :     0.018726
      dxy     :     0.019679
 24 H s       :     0.614700  s :     0.614700
      pz      :     0.118779  p :     0.404166
      px      :     0.178274
      py      :     0.107113
      dz2     :     0.019937  d :     0.101629
      dxz     :     0.025300
      dyz     :     0.009360
      dx2y2   :     0.023582
      dxy     :     0.023451
 25 O s       :     3.184648  s :     3.184648
      pz      :     1.624333  p :     4.479315
      px      :     1.324501
      py      :     1.530481
      dz2     :     0.009306  d :     0.086103
      dxz     :     0.011136
      dyz     :     0.013362
      dx2y2   :     0.011249
      dxy     :     0.041050
      f0      :     0.001745  f :     0.016814
      f+1     :     0.002119
      f-1     :     0.000846
      f+2     :     0.000390
      f-2     :     0.002591
      f+3     :     0.002939
      f-3     :     0.006182
 26 H s       :     0.621262  s :     0.621262
      pz      :     0.133066  p :     0.461452
      px      :     0.149500
      py      :     0.178885
      dz2     :     0.015000  d :     0.103533
      dxz     :     0.019331
      dyz     :     0.017016
      dx2y2   :     0.027006
      dxy     :     0.025179
 27 H s       :     0.617364  s :     0.617364
      pz      :     0.118868  p :     0.431756
      px      :     0.177122
      py      :     0.135766
      dz2     :     0.010309  d :     0.095733
      dxz     :     0.023310
      dyz     :     0.010093
      dx2y2   :     0.024575
      dxy     :     0.027447
 28 O s       :     3.137084  s :     3.137084
      pz      :     1.419405  p :     4.365265
      px      :     1.469903
      py      :     1.475956
      dz2     :     0.017986  d :     0.124290
      dxz     :     0.031070
      dyz     :     0.034428
      dx2y2   :     0.009157
      dxy     :     0.031649
      f0      :     0.003026  f :     0.021440
      f+1     :     0.001961
      f-1     :     0.002968
      f+2     :     0.001537
      f-2     :     0.007018
      f+3     :     0.003705
      f-3     :     0.001225
 29 H s       :     0.621991  s :     0.621991
      pz      :     0.156061  p :     0.441776
      px      :     0.140951
      py      :     0.144764
      dz2     :     0.027740  d :     0.106965
      dxz     :     0.018682
      dyz     :     0.022418
      dx2y2   :     0.018912
      dxy     :     0.019213
 30 H s       :     0.626854  s :     0.626854
      pz      :     0.130217  p :     0.400023
      px      :     0.123384
      py      :     0.146422
      dz2     :     0.025417  d :     0.106103
      dxz     :     0.016294
      dyz     :     0.022310
      dx2y2   :     0.021637
      dxy     :     0.020445
 31 O s       :     3.184473  s :     3.184473
      pz      :     1.371246  p :     4.430861
      px      :     1.562605
      py      :     1.497010
      dz2     :     0.016150  d :     0.098872
      dxz     :     0.029537
      dyz     :     0.017334
      dx2y2   :     0.014404
      dxy     :     0.021447
      f0      :     0.002597  f :     0.019106
      f+1     :     0.005245
      f-1     :     0.000447
      f+2     :     0.003355
      f-2     :     0.003560
      f+3     :     0.002410
      f-3     :     0.001492
 32 H s       :     0.621462  s :     0.621462
      pz      :     0.106540  p :     0.422358
      px      :     0.130879
      py      :     0.184940
      dz2     :     0.020358  d :     0.102386
      dxz     :     0.012539
      dyz     :     0.020886
      dx2y2   :     0.024542
      dxy     :     0.024061
 33 H s       :     0.613025  s :     0.613025
      pz      :     0.161656  p :     0.422678
      px      :     0.162107
      py      :     0.098915
      dz2     :     0.029484  d :     0.099244
      dxz     :     0.027571
      dyz     :     0.023471
      dx2y2   :     0.010229
      dxy     :     0.008489
 34 O s       :     3.205779  s :     3.205779
      pz      :     1.456582  p :     4.449920
      px      :     1.624038
      py      :     1.369300
      dz2     :     0.022045  d :     0.076067
      dxz     :     0.019116
      dyz     :     0.008008
      dx2y2   :     0.020692
      dxy     :     0.006206
      f0      :     0.001727  f :     0.017914
      f+1     :     0.004216
      f-1     :     0.004405
      f+2     :     0.001730
      f-2     :     0.001057
      f+3     :     0.000718
      f-3     :     0.004060
 35 H s       :     0.636321  s :     0.636321
      pz      :     0.168241  p :     0.384411
      px      :     0.130071
      py      :     0.086099
      dz2     :     0.035903  d :     0.102561
      dxz     :     0.028977
      dyz     :     0.021072
      dx2y2   :     0.009607
      dxy     :     0.007001
 36 H s       :     0.620099  s :     0.620099
      pz      :     0.084132  p :     0.354084
      px      :     0.101578
      py      :     0.168374
      dz2     :     0.008441  d :     0.093032
      dxz     :     0.000531
      dyz     :     0.027187
      dx2y2   :     0.025601
      dxy     :     0.031271
 37 O s       :     3.163824  s :     3.163824
      pz      :     1.484662  p :     4.423365
      px      :     1.563648
      py      :     1.375054
      dz2     :     0.023965  d :     0.094877
      dxz     :     0.009111
      dyz     :     0.018901
      dx2y2   :     0.011596
      dxy     :     0.031304
      f0      :     0.002355  f :     0.016481
      f+1     :     0.001670
      f-1     :     0.005479
      f+2     :     0.000762
      f-2     :     0.000926
      f+3     :     0.003298
      f-3     :     0.001992
 38 H s       :     0.640954  s :     0.640954
      pz      :     0.176932  p :     0.398055
      px      :     0.118012
      py      :     0.103110
      dz2     :     0.034960  d :     0.106989
      dxz     :     0.028246
      dyz     :     0.025323
      dx2y2   :     0.009504
      dxy     :     0.008955
 39 H s       :     0.607658  s :     0.607658
      pz      :     0.095910  p :     0.453215
      px      :     0.163731
      py      :     0.193574
      dz2     :     0.007729  d :     0.101468
      dxz     :     0.007801
      dyz     :     0.023870
      dx2y2   :     0.033990
      dxy     :     0.028078
 40 O s       :     3.191750  s :     3.191750
      pz      :     1.580797  p :     4.540729
      px      :     1.287267
      py      :     1.672665
      dz2     :     0.007054  d :     0.086014
      dxz     :     0.035112
      dyz     :     0.005229
      dx2y2   :     0.030194
      dxy     :     0.008425
      f0      :     0.002365  f :     0.015398
      f+1     :     0.002138
      f-1     :     0.000274
      f+2     :     0.004851
      f-2     :     0.001822
      f+3     :     0.001729
      f-3     :     0.002220
 41 H s       :     0.602859  s :     0.602859
      pz      :     0.113443  p :     0.413616
      px      :     0.191504
      py      :     0.108669
      dz2     :     0.010394  d :     0.088606
      dxz     :     0.027674
      dyz     :     0.004435
      dx2y2   :     0.019426
      dxy     :     0.026677
 42 H s       :     0.624877  s :     0.624877
      pz      :     0.166413  p :     0.488825
      px      :     0.190202
      py      :     0.132209
      dz2     :     0.023728  d :     0.108245
      dxz     :     0.026246
      dyz     :     0.015728
      dx2y2   :     0.019584
      dxy     :     0.022959
 43 O s       :     3.250636  s :     3.250636
      pz      :     1.372334  p :     4.551825
      px      :     1.545838
      py      :     1.633653
      dz2     :     0.016927  d :     0.054055
      dxz     :     0.010881
      dyz     :     0.015662
      dx2y2   :     0.004970
      dxy     :     0.005616
      f0      :     0.003631  f :     0.017670
      f+1     :     0.001065
      f-1     :     0.005194
      f+2     :     0.001434
      f-2     :     0.003604
      f+3     :     0.000241
      f-3     :     0.002500
 44 H s       :     0.628295  s :     0.628295
      pz      :     0.159477  p :     0.392213
      px      :     0.100782
      py      :     0.131954
      dz2     :     0.028659  d :     0.095819
      dxz     :     0.026211
      dyz     :     0.029744
      dx2y2   :     0.006243
      dxy     :     0.004962
 45 H s       :     0.595908  s :     0.595908
      pz      :     0.084483  p :     0.345603
      px      :     0.145734
      py      :     0.115386
      dz2     :     0.015700  d :     0.089154
      dxz     :     0.017539
      dyz     :     0.010372
      dx2y2   :     0.023234
      dxy     :     0.022309
 46 O s       :     3.270908  s :     3.270908
      pz      :     1.409688  p :     4.539684
      px      :     1.652844
      py      :     1.477153
      dz2     :     0.028826  d :     0.062300
      dxz     :     0.008429
      dyz     :     0.007957
      dx2y2   :     0.006514
      dxy     :     0.010574
      f0      :     0.005759  f :     0.018093
      f+1     :     0.003482
      f-1     :     0.003299
      f+2     :     0.000452
      f-2     :     0.001010
      f+3     :     0.003447
      f-3     :     0.000645
 47 H s       :     0.604796  s :     0.604796
      pz      :     0.204796  p :     0.426047
      px      :     0.123041
      py      :     0.098210
      dz2     :     0.030337  d :     0.095623
      dxz     :     0.032311
      dyz     :     0.029004
      dx2y2   :     0.002365
      dxy     :     0.001605
 48 H s       :     0.593112  s :     0.593112
      pz      :     0.074174  p :     0.328397
      px      :     0.109054
      py      :     0.145170
      dz2     :     0.010874  d :     0.082957
      dxz     :     0.004633
      dyz     :     0.017789
      dx2y2   :     0.024414
      dxy     :     0.025247
 49 O s       :     3.203844  s :     3.203844
      pz      :     1.656825  p :     4.511495
      px      :     1.582240
      py      :     1.272430
      dz2     :     0.013550  d :     0.069485
      dxz     :     0.001790
      dyz     :     0.007487
      dx2y2   :     0.010939
      dxy     :     0.035719
      f0      :     0.001438  f :     0.015676
      f+1     :     0.000916
      f-1     :     0.001807
      f+2     :     0.000829
      f-2     :     0.002365
      f+3     :     0.007143
      f-3     :     0.001176
 50 H s       :     0.595911  s :     0.595911
      pz      :     0.114310  p :     0.430249
      px      :     0.151327
      py      :     0.164612
      dz2     :     0.009660  d :     0.098315
      dxz     :     0.010846
