File: dvb_ir.out

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

           --- An Ab Initio, DFT and Semiempirical electronic structure package ---

                  #######################################################
                  #                        -***-                        #
                  #  Department of molecular theory and spectroscopy    #
                  #              Directorship: Frank Neese              #
                  # Max Planck Institute for Chemical Energy Conversion #
                  #                  D-45470 Muelheim/Ruhr              #
                  #                       Germany                       #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 4.0.1 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Properties
   Michael Atanasov       : Ab Initio Ligand Field Theory
   Ute Becker             : Parallelization
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Yang Guo               : DLPNO-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : AUTO-CI
   Dagmar Lenk            : GEPOL surface
   Dimitrios Liakos       : Extrapolation schemes; parallel MDCI
   Dimitrios Manganas     : ROCIS; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2
   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        : Restricted open shell CIS
   Masaaki Saitow         : Open-shell DLPNO
   Barbara Sandhoefer     : DKH picture change effects
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Georgi Stoychev        : AutoAux
   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,             : VdW corrections, initial TS optimization,
                  C. Bannwarth                     DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev                                     : 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)
   Andreas Klamt, Michael Diedenhofen            : otool_cosmo (COSMO solvation model)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model


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

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines


Your calculation utilizes the basis: STO-3G
   H-Ne       : W. J. Hehre, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2657 (1969).
   Na-Ar      : W. J. Hehre, R. Ditchfield, R. F. Stewart and J. A. Pople, J. Chem. Phys. 2769 (1970).
   K,Ca,Ga-Kr : W. J. Pietro, B. A. Levy, W. J. Hehre and R. F. Stewart, J. Am. Chem. Soc. 19, 2225 (1980).
   Sc-Zn,Y-Cd : W. J. Pietro and W. J. Hehre, J. Comp. Chem. 4, 241 (1983).

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

Warning: TCutStore was < 0. Adjusted to Thresh (uncritical)

INFO   : the flag for use of LIBINT has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = dvb_ir.in
|  1> ! rks b3lyp sto-3g usesym freq
|  2> 
|  3> * xyz 0 1
|  4>  C       -1.4152533224   0.2302217854   0.0000000000
|  5>  C        1.4152533224  -0.2302217854   0.0000000000
|  6>  C       -0.4951331558   1.3144608674   0.0000000000
|  7>  C        0.4951331558  -1.3144608674   0.0000000000
|  8>  C        0.8894090436   1.0909493743   0.0000000000
|  9>  C       -0.8894090436  -1.0909493743   0.0000000000
| 10>  H       -0.8795511985   2.3437343748   0.0000000000
| 11>  H        0.8795511985  -2.3437343748   0.0000000000
| 12>  H        1.5779041557   1.9450061275   0.0000000000
| 13>  H       -1.5779041557  -1.9450061275   0.0000000000
| 14>  C        2.8845844962  -0.5210893778   0.0000000000
| 15>  C       -2.8845844962   0.5210893778   0.0000000000
| 16>  H        3.1403356810  -1.5919605685   0.0000000000
| 17>  H       -3.1403356810   1.5919605685   0.0000000000
| 18>  C        3.8800428103   0.3822535424   0.0000000000
| 19>  C       -3.8800428103  -0.3822535424   0.0000000000
| 20>  H        3.6946765858   1.4624389570   0.0000000000
| 21>  H       -3.6946765858  -1.4624389570   0.0000000000
| 22>  H        4.9316453546   0.0711049543   0.0000000000
| 23>  H       -4.9316453546  -0.0711049543   0.0000000000
| 24> *
| 25> 
| 26>                          ****END OF INPUT****
================================================================================

------------------------------------------------------------------------------
                            SYMMETRY HANDLING SETUP
------------------------------------------------------------------------------

------------------
SYMMETRY DETECTION
------------------
Preparing Data                    ... done
Detection Threshold:    SymThresh ... 1.0000e-04

Point Group will now be determined:
Moving molecule to center of mass ... done

POINT GROUP                       ... C2h

The coordinates will now be cleaned:
Moving to standard coord frame    ... done
(Changed main axis to z and atom 0 to xz plane)
Structure cleanup requested       ... yes
Selected point group              ... C2h
Cleaning Tolerance      SymThresh ... 1.0000e-04

Some missing point group data is constructed:
Constructing symmetry operations  ... done
Creating atom transfer table      ... done
Creating asymmetric unit          ... done

Cleaning coordinates              ... done

-----------------------------------------------
SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.)
-----------------------------------------------
   0 C     2.70959582  -0.00000000   0.00000000 
   1 C    -2.70959582   0.00000000   0.00000000 
   2 C     1.32235614  -2.30151198   0.00000000 
   3 C    -1.32235614   2.30151198   0.00000000 
   4 C    -1.32792101  -2.30470981   0.00000000 
   5 C     1.32792101   2.30470981   0.00000000 
   6 H     2.35167487  -4.10468288   0.00000000 
   7 H    -2.35167487   4.10468288   0.00000000 
   8 H    -2.35297283  -4.10660479   0.00000000 
   9 H     2.35297283   4.10660479   0.00000000 
  10 C    -5.53845907   0.09670895   0.00000000 
  11 C     5.53845907  -0.09670895   0.00000000 
  12 H    -6.34040870   2.01650789   0.00000000 
  13 H     6.34040870  -2.01650789   0.00000000 
  14 C    -7.12110704  -1.89025282   0.00000000 
  15 C     7.12110704   1.89025282   0.00000000 
  16 H    -6.44761395  -3.84878071   0.00000000 
  17 H     6.44761395   3.84878071   0.00000000 
  18 H    -9.17697286  -1.62896969   0.00000000 
  19 H     9.17697286   1.62896969   0.00000000 

------------------
SYMMETRY REDUCTION
------------------
ORCA supports only abelian point groups.
It is now checked, if the determined point group is supported:
Point Group ( C2h   ) is          ... supported

(Re)building abelian point group:
Creating Character Table          ... done
Making direct product table       ... done

----------------------
ASYMMETRIC UNIT IN C2h
----------------------
  #  AT     MASS              COORDS (A.U.)             BAS
   0 C   12.0110   2.70959582  -0.00000000   0.00000000   0
   2 C   12.0110   1.32235614  -2.30151198   0.00000000   0
   4 C   12.0110  -1.32792101  -2.30470981   0.00000000   0
   6 H    1.0080   2.35167487  -4.10468288   0.00000000   0
   8 H    1.0080  -2.35297283  -4.10660479   0.00000000   0
  10 C   12.0110  -5.53845907   0.09670895   0.00000000   0
  12 H    1.0080  -6.34040870   2.01650789   0.00000000   0
  14 C   12.0110  -7.12110704  -1.89025282   0.00000000   0
  16 H    1.0080  -6.44761395  -3.84878071   0.00000000   0
  18 H    1.0080  -9.17697286  -1.62896969   0.00000000   0

----------------------
SYMMETRY ADAPTED BASIS
----------------------
The coefficients for the symmetry adapted linear combinations (SALCS)
of basis functions will now be computed:
Number of basis functions         ...    60
Preparing memory                  ... done
Constructing Gamma(red)           ... done
Reducing Gamma(red)               ... done
Constructing SALCs                ... done
Checking SALC integrity           ... nothing suspicious
Normalizing SALCs                 ... done

Storing the symmetry object:
Symmetry file                     ... dvb_ir.sym.tmp
Writing symmetry information      ... done

                       ****************************
                       * Single Point Calculation *
                       ****************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      1.433856   -0.000000    0.000000
  C     -1.433856    0.000000    0.000000
  C      0.699761   -1.217908    0.000000
  C     -0.699761    1.217908    0.000000
  C     -0.702706   -1.219600    0.000000
  C      0.702706    1.219600    0.000000
  H      1.244453   -2.172105    0.000000
  H     -1.244453    2.172105    0.000000
  H     -1.245140   -2.173122    0.000000
  H      1.245140    2.173122    0.000000
  C     -2.930826    0.051176    0.000000
  C      2.930826   -0.051176    0.000000
  H     -3.355200    1.067090    0.000000
  H      3.355200   -1.067090    0.000000
  C     -3.768328   -1.000279    0.000000
  C      3.768328    1.000279    0.000000
  H     -3.411930   -2.036687    0.000000
  H      3.411930    2.036687    0.000000
  H     -4.856245   -0.862014    0.000000
  H      4.856245    0.862014    0.000000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011    2.709596   -0.000000    0.000000
   1 C     6.0000    0    12.011   -2.709596    0.000000    0.000000
   2 C     6.0000    0    12.011    1.322356   -2.301512    0.000000
   3 C     6.0000    0    12.011   -1.322356    2.301512    0.000000
   4 C     6.0000    0    12.011   -1.327921   -2.304710    0.000000
   5 C     6.0000    0    12.011    1.327921    2.304710    0.000000
   6 H     1.0000    0     1.008    2.351675   -4.104683    0.000000
   7 H     1.0000    0     1.008   -2.351675    4.104683    0.000000
   8 H     1.0000    0     1.008   -2.352973   -4.106605    0.000000
   9 H     1.0000    0     1.008    2.352973    4.106605    0.000000
  10 C     6.0000    0    12.011   -5.538459    0.096709    0.000000
  11 C     6.0000    0    12.011    5.538459   -0.096709    0.000000
  12 H     1.0000    0     1.008   -6.340409    2.016508    0.000000
  13 H     1.0000    0     1.008    6.340409   -2.016508    0.000000
  14 C     6.0000    0    12.011   -7.121107   -1.890253    0.000000
  15 C     6.0000    0    12.011    7.121107    1.890253    0.000000
  16 H     1.0000    0     1.008   -6.447614   -3.848781    0.000000
  17 H     1.0000    0     1.008    6.447614    3.848781    0.000000
  18 H     1.0000    0     1.008   -9.176973   -1.628970    0.000000
  19 H     1.0000    0     1.008    9.176973    1.628970    0.000000

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.867712703209     0.00000000     0.00000000
 C      1   2   0     1.422039207589    58.92046780     0.00000000
 C      2   1   3     1.422039207589    58.92046780   180.00000000
 C      3   1   2     1.402467286416   121.14866524     0.00000000
 C      4   2   1     1.402467286416   121.14866524     0.00000000
 H      3   1   2     1.098717973180   119.20109491   180.00000000
 H      4   2   1     1.098717973180   119.20109491   180.00000000
 H      5   3   1     1.097013426113   119.70357006   180.00000000
 H      6   4   2     1.097013426113   119.70357006   180.00000000
 C      2   1   3     1.497844469432   178.04202002   180.00000000
 C      1   2   3     1.497844469432   178.04202002     0.00000000
 H     11   2   5     1.100987636442   114.62953459   180.00000000
 H     12   1   6     1.100987636442   114.62953459   180.00000000
 C     11   2   5     1.344234237991   126.57992264     0.00000000
 C     12   1   6     1.344234237991   126.57992264     0.00000000
 H     15  11   2     1.095974984705   122.48517186     0.00000000
 H     16  12   1     1.095974984705   122.48517186     0.00000000
 H     15  11   2     1.096668297643   121.29492471   180.00000121
 H     16  12   1     1.096668297643   121.29492471   180.00000121

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     5.419191639833     0.00000000     0.00000000
 C      1   2   0     2.687264654042    58.92046780     0.00000000
 C      2   1   3     2.687264654042    58.92046780   180.00000000
 C      3   1   2     2.650279083110   121.14866524     0.00000000
 C      4   2   1     2.650279083110   121.14866524     0.00000000
 H      3   1   2     2.076276067727   119.20109491   180.00000000
 H      4   2   1     2.076276067727   119.20109491   180.00000000
 H      5   3   1     2.073054940588   119.70357006   180.00000000
 H      6   4   2     2.073054940588   119.70357006   180.00000000
 C      2   1   3     2.830515838436   178.04202002   180.00000000
 C      1   2   3     2.830515838436   178.04202002     0.00000000
 H     11   2   5     2.080565109708   114.62953459   180.00000000
 H     12   1   6     2.080565109708   114.62953459   180.00000000
 C     11   2   5     2.540234569643   126.57992264     0.00000000
 C     12   1   6     2.540234569643   126.57992264     0.00000000
 H     15  11   2     2.071092570722   122.48517186     0.00000000
 H     16  12   1     2.071092570722   122.48517186     0.00000000
 H     15  11   2     2.072402742299   121.29492471   180.00000121
 H     16  12   1     2.072402742299   121.29492471   180.00000121

