Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

A Typical ORCA Output File

The first thing you will see in ORCA output is some information on the program version and on contributors to this particular version.

                                *****************
                                 * 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 4.0.0.2 - 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)
   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

The program then starts checking the actualy input file, building the basis set from libraries containing standard basis sets.

Your calculation utilizes the basis: 6-31G
   H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
                 Note: He and Ne are unpublished basis sets taken from the Gaussian program.
                 Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975).
   Na - Ar     : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon,
                 D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
   K - Zn      : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).

================================================================================
                                        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!

Your calculation utilizes the basis: 6-31G(d)
   H-He, Li-Ne : W. J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
                 Note: He and Ne are unpublished basis sets taken from the Gaussian program.
                 Note: Li and B from J. D. Dill and J. A. Pople, J. Chem. Phys. 62, 2921 (1975).
   Na - Ar     : M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon,
                 D. J. DeFrees and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
   K - Zn      : V. A. Rassolov, J. A. Pople, M. A. Ratner, and T. L. Windus, J. Chem. Phys. 109, 1223 (1998).

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

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

After its processing, ORCA echos the input file to the output file:

================================================================================
                                       INPUT FILE
================================================================================
NAME = /scr1/zipse/20231/thi_05.inp
|  1> ##
|  2> # UB3LYP/6-31G(d) single point for the CH3S radical
|  3> # geometry from optimization at UB3LYP/6-31G(d) level with Gaussian (A' state)
|  4> # use d-exponents from 6-311G(d,p) basis set on C and S
|  5> #
|  6> ! UKS B3LYP/G NoRI VeryTightSCF Grid5 UseSym
|  7> %basis
|  8>  basis "6-31G"
|  9>  NewGTO 6
| 10>  "6-31G"
| 11>  D 1
| 12>  1 0.626  1.0
| 13>  end
| 14>  NewGTO 16
| 15>  "6-31G"
| 16>  D 1
| 17>  1 0.65  1.0
| 18>  end
| 19> end
| 20> %output
| 21>  PrintLevel Normal
| 22>  Print[ P_Basis       ] 2
| 23>  Print[ P_MOs         ] 1
| 24>  Print[ P_Density     ] 1
| 25>  Print[ P_SpinDensity ] 1
| 26> end
| 27> * xyz 0 2
| 28> C       0.004228    1.115137    0.000000
| 29> S       0.004228   -0.697639    0.000000
| 30> H      -1.047604    1.433182    0.000000
| 31> H       0.477299    1.519107    0.899333
| 32> H       0.477299    1.519107   -0.899333
| 33> *
| 34>
| 32> H       0.477299    1.519107   -0.899333
| 33> *
| 34>
| 35> $new_job
| 36> ##
| 37> # UB3LYP/6-31G(d) single point for the CH3S radical
| 38> # using identical geometry and method as before; now calc. A'' state energy
| 39> #
| 40> ! UKS  B3LYP/G NoRI VeryTightSCF Grid5 UseSym
| 41> %basis
| 42>  basis "6-31G(d)"
| 43>  NewGTO 6
| 44>  "6-31G"
| 45>  D 1
| 46>  1 0.626 1.0
| 47>  end
| 48>  NewGTO 16
| 49>  "6-31G"
| 50>  D 1
| 51>  1 0.65  1.0
| 52>  end
| 53> end
| 54> %scf
| 55>  rotate {11, 12, 90, 1, 1} end
| 56> end
| 57> %output
| 58>  PrintLevel Normal
| 59>  Print[ P_Basis       ] 2
| 60>  Print[ P_GuessOrb    ] 1
| 61>  Print[ P_MOs         ] 1
| 62>  Print[ P_Density     ] 1
| 63>  Print[ P_SpinDensity ] 1
| 64> end
| 65> * xyz 0 2
| 66> C       0.004228    1.115137    0.000000
| 67> S       0.004228   -0.697639    0.000000
| 68> H      -1.047604    1.433182    0.000000
| 69> H       0.477299    1.519107    0.899333
| 70> H       0.477299    1.519107   -0.899333
| 71> *
| 72>
| 73>
| 74>
| 75>                          ****END OF INPUT****
================================================================================