      dyz     :     0.025197
      dx2y2   :     0.025002
      dxy     :     0.027609
 51 H s       :     0.619757  s :     0.619757
      pz      :     0.110235  p :     0.356875
      px      :     0.123346
      py      :     0.123294
      dz2     :     0.010321  d :     0.092117
      dxz     :     0.008766
      dyz     :     0.023698
      dx2y2   :     0.022497
      dxy     :     0.026834
 52 O s       :     3.212973  s :     3.212973
      pz      :     1.488585  p :     4.514840
      px      :     1.385623
      py      :     1.640632
      dz2     :     0.021977  d :     0.069585
      dxz     :     0.021206
      dyz     :     0.002739
      dx2y2   :     0.010678
      dxy     :     0.012986
      f0      :     0.004969  f :     0.018358
      f+1     :     0.006221
      f-1     :     0.000745
      f+2     :     0.001030
      f-2     :     0.001375
      f+3     :     0.000715
      f-3     :     0.003303
 53 H s       :     0.605346  s :     0.605346
      pz      :     0.203972  p :     0.434261
      px      :     0.117114
      py      :     0.113175
      dz2     :     0.036217  d :     0.100904
      dxz     :     0.023726
      dyz     :     0.029202
      dx2y2   :     0.005041
      dxy     :     0.006717
 54 H s       :     0.626564  s :     0.626564
      pz      :     0.100744  p :     0.378876
      px      :     0.149938
      py      :     0.128194
      dz2     :     0.008104  d :     0.098985
      dxz     :     0.026551
      dyz     :     0.006208
      dx2y2   :     0.029454
      dxy     :     0.028668
 55 O s       :     3.213794  s :     3.213794
      pz      :     1.566854  p :     4.520845
      px      :     1.460450
      py      :     1.493541
      dz2     :     0.009900  d :     0.068738
      dxz     :     0.019609
      dyz     :     0.003106
      dx2y2   :     0.019661
      dxy     :     0.016462
      f0      :     0.000280  f :     0.016901
      f+1     :     0.003103
      f-1     :     0.002248
      f+2     :     0.004035
      f-2     :     0.001311
      f+3     :     0.004207
      f-3     :     0.001717
 56 H s       :     0.620304  s :     0.620304
      pz      :     0.113824  p :     0.479713
      px      :     0.123033
      py      :     0.242856
      dz2     :     0.008469  d :     0.105710
      dxz     :     0.006494
      dyz     :     0.029668
      dx2y2   :     0.033553
      dxy     :     0.027525
 57 H s       :     0.613981  s :     0.613981
      pz      :     0.137507  p :     0.352201
      px      :     0.129387
      py      :     0.085307
      dz2     :     0.025107  d :     0.091424
      dxz     :     0.024138
      dyz     :     0.011998
      dx2y2   :     0.014335
      dxy     :     0.015848
 58 O s       :     3.179422  s :     3.179422
      pz      :     1.354034  p :     4.380957
      px      :     1.542429
      py      :     1.484495
      dz2     :     0.012338  d :     0.094494
      dxz     :     0.019005
      dyz     :     0.027575
      dx2y2   :     0.015208
      dxy     :     0.020367
      f0      :     0.002226  f :     0.020957
      f+1     :     0.003089
      f-1     :     0.003016
      f+2     :     0.004737
      f-2     :     0.003638
      f+3     :     0.000526
      f-3     :     0.003725
 59 H s       :     0.608746  s :     0.608746
      pz      :     0.106165  p :     0.358322
      px      :     0.098305
      py      :     0.153852
      dz2     :     0.021885  d :     0.095957
      dxz     :     0.013658
      dyz     :     0.023661
      dx2y2   :     0.017921
      dxy     :     0.018832
 60 H s       :     0.611061  s :     0.611061
      pz      :     0.133356  p :     0.373786
      px      :     0.131055
      py      :     0.109375
      dz2     :     0.027360  d :     0.100871
      dxz     :     0.024871
      dyz     :     0.024850
      dx2y2   :     0.012559
      dxy     :     0.011231
 61 O s       :     3.177280  s :     3.177280
      pz      :     1.591648  p :     4.427120
      px      :     1.466408
      py      :     1.369064
      dz2     :     0.010392  d :     0.101708
      dxz     :     0.018865
      dyz     :     0.025846
      dx2y2   :     0.025042
      dxy     :     0.021564
      f0      :     0.002348  f :     0.017023
      f+1     :     0.000994
      f-1     :     0.000456
      f+2     :     0.004871
      f-2     :     0.003185
      f+3     :     0.000141
      f-3     :     0.005026
 62 H s       :     0.602988  s :     0.602988
      pz      :     0.141824  p :     0.463141
      px      :     0.091157
      py      :     0.230160
      dz2     :     0.017472  d :     0.098698
      dxz     :     0.005809
      dyz     :     0.029651
      dx2y2   :     0.021472
      dxy     :     0.024293
 63 H s       :     0.621508  s :     0.621508
      pz      :     0.113932  p :     0.364338
      px      :     0.153411
      py      :     0.096994
      dz2     :     0.011272  d :     0.095827
      dxz     :     0.022063
      dyz     :     0.011835
      dx2y2   :     0.029957
      dxy     :     0.020700
 64 O s       :     3.210336  s :     3.210336
      pz      :     1.540737  p :     4.488303
      px      :     1.603851
      py      :     1.343715
      dz2     :     0.012019  d :     0.076197
      dxz     :     0.015829
      dyz     :     0.019082
      dx2y2   :     0.016464
      dxy     :     0.012803
      f0      :     0.000358  f :     0.015116
      f+1     :     0.001802
      f-1     :     0.004241
      f+2     :     0.001292
      f-2     :     0.002980
      f+3     :     0.003694
      f-3     :     0.000749
 65 H s       :     0.609731  s :     0.609731
      pz      :     0.149981  p :     0.353410
      px      :     0.108901
      py      :     0.094528
      dz2     :     0.027861  d :     0.092124
      dxz     :     0.019012
      dyz     :     0.020230
      dx2y2   :     0.011482
      dxy     :     0.013539
 66 H s       :     0.622096  s :     0.622096
      pz      :     0.094056  p :     0.370204
      px      :     0.118338
      py      :     0.157810
      dz2     :     0.008537  d :     0.097392
      dxz     :     0.003115
      dyz     :     0.027278
      dx2y2   :     0.026733
      dxy     :     0.031729
 67 O s       :     3.180423  s :     3.180423
      pz      :     1.450767  p :     4.447458
      px      :     1.381203
      py      :     1.615487
      dz2     :     0.022095  d :     0.080889
      dxz     :     0.011276
      dyz     :     0.019561
      dx2y2   :     0.018848
      dxy     :     0.009109
      f0      :     0.004602  f :     0.018936
      f+1     :     0.005118
      f-1     :     0.002204
      f+2     :     0.001917
      f-2     :     0.000784
      f+3     :     0.002472
      f-3     :     0.001840
 68 H s       :     0.607307  s :     0.607307
      pz      :     0.173686  p :     0.372148
      px      :     0.085298
      py      :     0.113164
      dz2     :     0.035207  d :     0.099666
      dxz     :     0.023908
      dyz     :     0.030416
      dx2y2   :     0.005480
      dxy     :     0.004655
 69 H s       :     0.623424  s :     0.623424
      pz      :     0.104226  p :     0.429643
      px      :     0.197842
      py      :     0.127575
      dz2     :     0.008066  d :     0.106305
      dxz     :     0.032870
      dyz     :     0.002897
      dx2y2   :     0.027844
      dxy     :     0.034628
 70 O s       :     3.145776  s :     3.145776
      pz      :     1.469935  p :     4.382706
      px      :     1.390540
      py      :     1.522231
      dz2     :     0.023403  d :     0.101011
      dxz     :     0.012269
      dyz     :     0.020075
      dx2y2   :     0.030002
      dxy     :     0.015262
      f0      :     0.001971  f :     0.020478
      f+1     :     0.003223
      f-1     :     0.004704
      f+2     :     0.004055
      f-2     :     0.000414
      f+3     :     0.002454
      f-3     :     0.003657
 71 H s       :     0.629180  s :     0.629180
      pz      :     0.186416  p :     0.420386
      px      :     0.096497
      py      :     0.137472
      dz2     :     0.037853  d :     0.110094
      dxz     :     0.023831
      dyz     :     0.028223
      dx2y2   :     0.009975
      dxy     :     0.010212
 72 H s       :     0.631631  s :     0.631631
      pz      :     0.097222  p :     0.382403
      px      :     0.169680
      py      :     0.115501
      dz2     :     0.009078  d :     0.103260
      dxz     :     0.026391
      dyz     :     0.006101
      dx2y2   :     0.032940
      dxy     :     0.028749
 73 O s       :     3.205879  s :     3.205879
      pz      :     1.654587  p :     4.481145
      px      :     1.538946
      py      :     1.287612
      dz2     :     0.013727  d :     0.067803
      dxz     :     0.004206
      dyz     :     0.005190
      dx2y2   :     0.012680
      dxy     :     0.031999
      f0      :     0.002222  f :     0.018169
      f+1     :     0.001028
      f-1     :     0.001041
      f+2     :     0.000753
      f-2     :     0.002955
      f+3     :     0.006245
      f-3     :     0.003925
 74 H s       :     0.637069  s :     0.637069
      pz      :     0.125338  p :     0.399374
      px      :     0.133272
      py      :     0.140764
      dz2     :     0.010094  d :     0.106421
      dxz     :     0.007559
      dyz     :     0.030611
      dx2y2   :     0.025935
      dxy     :     0.032222
 75 H s       :     0.623537  s :     0.623537
      pz      :     0.120036  p :     0.378661
      px      :     0.155609
      py      :     0.103016
      dz2     :     0.012699  d :     0.098593
      dxz     :     0.018562
      dyz     :     0.015968
      dx2y2   :     0.028690
      dxy     :     0.022674
 76 O s       :     3.172118  s :     3.172118
      pz      :     1.360521  p :     4.411633
      px      :     1.603270
      py      :     1.447841
      dz2     :     0.010277  d :     0.089249
      dxz     :     0.010212
      dyz     :     0.041082
      dx2y2   :     0.020465
      dxy     :     0.007213
      f0      :     0.002728  f :     0.021185
      f+1     :     0.001132
      f-1     :     0.004330
      f+2     :     0.005855
      f-2     :     0.003557
      f+3     :     0.001072
      f-3     :     0.002511
 77 H s       :     0.618496  s :     0.618496
      pz      :     0.130342  p :     0.380347
      px      :     0.127622
      py      :     0.122383