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 6s3p contracted to 2s1p pattern {33/3}
 Group   2 Type H   : 3s contracted to 1s pattern {3}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5C    basis set group =>   1
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10C    basis set group =>   1
Atom  11C    basis set group =>   1
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14C    basis set group =>   1
Atom  15C    basis set group =>   1
Atom  16H    basis set group =>   2
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19H    basis set group =>   2
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

 # of primitive gaussian shells          ...  120
 # of primitive gaussian functions       ...  180
 # of contracted shells                  ...   40
 # of contracted basis functions         ...   60
 Highest angular momentum                ...    1
 Maximum contraction depth               ...    3
 Integral package used                   ... LIBINT
 Integral threshhold            Thresh   ...  1.000e-10
 Primitive cut-off              TCut     ...  1.000e-11


------------------------------ INTEGRAL EVALUATION ----------------------------


 * One electron integrals 
 Pre-screening matrix                    ... done
 Shell pair data                         ... done (   0.001 sec)

-------------------------------------------------------------------------------
                                 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
   NL short-range parameter             ....  4.800000


General Settings:
 Integral files         IntName         .... dvb_ir
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....   70
 Basis Dimension        Dim             ....   60
 Nuclear Repulsion      ENuc            ....    445.9369778699 Eh

 Symmetry handling      UseSym         .... ON
 Point group                           .... C2h
 Used point group                      .... C2h
 Number of irreps                      .... 4
   Irrep   Ag has   25 symmetry adapted basis functions (ofs=   0)
   Irrep   Bg has    5 symmetry adapted basis functions (ofs=  25)
   Irrep   Au has    5 symmetry adapted basis functions (ofs=  30)
   Irrep   Bu has   25 symmetry adapted basis functions (ofs=  35)

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
 Newton-Raphson         CNVNR           .... off
 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         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... LIBINT
 Reset frequeny         DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  1.000e-10 Eh
 Primitive CutOff       TCut            ....  1.000e-11 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-06 Eh
 1-El. energy change                    ....  1.000e-03 Eh
 Orbital Gradient       TolG            ....  5.000e-05
 Orbital Rotation angle TolX            ....  5.000e-05
 DIIS Error             TolErr          ....  1.000e-06


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.815e-01
Time for diagonalization                   ...    0.001 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.000 sec
Producing symmetrization matrix            ... done (   0.000 sec)
Total time needed                          ...    0.001 sec

-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ...  4.340
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-110
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-10
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  24500 (   0.0 sec)
# of grid points (after weights+screening)   ...  22568 (   0.1 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.0 sec
Reduced shell lists constructed in    0.2 sec

Total number of grid points                  ...    22568
Total number of batches                      ...      364
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1128
Average number of shells per batch           ...    26.01 (65.02%)
Average number of basis functions per batch  ...    42.70 (71.16%)
Average number of large shells per batch     ...    19.33 (74.33%)
Average number of large basis fcns per batch ...    32.49 (76.09%)
Maximum spatial batch extension              ...  18.54, 20.37, 24.08 au
Average spatial batch extension              ...   3.22,  4.00,  5.21 au

Time for grid setup =    0.268 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Setting up the integral package                    ... done
Initializing the effective Hamiltonian             ... done
Starting the Coulomb interaction                   ... done (   0.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
  promolecular density results
     # of electrons  =     69.999709806
     EX              =    -54.264197362
     EC              =     -2.295190364
     EX+EC           =    -56.559387727
done (   0.0 sec)
Diagonalizing the Hamiltonian                      ... done (   0.0 sec)
Back transforming the eigenvectors                 ... done (   0.0 sec)
Now organizing SCF variables                       ... done
The symmetry of the initial guess is 1-Ag
Irrep occupations for operator 0
    Ag -   15
    Bg -    3
    Au -    2
    Bu -   15
                      ------------------
                      INITIAL GUESS DONE (   0.6 sec)
                      ------------------
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0   -381.9976199520   0.000000000000 0.04234293  0.00317345  0.0774190 0.7000
  1   -382.0182185781  -0.020598626085 0.03328543  0.00250684  0.0484906 0.7000
                               ***Turning on DIIS***
  2   -382.0295502266  -0.011331648590 0.06530323  0.00496892  0.0259506 0.0000
  3   -382.0471195112  -0.017569284547 0.02207466  0.00161336  0.0173642 0.0000
  4   -382.0495756332  -0.002456121986 0.00553572  0.00038910  0.0038551 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
  5   -382.04969450  -0.0001188715  0.000381  0.000381  0.000974  0.000076
               *** Restarting incremental Fock matrix formation ***
  6   -382.04970131  -0.0000068012  0.000225  0.000899  0.000887  0.000048
  7   -382.04970143  -0.0000001273  0.000168  0.000354  0.000638  0.000028
  8   -382.04970190  -0.0000004695  0.000055  0.000119  0.000206  0.000014
                 **** Energy Check signals convergence ****
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER   9 CYCLES          *
               *****************************************************

Setting up the final grid:

General Integration Accuracy     IntAcc      ...  4.670
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-302
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-10
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  96060 (   0.0 sec)
# of grid points (after weights+screening)   ...  87162 (   0.3 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.3 sec
Reduced shell lists constructed in    0.9 sec

Total number of grid points                  ...    87162
Total number of batches                      ...     1374
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4358
Average number of shells per batch           ...    23.78 (59.45%)
Average number of basis functions per batch  ...    39.23 (65.39%)
Average number of large shells per batch     ...    17.03 (71.60%)
Average number of large basis fcns per batch ...    28.84 (73.51%)
Maximum spatial batch extension              ...  19.80, 18.72, 23.20 au
Average spatial batch extension              ...   2.27,  2.53,  2.84 au

Final grid set up in    1.2 sec
Final integration                            ... done (   0.6 sec)
Change in XC energy                          ...    -0.001056117
Integrated number of electrons               ...    69.999944078
Previous integrated no of electrons          ...    69.996584380

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

Total Energy       :         -382.05075804 Eh          -10396.12966 eV

Components:
Nuclear Repulsion  :          445.93697787 Eh           12134.56208 eV
Electronic Energy  :         -827.98773591 Eh          -22530.69173 eV
One Electron Energy:        -1400.63627758 Eh          -38113.25075 eV
Two Electron Energy:          572.64854167 Eh           15582.55902 eV

Virial components:
Potential Energy   :         -757.89248248 Eh          -20623.30292 eV
Kinetic Energy     :          375.84172444 Eh           10227.17326 eV
Virial Ratio       :            2.01652034


DFT components:
N(Alpha)           :       34.999972038905 electrons
N(Beta)            :       34.999972038905 electrons
N(Total)           :       69.999944077811 electrons
E(X)               :      -43.808373149416 Eh       
E(C)               :       -2.717837523557 Eh       
E(XC)              :      -46.526210672973 Eh       

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

  Last Energy change         ...   -1.9946e-08  Tolerance :   1.0000e-06
  Last MAX-Density change    ...    9.9654e-05  Tolerance :   1.0000e-05
  Last RMS-Density change    ...    6.5341e-06  Tolerance :   1.0000e-06
  Last Orbital Gradient      ...    3.7275e-05  Tolerance :   5.0000e-05
  Last Orbital Rotation      ...    3.7888e-05  Tolerance :   5.0000e-05

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

  NO   OCC          E(Eh)            E(eV)    Irrep 
   0   2.0000     -10.016142      -272.5531    1-Bu
   1   2.0000     -10.016094      -272.5518    1-Ag
   2   2.0000     -10.004066      -272.2245    2-Bu
   3   2.0000     -10.004065      -272.2244    2-Ag
   4   2.0000     -10.003025      -272.1962    3-Ag
   5   2.0000     -10.003023      -272.1961    3-Bu
   6   2.0000     -10.002383      -272.1787    4-Bu
   7   2.0000     -10.002239      -272.1748    4-Ag
   8   2.0000      -9.988406      -271.7983    5-Bu
   9   2.0000      -9.988406      -271.7983    5-Ag
  10   2.0000      -0.805883       -21.9292    6-Ag
  11   2.0000      -0.750292       -20.4165    6-Bu
  12   2.0000      -0.714193       -19.4342    7-Ag
  13   2.0000      -0.696284       -18.9468    7-Bu
  14   2.0000      -0.663668       -18.0593    8-Bu
  15   2.0000      -0.584912       -15.9163    8-Ag
  16   2.0000      -0.555536       -15.1169    9-Ag
  17   2.0000      -0.527824       -14.3628    9-Bu
  18   2.0000      -0.506319       -13.7776   10-Ag
  19   2.0000      -0.453953       -12.3527   11-Ag
  20   2.0000      -0.435562       -11.8522   10-Bu
  21   2.0000      -0.407413       -11.0863   11-Bu
  22   2.0000      -0.394066       -10.7231   12-Bu
  23   2.0000      -0.392418       -10.6782   12-Ag
  24   2.0000      -0.370812       -10.0903   13-Bu
  25   2.0000      -0.347391        -9.4530   14-Bu
  26   2.0000      -0.343436        -9.3454   13-Ag
  27   2.0000      -0.320811        -8.7297    1-Au
  28   2.0000      -0.307432        -8.3657   15-Bu
  29   2.0000      -0.289362        -7.8740   14-Ag
  30   2.0000      -0.283862        -7.7243   15-Ag
  31   2.0000      -0.259765        -7.0686    1-Bg
  32   2.0000      -0.208591        -5.6760    2-Au
  33   2.0000      -0.191511        -5.2113    2-Bg
  34   2.0000      -0.149275        -4.0620    3-Bg
  35   0.0000       0.041213         1.1215    3-Au
  36   0.0000       0.093845         2.5536    4-Au
  37   0.0000       0.114445         3.1142    4-Bg
  38   0.0000       0.185911         5.0589    5-Au
  39   0.0000       0.276036         7.5113    5-Bg
  40   0.0000       0.336080         9.1452   16-Ag
  41   0.0000       0.344180         9.3656   16-Bu
  42   0.0000       0.383190        10.4271   17-Bu
  43   0.0000       0.384806        10.4711   17-Ag
  44   0.0000       0.413970        11.2647   18-Ag
  45   0.0000       0.414854        11.2888   18-Bu
  46   0.0000       0.429401        11.6846   19-Bu
  47   0.0000       0.443036        12.0556   19-Ag
  48   0.0000       0.457435        12.4474   20-Bu
  49   0.0000       0.482028        13.1166   20-Ag
  50   0.0000       0.529256        14.4018   21-Ag
  51   0.0000       0.550017        14.9667   21-Bu
  52   0.0000       0.580068        15.7844   22-Ag
  53   0.0000       0.602079        16.3834   22-Bu
  54   0.0000       0.628541        17.1035   23-Bu
  55   0.0000       0.643479        17.5099   23-Ag
  56   0.0000       0.686464        18.6796   24-Ag
  57   0.0000       0.720983        19.6189   24-Bu
  58   0.0000       0.782712        21.2987   25-Ag
  59   0.0000       0.797950        21.7133   25-Bu

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.004652
   1 C :   -0.004652
   2 C :   -0.076267
   3 C :   -0.076267
   4 C :   -0.076747
   5 C :   -0.076747
   6 H :    0.077593
   7 H :    0.077593
   8 H :    0.079009
   9 H :    0.079009
  10 C :   -0.075985
  11 C :   -0.075985
  12 H :    0.076343
  13 H :    0.076343
  14 C :   -0.154107
  15 C :   -0.154107
  16 H :    0.075842
  17 H :    0.075842
  18 H :    0.078969
  19 H :    0.078969
Sum of atomic charges:   -0.0000000