Job-specific output starts with listing the current structure of the system to the output file in various formats:

                 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
                 $ THERE ARE  2 JOBS TO BE PROCESSED THIS RUN $
                 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$




                 $$$$$$$$$$$$$$$$  JOB NUMBER  1 $$$$$$$$$$$$$$


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

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

Point Group will now be determined:
Total Mass                        ...    47.0950 amu
Center of Mass                    ...   0.00371494  -0.17917102   0.00000000
Moving molecule to center of mass ... done
Searching for symmetry axes       ...

 #  N FMOD  D1  D2  D3       AX           AY           AZ

Axis search                       ... found no axes
Point group main block by axes    ... C1 (nonaxial) Block
Inversion center                  ... no
Symmetry plane                    ...yes

POINT GROUP                       ... Cs

The coordinates will now be cleaned:
Moving to standard coord frame    ... done
(Changed reflection normal to z and atom 1 to xz plane)
Structure cleanup requested       ... yes
Selected point group              ... Cs
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 asymmetric atoms and generating dependant atoms trough symmetry:

 ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS
   0 ...  -
   1 ...  -
   2 ...  -
   3 ...   4

---------------------
ASYMMETRIC UNIT IN Cs
---------------------
  #  AT     MASS              COORDS (A.U.)             BAS
   0 C   12.0110  -2.28644241   0.01285487   0.00000000   0
   1 S   32.0600   1.13918365  -0.00000000   0.00000000   0
   2 H    1.0080  -2.89491495  -1.97255021   0.00000000   0
   3 H    1.0080  -3.04647503   0.90968787   1.69949307   0

-----------------------------------------------
SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.)
-----------------------------------------------
   0 C    -2.28644241   0.01285487   0.00000000
   1 S     1.13918365  -0.00000000   0.00000000
   2 H    -2.89491495  -1.97255021   0.00000000
   3 H    -3.04647503   0.90968787   1.69949307
   4 H    -3.04647503   0.90968787  -1.69949307

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

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

---------------------------
CHARACTER TABLE OF GROUP Cs
---------------------------
GAMMA  O1   O2
 A' :  1.0  1.0
 A" :  1.0 -1.0

--------------------------------
DIRECT PRODUCT TABLE OF GROUP Cs
--------------------------------
   **   A'  A"

 A'     A'  A"
 A"     A"  A'

-------------------
ATOM TRANSFER TABLE
-------------------
       O01 O02
   0 :   0   0
   1 :   1   1
   2 :   2   2
   3 :   3   4
   4 :   4   3

---------------------
ASYMMETRIC UNIT IN Cs
---------------------
  #  AT     MASS              COORDS (A.U.)             BAS
   0 C   12.0110  -2.28644241   0.01285487   0.00000000   0
   1 S   32.0600   1.13918365  -0.00000000   0.00000000   0
   2 H    1.0080  -2.89491495  -1.97255021   0.00000000   0
   3 H    1.0080  -3.04647503   0.90968787   1.69949307   0

----------------------
SYMMETRY ADAPTED BASIS
----------------------
The coefficients for the symmetry adapted linear combinations (SALCS)
of basis functions will now be computed:
Number of basis functions         ...    38
Preparing memory                  ... done
Constructing Gamma(red)           ... done

Gamma(red) = {   38,   16}

Reducing Gamma(red)               ... done

Gamma(red) = 27 A' + 11 A"

Constructing SALCs                ... done
Checking SALC integrity           ... nothing suspicious
Normalizing SALCs                 ... done

Storing the symmetry object:
Symmetry file                     ... /scr1/zipse/20231/thi_05.sym.tmp
Writing symmetry information      ... done

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     -1.209933    0.006803    0.000000
  S      0.602830   -0.000000    0.000000
  H     -1.531923   -1.043829    0.000000
  H     -1.612125    0.481386    0.899333
  H     -1.612125    0.481386   -0.899333