      dz2     :     0.027545  d :     0.102160
      dxz     :     0.022403
      dyz     :     0.025601
      dx2y2   :     0.013072
      dxy     :     0.013539
 78 H s       :     0.622009  s :     0.622009
      pz      :     0.124964  p :     0.395287
      px      :     0.112203
      py      :     0.158120
      dz2     :     0.023839  d :     0.100651
      dxz     :     0.014510
      dyz     :     0.024427
      dx2y2   :     0.017976
      dxy     :     0.019897
 79 O s       :     3.185729  s :     3.185729
      pz      :     1.506304  p :     4.447378
      px      :     1.478140
      py      :     1.462933
      dz2     :     0.016504  d :     0.078203
      dxz     :     0.004790
      dyz     :     0.024223
      dx2y2   :     0.010255
      dxy     :     0.022431
      f0      :     0.002609  f :     0.019450
      f+1     :     0.001536
      f-1     :     0.005622
      f+2     :     0.002061
      f-2     :     0.002989
      f+3     :     0.000593
      f-3     :     0.004040
 80 H s       :     0.619329  s :     0.619329
      pz      :     0.117082  p :     0.399516
      px      :     0.157671
      py      :     0.124762
      dz2     :     0.010049  d :     0.108703
      dxz     :     0.022445
      dyz     :     0.016096
      dx2y2   :     0.036845
      dxy     :     0.023269
 81 H s       :     0.612225  s :     0.612225
      pz      :     0.179121  p :     0.400678
      px      :     0.095709
      py      :     0.125848
      dz2     :     0.033141  d :     0.098240
      dxz     :     0.021076
      dyz     :     0.024654
      dx2y2   :     0.008883
      dxy     :     0.010486
 82 O s       :     3.214986  s :     3.214986
      pz      :     1.590220  p :     4.549944
      px      :     1.627769
      py      :     1.331956
      dz2     :     0.009286  d :     0.065721
      dxz     :     0.014955
      dyz     :     0.009989
      dx2y2   :     0.023689
      dxy     :     0.007803
      f0      :     0.000216  f :     0.013879
      f+1     :     0.001820
      f-1     :     0.003058
      f+2     :     0.001085
      f-2     :     0.003254
      f+3     :     0.000826
      f-3     :     0.003621
 83 H s       :     0.597404  s :     0.597404
      pz      :     0.177695  p :     0.435105
      px      :     0.165988
      py      :     0.091423
      dz2     :     0.025546  d :     0.094390
      dxz     :     0.021225
      dyz     :     0.016224
      dx2y2   :     0.017404
      dxy     :     0.013991
 84 H s       :     0.620872  s :     0.620872
      pz      :     0.093032  p :     0.356126
      px      :     0.098100
      py      :     0.164994
      dz2     :     0.008209  d :     0.090879
      dxz     :     0.000100
      dyz     :     0.028627
      dx2y2   :     0.024110
      dxy     :     0.029833
 85 O s       :     3.224338  s :     3.224338
      pz      :     1.367421  p :     4.499968
      px      :     1.591383
      py      :     1.541164
      dz2     :     0.010605  d :     0.072476
      dxz     :     0.024685
      dyz     :     0.017410
      dx2y2   :     0.009837
      dxy     :     0.009939
      f0      :     0.002030  f :     0.017058
      f+1     :     0.004875
      f-1     :     0.000573
      f+2     :     0.003373
      f-2     :     0.003927
      f+3     :     0.002079
      f-3     :     0.000202
 86 H s       :     0.601886  s :     0.601886
      pz      :     0.099141  p :     0.347469
      px      :     0.113047
      py      :     0.135281
      dz2     :     0.019588  d :     0.090972
      dxz     :     0.015869
      dyz     :     0.019086
      dx2y2   :     0.019210
      dxy     :     0.017218
 87 H s       :     0.612917  s :     0.612917
      pz      :     0.139097  p :     0.386781
      px      :     0.148038
      py      :     0.099646
      dz2     :     0.027404  d :     0.098324
      dxz     :     0.027230
      dyz     :     0.021175
      dx2y2   :     0.011602
      dxy     :     0.010913
 88 O s       :     3.216456  s :     3.216456
      pz      :     1.445542  p :     4.491262
      px      :     1.555156
      py      :     1.490564
      dz2     :     0.026215  d :     0.075394
      dxz     :     0.011358
      dyz     :     0.010214
      dx2y2   :     0.010018
      dxy     :     0.017590
      f0      :     0.005205  f :     0.016540
      f+1     :     0.002126
      f-1     :     0.003352
      f+2     :     0.000715
      f-2     :     0.000381
      f+3     :     0.003815
      f-3     :     0.000946
 89 H s       :     0.604741  s :     0.604741
      pz      :     0.167938  p :     0.341528
      px      :     0.091112
      py      :     0.082478
      dz2     :     0.033494  d :     0.089352
      dxz     :     0.026357
      dyz     :     0.023825
      dx2y2   :     0.002897
      dxy     :     0.002779
 90 H s       :     0.619549  s :     0.619549
      pz      :     0.084445  p :     0.368743
      px      :     0.129257
      py      :     0.155041
      dz2     :     0.008647  d :     0.097604
      dxz     :     0.009172
      dyz     :     0.018954
      dx2y2   :     0.034393
      dxy     :     0.026439
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543 Q 
544 Q 
545 Q 
546 Q 
547 Q 
548 Q 
549 Q 
550 Q 
551 Q 
552 Q 
553 Q 
554 Q 
555 Q 
556 Q 
557 Q 
558 Q 
559 Q 
560 Q 
561 Q 
562 Q 
563 Q 
564 Q 
565 Q 
566 Q 
567 Q 
568 Q 
569 Q 
570 Q 
571 Q 
572 Q 
573 Q 
574 Q 
575 Q 
576 Q 
577 Q 
578 Q 
579 Q 
580 Q 
581 Q 
582 Q 
583 Q 
584 Q 
585 Q 
586 Q 
587 Q 
588 Q 
589 Q 
590 Q 
591 Q 
592 Q 
593 Q 
594 Q 
595 Q 
596 Q 
597 Q 
598 Q 
599 Q 
600 Q 
601 Q 
602 Q 
603 Q 
604 Q 
605 Q 
606 Q 
607 Q 
608 Q 
609 Q 
610 Q 
611 Q 
612 Q 
613 Q 
614 Q 
615 Q 
616 Q 
617 Q 
618 Q 
619 Q 
620 Q 
621 Q 
622 Q 
623 Q 
624 Q 
625 Q 
626 Q 
627 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      6.3038     6.0000    -0.3038     3.6578     3.6578    -0.0000
  1 H      0.8361     1.0000     0.1639     0.9875     0.9875    -0.0000
  2 H      0.8350     1.0000     0.1650     1.0096     1.0096    -0.0000
  3 C      5.8778     6.0000     0.1222     3.2102     3.2102    -0.0000
  4 H      0.8799     1.0000     0.1201     0.9728     0.9728    -0.0000
  5 H      0.8591     1.0000     0.1409     1.0283     1.0283    -0.0000
  6 C      6.1878     6.0000    -0.1878     3.6645     3.6645    -0.0000
  7 H      0.8274     1.0000     0.1726     1.0008     1.0008    -0.0000
  8 H      0.8576     1.0000     0.1424     1.0109     1.0109    -0.0000
  9 C      6.3097     6.0000    -0.3097     3.5790     3.5790    -0.0000
 10 H      0.7922     1.0000     0.2078     0.9331     0.9331     0.0000
 11 H      0.7649     1.0000     0.2351     0.9340     0.9340    -0.0000
 12 O      8.5413     8.0000    -0.5413     1.9108     1.9108    -0.0000
 13 H      0.8042     1.0000     0.1958     1.0086     1.0086     0.0000
 14 O      8.5626     8.0000    -0.5626     1.8688     1.8688    -0.0000
 15 H      0.8265     1.0000     0.1735     1.0379     1.0379    -0.0000
 16 O      8.5106     8.0000    -0.5106     1.9252     1.9252    -0.0000
 17 H      0.8385     1.0000     0.1615     1.0354     1.0354    -0.0000
 18 H      0.6567     1.0000     0.3433     0.9272     0.9272    -0.0000
 19 O      8.5301     8.0000    -0.5301     2.0204     2.0204    -0.0000
 20 H      0.6801     1.0000     0.3199     0.9332     0.9332    -0.0000
 21 H      0.7935     1.0000     0.2065     1.0225     1.0225    -0.0000
 22 O      8.5325     8.0000    -0.5325     1.9681     1.9681    -0.0000
 23 H      0.7351     1.0000     0.2649     0.9634     0.9634    -0.0000
 24 H      0.7352     1.0000     0.2648     0.9656     0.9656    -0.0000
 25 O      8.5944     8.0000    -0.5944     1.9169     1.9169    -0.0000
 26 H      0.7300     1.0000     0.2700     0.9406     0.9406     0.0000
 27 H      0.7296     1.0000     0.2704     0.9637     0.9637    -0.0000
 28 O      8.5239     8.0000    -0.5239     2.1660     2.1660     0.0000
 29 H      0.7113     1.0000     0.2887     0.9258     0.9258     0.0000
 30 H      0.7959     1.0000     0.2041     0.9998     0.9998    -0.0000
 31 O      8.5272     8.0000    -0.5272     2.0015     2.0015    -0.0000
 32 H      0.7618     1.0000     0.2382     0.9965     0.9965     0.0000
 33 H      0.7476     1.0000     0.2524     0.9924     0.9924     0.0000
 34 O      8.4948     8.0000    -0.4948     1.9219     1.9219     0.0000
 35 H      0.7731     1.0000     0.2269     0.9799     0.9799    -0.0000
 36 H      0.6950     1.0000     0.3050     0.9235     0.9235     0.0000
 37 O      8.5255     8.0000    -0.5255     1.9007     1.9007     0.0000
 38 H      0.7600     1.0000     0.2400     0.9899     0.9899     0.0000
 39 H      0.7067     1.0000     0.2933     0.9571     0.9571     0.0000
 40 O      8.6334     8.0000    -0.6334     1.8109     1.8109    -0.0000
 41 H      0.6952     1.0000     0.3048     0.9686     0.9686     0.0000
 42 H      0.7112     1.0000     0.2888     0.9723     0.9723    -0.0000
 43 O      8.6157     8.0000    -0.6157     1.8123     1.8123     0.0000
 44 H      0.7329     1.0000     0.2671     0.9776     0.9776     0.0000
 45 H      0.6550     1.0000     0.3450     0.9015     0.9015     0.0000
 46 O      8.6436     8.0000    -0.6436     1.8272     1.8272     0.0000
 47 H      0.7173     1.0000     0.2827     0.9357     0.9357     0.0000
 48 H      0.6514     1.0000     0.3486     0.9256     0.9256     0.0000
 49 O      8.6359     8.0000    -0.6359     1.7691     1.7691    -0.0000
 50 H      0.6927     1.0000     0.3073     0.9269     0.9269    -0.0000
 51 H      0.6782     1.0000     0.3218     0.9158     0.9158     0.0000
 52 O      8.5608     8.0000    -0.5608     1.8562     1.8562     0.0000
 53 H      0.7041     1.0000     0.2959     0.9283     0.9283     0.0000
 54 H      0.7409     1.0000     0.2591     0.9803     0.9803     0.0000
 55 O      8.6314     8.0000    -0.6314     1.8058     1.8058    -0.0000
 56 H      0.7180     1.0000     0.2820     0.9927     0.9927     0.0000
 57 H      0.6683     1.0000     0.3317     0.9209     0.9209     0.0000
 58 O      8.5536     8.0000    -0.5536     1.9786     1.9786    -0.0000
 59 H      0.7024     1.0000     0.2976     0.9373     0.9373    -0.0000
 60 H      0.6809     1.0000     0.3191     0.9278     0.9278     0.0000
 61 O      8.6034     8.0000    -0.6034     1.8577     1.8577    -0.0000
 62 H      0.6815     1.0000     0.3185     0.9224     0.9224     0.0000