--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
  0 C s       :     3.136800  s :     3.136800
      pz      :     0.993642  p :     2.867852
      px      :     0.928811
      py      :     0.945398
  1 C s       :     3.136800  s :     3.136800
      pz      :     0.993642  p :     2.867852
      px      :     0.928811
      py      :     0.945398
  2 C s       :     3.150854  s :     3.150854
      pz      :     1.001304  p :     2.925413
      px      :     0.956099
      py      :     0.968011
  3 C s       :     3.150854  s :     3.150854
      pz      :     1.001304  p :     2.925413
      px      :     0.956099
      py      :     0.968011
  4 C s       :     3.148642  s :     3.148642
      pz      :     1.000873  p :     2.928105
      px      :     0.955561
      py      :     0.971670
  5 C s       :     3.148642  s :     3.148642
      pz      :     1.000873  p :     2.928105
      px      :     0.955561
      py      :     0.971670
  6 H s       :     0.922407  s :     0.922407
  7 H s       :     0.922407  s :     0.922407
  8 H s       :     0.920991  s :     0.920991
  9 H s       :     0.920991  s :     0.920991
 10 C s       :     3.153757  s :     3.153757
      pz      :     0.998063  p :     2.922228
      px      :     0.934958
      py      :     0.989208
 11 C s       :     3.153757  s :     3.153757
      pz      :     0.998063  p :     2.922228
      px      :     0.934958
      py      :     0.989208
 12 H s       :     0.923657  s :     0.923657
 13 H s       :     0.923657  s :     0.923657
 14 C s       :     3.168744  s :     3.168744
      pz      :     1.006118  p :     2.985363
      px      :     0.992094
      py      :     0.987151
 15 C s       :     3.168744  s :     3.168744
      pz      :     1.006118  p :     2.985363
      px      :     0.992094
      py      :     0.987151
 16 H s       :     0.924158  s :     0.924158
 17 H s       :     0.924158  s :     0.924158
 18 H s       :     0.921031  s :     0.921031
 19 H s       :     0.921031  s :     0.921031


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :    0.003486
   1 C :    0.003486
   2 C :   -0.043575
   3 C :   -0.043575
   4 C :   -0.043919
   5 C :   -0.043919
   6 H :    0.041923
   7 H :    0.041923
   8 H :    0.043522
   9 H :    0.043522
  10 C :   -0.038740
  11 C :   -0.038740
  12 H :    0.040786
  13 H :    0.040786
  14 C :   -0.091127
  15 C :   -0.091127
  16 H :    0.042841
  17 H :    0.042841
  18 H :    0.044802
  19 H :    0.044802

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     3.032296  s :     3.032296
      pz      :     0.992720  p :     2.964218
      px      :     0.974603
      py      :     0.996896
  1 C s       :     3.032296  s :     3.032296
      pz      :     0.992720  p :     2.964218
      px      :     0.974603
      py      :     0.996896
  2 C s       :     3.031729  s :     3.031729
      pz      :     1.001622  p :     3.011845
      px      :     1.005621
      py      :     1.004603
  3 C s       :     3.031729  s :     3.031729
      pz      :     1.001622  p :     3.011845
      px      :     1.005621
      py      :     1.004603
  4 C s       :     3.029393  s :     3.029393
      pz      :     1.001285  p :     3.014526
      px      :     1.005050
      py      :     1.008192
  5 C s       :     3.029393  s :     3.029393
      pz      :     1.001285  p :     3.014526
      px      :     1.005050
      py      :     1.008192
  6 H s       :     0.958077  s :     0.958077
  7 H s       :     0.958077  s :     0.958077
  8 H s       :     0.956478  s :     0.956478
  9 H s       :     0.956478  s :     0.956478
 10 C s       :     3.033471  s :     3.033471
      pz      :     0.997440  p :     3.005268
      px      :     0.982674
      py      :     1.025154
 11 C s       :     3.033471  s :     3.033471
      pz      :     0.997440  p :     3.005268
      px      :     0.982674
      py      :     1.025154
 12 H s       :     0.959214  s :     0.959214
 13 H s       :     0.959214  s :     0.959214
 14 C s       :     3.033012  s :     3.033012
      pz      :     1.006934  p :     3.058115
      px      :     1.024929
      py      :     1.026252
 15 C s       :     3.033012  s :     3.033012
      pz      :     1.006934  p :     3.058115
      px      :     1.024929
      py      :     1.026252
 16 H s       :     0.957159  s :     0.957159
 17 H s       :     0.957159  s :     0.957159
 18 H s       :     0.955198  s :     0.955198
 19 H s       :     0.955198  s :     0.955198


                      *****************************
                      * 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      6.0047     6.0000    -0.0047     3.9731     3.9731    -0.0000
  1 C      6.0047     6.0000    -0.0047     3.9731     3.9731     0.0000
  2 C      6.0763     6.0000    -0.0763     3.9693     3.9693    -0.0000
  3 C      6.0763     6.0000    -0.0763     3.9693     3.9693     0.0000
  4 C      6.0767     6.0000    -0.0767     3.9701     3.9701     0.0000
  5 C      6.0767     6.0000    -0.0767     3.9701     3.9701    -0.0000
  6 H      0.9224     1.0000     0.0776     0.9940     0.9940     0.0000
  7 H      0.9224     1.0000     0.0776     0.9940     0.9940     0.0000
  8 H      0.9210     1.0000     0.0790     0.9938     0.9938     0.0000
  9 H      0.9210     1.0000     0.0790     0.9938     0.9938    -0.0000
 10 C      6.0760     6.0000    -0.0760     3.9682     3.9682     0.0000
 11 C      6.0760     6.0000    -0.0760     3.9682     3.9682    -0.0000
 12 H      0.9237     1.0000     0.0763     0.9942     0.9942     0.0000
 13 H      0.9237     1.0000     0.0763     0.9942     0.9942    -0.0000
 14 C      6.1541     6.0000    -0.1541     3.9649     3.9649     0.0000
 15 C      6.1541     6.0000    -0.1541     3.9649     3.9649    -0.0000
 16 H      0.9242     1.0000     0.0758     0.9942     0.9942     0.0000
 17 H      0.9242     1.0000     0.0758     0.9942     0.9942    -0.0000
 18 H      0.9210     1.0000     0.0790     0.9938     0.9938    -0.0000
 19 H      0.9210     1.0000     0.0790     0.9938     0.9938     0.0000

  Mayer bond orders larger than 0.1
B(  0-C ,  2-C ) :   1.3631 B(  0-C ,  5-C ) :   1.3652 B(  0-C , 11-C ) :   1.0665 
B(  1-C ,  3-C ) :   1.3631 B(  1-C ,  4-C ) :   1.3652 B(  1-C , 10-C ) :   1.0665 
B(  2-C ,  4-C ) :   1.4652 B(  2-C ,  6-H ) :   0.9614 B(  3-C ,  5-C ) :   1.4652 
B(  3-C ,  7-H ) :   0.9614 B(  4-C ,  5-C ) :   0.1022 B(  4-C ,  8-H ) :   0.9595 
B(  5-C ,  9-H ) :   0.9595 B( 10-C , 12-H ) :   0.9592 B( 10-C , 14-C ) :   1.9013 
B( 11-C , 13-H ) :   0.9592 B( 11-C , 15-C ) :   1.9013 B( 14-C , 16-H ) :   0.9664 
B( 14-C , 18-H ) :   0.9693 B( 15-C , 17-H ) :   0.9664 B( 15-C , 19-H ) :   0.9693 


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

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

Total time                  ....      12.782 sec
Sum of individual times     ....      12.773 sec  ( 99.9%)

Fock matrix formation       ....      10.908 sec  ( 85.3%)
  XC integration            ....       2.340 sec  ( 21.5% of F)
    Basis function eval.    ....       1.499 sec  ( 64.0% of XC)
    Density eval.           ....       0.258 sec  ( 11.0% of XC)
    XC-Functional eval.     ....       0.311 sec  ( 13.3% of XC)
    XC-Potential eval.      ....       0.219 sec  (  9.3% of XC)
Diagonalization             ....       0.004 sec  (  0.0%)
Density matrix formation    ....       0.000 sec  (  0.0%)
Population analysis         ....       0.001 sec  (  0.0%)
Initial guess               ....       0.373 sec  (  2.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.001 sec  (  0.0%)
SOSCF solution              ....       0.011 sec  (  0.1%)
Grid generation             ....       1.473 sec  ( 11.5%)

-------------------------   --------------------
FINAL SINGLE POINT ENERGY      -382.050758039645
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... dvb_ir.gbw
Electron density file                           ... dvb_ir.scfp.tmp
The origin for moment calculation is the CENTER OF MASS  = ( 0.000000,  0.000000  0.000000)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.00000      -0.00000      -0.00000
Nuclear contribution   :      0.00000       0.00000       0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.00000      -0.00000      -0.00000
                        -----------------------------------------
Magnitude (a.u.)       :      0.00000
Magnitude (Debye)      :      0.00000


-------------------------------------------------------------------------------
                               ORCA SCF HESSIAN
-------------------------------------------------------------------------------

Hessian of the Kohn-Sham DFT energy:
Kohn-Sham wavefunction type                      ... RKS
Hartree-Fock exchange scaling                    ...    0.200
Number of operators                              ...    1
Number of atoms                                  ...   20
Basis set dimensions                             ...   60
Integral neglect threshold                       ... 1.0e-10
Integral primitive cutoff                        ... 1.0e-11

Setting up DFT Hessian calculations              ... 
Electron density on the grid                     ... found on disk
Electron density on the final grid               ... found on disk
Building xc-kernel on the grid                   ... done   (      0.1 sec)
Building xc-kernel on the final grid             ... done   (      0.2 sec)
                                                     done   (      0.3 sec)

Nuclear repulsion Hessian                        ... done   (      0.0 sec)

----------------------------------------------
Forming right-hand sides of CP-SCF equations     ...
----------------------------------------------
One electron integral derivatives                ... done   (      0.2 sec)
Transforming the overlap derivative matrices     ... done   (      0.1 sec)
Making the Q(x) pseudodensities                  ... done   (      0.0 sec)
Adding the E*S(x)*S(y) terms to the Hessian      ... done   (      0.0 sec)
Calculating energy weighted overlap derivatives  ... done   (      0.0 sec)
Two electron integral derivatives                ... done   (      3.9 sec)
Exchange-correlation integral derivatives        ... done   (     19.6 sec)
tr(F(y)Q(x)) contribution to the Hessian         ... done   (      0.0 sec)
Response fock operator R(S(x))                   ... done   (      4.9 sec)
XC Response fock operator R(S(x))                ... done   (      9.8 sec)
tr(F(y)S(x)) contribution to the Hessian         ... done   (      0.0 sec)
Transforming and finalizing RHSs                 ... done   (      0.0 sec)

----------------------------------------------
Solving the CP-SCF equations                     ...
----------------------------------------------
     CP-SCF ITERATION   0: 
     CP-SCF ITERATION   1:      0.001120729166
     CP-SCF ITERATION   2:      0.000303241671
     CP-SCF ITERATION   3:      0.000014326795
     CP-SCF ITERATION   4:      0.000001221972
     CP-SCF ITERATION   5:      0.000000872790

                                                 ... done   (     73.4 sec)
Forming perturbed density Hessian contributions  ... done   (      0.0 sec)
Making the perturbed densities                   ... done   (      0.0 sec)
2nd integral derivative contribs                 ... done   (     29.4 sec)
Exchange-correlation Hessian                     ... done   (     25.9 sec)
Dipol derivatives                                ... done   (      0.5 sec)