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   -2.286442    0.012855    0.000000
   1 S    16.0000    0    32.060    1.139184   -0.000000    0.000000
   2 H     1.0000    0     1.008   -2.894915   -1.972550    0.000000
   3 H     1.0000    0     1.008   -3.046475    0.909688    1.699493
   4 H     1.0000    0     1.008   -3.046475    0.909688   -1.699493

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 S      1   0   0     1.812776000000     0.00000000     0.00000000
 H      1   2   0     1.098864494944   106.82386940     0.00000000
 H      1   2   3     1.093520816825   111.67993846   117.74546013
 H      1   2   3     1.093520816825   111.67993846   242.25453987

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 S      1   0   0     3.425650182145     0.00000000     0.00000000
 H      1   2   0     2.076552953734   106.82386940     0.00000000
 H      1   2   3     2.066454865541   111.67993846   117.74546013
 H      1   2   3     2.066454865541   111.67993846   242.25453987

The actual basis set used in the calculation is then printed to the output file in a format suitable for use in an input file (due to the "Print[ P_Basis ] 2" command in the "%output" block. The exponent "0.6260000000" for the d-type polarization function on carbon tells you that the original exponent suggested by Pople for the 6-31G(d) basis set (0.8000) has been replaced by the exponent optimized for the 6-311G(d,p) basis set.

---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms

 Group   1 Type C   : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
 Group   2 Type S   : 16s10p1d contracted to 4s3p1d pattern {6631/631/1}
 Group   3 Type H   : 4s contracted to 2s pattern {31}

Atom   0C    basis set group =>   1
Atom   1S    basis set group =>   2
Atom   2H    basis set group =>   3
Atom   3H    basis set group =>   3
Atom   4H    basis set group =>   3

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

 # Basis set for element : H
 NewGTO H
 S 3
   1      18.7311370000      0.0334945995
   2       2.8253937000      0.2347269467
   3       0.6401217000      0.8137573184
 S 1
   1       0.1612778000      1.0000000000
  end;

 # Basis set for element : C
 NewGTO C
 S 6
   1    3047.5249000000      0.0018347002
   2     457.3695100000      0.0140373012
   3     103.9486900000      0.0688426061
   4      29.2101550000      0.2321844206
   5       9.2866630000      0.4679413416
   6       3.1639270000      0.3623120322
 S 3
   1       7.8682724000     -0.1193324086
   2       1.8812885000     -0.1608542116
   3       0.5442493000      1.1434564826
 P 3
   1       7.8682724000      0.0689990956
   2       1.8812885000      0.3164239798
   3       0.5442493000      0.7443082524
 S 1
   1       0.1687144000      1.0000000000
 P 1
   1       0.1687144000      1.0000000000
 D 1
   1       0.6260000000      1.0000000000
  end;

 # Basis set for element : S
 NewGTO S
 S 6
   1   21917.1000000000      0.0018690012
   2    3301.4900000000      0.0142300092
   3     754.1460000000      0.0696960451
   4     212.7110000000      0.2384871542
   5      67.9896000000      0.4833073125
   6      23.0515000000      0.3380742186
 S 6
   1     423.7350000000     -0.0023767005
   2     100.7100000000     -0.0316930066
   3      32.1599000000     -0.1133170236
   4      11.8079000000      0.0560900117
   5       4.6311000000      0.5922551234
   6       1.8702500000      0.4550060948
 P 6
   1     423.7350000000      0.0040610003
   2     100.7100000000      0.0306810024
   3      32.1599000000      0.1304520103
   4      11.8079000000      0.3272050259
   5       4.6311000000      0.4528510358
   6       1.8702500000      0.2560420203
 S 3
   1       2.6158400000     -0.2503731142
   2       0.9221670000      0.0669567631
   3       0.3412870000      1.0545062691
 P 3
   1       2.6158400000     -0.0145109929
   2       0.9221670000      0.3102628472
   3       0.3412870000      0.7544826285
 S 1
   1       0.1171670000      1.0000000000
 P 1
   1       0.1171670000      1.0000000000
 D 1
   1       0.6500000000      1.0000000000
  end;