 63 H      0.7113     1.0000     0.2887     0.9444     0.9444    -0.0000
 64 O      8.6483     8.0000    -0.6483     1.8928     1.8928     0.0000
 65 H      0.6159     1.0000     0.3841     0.8518     0.8518    -0.0000
 66 H      0.6931     1.0000     0.3069     0.9506     0.9506     0.0000
 67 O      8.5417     8.0000    -0.5417     1.8448     1.8448    -0.0000
 68 H      0.6702     1.0000     0.3298     0.9200     0.9200    -0.0000
 69 H      0.7800     1.0000     0.2200     0.9562     0.9562     0.0000
 70 O      8.4298     8.0000    -0.4298     1.9903     1.9903    -0.0000
 71 H      0.7451     1.0000     0.2549     0.9805     0.9805    -0.0000
 72 H      0.7908     1.0000     0.2092     0.9751     0.9751    -0.0000
 73 O      8.4652     8.0000    -0.4652     1.9612     1.9612    -0.0000
 74 H      0.7808     1.0000     0.2192     0.9970     0.9970    -0.0000
 75 H      0.7458     1.0000     0.2542     0.9981     0.9981    -0.0000
 76 O      8.5020     8.0000    -0.5020     1.9152     1.9152    -0.0000
 77 H      0.7080     1.0000     0.2920     0.9573     0.9573    -0.0000
 78 H      0.7554     1.0000     0.2446     0.9759     0.9759     0.0000
 79 O      8.5711     8.0000    -0.5711     1.9252     1.9252     0.0000
 80 H      0.7168     1.0000     0.2832     0.9722     0.9722    -0.0000
 81 H      0.7120     1.0000     0.2880     0.9488     0.9488    -0.0000
 82 O      8.6476     8.0000    -0.6476     1.8116     1.8116    -0.0000
 83 H      0.6679     1.0000     0.3321     0.9462     0.9462     0.0000
 84 H      0.6721     1.0000     0.3279     0.9333     0.9333     0.0000
 85 O      8.6542     8.0000    -0.6542     1.7879     1.7879     0.0000
 86 H      0.6156     1.0000     0.3844     0.8733     0.8733     0.0000
 87 H      0.7331     1.0000     0.2669     0.9925     0.9925     0.0000
 88 O      8.5947     8.0000    -0.5947     1.9316     1.9316    -0.0000
 89 H      0.6695     1.0000     0.3305     0.9398     0.9398    -0.0000
 90 H      0.6994     1.0000     0.3006     0.9657     0.9657     0.0000
 91 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 92 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 93 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 94 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 95 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 96 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
 97 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 98 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
 99 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
100 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
101 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
102 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
103 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
104 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
105 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
106 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
107 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
108 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     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
156 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
157 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
158 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
159 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
160 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
161 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
162 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
163 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
164 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
165 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
166 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
167 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
168 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
169 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
170 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
171 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
172 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
173 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
174 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
175 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
176 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
177 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
178 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
179 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
180 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
181 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
182 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
183 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
184 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
185 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
186 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
187 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
188 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
189 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
190 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
191 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
192 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
193 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
194 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
195 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
196 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
197 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
198 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
199 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
200 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
201 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
202 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
203 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
204 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
205 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
206 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
207 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
208 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
209 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
210 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
211 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
212 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
213 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
214 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
215 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
216 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
217 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
218 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
219 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
220 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
221 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
222 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
223 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
224 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
225 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
226 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
227 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
228 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
229 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
230 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
231 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
232 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
233 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
234 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
235 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
236 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
237 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
238 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
239 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
240 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
241 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
242 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
243 Q      0.0000    -1.3290    -1.3290     0.0000     0.0000     0.0000
244 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
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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
625 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
626 Q      0.0000     0.6645     0.6645     0.0000     0.0000     0.0000
627 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 ) :   1.0688 B(  0-C ,  2-H ) :   1.0406 B(  0-C ,  3-C ) :   0.7020 
B(  0-C , 14-O ) :   0.6895 B(  3-C ,  4-H ) :   0.9506 B(  3-C ,  5-H ) :   1.0258 
B(  3-C ,  6-C ) :   0.8139 B(  3-C , 61-O ) :  -0.1059 B(  6-C ,  7-H ) :   0.9930 
B(  6-C ,  8-H ) :   1.0513 B(  6-C ,  9-C ) :   0.7252 B(  9-C , 10-H ) :   1.0197 
B(  9-C , 11-H ) :   0.9685 B(  9-C , 12-O ) :   0.8630 B( 12-O , 13-H ) :   0.9849 
B( 14-O , 15-H ) :   0.9518 B( 16-O , 17-H ) :   1.0140 B( 16-O , 18-H ) :   0.8461 
B( 19-O , 20-H ) :   0.9247 B( 19-O , 21-H ) :   0.9601 B( 22-O , 23-H ) :   0.9403 
B( 22-O , 24-H ) :   0.9147 B( 25-O , 26-H ) :   0.9264 B( 25-O , 27-H ) :   0.9287 
B( 28-O , 29-H ) :   0.9455 B( 28-O , 30-H ) :   0.9542 B( 31-O , 32-H ) :   0.9594 
B( 31-O , 33-H ) :   0.9431 B( 34-O , 35-H ) :   0.9641 B( 34-O , 36-H ) :   0.9110 
B( 37-O , 38-H ) :   0.9723 B( 37-O , 39-H ) :   0.8715 B( 40-O , 41-H ) :   0.8854 
B( 40-O , 42-H ) :   0.9109 B( 43-O , 44-H ) :   0.9162 B( 43-O , 45-H ) :   0.8901 
B( 46-O , 47-H ) :   0.8938 B( 46-O , 48-H ) :   0.9081 B( 49-O , 50-H ) :   0.8488 
B( 49-O , 51-H ) :   0.8994 B( 52-O , 53-H ) :   0.8792 B( 52-O , 54-H ) :   0.9697 
B( 55-O , 56-H ) :   0.8920 B( 55-O , 57-H ) :   0.9069 B( 58-O , 59-H ) :   0.9297 
B( 58-O , 60-H ) :   0.9257 B( 61-O , 62-H ) :   0.8898 B( 61-O , 63-H ) :   0.9378 
B( 64-O , 65-H ) :   0.8566 B( 64-O , 66-H ) :   0.9411 B( 67-O , 68-H ) :   0.9028 
B( 67-O , 69-H ) :   0.9222 B( 70-O , 71-H ) :   0.9641 B( 70-O , 72-H ) :   0.9537 
B( 73-O , 74-H ) :   0.9819 B( 73-O , 75-H ) :   0.9546 B( 76-O , 77-H ) :   0.9423 
B( 76-O , 78-H ) :   0.9363 B( 79-O , 80-H ) :   0.9635 B( 79-O , 81-H ) :   0.9157 
B( 82-O , 83-H ) :   0.8545 B( 82-O , 84-H ) :   0.9110 B( 85-O , 86-H ) :   0.8643 
B( 85-O , 87-H ) :   0.9061 B( 88-O , 89-H ) :   0.9272 B( 88-O , 90-H ) :   0.9500 