Total SCF Hessian time: 0 days 0 hours 2 min 48 sec 

Writing the Hessian file to the disk             ... done


-----------------------
VIBRATIONAL FREQUENCIES
-----------------------

   0:         0.00 cm**-1
   1:         0.00 cm**-1
   2:         0.00 cm**-1
   3:         0.00 cm**-1
   4:         0.00 cm**-1
   5:         0.00 cm**-1
   6:        45.75 cm**-1
   7:        78.40 cm**-1
   8:       150.60 cm**-1
   9:       180.11 cm**-1
  10:       264.98 cm**-1
  11:       300.47 cm**-1
  12:       407.63 cm**-1
  13:       423.66 cm**-1
  14:       468.46 cm**-1
  15:       487.28 cm**-1
  16:       577.95 cm**-1
  17:       656.63 cm**-1
  18:       673.11 cm**-1
  19:       706.11 cm**-1
  20:       734.54 cm**-1
  21:       809.77 cm**-1
  22:       862.07 cm**-1
  23:       892.00 cm**-1
  24:       895.08 cm**-1
  25:       979.17 cm**-1
  26:       979.27 cm**-1
  27:      1016.16 cm**-1
  28:      1034.70 cm**-1
  29:      1072.97 cm**-1
  30:      1101.62 cm**-1
  31:      1106.31 cm**-1
  32:      1106.46 cm**-1
  33:      1110.14 cm**-1
  34:      1203.93 cm**-1
  35:      1260.84 cm**-1
  36:      1284.10 cm**-1
  37:      1295.99 cm**-1
  38:      1350.00 cm**-1
  39:      1398.09 cm**-1
  40:      1421.69 cm**-1
  41:      1427.17 cm**-1
  42:      1514.14 cm**-1
  43:      1564.63 cm**-1
  44:      1574.46 cm**-1
  45:      1639.20 cm**-1
  46:      1690.44 cm**-1
  47:      1738.13 cm**-1
  48:      1813.54 cm**-1
  49:      1814.48 cm**-1
  50:      3393.75 cm**-1
  51:      3394.38 cm**-1
  52:      3432.49 cm**-1
  53:      3432.53 cm**-1
  54:      3447.32 cm**-1
  55:      3450.90 cm**-1
  56:      3470.82 cm**-1
  57:      3473.99 cm**-1
  58:      3546.07 cm**-1
  59:      3546.08 cm**-1


------------
NORMAL MODES
------------

These modes are the cartesian displacements weighted by the diagonal matrix
M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
Thus, these vectors are normalized but *not* orthogonal