------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

 # of primitive gaussian shells          ...   54
 # of primitive gaussian functions       ...   90
 # of contracted shells                  ...   20
 # of contracted basis functions         ...   38
 Highest angular momentum                ...    2
 Maximum contraction depth               ...    6
 Integral package used                   ... LIBINT
 Integral threshhold            Thresh   ...  1.000e-12
 Primitive cut-off              TCut     ...  1.000e-14

The following output section concerns details of the SCF calculation as well as selection of an initial guess.

-------------------------------------------------------------------------------
                                 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-3
 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         .... /scr1/zipse/20231/thi_05
 Hartree-Fock type      HFTyp           .... UHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    2
 Number of Electrons    NEL             ....   25
 Basis Dimension        Dim             ....   38
 Nuclear Repulsion      ENuc            ....     48.1188395268 Eh

 Symmetry handling      UseSym         .... ON
 Point group                           .... Cs
 Used point group                      .... Cs
 Number of irreps                      .... 2
   Irrep   A' has   27 symmetry adapted basis functions (ofs=   0)
   Irrep   A" has   11 symmetry adapted basis functions (ofs=  27)

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        .... off
 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-12 Eh
 Primitive CutOff       TCut            ....  1.000e-14 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-09 Eh
 1-El. energy change                    ....  1.000e-06 Eh
 DIIS Error             TolErr          ....  1.000e-08


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.025e-02
Time for diagonalization                   ...    0.080 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.001 sec
Producing symmetrization matrix            ... done (   0.000 sec)
Total time needed                          ...    0.081 sec

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

General Integration Accuracy     IntAcc      ...  5.010
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-434
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-12
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  42514 (   0.0 sec)
# of grid points (after weights+screening)   ...  41409 (   0.0 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.5 sec
Reduced shell lists constructed in    0.7 sec

Total number of grid points                  ...    41409
Total number of batches                      ...      650
Average number of points per batch           ...       63
Average number of grid points per atom       ...     8282
Average number of shells per batch           ...    15.53 (77.65%)
Average number of basis functions per batch  ...    30.25 (79.62%)
Average number of large shells per batch     ...    14.16 (91.15%)
Average number of large basis fcns per batch ...    27.65 (91.40%)
Maximum spatial batch extension              ...  22.37, 16.92, 16.91 au
Average spatial batch extension              ...   2.68,  2.72,  2.68 au

Time for grid setup =    0.784 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 (   0.0 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.3 sec)
  promolecular density results
     # of electrons  =     24.998531127
     EX              =    -30.999157862
     EC              =     -0.925871440
     EX+EC           =    -31.925029302
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 2-A'
Irrep occupations for operator 0
    A' -   10
    A" -    3
Irrep occupations for operator 1
    A' -    9
    A" -    3
                      ------------------
                      INITIAL GUESS DONE (   1.2 sec)
                      ------------------

Results from the SCF calculation are listed next. In this particular case the system is well behaved and convergence is achieved within 12 cycles. The final SCF energy is that reported as "Total Energy" and various components of the DFT energy (exchange and correlation energies) are listed separately as well.

--------------
SCF ITERATIONS
--------------
               ***  Starting incremental Fock matrix formation  ***

                         ----------------------------
                         !        ITERATION     0   !
                         ----------------------------
   Total Energy        :    -438.004959590561 Eh
   Energy Change       :    -438.004959590561 Eh
   MAX-DP              :       0.036108342208
   RMS-DP              :       0.002691959833
   Actual Damping      :       0.7000
   Actual Level Shift  :       0.2500 Eh
   Int. Num. El.       :    25.00000048 (UP=   13.00000040 DN=   12.00000009)
   Exchange            :   -24.91464599
   Correlation         :    -1.18944496