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

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

Total SCF time: 0 days 0 hours 7 min 14 sec 

Total time                  ....     434.885 sec
Sum of individual times     ....     421.537 sec  ( 96.9%)

Fock matrix formation       ....     371.572 sec  ( 85.4%)
  Split-RI-J                ....      31.374 sec  (  8.4% of F)
  Chain of spheres X        ....     311.261 sec  ( 83.8% of F)
  XC integration            ....      23.259 sec  (  6.3% of F)
    Basis function eval.    ....       4.437 sec  ( 19.1% of XC)
    Density eval.           ....       9.304 sec  ( 40.0% of XC)
    XC-Functional eval.     ....       0.236 sec  (  1.0% of XC)
    XC-Potential eval.      ....       6.605 sec  ( 28.4% of XC)
Diagonalization             ....       8.087 sec  (  1.9%)
Density matrix formation    ....       1.316 sec  (  0.3%)
Population analysis         ....       2.511 sec  (  0.6%)
Initial guess               ....       4.131 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       8.727 sec  (  2.0%)
SOSCF solution              ....       6.939 sec  (  1.6%)
Grid generation             ....      18.254 sec  (  4.2%)

Maximum memory used throughout the entire SCF-calculation: 840.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -2393.705641852361
-------------------------   --------------------



           ************************************************************
           *        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                  ...  628
Basis set dimensions             ... 2266
Integral neglect threshold       ... 2.5e-11
Integral primitive cutoff        ... 2.5e-12
SHARK Integral package           ... ON

Nuc. rep. gradient       (SHARK) ... done (  0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 21.6 sec)
RI-J gradient            (SHARK) ... done (  7.8 sec)
COSX-gradient                    ... done ( 86.6 sec)
Exchange-correlation gradient    ... done