                  0          1          2          3          4          5    
      0       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      1       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      2       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      3       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      4       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      5       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      6       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      7       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      8       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      9       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     10       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     11       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     12       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     13       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     14       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     15       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     16       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     17       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     18       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     19       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     20       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     21       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     22       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     23       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     24       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     25       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     26       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     27       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     28       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     29       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     30       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     31       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     32       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     33       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     34       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     35       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     36       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     37       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     38       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     39       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     40       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     41       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     42       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     43       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     44       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     45       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     46       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     47       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     48       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     49       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     50       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     51       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     52       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     53       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     54       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     55       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     56       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     57       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     58       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     59       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
                  6          7          8          9         10         11    
      0      -0.000000   0.000000   0.000000   0.036584   0.022867   0.000000
      1       0.000000  -0.000000  -0.000000  -0.099809   0.126140   0.000000
      2       0.078859   0.085541  -0.030980   0.000000  -0.000000   0.182132
      3      -0.000000  -0.000000   0.000000   0.036584  -0.022867  -0.000000
      4      -0.000000   0.000000  -0.000000  -0.099809  -0.126140  -0.000000
      5       0.078859  -0.085541  -0.030980  -0.000000   0.000000  -0.182132
      6      -0.000000  -0.000000   0.000000   0.043766   0.087305   0.000000
      7       0.000000  -0.000000  -0.000000  -0.108267   0.079441   0.000000
      8       0.100612  -0.041604  -0.083491   0.000000  -0.000000   0.120085
      9      -0.000000   0.000000   0.000000   0.043766  -0.087305  -0.000000
     10      -0.000000   0.000000  -0.000000  -0.108267  -0.079441  -0.000000
     11       0.100612   0.041604  -0.083491   0.000000   0.000000  -0.120085
     12      -0.000000  -0.000000   0.000000   0.030424   0.079299   0.000000
     13      -0.000000   0.000000  -0.000000  -0.108675  -0.068922  -0.000000
     14       0.093809  -0.132193  -0.096345   0.000000   0.000000  -0.099111
     15      -0.000000  -0.000000   0.000000   0.030424  -0.079299  -0.000000
     16       0.000000  -0.000000  -0.000000  -0.108675   0.068922   0.000000
     17       0.093809   0.132193  -0.096345   0.000000  -0.000000   0.099111
     18      -0.000000  -0.000000   0.000000   0.044315   0.168684   0.000000
     19      -0.000000  -0.000000  -0.000000  -0.109010   0.125599   0.000000
     20       0.108932  -0.082922  -0.064243   0.000000   0.000000   0.183294
     21      -0.000000  -0.000000   0.000000   0.044315  -0.168684  -0.000000
     22      -0.000000   0.000000  -0.000000  -0.109010  -0.125599  -0.000000
     23       0.108932   0.082922  -0.064243   0.000000   0.000000  -0.183294
     24       0.000000  -0.000000  -0.000000   0.022581   0.167525   0.000000
     25      -0.000000   0.000000  -0.000000  -0.106915  -0.122634  -0.000000
     26       0.102104  -0.249683  -0.084055  -0.000000   0.000000  -0.127694
     27      -0.000000  -0.000000  -0.000000   0.022581  -0.167525  -0.000000
     28       0.000000  -0.000000  -0.000000  -0.106915   0.122634   0.000000
     29       0.102104   0.249683  -0.084055   0.000000   0.000000   0.127694
     30      -0.000000  -0.000000   0.000000   0.043040  -0.032887  -0.000000
     31       0.000000   0.000000   0.000000   0.064120  -0.061071  -0.000000
     32       0.025428  -0.138757   0.183610  -0.000000  -0.000000   0.055173
     33      -0.000000  -0.000000   0.000000   0.043040   0.032887   0.000000
     34       0.000000   0.000000   0.000000   0.064120   0.061071   0.000000
     35       0.025428   0.138757   0.183610  -0.000000   0.000000  -0.055173
     36      -0.000000  -0.000000   0.000000   0.199002   0.089637  -0.000000
     37       0.000000  -0.000000   0.000000   0.129381  -0.008862  -0.000000
     38       0.216093  -0.393753   0.518696  -0.000000  -0.000000   0.397512
     39      -0.000000   0.000000   0.000000   0.199002  -0.089637  -0.000000
     40       0.000000   0.000000   0.000000   0.129381   0.008862  -0.000000
     41       0.216094   0.393753   0.518696  -0.000000   0.000000  -0.397512
     42       0.000000   0.000000  -0.000000  -0.139471  -0.218303  -0.000000
     43      -0.000000  -0.000000   0.000000   0.212759   0.084624   0.000000
     44      -0.267958   0.146762   0.007876  -0.000000   0.000000   0.031604
     45       0.000000  -0.000000  -0.000000  -0.139471   0.218303   0.000000
     46      -0.000000  -0.000000   0.000000   0.212759  -0.084624  -0.000000
     47      -0.267958  -0.146761   0.007876  -0.000000  -0.000000  -0.031604
     48       0.000000   0.000000  -0.000000  -0.322433  -0.417598  -0.000000
     49       0.000000   0.000000   0.000000   0.148987   0.014188   0.000000
     50      -0.493128   0.445412  -0.351960   0.000000   0.000000  -0.319577
     51       0.000000   0.000000  -0.000000  -0.322433   0.417598   0.000000
     52      -0.000000  -0.000000   0.000000   0.148987  -0.014188  -0.000000
     53      -0.493128  -0.445412  -0.351960   0.000000  -0.000000   0.319577
     54       0.000000   0.000000  -0.000000  -0.114365  -0.191690  -0.000000
     55      -0.000000  -0.000000   0.000000   0.412645   0.303618   0.000000
     56      -0.300412   0.100168   0.211894  -0.000000  -0.000000   0.358461
     57       0.000000   0.000000  -0.000000  -0.114365   0.191690   0.000000
     58      -0.000000  -0.000000   0.000000   0.412645  -0.303618  -0.000000
     59      -0.300412  -0.100167   0.211894  -0.000000   0.000000  -0.358461
                 12         13         14         15         16         17    
      0       0.154345   0.000000   0.000000  -0.052190   0.104107   0.000000
      1      -0.112626  -0.000000   0.000000  -0.051072   0.082370   0.000000
      2      -0.000000   0.019598   0.197515   0.000000  -0.000000  -0.038923
      3      -0.154345  -0.000000  -0.000000  -0.052190  -0.104107  -0.000000
      4       0.112626   0.000000  -0.000000  -0.051072  -0.082370  -0.000000
      5      -0.000000   0.019598   0.197515   0.000000  -0.000000   0.038923
      6      -0.050859  -0.000000   0.000000  -0.072260   0.041358   0.000000
      7      -0.014179  -0.000000   0.000000  -0.088455   0.142216   0.000000
      8      -0.000000   0.209799  -0.093333  -0.000000   0.000000   0.117805
      9       0.050859   0.000000   0.000000  -0.072260  -0.041358   0.000000
     10       0.014179   0.000000  -0.000000  -0.088455  -0.142216  -0.000000
     11      -0.000000   0.209799  -0.093333  -0.000000   0.000000  -0.117805
     12      -0.088606  -0.000000   0.000000  -0.088146   0.025280  -0.000000
     13       0.141507   0.000000  -0.000000  -0.093207  -0.019744  -0.000000
     14       0.000000  -0.217308  -0.059162   0.000000   0.000000  -0.112936
     15       0.088606   0.000000   0.000000  -0.088146  -0.025280   0.000000
     16      -0.141507  -0.000000   0.000000  -0.093207   0.019744   0.000000
     17       0.000000  -0.217308  -0.059162   0.000000   0.000000   0.112936
     18      -0.236272  -0.000000   0.000000  -0.082668   0.062261  -0.000000
     19      -0.123608  -0.000000   0.000000  -0.097798   0.155429   0.000000
     20      -0.000000   0.402888  -0.341773  -0.000000   0.000000   0.160492
     21       0.236272   0.000000  -0.000000  -0.082668  -0.062261   0.000000
     22       0.123608   0.000000  -0.000000  -0.097798  -0.155429   0.000000
     23      -0.000000   0.402888  -0.341773  -0.000000   0.000000  -0.160492
     24      -0.097621  -0.000000   0.000000  -0.084920   0.208770   0.000000
     25       0.144789   0.000000  -0.000000  -0.095318  -0.125596  -0.000000
     26       0.000000  -0.490724  -0.286381  -0.000000   0.000000  -0.193738
     27       0.097621  -0.000000  -0.000000  -0.084921  -0.208770   0.000000
     28      -0.144789  -0.000000   0.000000  -0.095318   0.125596   0.000000
     29       0.000000  -0.490724  -0.286381   0.000000   0.000000   0.193738
     30      -0.237759  -0.000000  -0.000000  -0.004236  -0.120886  -0.000000
     31      -0.045297  -0.000000   0.000000   0.177253   0.153864  -0.000000
     32       0.000000  -0.004063   0.064209   0.000000  -0.000000   0.138865
     33       0.237759   0.000000   0.000000  -0.004236   0.120886  -0.000000
     34       0.045297   0.000000  -0.000000   0.177253  -0.153864  -0.000000
     35       0.000000  -0.004063   0.064209  -0.000000   0.000000  -0.138865
     36      -0.346923  -0.000000  -0.000000   0.022808  -0.079488   0.000000
     37      -0.086282  -0.000000   0.000000   0.184853   0.170856   0.000000
     38       0.000000  -0.024350  -0.203682  -0.000000   0.000000  -0.186850
     39       0.346923   0.000000   0.000000   0.022808   0.079488  -0.000000
     40       0.086282   0.000000  -0.000000   0.184853  -0.170856  -0.000000
     41      -0.000000  -0.024350  -0.203682  -0.000000   0.000000   0.186850
     42      -0.181357  -0.000000  -0.000000   0.177261   0.054068  -0.000000
     43      -0.117545  -0.000000  -0.000000   0.062365   0.031494  -0.000000
     44      -0.000000   0.000987  -0.027920   0.000000   0.000000  -0.023222
     45       0.181357   0.000000   0.000000   0.177261  -0.054068  -0.000000
     46       0.117545   0.000000  -0.000000   0.062365  -0.031494   0.000000
     47       0.000000   0.000987  -0.027920   0.000000   0.000000   0.023222
     48      -0.130010  -0.000000   0.000000   0.473902   0.405911   0.000000
     49      -0.101949  -0.000000   0.000000   0.167386   0.153379   0.000000
     50      -0.000000   0.050490   0.243088   0.000000   0.000000   0.299157
     51       0.130010   0.000000  -0.000000   0.473902  -0.405911  -0.000000
     52       0.101949   0.000000  -0.000000   0.167386  -0.153379  -0.000000
     53      -0.000000   0.050490   0.243088   0.000000   0.000000  -0.299157
     54      -0.192552  -0.000000  -0.000000   0.142386   0.010755  -0.000000
     55      -0.183772  -0.000000  -0.000000  -0.241155  -0.325426  -0.000000
     56       0.000000  -0.045707  -0.380097  -0.000000   0.000000  -0.514130
     57       0.192552   0.000000   0.000000   0.142386  -0.010755  -0.000000
     58       0.183772   0.000000   0.000000  -0.241155   0.325426   0.000000
     59       0.000000  -0.045707  -0.380097   0.000000  -0.000000   0.514130
                 18         19         20         21         22         23    
      0       0.018307  -0.000000  -0.018065   0.000000  -0.078393  -0.000000
      1      -0.104129   0.000000  -0.000179  -0.000000   0.002592   0.000000
      2      -0.000000   0.083377  -0.000000   0.258890  -0.000000   0.002444
      3      -0.018307  -0.000000  -0.018065   0.000000   0.078393   0.000000
      4       0.104129  -0.000000  -0.000179   0.000000  -0.002592  -0.000000
      5       0.000000   0.083377  -0.000000  -0.258890  -0.000000  -0.002444
      6       0.294090   0.000000   0.143877   0.000000   0.044085  -0.000000
      7      -0.187566  -0.000000  -0.045043  -0.000000  -0.240831  -0.000000
      8       0.000000   0.016007   0.000000  -0.106032   0.000000   0.070935
      9      -0.294090   0.000000   0.143877  -0.000000  -0.044085  -0.000000
     10       0.187566  -0.000000  -0.045043   0.000000   0.240831   0.000000
     11      -0.000000   0.016007   0.000000   0.106032   0.000000  -0.070935
     12       0.291149   0.000000   0.133952   0.000000  -0.030441  -0.000000
     13       0.212744  -0.000000  -0.002925  -0.000000  -0.257007  -0.000000
     14      -0.000000   0.020718   0.000000   0.103167  -0.000000   0.079137
     15      -0.291149   0.000000   0.133952  -0.000000   0.030441   0.000000
     16      -0.212744   0.000000  -0.002925   0.000000   0.257007   0.000000
     17       0.000000   0.020718  -0.000000  -0.103167   0.000000  -0.079137
     18       0.193105   0.000000   0.227484   0.000000   0.235167  -0.000000
     19      -0.246916  -0.000000   0.003117  -0.000000  -0.148517  -0.000000
     20       0.000000  -0.311308   0.000000  -0.282384   0.000000  -0.483997
     21      -0.193105   0.000000   0.227484  -0.000000  -0.235167  -0.000000
     22       0.246916   0.000000   0.003117   0.000000   0.148517  -0.000000
     23      -0.000000  -0.311308   0.000000   0.282384  -0.000000   0.483997