                         ----------------------------
                         !        ITERATION     1   !
                         ----------------------------
   Total Energy        :    -438.025562012853 Eh
   Energy Change       :      -0.020602422291 Eh
   MAX-DP              :       0.013317475338
   RMS-DP              :       0.001001445971
   Actual Damping      :       0.7000
   Actual Level Shift  :       0.2500 Eh
   Int. Num. El.       :    25.00000042 (UP=   13.00000036 DN=   12.00000006)
   Exchange            :   -24.83984928
   Correlation         :    -1.18536224

                               ***Turning on DIIS***

                         ----------------------------
                         !        ITERATION     2   !
                         ----------------------------
   Total Energy        :    -438.035154806598 Eh
   Energy Change       :      -0.009592793745 Eh
   MAX-DP              :       0.026900560947
   RMS-DP              :       0.001659310654
   Actual Damping      :       0.0000
   Actual Level Shift  :       0.2500 Eh
   Int. Num. El.       :    25.00000041 (UP=   13.00000036 DN=   12.00000005)
   Exchange            :   -24.81195227
   Correlation         :    -1.18377078
   DIIS-Error          :       0.020718471261

.
.
.
.
                         ----------------------------
                         !        ITERATION    11   !
                         ----------------------------
   Total Energy        :    -438.055756946476 Eh
   Energy Change       :      -0.000000000129 Eh
   MAX-DP              :       0.000001618701
   RMS-DP              :       0.000000101292
   Actual Damping      :       0.0000
   Actual Level Shift  :       0.0000 Eh
   Int. Num. El.       :    25.00000038 (UP=   13.00000034 DN=   12.00000004)
   Exchange            :   -24.79106915
   Correlation         :    -1.18230014
   DIIS-Error          :       0.000000195509
   DIIS coefficients:
     -0.00007  -0.00456  -0.01658   0.23888   0.78233

                 **** Energy Check signals convergence ****

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  12 CYCLES          *
               *****************************************************
----------------
TOTAL SCF ENERGY
----------------

Total Energy       :         -438.05575695 Eh          -11920.10315 eV

Components:
Nuclear Repulsion  :           48.11883953 Eh            1309.38019 eV
Electronic Energy  :         -486.17459647 Eh          -13229.48334 eV
One Electron Energy:         -698.31541967 Eh          -19002.12862 eV
Two Electron Energy:          212.14082320 Eh            5772.64527 eV

Virial components:
Potential Energy   :         -875.06721605 Eh          -23811.78952 eV
Kinetic Energy     :          437.01145911 Eh           11891.68636 eV
Virial Ratio       :            2.00238963

DFT components:
N(Alpha)           :       13.000000337203 electrons
N(Beta)            :       12.000000042068 electrons
N(Total)           :       25.000000379271 electrons
E(X)               :      -24.791068930002 Eh
E(C)               :       -1.182300112307 Eh
E(XC)              :      -25.973369042309 Eh

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

  Last Energy change         ...   -1.9213e-11  Tolerance :   1.0000e-09
  Last MAX-Density change    ...    1.2099e-06  Tolerance :   1.0000e-08
  Last RMS-Density change    ...    7.3896e-08  Tolerance :   1.0000e-09
  Last DIIS Error            ...    1.1465e-07  Tolerance :   1.0000e-08

             **** THE GBW FILE WAS UPDATED (/scr1/zipse/20231/thi_05.gbw) ****
             **** DENSITY FILE WAS UPDATED (/scr1/zipse/20231/thi_05.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (/scr1/zipse/20231/thi_05.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------

Warning: in a DFT calculation there is little theoretical justification to
         calculate as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of      :     0.752485
Ideal value S*(S+1) for S=0.5   :     0.750000
Deviation                       :     0.002485

The converged orbitals are described next, separated in spin-up (alpha) and spin-down (beta) orbitals. The first block of orbital coefficients describes alpha orbitals 0 - 37, and the second set describes the corresponding beta orbitals.