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

WARNING: THERE ARE 1611 FIXED CARTESIAN COORDINATES
   1   C   :    0.003222902   -0.011652926    0.034522070
   2   H   :    0.002537358   -0.002394091   -0.020773385
   3   H   :    0.025590724   -0.008115184   -0.008757581
   4   C   :    0.043419989   -0.007592092   -0.048653794
   5   H   :    0.002108779    0.003586039    0.005674238
   6   H   :   -0.024891421   -0.007485916    0.031659561
   7   C   :   -0.050530332    0.000343759    0.012487555
   8   H   :    0.018080760    0.010003864   -0.007018103
   9   H   :    0.011700062   -0.002913047   -0.003642673
  10   C   :   -0.005111325   -0.031376834    0.015492687
  11   H   :   -0.007306114    0.007196369   -0.003755939
  12   H   :    0.014218861    0.014629726    0.001694111
  13   O   :    0.007156484    0.034862003   -0.023814066
  14   H   :   -0.011665076   -0.009707493    0.014513803
  15   O   :   -0.029893994    0.009347138    0.001631408
  16   H   :    0.003487044   -0.006428000   -0.000073888
  17   O   :    0.078350807    0.022110751    0.008210951
  18   H   :   -0.046430218   -0.043313016   -0.019628835
  19   H   :   -0.035182994    0.014083783    0.013265253
  20   O   :   -0.022204418   -0.027427355    0.005574701
  21   H   :    0.006024578    0.024756989   -0.000312788
  22   H   :    0.012567488    0.003044912   -0.003911380
  23   O   :   -0.001377636   -0.007488402    0.008904788
  24   H   :    0.007652567    0.019582346   -0.020080332
  25   H   :   -0.004921683   -0.016004387    0.011752013
  26   O   :   -0.019915885    0.017498791   -0.010232018
  27   H   :    0.013394347   -0.009858365    0.004995610
  28   H   :    0.003347701    0.001306197   -0.000799054
  29   O   :   -0.003212791   -0.032263831   -0.010325540
  30   H   :    0.021193541    0.022674955    0.023462442
  31   H   :   -0.013578787    0.012134863   -0.013627381
  32   O   :    0.000888921    0.010703096   -0.005826493
  33   H   :   -0.000875705   -0.011628290    0.008097828
  34   H   :   -0.001039625    0.002258602   -0.008597837
  35   O   :    0.010317734    0.020475431   -0.011699776
  36   H   :   -0.005240599   -0.001252637    0.007766026
  37   H   :    0.002245788   -0.013341894    0.006573149
  38   O   :   -0.004953839    0.012825624   -0.041676572
  39   H   :   -0.010001458    0.002793337    0.027384540
  40   H   :    0.007471412   -0.003617353    0.011143055
  41   O   :   -0.034662833    0.013110311   -0.031964844
  42   H   :    0.023652232   -0.003132466   -0.003653456
  43   H   :    0.012832077   -0.010356790    0.018296444
  44   O   :    0.020053419    0.021041569   -0.000021596
  45   H   :   -0.006220742   -0.005645323   -0.004167790
  46   H   :   -0.010880691   -0.014635597   -0.005875084
  47   O   :    0.032854947   -0.051470726   -0.005848478
  48   H   :   -0.012316535    0.019976607    0.006919728
  49   H   :   -0.021400576    0.030214075    0.016914034
  50   O   :    0.007112132    0.026664995   -0.001547537
  51   H   :   -0.007255052    0.010561729   -0.002275626
  52   H   :    0.000087866   -0.016731397    0.001036410
  53   O   :    0.014456471    0.006955463    0.007872015
  54   H   :   -0.016683576   -0.009567114   -0.000174602
  55   H   :    0.007285193    0.004252620    0.005814550
  56   O   :    0.027686616   -0.033087824    0.020262857
  57   H   :   -0.016252764    0.024165104   -0.001458856
  58   H   :   -0.009339716   -0.004395658   -0.011573117
  59   O   :    0.005915848   -0.008522614   -0.010515802
  60   H   :   -0.011731216    0.002601447   -0.008546486
  61   H   :    0.012273440   -0.006953584    0.018517290
  62   O   :   -0.004659896    0.013880130   -0.004028007
  63   H   :   -0.006523848   -0.003607581    0.003284696
  64   H   :    0.008226641   -0.001026958    0.003894425
  65   O   :    0.002435657   -0.021933783    0.002626707
  66   H   :   -0.013734328    0.017341495   -0.006924375
  67   H   :   -0.002344870   -0.002083129    0.004788636
  68   O   :    0.022731312    0.009955255    0.003265028
  69   H   :    0.010016279    0.001140869   -0.020415701
  70   H   :   -0.025152134   -0.007667120    0.005943611
  71   O   :   -0.004466875   -0.014269586   -0.033523446
  72   H   :    0.001322809    0.027295949    0.037311508
  73   H   :    0.011061196   -0.007496834   -0.002049701
  74   O   :    0.005114002   -0.018295876   -0.011941399
  75   H   :   -0.006248957    0.025030588    0.000438111
  76   H   :    0.002186272   -0.003589884   -0.005021072
  77   O   :   -0.002727782    0.000079776   -0.004354335
  78   H   :    0.006572700   -0.002007120    0.023932508
  79   H   :   -0.005107165   -0.002442186   -0.011541202
  80   O   :    0.020202258   -0.027923700   -0.001543309
  81   H   :   -0.031468823    0.034563323    0.001791478
  82   H   :    0.011919305   -0.012069229    0.004159185
  83   O   :   -0.015266621    0.011604403    0.015393570
  84   H   :   -0.002892012    0.022360874    0.006425821
  85   H   :    0.009437156   -0.020498294   -0.008253471
  86   O   :    0.003101678   -0.024021546   -0.017250800
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 365   Q   :   -0.219326583   -0.087484766    0.117252867
 366   Q   :    0.171325062    0.181236759    0.056166345
 367   Q   :    0.059272999   -0.100608455   -0.177497522
 368   Q   :    0.066097683    0.065081439    0.240106936
 369   Q   :    0.137202131   -0.003866433   -0.222778718
 370   Q   :   -0.198511527   -0.051343173   -0.016102764
 371   Q   :   -0.171049651    0.228928114   -0.035483750
 372   Q   :    0.275065482    0.008913670   -0.010070122
 373   Q   :   -0.103276088   -0.233807968    0.044035393
 374   Q   :    0.147263704   -0.042962363    0.194281563
 375   Q   :   -0.120857181   -0.147423498   -0.172797363
 376   Q   :   -0.022878734    0.180404490   -0.025762191
 377   Q   :   -0.066186205    0.063138984   -0.269067573
 378   Q   :    0.247564517   -0.034718795    0.086900533
 379   Q   :   -0.192181804   -0.024641566    0.179492916
 380   Q   :    0.073088625   -0.307890154   -0.025961705
 381   Q   :   -0.060549761    0.174731077   -0.188780787
 382   Q   :   -0.001488293    0.122388518    0.221399184
 383   Q   :   -0.066613692   -0.264254574    0.102703947
 384   Q   :    0.063116805    0.029582560   -0.235314729
 385   Q   :    0.007158630    0.233021756    0.143431798
 386   Q   :    0.076111213    0.012061997   -0.313798729
 387   Q   :   -0.122246622    0.191953922    0.131653063
 388   Q   :    0.051070598   -0.209818742    0.167431893
 389   Q   :   -0.044730157   -0.251170658   -0.088879657
 390   Q   :   -0.009273742    0.074051861    0.298084548
 391   Q   :    0.056784430    0.188079361   -0.213882965
 392   Q   :    0.184806029    0.053932884    0.215168155
 393   Q   :   -0.000064377    0.116873093   -0.247820003
 394   Q   :   -0.191672830   -0.175680839    0.036936180
 395   Q   :    0.084175607    0.281149981    0.008991968
 396   Q   :    0.094203984   -0.217790399   -0.170605418
 397   Q   :   -0.170230150   -0.074703139    0.165412656
 398   Q   :   -0.171535538    0.122961876    0.226452736
 399   Q   :    0.258784158   -0.042940521    0.002848830
 400   Q   :   -0.093676655   -0.085074219   -0.216889348
 401   Q   :    0.253267193    0.112240778   -0.101473030
 402   Q   :   -0.211228883    0.188861659    0.115078727
 403   Q   :   -0.034184638   -0.304891177   -0.019417795
 404   Q   :    0.092856279   -0.211189716    0.125476667
 405   Q   :   -0.259959013    0.095003224    0.038460365
 406   Q   :    0.176708962    0.127502136   -0.167939718
 407   Q   :    0.162749182   -0.147393408   -0.130915487
 408   Q   :    0.047889745    0.155991968    0.252453638
 409   Q   :   -0.195762937    0.003653174   -0.107339414
 410   Q   :    0.051156046    0.124322779    0.219415409
 411   Q   :   -0.260867637   -0.000338970   -0.156814020
 412   Q   :    0.217026965   -0.113035239   -0.065725716
 413   Q   :   -0.083936550    0.158829623    0.197809448
 414   Q   :    0.234586512   -0.110500568   -0.078104795
 415   Q   :   -0.152351111   -0.054283672   -0.117740638
 416   Q   :   -0.220777989    0.151135710    0.070925049
 417   Q   :    0.019025408   -0.243998457   -0.164023576
 418   Q   :    0.200601533    0.096911582    0.078817413
 419   Q   :   -0.254785324    0.038162478   -0.037169675
 420   Q   :    0.102312206   -0.171104062    0.212795958
 421   Q   :    0.150931568    0.136146585   -0.158189308
 422   Q   :   -0.169968004    0.239005787   -0.045593120
 423   Q   :    0.196299900   -0.080298366   -0.141861982
 424   Q   :   -0.030439837   -0.151177341    0.183332407
 425   Q   :   -0.035809798    0.187074035    0.233979870
 426   Q   :    0.256115436   -0.085934904   -0.067140784
 427   Q   :   -0.216394229   -0.082501656   -0.162139089
 428   Q   :   -0.104224266   -0.167632517    0.159270829
 429   Q   :    0.086757393    0.227001103    0.023542241
 430   Q   :    0.011083506   -0.061685655   -0.176771757
 431   Q   :    0.033078050    0.273340133   -0.062069701
 432   Q   :   -0.198174996   -0.181381469   -0.128091659
 433   Q   :    0.154882323   -0.098548668    0.175657655
 434   Q   :   -0.055341113    0.248866463   -0.180592330
 435   Q   :   -0.161363624   -0.105916339    0.215974875
 436   Q   :    0.212348898   -0.136726717   -0.021276383
 437   Q   :    0.272495531   -0.034735116   -0.079579237
 438   Q   :   -0.163123873    0.223062543   -0.090452180
 439   Q   :   -0.103858627   -0.190953710    0.174051002
 440   Q   :    0.195411367    0.095183207    0.164800868
 441   Q   :   -0.280825724   -0.012335604    0.036647428
 442   Q   :    0.094465114   -0.089530314   -0.189734753
 443   Q   :   -0.197123386    0.035579696    0.208735919
 444   Q   :    0.178420626    0.193948566   -0.065810191
 445   Q   :    0.008133321   -0.237129943   -0.134814260
 446   Q   :   -0.257596313   -0.098122156    0.088547004
 447   Q   :    0.133849603    0.218419060    0.069855293
 448   Q   :    0.115658757   -0.127243786   -0.153893342
 449   Q   :    0.298445641    0.007189411   -0.160045128
 450   Q   :   -0.230111941    0.075802303   -0.149227901
 451   Q   :   -0.063366537   -0.076168247    0.308355966
 452   Q   :   -0.261630721    0.130617557    0.101654482