     24       0.211316   0.000000   0.211151   0.000000  -0.183891  -0.000000
     25       0.258878  -0.000000  -0.051286  -0.000000  -0.186687   0.000000
     26      -0.000000  -0.307582   0.000000   0.283155   0.000000  -0.503925
     27      -0.211316   0.000000   0.211151  -0.000000   0.183891   0.000000
     28      -0.258878  -0.000000  -0.051286   0.000000   0.186687   0.000000
     29       0.000000  -0.307582   0.000000  -0.283155  -0.000000   0.503925
     30      -0.020651  -0.000000  -0.201839  -0.000000  -0.120964   0.000000
     31       0.052528   0.000000   0.096204   0.000000   0.058850  -0.000000
     32       0.000000  -0.115550   0.000000   0.122399  -0.000000   0.000706
     33       0.020651  -0.000000  -0.201839   0.000000   0.120964   0.000000
     34      -0.052528   0.000000   0.096204  -0.000000  -0.058850  -0.000000
     35       0.000000  -0.115550   0.000000  -0.122399  -0.000000  -0.000706
     36      -0.009935  -0.000000  -0.208515   0.000000  -0.127846   0.000000
     37       0.057017   0.000000   0.101644   0.000000   0.064207   0.000000
     38      -0.000000   0.181670  -0.000000  -0.160088  -0.000000   0.001666
     39       0.009935  -0.000000  -0.208515   0.000000   0.127846  -0.000000
     40      -0.057017   0.000000   0.101644  -0.000000  -0.064207  -0.000000
     41      -0.000000   0.181670  -0.000000   0.160088  -0.000000  -0.001666
     42       0.014830  -0.000000  -0.086948   0.000000  -0.073223  -0.000000
     43       0.043281  -0.000000  -0.026526  -0.000000  -0.015172   0.000000
     44      -0.000000   0.016871  -0.000000  -0.010957   0.000000  -0.001876
     45      -0.014830  -0.000000  -0.086948  -0.000000   0.073223   0.000000
     46      -0.043281  -0.000000  -0.026526  -0.000000   0.015172   0.000000
     47      -0.000000   0.016871  -0.000000   0.010957   0.000000   0.001876
     48       0.107578   0.000000   0.252600  -0.000000   0.198862   0.000000
     49       0.075004   0.000000   0.087202  -0.000000   0.076587   0.000000
     50       0.000000  -0.253740   0.000000   0.208306  -0.000000  -0.012127
     51      -0.107578   0.000000   0.252600  -0.000000  -0.198862  -0.000000
     52      -0.075004   0.000000   0.087202  -0.000000  -0.076587  -0.000000
     53       0.000000  -0.253740   0.000000  -0.208306  -0.000000   0.012127
     54       0.005482  -0.000000  -0.136894   0.000000  -0.117389  -0.000000
     55      -0.036576  -0.000000  -0.397241   0.000000  -0.342856  -0.000000
     56      -0.000000   0.435682  -0.000000  -0.408718  -0.000000   0.018759
     57      -0.005482  -0.000000  -0.136894  -0.000000   0.117389   0.000000
     58       0.036576  -0.000000  -0.397241   0.000000   0.342856   0.000000
     59      -0.000000   0.435682  -0.000000   0.408718  -0.000000  -0.018760
                 24         25         26         27         28         29    
      0       0.000000   0.000000   0.000000   0.000000  -0.000000  -0.046185
      1      -0.000000  -0.000000   0.000000   0.000000  -0.000000   0.006319
      2      -0.125859  -0.004331   0.005620  -0.020298   0.000649  -0.000000
      3       0.000000   0.000000  -0.000000  -0.000000  -0.000000  -0.046185
      4      -0.000000   0.000000  -0.000000   0.000000   0.000000   0.006319
      5      -0.125859   0.004331   0.005620   0.020298   0.000649  -0.000000
      6      -0.000000   0.000000   0.000000  -0.000000  -0.000000   0.035620
      7       0.000000   0.000000   0.000000   0.000000  -0.000000  -0.208262
      8       0.073519   0.000019   0.000487   0.075533  -0.087102   0.000000
      9      -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.035620
     10       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.208262
     11       0.073519  -0.000019   0.000487  -0.075533  -0.087102  -0.000000
     12      -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.028570
     13      -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.195683
     14       0.081442   0.000898  -0.004245  -0.072614   0.085144  -0.000000
     15      -0.000000  -0.000000  -0.000000  -0.000000   0.000000   0.028570
     16      -0.000000  -0.000000  -0.000000  -0.000000   0.000000   0.195683
     17       0.081442  -0.000898  -0.004245   0.072614   0.085144   0.000000
     18       0.000000   0.000000  -0.000000   0.000000   0.000000  -0.214673
     19       0.000000   0.000000  -0.000000   0.000000   0.000000  -0.362555
     20      -0.454913   0.001923  -0.007294  -0.507242   0.503643  -0.000000
     21      -0.000000   0.000000   0.000000   0.000000  -0.000000  -0.214673
     22       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.362555
     23      -0.454914  -0.001923  -0.007294   0.507242   0.503643   0.000000
     24      -0.000000  -0.000000  -0.000000   0.000000   0.000000  -0.257860
     25      -0.000000   0.000000   0.000000  -0.000000   0.000000   0.368679
     26      -0.467705  -0.012554   0.021999   0.478338  -0.480561   0.000000
     27      -0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.257860
     28      -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.368679
     29      -0.467706   0.012554   0.021998  -0.478338  -0.480561  -0.000000
     30       0.000000  -0.000000   0.000000   0.000000  -0.000000  -0.003329
     31      -0.000000  -0.000000  -0.000000   0.000000   0.000000   0.005167
     32       0.062724  -0.041793  -0.042438  -0.011098  -0.000843   0.000000
     33       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.003329
     34      -0.000000  -0.000000   0.000000   0.000000   0.000000   0.005167
     35       0.062724   0.041793  -0.042438   0.011098  -0.000843   0.000000
     36       0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.037025
     37      -0.000000  -0.000000  -0.000000  -0.000000  -0.000000  -0.010121
     38      -0.036550   0.016985   0.017239  -0.023937  -0.003076  -0.000000
     39       0.000000   0.000000  -0.000000  -0.000000  -0.000000  -0.037025
     40       0.000000  -0.000000   0.000000  -0.000000   0.000000  -0.010121
     41      -0.036550  -0.016985   0.017239   0.023937  -0.003076  -0.000000
     42      -0.000000  -0.000000  -0.000000   0.000000   0.000000   0.031534
     43       0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.005942
     44      -0.001858   0.120199   0.120358   0.001749   0.002926   0.000000
     45       0.000000  -0.000000  -0.000000   0.000000   0.000000   0.031534
     46       0.000000   0.000000  -0.000000  -0.000000  -0.000000  -0.005942
     47      -0.001858  -0.120198   0.120359  -0.001749   0.002926  -0.000000
     48       0.000000   0.000000  -0.000000  -0.000000  -0.000000  -0.092032
     49       0.000000  -0.000000  -0.000000  -0.000000  -0.000000  -0.047373
     50       0.075458  -0.496076  -0.496386  -0.028828  -0.022443  -0.000000
     51      -0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.092032
     52      -0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.047373
     53       0.075458   0.496072  -0.496390   0.028828  -0.022443  -0.000000
     54       0.000000  -0.000000   0.000000   0.000000   0.000000   0.050956
     55       0.000000   0.000000   0.000000   0.000000   0.000000   0.135198
     56      -0.188306  -0.487082  -0.486236   0.031275  -0.006793  -0.000000
     57       0.000000  -0.000000  -0.000000   0.000000   0.000000   0.050957
     58       0.000000  -0.000000  -0.000000   0.000000   0.000000   0.135198
     59      -0.188306   0.487078  -0.486240  -0.031275  -0.006793   0.000000
                 30         31         32         33         34         35    
      0       0.039209  -0.000000   0.000000   0.068486   0.042715   0.073145
      1      -0.050504   0.000000  -0.000000  -0.012180   0.041135   0.008452
      2      -0.000000   0.000885   0.001991  -0.000000  -0.000000   0.000000
      3       0.039209   0.000000  -0.000000  -0.068486   0.042715  -0.073145
      4      -0.050504   0.000000  -0.000000   0.012180   0.041135  -0.008452
      5       0.000000   0.000885  -0.001991   0.000000   0.000000   0.000000
      6      -0.027099  -0.000000  -0.000000   0.037274   0.058651  -0.018847
      7       0.020270   0.000000   0.000000  -0.018420  -0.022579  -0.044730
      8      -0.000000   0.003080   0.002738   0.000000   0.000000  -0.000000
      9      -0.027099   0.000000  -0.000000  -0.037274   0.058651   0.018847
     10       0.020270   0.000000   0.000000   0.018420  -0.022579   0.044730
     11      -0.000000   0.003080  -0.002738   0.000000  -0.000000  -0.000000
     12      -0.002626   0.000000  -0.000000  -0.013988  -0.078068   0.014526
     13       0.058765  -0.000000  -0.000000  -0.051849  -0.032155  -0.033064
     14      -0.000000  -0.003171   0.002299   0.000000  -0.000000   0.000000
     15      -0.002626  -0.000000   0.000000   0.013988  -0.078068  -0.014526
     16       0.058765  -0.000000   0.000000   0.051849  -0.032155   0.033064
     17       0.000000  -0.003171  -0.002299  -0.000000   0.000000  -0.000000
     18      -0.204405   0.000000  -0.000000   0.071366   0.369204  -0.433392
     19      -0.077249   0.000000  -0.000000  -0.004787   0.143606  -0.286882
     20       0.000000  -0.004810  -0.026592   0.000000  -0.000000   0.000000
     21      -0.204405   0.000000  -0.000000  -0.071366   0.369204   0.433393
     22      -0.077249   0.000000  -0.000000   0.004787   0.143606   0.286882
     23       0.000000  -0.004810   0.026592  -0.000000   0.000000   0.000000
     24      -0.005709   0.000000   0.000000   0.049205  -0.512374   0.374965
     25       0.068103  -0.000000  -0.000000  -0.096138   0.207495  -0.243083
     26       0.000000  -0.004352   0.018563  -0.000000   0.000000  -0.000000
     27      -0.005709   0.000000  -0.000000  -0.049205  -0.512374  -0.374965
     28       0.068103  -0.000000   0.000000   0.096138   0.207495   0.243083
     29      -0.000000  -0.004352  -0.018562   0.000000  -0.000000   0.000000
     30       0.041422   0.000000   0.000000  -0.037442   0.011222   0.028532
     31      -0.048113  -0.000000  -0.000000   0.047619  -0.006977  -0.023480
     32       0.000000   0.060950  -0.061541   0.000000  -0.000000  -0.000000
     33       0.041422  -0.000000   0.000000   0.037442   0.011222  -0.028532
     34      -0.048113   0.000000  -0.000000  -0.047619  -0.006977   0.023480
     35      -0.000000   0.060952   0.061540  -0.000000   0.000000   0.000000
     36       0.340348   0.000000   0.000000  -0.324649   0.033668   0.123731
     37       0.074517   0.000000   0.000000  -0.071838   0.003668   0.011048
     38      -0.000000  -0.576949   0.576785  -0.000000   0.000000   0.000000
     39       0.340348  -0.000000   0.000000   0.324649   0.033668  -0.123731
     40       0.074517  -0.000000   0.000000   0.071838   0.003668  -0.011048
     41       0.000000  -0.576959  -0.576774   0.000000  -0.000000  -0.000000
     42      -0.077866  -0.000000   0.000000   0.093584  -0.025233  -0.000019
     43       0.033066   0.000000   0.000000  -0.027499  -0.000102   0.009256
     44      -0.000000  -0.004910   0.005020  -0.000000  -0.000000   0.000000
     45      -0.077866   0.000000  -0.000000  -0.093584  -0.025233   0.000019
     46       0.033066  -0.000000   0.000000   0.027499  -0.000102  -0.009256
     47      -0.000000  -0.004910  -0.005020   0.000000  -0.000000  -0.000000
     48       0.323893   0.000000   0.000000  -0.326569   0.042090   0.056965
     49       0.168227   0.000000   0.000000  -0.167673   0.021360   0.030205
     50      -0.000000  -0.327666   0.326849  -0.000000   0.000000  -0.000000
     51       0.323893  -0.000000   0.000000   0.326569   0.042090  -0.056965
     52       0.168227  -0.000000   0.000000   0.167673   0.021360  -0.030205
     53       0.000000  -0.327672  -0.326843   0.000000  -0.000000   0.000000
     54      -0.132883  -0.000000  -0.000000   0.154935  -0.043252   0.001490
     55      -0.394266  -0.000000  -0.000000   0.437334  -0.129740   0.007606
     56       0.000000   0.236547  -0.235833   0.000000   0.000000  -0.000000
     57      -0.132883   0.000000  -0.000000  -0.154935  -0.043252  -0.001490
     58      -0.394266   0.000000  -0.000000  -0.437334  -0.129740  -0.007606
     59      -0.000000   0.236551   0.235829  -0.000000  -0.000000   0.000000
                 36         37         38         39         40         41    
      0      -0.184780   0.212353  -0.126810   0.027802  -0.007876  -0.006892
      1      -0.093596   0.037510   0.271156  -0.089117  -0.024656   0.050280
      2       0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
      3      -0.184780  -0.212353  -0.126810  -0.027802  -0.007876   0.006892
      4      -0.093596  -0.037510   0.271156   0.089117  -0.024656  -0.050280
      5      -0.000000  -0.000000  -0.000000   0.000000  -0.000000  -0.000000
      6       0.071773   0.105221  -0.167798  -0.013494   0.032957   0.018670
      7       0.012461  -0.046456  -0.153893  -0.009525   0.005114   0.014875
      8      -0.000000  -0.000000  -0.000000   0.000000  -0.000000  -0.000000
      9       0.071773  -0.105221  -0.167798   0.013494   0.032957  -0.018670
     10       0.012461   0.046456  -0.153893   0.009525   0.005114  -0.014875
     11      -0.000000  -0.000000   0.000000   0.000000   0.000000  -0.000000
     12      -0.040436  -0.117904   0.170260  -0.041173  -0.029594   0.017666
     13       0.078360  -0.014271  -0.081330   0.006608   0.014170  -0.011383
     14       0.000000   0.000000   0.000000  -0.000000   0.000000   0.000000
     15      -0.040436   0.117904   0.170260   0.041173  -0.029594  -0.017666
     16       0.078360   0.014271  -0.081330  -0.006608   0.014170   0.011383
     17      -0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000000
     18       0.463407   0.200627   0.354353   0.365086  -0.005318  -0.233750
     19       0.241821  -0.016886   0.141332   0.206981  -0.019215  -0.128782
     20      -0.000000   0.000000   0.000000  -0.000000   0.000000   0.000000
     21       0.463406  -0.200627   0.354353  -0.365086  -0.005318   0.233750
     22       0.241821   0.016886   0.141332  -0.206981  -0.019215   0.128782
     23       0.000000   0.000000  -0.000000  -0.000000   0.000000   0.000000
     24       0.207358  -0.426782   0.137345   0.347177   0.034868  -0.224071
     25      -0.064336   0.144077  -0.067309  -0.220369  -0.023947   0.128282
     26       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.000000
     27       0.207358   0.426782   0.137345  -0.347177   0.034868   0.224071
     28      -0.064337  -0.144077  -0.067309   0.220369  -0.023947  -0.128282
     29       0.000000  -0.000000   0.000000   0.000000  -0.000000  -0.000000
     30       0.033533   0.063872   0.093842   0.043092   0.023896   0.008557
     31      -0.039673  -0.066830  -0.092287  -0.055883  -0.068070  -0.050756
     32      -0.000000   0.000000  -0.000000   0.000000   0.000000   0.000000
     33       0.033533  -0.063872   0.093842  -0.043092   0.023896  -0.008557
     34      -0.039673   0.066830  -0.092287   0.055883  -0.068070   0.050756
     35      -0.000000   0.000000   0.000000  -0.000000   0.000000   0.000000
     36       0.314846   0.377671   0.123143  -0.227272  -0.522694  -0.460687
     37       0.065204   0.048448  -0.092078  -0.175263  -0.306890  -0.255558
     38       0.000000   0.000000   0.000000  -0.000000   0.000000  -0.000000
     39       0.314847  -0.377671   0.123143   0.227272  -0.522694   0.460687
     40       0.065204  -0.048448  -0.092078   0.175263  -0.306891   0.255558
     41       0.000000  -0.000000  -0.000000   0.000000   0.000000  -0.000000