 453   Q   :    0.012341542   -0.112285611   -0.260429296
 454   Q   :    0.242354124   -0.017980268    0.161711921
 455   Q   :   -0.034457762    0.224335799   -0.113233721
 456   Q   :    0.203532476   -0.083023190    0.159438108
 457   Q   :   -0.163928473   -0.135644761   -0.052058615
 458   Q   :   -0.049631815    0.245281214   -0.053140825
 459   Q   :    0.201272016   -0.136641813   -0.034235943
 460   Q   :   -0.148844150   -0.093568162    0.093082168
 461   Q   :   -0.033682158   -0.313318259    0.023980564
 462   Q   :    0.127385002    0.154234073    0.174305326
 463   Q   :   -0.096388971    0.142260187   -0.201155946
 464   Q   :   -0.237187799   -0.138100219   -0.074037262
 465   Q   :    0.196568682    0.044202687   -0.142859545
 466   Q   :    0.036368886    0.084531270    0.216092496
 467   Q   :    0.026245405    0.175228437    0.189663420
 468   Q   :   -0.226951009   -0.166171760   -0.039527117
 469   Q   :    0.206041266   -0.005862760   -0.145557686
 470   Q   :    0.033799255   -0.270438044   -0.054409752
 471   Q   :   -0.225366696    0.092610718    0.183713635
 472   Q   :    0.185744114    0.166748525   -0.125140290
 473   Q   :   -0.172564258    0.194327974    0.139214636
 474   Q   :    0.008246332   -0.066563671   -0.260537910
 475   Q   :    0.164305422   -0.119232376    0.113222276
 476   Q   :    0.084723576    0.147828125    0.235806184
 477   Q   :   -0.267453023   -0.116291078   -0.015665122
 478   Q   :    0.170854522   -0.037306822   -0.218235047
 479   Q   :   -0.223916629    0.123986591   -0.101897601
 480   Q   :    0.022891693   -0.113195163    0.221597777
 481   Q   :    0.190284760   -0.006410062   -0.127987759
 482   Q   :   -0.024818370    0.280919809   -0.086200132
 483   Q   :   -0.222050795   -0.204899310   -0.046750457
 484   Q   :    0.238448167   -0.072765927    0.127055996
 485   Q   :    0.122292831    0.043135536   -0.289268520
 486   Q   :   -0.023127565    0.228401651    0.174878321
 487   Q   :   -0.087526303   -0.266488493    0.127638601
 488   Q   :   -0.157010044   -0.097573073    0.231900930
 489   Q   :    0.130761469   -0.163883852   -0.180618996
 490   Q   :    0.024220056    0.262086766   -0.049922783
 491   Q   :   -0.180698647    0.126422898   -0.048992054
 492   Q   :   -0.052913315   -0.241869310    0.076749176
 493   Q   :    0.242168396    0.111479351   -0.027344801
 494   Q   :   -0.241174103   -0.028815877   -0.087959391
 495   Q   :    0.190145385   -0.204596071    0.010962731
 496   Q   :    0.053229715    0.234984853    0.077325722
 497   Q   :   -0.060497442   -0.182598645    0.231272082
 498   Q   :   -0.157120825    0.001033009   -0.242873884
 499   Q   :    0.218059142    0.174581106    0.007222751
 500   Q   :   -0.074322453   -0.211171444   -0.038828869
 501   Q   :    0.220621594    0.103038443   -0.038228835
 502   Q   :   -0.147881900    0.100182766    0.091531583
 503   Q   :   -0.015129718   -0.293304563   -0.012429311
 504   Q   :    0.086088390    0.146481185   -0.186146172
 505   Q   :   -0.074506533    0.154289221    0.211104592
 506   Q   :    0.159699474   -0.110118094    0.193590499
 507   Q   :   -0.308594906    0.003614546    0.006043243
 508   Q   :    0.145721166    0.105156974   -0.202396399
 509   Q   :    0.007318848    0.187951281    0.185806909
 510   Q   :   -0.058224774   -0.315403704    0.046723229
 511   Q   :    0.045368415    0.123398303   -0.231852136
 512   Q   :    0.058525827   -0.258335062    0.051055482
 513   Q   :    0.174521966    0.186642902   -0.163436078
 514   Q   :   -0.228803632    0.078228898    0.111111784
 515   Q   :   -0.012013754    0.252467486    0.093172853
 516   Q   :   -0.220028580   -0.175539660   -0.031351354
 517   Q   :    0.227145923   -0.070479347   -0.062153804
 518   Q   :    0.123074845    0.023235824   -0.246382436
 519   Q   :    0.061389242    0.097815827    0.222203248
 520   Q   :   -0.177473712   -0.116950860    0.011216941
 521   Q   :   -0.133805425    0.205055442    0.043363923
 522   Q   :   -0.099189644   -0.249623392   -0.081251189
 523   Q   :    0.238309506    0.028477857    0.043900072
 524   Q   :    0.211832403   -0.056392096    0.136588461
 525   Q   :   -0.059974461    0.037177371   -0.242342120
 526   Q   :   -0.150015301    0.018435850    0.096815348
 527   Q   :   -0.226271034   -0.166456409    0.181852819
 528   Q   :   -0.076950914    0.105579783   -0.228976855
 529   Q   :    0.301139367    0.053174164    0.053866264
 530   Q   :   -0.057953919   -0.114687020    0.228791321
 531   Q   :   -0.150918913   -0.054487572   -0.239425272
 532   Q   :    0.211462446    0.163626682    0.009376938
 533   Q   :   -0.082761895    0.009881813    0.254921617
 534   Q   :    0.228406396    0.107281281   -0.077234904
 535   Q   :   -0.137729218   -0.116388028   -0.175521788
 536   Q   :    0.270670776   -0.058757935    0.137286432
 537   Q   :   -0.076592300    0.262513676   -0.067485867
 538   Q   :   -0.188138367   -0.204247385   -0.068547840
 539   Q   :   -0.195457501    0.210620550   -0.155537678
 540   Q   :    0.140673265    0.103544195    0.198521875
 541   Q   :    0.046845627   -0.299752660   -0.055462627
 542   Q   :    0.253555632   -0.049503997   -0.093301777
 543   Q   :   -0.143385500   -0.085911758    0.159362614
 544   Q   :   -0.097802129    0.143510705   -0.072116277
 545   Q   :   -0.305932162    0.041576120    0.089058576
 546   Q   :    0.221849986    0.122506495    0.093626348
 547   Q   :    0.078043471   -0.162234299   -0.183864875
 548   Q   :    0.195901795    0.160531757    0.106158236
 549   Q   :   -0.106423296   -0.243115072    0.113212839
 550   Q   :   -0.088682956    0.076669672   -0.233406034
 551   Q   :   -0.243476883   -0.060562765   -0.152059353
 552   Q   :    0.235477497    0.179890030   -0.124626042
 553   Q   :    0.011623644   -0.115350978    0.282548890
 554   Q   :   -0.052248797   -0.225624825   -0.097381903
 555   Q   :   -0.086120951    0.249662343   -0.115344337
 556   Q   :    0.133651806   -0.009418926    0.221079773
 557   Q   :   -0.222733974   -0.142222542   -0.066378445
 558   Q   :    0.031118214    0.245717491    0.159370763
 559   Q   :    0.195525674   -0.101677245   -0.098149934
 560   Q   :    0.250839692   -0.070303737    0.139757210
 561   Q   :   -0.233642729    0.118031254    0.098710550
 562   Q   :   -0.003718320   -0.037326129   -0.244285366
 563   Q   :   -0.002388761   -0.081612712    0.278865375
 564   Q   :   -0.231987643    0.007274628   -0.154405699
 565   Q   :    0.238452774    0.074908827   -0.121999485
 566   Q   :    0.151642114   -0.254891575   -0.151575567
 567   Q   :   -0.052173837    0.235389454   -0.227312814
 568   Q   :   -0.100922989    0.014731941    0.373568984
 569   Q   :   -0.238280097    0.036356859    0.133927380
 570   Q   :    0.199117581    0.193578535   -0.093921340
 571   Q   :    0.044430405   -0.231206165   -0.042910622
 572   Q   :   -0.218596726    0.123598150   -0.173125760
 573   Q   :    0.120855129    0.123335945    0.197343307
 574   Q   :    0.101600931   -0.256069441   -0.031975444
 575   Q   :   -0.085791238    0.322244661   -0.044333594
 576   Q   :   -0.120723736   -0.221275371   -0.134734692
 577   Q   :    0.211849650   -0.099386550    0.186853381
 578   Q   :   -0.203423975   -0.180201048   -0.139657595
 579   Q   :    0.177878148   -0.112954220    0.204234130
 580   Q   :    0.027747084    0.287706106   -0.065617399
 581   Q   :   -0.036517947   -0.083108192    0.281649846
 582   Q   :    0.029181720    0.289284044   -0.054180208
 583   Q   :   -0.011550520   -0.208913823   -0.219880087
 584   Q   :   -0.267518324   -0.034744942    0.094514043
 585   Q   :    0.094388404    0.033205803   -0.278265955
 586   Q   :    0.183977368    0.003016696    0.184759861
 587   Q   :    0.291506354    0.027327587    0.041821584
 588   Q   :   -0.117048395    0.000855994   -0.269682662
 589   Q   :   -0.171493864   -0.022618189    0.222747081
 590   Q   :    0.097063294    0.053822291   -0.286761745
 591   Q   :   -0.262304929   -0.092130776    0.074667050
 592   Q   :    0.175836331    0.038614950    0.205696226
 593   Q   :   -0.257203139   -0.142819550    0.062845967
 594   Q   :    0.204924670   -0.106126949   -0.049307152
 595   Q   :    0.043272238    0.247750012   -0.001410383
 596   Q   :   -0.167345254   -0.179858452    0.151114373
 597   Q   :    0.257683119    0.040889585    0.047201209
 598   Q   :   -0.087349503    0.137840288   -0.190970440
 599   Q   :   -0.143728390    0.062576838    0.258170040
 600   Q   :   -0.075771628    0.110788214   -0.268679373
 601   Q   :    0.221516561   -0.179488708    0.016419807
 602   Q   :    0.119483465   -0.138620418    0.174404545
 603   Q   :    0.095904215    0.214615152   -0.186591678
 604   Q   :   -0.213036612   -0.063677477    0.003916818
 605   Q   :   -0.099918931    0.187778484   -0.176942887
 606   Q   :    0.001322527    0.065213508    0.298249807
 607   Q   :    0.087954841   -0.258760594   -0.115189534
 608   Q   :    0.055754610   -0.219959980   -0.109366784
 609   Q   :   -0.238029956    0.092052520    0.099931331
 610   Q   :    0.196044744    0.131331098    0.020286551
 611   Q   :   -0.165932870   -0.203205892    0.179584391
 612   Q   :    0.166441791    0.225742478    0.116857693
 613   Q   :    0.009017871   -0.020097182   -0.299363752
 614   Q   :   -0.218884550   -0.039094722    0.206269764
 615   Q   :   -0.003828512   -0.125000082   -0.264130496
 616   Q   :    0.208664447    0.160782293    0.065700160
 617   Q   :   -0.067523776   -0.270929353   -0.117349249
 618   Q   :   -0.153859162    0.231424742   -0.029290367
 619   Q   :    0.224196428    0.036534383    0.155383471
 620   Q   :   -0.223898757   -0.053474149    0.192256901
 621   Q   :    0.066935681   -0.161302875   -0.206925585
 622   Q   :    0.147147405    0.213450463    0.023388830
 623   Q   :   -0.161999900   -0.054103933    0.226168647
 624   Q   :    0.112595322   -0.186610031   -0.180993316
 625   Q   :    0.038393997    0.241845906   -0.035243013
 626   Q   :   -0.025928587   -0.202223366   -0.165391807
 627   Q   :    0.071896930   -0.001898902    0.243811838
 628   Q   :   -0.034152431    0.205149625   -0.078119281

Difference to translation invariance:
           :   -0.0002290341   -0.0001794704   -0.0003688596

Difference to rotation invariance:
           :   -0.0060336512    0.0077703806    0.0023412421

Norm of the cartesian gradient     ...    6.3712229568
RMS gradient                       ...    0.1467852287
MAX gradient                       ...    0.3735689837

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

Total SCF gradient time            ...      144.610 sec

One electron gradient       ....      21.603 sec  ( 14.9%)
RI-J Coulomb gradient       ....       7.794 sec  (  5.4%)
COSX gradient               ....      86.571 sec  ( 59.9%)
XC gradient                 ....      12.783 sec  (  8.8%)

Maximum memory used throughout the entire SCFGRAD-calculation: 606.7 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                                         ... final049.orca.gbw
Electron density                                ... final049.orca.scfp
The origin for moment calculation is the CENTER OF MASS  = (20.687702, 21.031127 22.381787)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.33737       0.61168       0.76317
Nuclear contribution   :    -10.99168      -2.87299       4.55554
                        -----------------------------------------
Total Dipole Moment    :    -10.65430      -2.26131       5.31871
                        -----------------------------------------
Magnitude (a.u.)       :     12.12091
Magnitude (Debye)      :     30.80890



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002374     0.001865     0.001666 
Rotational constants in MHz :    71.176484    55.917131    49.938375 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     6.273921   -10.283274     1.344845 
x,y,z [Debye]:    15.947039   -26.138005     3.418324 

 

Timings for individual modules:

Sum of individual times         ...      600.190 sec (=  10.003 min)
GTO integral calculation        ...       11.389 sec (=   0.190 min)   1.9 %
SCF iterations                  ...      439.624 sec (=   7.327 min)  73.2 %
SCF Gradient evaluation         ...      149.177 sec (=   2.486 min)  24.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 10 minutes 7 seconds 423 msec