     42       0.027783   0.019909  -0.037678  -0.018001  -0.001554   0.005227
     43       0.011573   0.032314   0.054850   0.049236   0.082754   0.070558
     44       0.000000  -0.000000   0.000000   0.000000  -0.000000  -0.000000
     45       0.027783  -0.019909  -0.037678   0.018001  -0.001554  -0.005227
     46       0.011573  -0.032314   0.054850  -0.049236   0.082754  -0.070558
     47      -0.000000   0.000000  -0.000000   0.000000  -0.000000   0.000000
     48       0.067704   0.143545   0.253758   0.191494   0.276624   0.217027
     49       0.028889   0.080147   0.160172   0.127592   0.191611   0.154742
     50       0.000000   0.000000   0.000000  -0.000000   0.000000   0.000000
     51       0.067704  -0.143545   0.253758  -0.191494   0.276624  -0.217027
     52       0.028889  -0.080147   0.160172  -0.127592   0.191611  -0.154742
     53       0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
     54       0.044454   0.024909  -0.056139  -0.022837   0.004084   0.011145
     55       0.096311   0.010421  -0.124190  -0.021946   0.047500   0.046444
     56      -0.000000  -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
     57       0.044454  -0.024909  -0.056139   0.022837   0.004084  -0.011145
     58       0.096311  -0.010421  -0.124190   0.021946   0.047500  -0.046444
     59      -0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000
                 42         43         44         45         46         47    
      0      -0.017317  -0.033934  -0.012989   0.165395  -0.018907   0.190392
      1       0.135247   0.016567  -0.047486  -0.011554   0.303450   0.021185
      2       0.000000   0.000000   0.000000   0.000000  -0.000000  -0.000000
      3      -0.017317   0.033934  -0.012989   0.165395   0.018907  -0.190392
      4       0.135247  -0.016567  -0.047486  -0.011554  -0.303450  -0.021185
      5      -0.000000  -0.000000   0.000000   0.000000   0.000000  -0.000000
      6       0.136054  -0.025367  -0.039473  -0.101930  -0.089191  -0.286445
      7      -0.047806  -0.017221  -0.006080  -0.097426  -0.184705  -0.084868
      8      -0.000000  -0.000000  -0.000000  -0.000000  -0.000000   0.000000
      9       0.136054   0.025367  -0.039473  -0.101930   0.089191   0.286445
     10      -0.047806   0.017221  -0.006080  -0.097426   0.184705   0.084868
     11       0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
     12      -0.158211   0.000883   0.021489  -0.086287  -0.097787   0.275992
     13      -0.010540   0.017367   0.027596   0.101959   0.189927  -0.061495
     14       0.000000   0.000000   0.000000   0.000000  -0.000000  -0.000000
     15      -0.158211  -0.000883   0.021489  -0.086287   0.097787  -0.275992
     16      -0.010540  -0.017367   0.027596   0.101959  -0.189927   0.061495
     17      -0.000000  -0.000000  -0.000000  -0.000000   0.000000   0.000000
     18      -0.185627   0.045569   0.120549   0.422743   0.294165   0.282414
     19      -0.259591   0.023423   0.090384   0.187830   0.008039   0.256456
     20       0.000000   0.000000   0.000000  -0.000000   0.000000   0.000000
     21      -0.185627  -0.045569   0.120549   0.422743  -0.294165  -0.282414
     22      -0.259591  -0.023423   0.090384   0.187830  -0.008039  -0.256456
     23       0.000000   0.000000  -0.000000   0.000000  -0.000000   0.000000
     24       0.364997   0.033439   0.035493   0.406095   0.331615  -0.256815
     25      -0.334223   0.002669   0.028155  -0.162914  -0.029590   0.263375
     26       0.000000  -0.000000  -0.000000  -0.000000   0.000000   0.000000
     27       0.364997  -0.033439   0.035493   0.406095  -0.331615   0.256815
     28      -0.334223  -0.002669   0.028155  -0.162914   0.029590  -0.263375
     29      -0.000000   0.000000   0.000000   0.000000  -0.000000   0.000000
     30       0.069211  -0.091001   0.071118  -0.036756  -0.034441   0.051856
     31       0.012428  -0.043433   0.044475   0.014807   0.001237   0.020901
     32      -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
     33       0.069211   0.091001   0.071118  -0.036756   0.034441  -0.051856
     34       0.012428   0.043433   0.044476   0.014807  -0.001237  -0.020901
     35       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.000000
     36       0.048449   0.197162  -0.236664  -0.033600  -0.158396  -0.055546
     37       0.008225   0.072663  -0.080472   0.022184  -0.056205  -0.022590
     38       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.000000
     39       0.048449  -0.197162  -0.236665  -0.033600   0.158396   0.055546
     40       0.008225  -0.072663  -0.080472   0.022184   0.056205   0.022590
     41      -0.000000  -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
     42      -0.031807   0.004447   0.005432  -0.014874   0.050206  -0.019930
     43      -0.015719  -0.022463   0.028196  -0.023713   0.050061  -0.019302
     44       0.000000  -0.000000   0.000000   0.000000   0.000000  -0.000000
     45      -0.031807  -0.004447   0.005432  -0.014874  -0.050206   0.019930
     46      -0.015719   0.022463   0.028196  -0.023713  -0.050061   0.019302
     47      -0.000000   0.000000   0.000000  -0.000000  -0.000000   0.000000
     48      -0.134627   0.396784  -0.394170   0.089190  -0.230953   0.064985
     49      -0.059832   0.124869  -0.119948   0.011218  -0.043109   0.005627
     50      -0.000000   0.000000  -0.000000   0.000000  -0.000000   0.000000
     51      -0.134627  -0.396784  -0.394170   0.089189   0.230953  -0.064985
     52      -0.059832  -0.124869  -0.119948   0.011218   0.043109  -0.005627
     53      -0.000000  -0.000000  -0.000000  -0.000000  -0.000000  -0.000000
     54      -0.068520   0.083597  -0.068291   0.002720   0.026032  -0.015823
     55      -0.231689   0.508644  -0.474591   0.131451  -0.179097   0.035386
     56       0.000000   0.000000  -0.000000  -0.000000  -0.000000  -0.000000
     57      -0.068520  -0.083597  -0.068291   0.002720  -0.026032   0.015823
     58      -0.231689  -0.508643  -0.474591   0.131451   0.179097  -0.035386
     59      -0.000000  -0.000000  -0.000000   0.000000   0.000000   0.000000
                 48         49         50         51         52         53    
      0      -0.008900   0.043872  -0.000034  -0.000069  -0.001724   0.001693
      1      -0.065083   0.036571   0.000164   0.000143   0.000101  -0.000057
      2      -0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
      3       0.008900   0.043872  -0.000034   0.000069  -0.001724  -0.001692
      4       0.065083   0.036571   0.000164  -0.000143   0.000101   0.000057
      5       0.000000   0.000000   0.000000   0.000000  -0.000000  -0.000000
      6      -0.038431   0.012172  -0.000169   0.000068   0.000746  -0.001090
      7       0.015388  -0.007559   0.000679   0.000300  -0.001297   0.001861
      8      -0.000000   0.000000  -0.000000  -0.000000  -0.000000  -0.000000
      9       0.038431   0.012172  -0.000169  -0.000068   0.000746   0.001090
     10      -0.015388  -0.007559   0.000679  -0.000300  -0.001297  -0.001861
     11       0.000000  -0.000000  -0.000000   0.000000   0.000000  -0.000000
     12       0.050711  -0.020009  -0.000573   0.000347  -0.000264  -0.000476
     13      -0.037633  -0.003395  -0.001200   0.001063   0.000299  -0.000493
     14       0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000
     15      -0.050711  -0.020009  -0.000573  -0.000347  -0.000264   0.000476
     16       0.037633  -0.003395  -0.001200  -0.001063   0.000299   0.000493
     17       0.000000   0.000000   0.000000  -0.000000  -0.000000   0.000000
     18      -0.001687  -0.008014   0.003895   0.000884  -0.007558   0.011673
     19       0.044611  -0.024112  -0.007515  -0.001879   0.015463  -0.022375
     20       0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
     21       0.001687  -0.008014   0.003895  -0.000884  -0.007558  -0.011673
     22      -0.044611  -0.024112  -0.007515   0.001879   0.015463   0.022375
     23      -0.000000   0.000000   0.000000   0.000000  -0.000000   0.000000
     24      -0.034072   0.047086   0.005767  -0.004035  -0.001091   0.002635
     25       0.008042  -0.047999   0.011111  -0.008074  -0.002268   0.005142
     26      -0.000000  -0.000000  -0.000000   0.000000  -0.000000   0.000000
     27       0.034072   0.047086   0.005767   0.004035  -0.001091  -0.002635
     28      -0.008042  -0.047999   0.011111   0.008074  -0.002268  -0.005142
     29      -0.000000   0.000000  -0.000000   0.000000   0.000000   0.000000
     30      -0.190209  -0.198810  -0.009946   0.009864   0.019768   0.019812
     31      -0.177152  -0.176757   0.009984  -0.009835  -0.057945  -0.057976
     32      -0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
     33       0.190208  -0.198810  -0.009946  -0.009865   0.019768  -0.019812
     34       0.177151  -0.176757   0.009984   0.009836  -0.057944   0.057977
     35      -0.000000  -0.000000   0.000000   0.000000  -0.000000   0.000000
     36       0.291124   0.281881   0.070835  -0.069897  -0.260389  -0.260600
     37      -0.011901  -0.011488  -0.172639   0.170142   0.626118   0.626600
     38       0.000000   0.000000   0.000000  -0.000000  -0.000000  -0.000000
     39      -0.291123   0.281882   0.070834   0.069897  -0.260385   0.260604
     40       0.011901  -0.011488  -0.172638  -0.170143   0.626108  -0.626610
     41      -0.000000  -0.000000  -0.000000   0.000000   0.000000  -0.000000
     42       0.155894   0.158242   0.031573  -0.031630   0.008332   0.008168
     43       0.181459   0.182731   0.036060  -0.036061   0.016258   0.016111
     44       0.000000   0.000000  -0.000000   0.000000   0.000000   0.000000
     45      -0.155893   0.158243   0.031572   0.031630   0.008332  -0.008168
     46      -0.181458   0.182731   0.036059   0.036061   0.016258  -0.016111
     47       0.000000  -0.000000  -0.000000  -0.000000  -0.000000   0.000000
     48      -0.392606  -0.399212   0.157781  -0.157991   0.054577   0.053927
     49       0.031498   0.030264  -0.442826   0.443459  -0.146477  -0.144603
     50       0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000
     51       0.392604  -0.399213   0.157780   0.157992   0.054576  -0.053928
     52      -0.031498   0.030264  -0.442824  -0.443462  -0.146475   0.144605
     53      -0.000000   0.000000  -0.000000   0.000000   0.000000  -0.000000
     54       0.129556   0.132271  -0.486736   0.487226  -0.105570  -0.103310
     55      -0.324290  -0.323082   0.067474  -0.067642   0.014579   0.014249
     56      -0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.000000
     57      -0.129556   0.132272  -0.486733  -0.487228  -0.105569   0.103312
     58       0.324289  -0.323083   0.067473   0.067643   0.014579  -0.014249
     59       0.000000  -0.000000   0.000000   0.000000   0.000000   0.000000
                 54         55         56         57         58         59    
      0       0.002021   0.001209   0.000627  -0.002351  -0.000302  -0.000305
      1       0.001599   0.002920  -0.003838   0.001144  -0.000206  -0.000218
      2       0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
      3       0.002021  -0.001209   0.000627   0.002351  -0.000302   0.000305
      4       0.001599  -0.002920  -0.003838  -0.001144  -0.000206   0.000218
      5      -0.000000  -0.000000   0.000000  -0.000000   0.000000  -0.000000
      6       0.027439   0.027797  -0.015416  -0.015056   0.000023  -0.000093
      7      -0.050295  -0.050242   0.020876   0.021221   0.000033   0.000088
      8      -0.000000  -0.000000   0.000000   0.000000   0.000000  -0.000000
      9       0.027439  -0.027797  -0.015416   0.015056   0.000023   0.000093
     10      -0.050295   0.050242   0.020876  -0.021221   0.000033  -0.000088
     11       0.000000  -0.000000  -0.000000   0.000000  -0.000000   0.000000
     12       0.008912   0.009164   0.030162   0.030198  -0.000216   0.000308
     13       0.021524   0.020919   0.049953   0.050329  -0.000377   0.000495
     14       0.000000   0.000000  -0.000000   0.000000  -0.000000  -0.000000
     15       0.008912  -0.009164   0.030162  -0.030198  -0.000216  -0.000308
     16       0.021524  -0.020919   0.049953  -0.050329  -0.000377  -0.000495
     17       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     18      -0.320886  -0.321638   0.136748   0.134846  -0.000007   0.000389
     19       0.563032   0.563503  -0.236532  -0.234527   0.000233  -0.000641
     20      -0.000000  -0.000000  -0.000000   0.000000   0.000000   0.000000
     21      -0.320885   0.321638   0.136748  -0.134846  -0.000007  -0.000389
     22       0.563031  -0.563503  -0.236532   0.234527   0.000233   0.000641
     23      -0.000000   0.000000   0.000000   0.000000   0.000000  -0.000000
     24      -0.135359  -0.135020  -0.322974  -0.323307   0.002895  -0.003703
     25      -0.239626  -0.237269  -0.562863  -0.563907   0.005801  -0.007133
     26      -0.000000   0.000000   0.000000  -0.000000  -0.000000   0.000000
     27      -0.135359   0.135020  -0.322974   0.323307   0.002895   0.003703
     28      -0.239626   0.237269  -0.562863   0.563907   0.005801   0.007133
     29       0.000000  -0.000000  -0.000000  -0.000000  -0.000000   0.000000
     30      -0.000548   0.000746   0.000137  -0.000167   0.001260  -0.001262
     31       0.001733  -0.001989   0.000102   0.000750  -0.003175   0.003190
     32      -0.000000  -0.000000  -0.000000   0.000000  -0.000000   0.000000
     33      -0.000548  -0.000746   0.000137   0.000167   0.001260   0.001262
     34       0.001733   0.001989   0.000103  -0.000750  -0.003175  -0.003190
     35      -0.000000  -0.000000  -0.000000   0.000000   0.000000   0.000000
     36       0.006228  -0.008708  -0.001564   0.001026  -0.013208   0.013257
     37      -0.018188   0.022548   0.002214  -0.005905   0.036963  -0.037087
     38       0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000
     39       0.006228   0.008708  -0.001564  -0.001026  -0.013208  -0.013257
     40      -0.018188  -0.022548   0.002214   0.005905   0.036962   0.037087
     41      -0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000000
     42       0.000513   0.000677   0.001021   0.001026   0.054776  -0.054768
     43       0.000022   0.000406  -0.000080  -0.000280  -0.044783   0.044778
     44       0.000000   0.000000   0.000000  -0.000000   0.000000  -0.000000
     45       0.000513  -0.000677   0.001021  -0.001026   0.054775   0.054768
     46       0.000022  -0.000406  -0.000080   0.000280  -0.044783  -0.044778
     47       0.000000   0.000000   0.000000  -0.000000  -0.000000   0.000000
     48       0.001394   0.001929   0.001392   0.000543  -0.162981   0.162984
     49      -0.003232  -0.004886  -0.002735  -0.000338   0.473766  -0.473779
     50       0.000000   0.000000   0.000000   0.000000  -0.000000   0.000000
     51       0.001394  -0.001929   0.001392  -0.000543  -0.162980  -0.162985
     52      -0.003232   0.004886  -0.002735   0.000338   0.473763   0.473782
     53      -0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.000000
     54      -0.008191  -0.006295  -0.010593  -0.011243  -0.488502   0.488450
     55       0.000879   0.000956   0.001393   0.001239   0.061249  -0.061235
     56      -0.000000  -0.000000  -0.000000  -0.000000   0.000000  -0.000000
     57      -0.008191   0.006295  -0.010593   0.011243  -0.488498  -0.488454
     58       0.000879  -0.000956   0.001393  -0.001239   0.061249   0.061235
     59      -0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000000


-----------
IR SPECTRUM
-----------

 Mode    freq (cm**-1)   T**2         TX         TY         TZ
-------------------------------------------------------------------
   6:        45.75    0.030792  (  0.000000   0.000000  -0.175478)
   7:        78.40    0.000000  ( -0.000000   0.000000   0.000000)
   8:       150.60    0.358709  (  0.000000   0.000000   0.598923)
   9:       180.11    0.260668  (  0.430626   0.274279  -0.000000)
  10:       264.98    0.000000  ( -0.000000   0.000000   0.000000)
  11:       300.47    0.000000  (  0.000000  -0.000000  -0.000000)
  12:       407.63    0.000000  ( -0.000000  -0.000000   0.000000)
  13:       423.66    0.111165  ( -0.000000   0.000000  -0.333414)
  14:       468.46    6.145042  ( -0.000000  -0.000000  -2.478920)
  15:       487.28    2.000154  ( -1.366891  -0.362993  -0.000000)
  16:       577.95    0.000000  ( -0.000000   0.000000   0.000000)
  17:       656.63    0.000000  ( -0.000000   0.000000   0.000000)
  18:       673.11    0.000000  ( -0.000000   0.000000  -0.000000)
  19:       706.11    0.509101  ( -0.000000   0.000000  -0.713513)
  20:       734.54    4.125879  ( -1.971501  -0.488941  -0.000000)
  21:       809.77    0.000000  ( -0.000000  -0.000000   0.000000)
  22:       862.07    0.000000  (  0.000000  -0.000000  -0.000000)
  23:       892.00    0.000000  (  0.000000  -0.000000  -0.000002)
  24:       895.08   26.775542  ( -0.000000  -0.000000  -5.174509)
  25:       979.17    0.000000  ( -0.000000  -0.000000  -0.000021)
  26:       979.27   36.630470  (  0.000000   0.000000  -6.052311)
  27:      1016.16    0.000000  ( -0.000000  -0.000000  -0.000000)
  28:      1034.70    0.007134  ( -0.000000  -0.000000  -0.084463)
  29:      1072.97    0.517188  ( -0.691308  -0.198194  -0.000000)
  30:      1101.62    8.554260  (  2.912675   0.265675  -0.000000)
  31:      1106.31   13.611353  (  0.000000   0.000000  -3.689357)
  32:      1106.46    0.000000  (  0.000000   0.000000   0.000035)
  33:      1110.14    0.000000  ( -0.000000   0.000000  -0.000000)
  34:      1203.93    1.424037  (  0.969300   0.696056   0.000000)
  35:      1260.84    0.000000  ( -0.000000   0.000000   0.000000)
  36:      1284.10    0.069059  ( -0.226793   0.132756   0.000000)
  37:      1295.99    0.000000  (  0.000000   0.000000  -0.000000)
  38:      1350.00    8.861124  (  2.972547   0.158389  -0.000000)
  39:      1398.09    0.000000  (  0.000000   0.000000   0.000000)
  40:      1421.69    8.799614  (  2.793981   0.996638   0.000000)
  41:      1427.17    0.000000  (  0.000001   0.000000  -0.000000)
  42:      1514.14   18.689618  (  1.767906  -3.945139  -0.000000)
  43:      1564.63    0.000000  ( -0.000000   0.000000   0.000000)
  44:      1574.46    0.650940  (  0.674957  -0.442010  -0.000000)
  45:      1639.20   15.330078  (  3.808748   0.907476   0.000000)
  46:      1690.44    0.000000  (  0.000000   0.000000   0.000000)
  47:      1738.13    0.000000  (  0.000000  -0.000000  -0.000000)
  48:      1813.54    0.000000  (  0.000000  -0.000002  -0.000000)
  49:      1814.48    1.489426  (  0.250269  -1.194484  -0.000000)
  50:      3393.75   96.565213  ( -9.049702  -3.829896   0.000000)
  51:      3394.38    0.000000  ( -0.000025  -0.000011  -0.000000)
  52:      3432.49    3.888827  (  1.825893   0.744944   0.000000)
  53:      3432.53    0.000000  ( -0.000014  -0.000006   0.000000)
  54:      3447.32    1.217907  ( -0.307618   1.059848  -0.000000)
  55:      3450.90    0.000000  ( -0.000000  -0.000000  -0.000000)
  56:      3470.82    5.551052  ( -0.303717  -2.336409  -0.000000)
  57:      3473.99    0.000000  (  0.000000   0.000000   0.000000)
  58:      3546.07    0.047956  (  0.204103   0.079361   0.000000)
  59:      3546.08    0.000000  (  0.000000   0.000000   0.000000)

The first frequency considered to be a vibration is 6
The total number of vibrations considered is 54


--------------------------
THERMOCHEMISTRY AT 298.15K
--------------------------

Temperature         ... 298.15 K
Pressure            ... 1.00 atm
Total Mass          ... 130.19 AMU

Throughout the following assumptions are being made:
  (1) The electronic state is orbitally nondegenerate
  (2) There are no thermally accessible electronically excited states
  (3) Hindered rotations indicated by low frequency modes are not
      treated as such but are treated as vibrations and this may
      cause some error
  (4) All equations used are the standard statistical mechanics
      equations for an ideal gas
  (5) All vibrations are strictly harmonic

freq.      45.75  E(vib)   ...       0.53 
freq.      78.40  E(vib)   ...       0.49 
freq.     150.60  E(vib)   ...       0.40 
freq.     180.11  E(vib)   ...       0.37 
freq.     264.98  E(vib)   ...       0.29 
freq.     300.47  E(vib)   ...       0.26 
freq.     407.63  E(vib)   ...       0.19 
freq.     423.66  E(vib)   ...       0.18 
freq.     468.46  E(vib)   ...       0.16 
freq.     487.28  E(vib)   ...       0.15 
freq.     577.95  E(vib)   ...       0.11 
freq.     656.63  E(vib)   ...       0.08 
freq.     673.11  E(vib)   ...       0.08 
freq.     706.11  E(vib)   ...       0.07 
freq.     734.54  E(vib)   ...       0.06 
freq.     809.77  E(vib)   ...       0.05 
freq.     862.07  E(vib)   ...       0.04 
freq.     892.00  E(vib)   ...       0.03 
freq.     895.08  E(vib)   ...       0.03 
freq.     979.17  E(vib)   ...       0.03 
freq.     979.27  E(vib)   ...       0.03 
freq.    1016.16  E(vib)   ...       0.02 
freq.    1034.70  E(vib)   ...       0.02 
freq.    1072.97  E(vib)   ...       0.02 
freq.    1101.62  E(vib)   ...       0.02 
freq.    1106.31  E(vib)   ...       0.02 
freq.    1106.46  E(vib)   ...       0.02 
freq.    1110.14  E(vib)   ...       0.02 
freq.    1203.93  E(vib)   ...       0.01 
freq.    1260.84  E(vib)   ...       0.01 
freq.    1284.10  E(vib)   ...       0.01 
freq.    1295.99  E(vib)   ...       0.01 
freq.    1350.00  E(vib)   ...       0.01 
freq.    1398.09  E(vib)   ...       0.00 
freq.    1421.69  E(vib)   ...       0.00 
freq.    1427.17  E(vib)   ...       0.00 
freq.    1514.14  E(vib)   ...       0.00 
freq.    1564.63  E(vib)   ...       0.00 
freq.    1574.46  E(vib)   ...       0.00 
freq.    1639.20  E(vib)   ...       0.00 
freq.    1690.44  E(vib)   ...       0.00 
freq.    1738.13  E(vib)   ...       0.00 
freq.    1813.54  E(vib)   ...       0.00 
freq.    1814.48  E(vib)   ...       0.00 
freq.    3393.75  E(vib)   ...       0.00 
freq.    3394.38  E(vib)   ...       0.00 
freq.    3432.49  E(vib)   ...       0.00 
freq.    3432.53  E(vib)   ...       0.00 
freq.    3447.32  E(vib)   ...       0.00 
freq.    3450.90  E(vib)   ...       0.00 
freq.    3470.82  E(vib)   ...       0.00 
freq.    3473.99  E(vib)   ...       0.00 
freq.    3546.07  E(vib)   ...       0.00 
freq.    3546.08  E(vib)   ...       0.00 

------------
INNER ENERGY
------------

The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
    E(el)   - is the total energy from the electronic structure calculation
              = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
    E(ZPE)  - the the zero temperature vibrational energy from the frequency calculation
    E(vib)  - the the finite temperature correction to E(ZPE) due to population
              of excited vibrational states
    E(rot)  - is the rotational thermal energy
    E(trans)- is the translational thermal energy

Summary of contributions to the inner energy U:
Electronic energy                ...   -382.05075804 Eh
Zero point energy                ...      0.17701490 Eh     111.08 kcal/mol
Thermal vibrational correction   ...      0.00607459 Eh       3.81 kcal/mol
Thermal rotational correction    ...      0.00141627 Eh       0.89 kcal/mol
Thermal translational correction ...      0.00141627 Eh       0.89 kcal/mol
-----------------------------------------------------------------------
Total thermal energy                   -381.86483600 Eh


Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction                  0.00890714 Eh       5.59 kcal/mol
Non-thermal (ZPE) correction              0.17701490 Eh     111.08 kcal/mol
-----------------------------------------------------------------------
Total correction                          0.18592204 Eh     116.67 kcal/mol


--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total free energy                 ...   -381.86483600 Eh 
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...   -381.86389179 Eh


Vibrational entropy computed according to the QRRHO of S. Grimme
Chem.Eur.J. 2012 18 9955


-------
ENTROPY
-------

The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)
     S(el)   - electronic entropy
     S(vib)  - vibrational entropy
     S(rot)  - rotational entropy
     S(trans)- translational entropy
The entropies will be listed as mutliplied by the temperature to get
units of energy

Electronic entropy                ...      0.00000000 Eh      0.00 kcal/mol
Vibrational entropy               ...      0.01027187 Eh      6.45 kcal/mol
Rotational entropy                ...      0.01298993 Eh      8.15 kcal/mol
Translational entropy             ...      0.01924489 Eh     12.08 kcal/mol
-----------------------------------------------------------------------
Final entropy term                ...      0.04250669 Eh     26.67 kcal/mol


CAUTION: The rotational entropy is not quite correctly treated here
         because it includes a symmetry number that is not yet correctly
         implemented in ORCA!
For a nonlinear molecule the correct rotational entropy is:
    S(rot) = R*(ln(qrot/sn)+1.5)
    R    = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K
    qrot = 631906.5308435
    sn is the rotational symmetry number. We have assumed 3 here
       if it is different for your molecule then you should correct
       the printed rotational entropy by manually evaluating the equation
       as given above

For convenience we print out the resulting values for sn=1 - 12:
 sn= 1  qrot/sn=  631906.5308 T*S(rot)=     8.80 kcal/mol T*S(tot)=    27.32 kcal/mol
 sn= 2  qrot/sn=  315953.2654 T*S(rot)=     8.39 kcal/mol T*S(tot)=    26.91 kcal/mol
 sn= 3  qrot/sn=  210635.5103 T*S(rot)=     8.15 kcal/mol T*S(tot)=    26.67 kcal/mol
 sn= 4  qrot/sn=  157976.6327 T*S(rot)=     7.98 kcal/mol T*S(tot)=    26.50 kcal/mol
 sn= 5  qrot/sn=  126381.3062 T*S(rot)=     7.85 kcal/mol T*S(tot)=    26.37 kcal/mol
 sn= 6  qrot/sn=  105317.7551 T*S(rot)=     7.74 kcal/mol T*S(tot)=    26.26 kcal/mol
 sn= 7  qrot/sn=   90272.3615 T*S(rot)=     7.65 kcal/mol T*S(tot)=    26.17 kcal/mol
 sn= 8  qrot/sn=   78988.3164 T*S(rot)=     7.57 kcal/mol T*S(tot)=    26.09 kcal/mol
 sn= 9  qrot/sn=   70211.8368 T*S(rot)=     7.50 kcal/mol T*S(tot)=    26.02 kcal/mol
 sn=10  qrot/sn=   63190.6531 T*S(rot)=     7.44 kcal/mol T*S(tot)=    25.96 kcal/mol
 sn=11  qrot/sn=   57446.0483 T*S(rot)=     7.38 kcal/mol T*S(tot)=    25.90 kcal/mol
 sn=12  qrot/sn=   52658.8776 T*S(rot)=     7.33 kcal/mol T*S(tot)=    25.85 kcal/mol


-------------------
GIBBS FREE ENTHALPY
-------------------

The Gibbs free enthalpy is G = H - T*S

Total enthalpy                    ...   -381.86389179 Eh 
Total entropy correction          ...     -0.04250669 Eh    -26.67 kcal/mol
-----------------------------------------------------------------------
Final Gibbs free enthalpy         ...   -381.90639848 Eh

For completeness - the Gibbs free enthalpy minus the electronic energy
G-E(el)                           ...      0.14435956 Eh     90.59 kcal/mol


Timings for individual modules:

Sum of individual times         ...      185.402 sec (=   3.090 min)
GTO integral calculation        ...        0.211 sec (=   0.004 min)   0.1 %
SCF iterations                  ...       12.791 sec (=   0.213 min)   6.9 %
Analytical frequency calculation...      172.400 sec (=   2.873 min)  93.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 5 seconds 789 msec