----------------
ORBITAL ENERGIES
----------------
                 SPIN UP ORBITALS
  NO   OCC          E(Eh)            E(eV)    Irrep
   0   1.0000     -88.874158     -2418.3888    1-A'
   1   1.0000     -10.214589      -277.9531    2-A'
   2   1.0000      -7.948985      -216.3029    3-A'
   3   1.0000      -5.919169      -161.0688    4-A'
   4   1.0000      -5.910051      -160.8207    5-A'
   5   1.0000      -5.900645      -160.5647    1-A"
   6   1.0000      -0.781443       -21.2642    6-A'
   7   1.0000      -0.632665       -17.2157    7-A'
   8   1.0000      -0.443245       -12.0613    8-A'
   9   1.0000      -0.437659       -11.9093    2-A"
  10   1.0000      -0.369727       -10.0608    9-A'
  11   1.0000      -0.284112        -7.7311   10-A'
  12   1.0000      -0.242908        -6.6099    3-A"
  13   0.0000       0.045073         1.2265   11-A'
  14   0.0000       0.116206         3.1621   12-A'
  15   0.0000       0.139075         3.7844   13-A'
  16   0.0000       0.146883         3.9969    4-A"
  17   0.0000       0.318666         8.6713   14-A'
  18   0.0000       0.357199         9.7199   15-A'
  19   0.0000       0.363119         9.8810   16-A'
  20   0.0000       0.383316        10.4306    5-A"
  21   0.0000       0.501846        13.6559   17-A'
  22   0.0000       0.516015        14.0415    6-A"
  23   0.0000       0.580816        15.8048   18-A'
  24   0.0000       0.739557        20.1244   19-A'
  25   0.0000       0.746642        20.3172    7-A"
  26   0.0000       0.794292        21.6138   20-A'
  27   0.0000       0.825100        22.4521    8-A"
  28   0.0000       0.836165        22.7532   21-A'
  29   0.0000       0.863697        23.5024    9-A"
  30   0.0000       0.866322        23.5738   22-A'
  31   0.0000       0.999685        27.2028   23-A'
  32   0.0000       1.200433        32.6654   24-A'
  33   0.0000       1.357499        36.9394   10-A"
  34   0.0000       1.367458        37.2104   25-A'
  35   0.0000       1.895344        51.5749   26-A'
  36   0.0000       1.961883        53.3855   11-A"
  37   0.0000       1.963799        53.4377   27-A'

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV)    Irrep
   0   1.0000     -88.868768     -2418.2421    1-A'
   1   1.0000     -10.214812      -277.9592    2-A'
   2   1.0000      -7.943627      -216.1571    3-A'
   3   1.0000      -5.906809      -160.7324    4-A'
   4   1.0000      -5.901757      -160.5950    5-A'
   5   1.0000      -5.897443      -160.4776    1-A"
   6   1.0000      -0.765902       -20.8412    6-A'
   7   1.0000      -0.605406       -16.4739    7-A'
   8   1.0000      -0.436070       -11.8661    2-A"
   9   1.0000      -0.431195       -11.7334    8-A'
  10   1.0000      -0.358872        -9.7654    9-A'
  11   1.0000      -0.229661        -6.2494    3-A"
  12   0.0000      -0.151221        -4.1149   10-A'
  13   0.0000       0.055102         1.4994   11-A'
  14   0.0000       0.119553         3.2532   12-A'
  15   0.0000       0.142852         3.8872   13-A'
  16   0.0000       0.147447         4.0122    4-A"
  17   0.0000       0.332064         9.0359   14-A'
  18   0.0000       0.368350        10.0233   15-A'
  19   0.0000       0.389147        10.5892    5-A"
  20   0.0000       0.395385        10.7590   16-A'
  21   0.0000       0.516602        14.0575   17-A'
  22   0.0000       0.518195        14.1008    6-A"
  23   0.0000       0.583778        15.8854   18-A'
  24   0.0000       0.781405        21.2631   19-A'
  25   0.0000       0.787847        21.4384    7-A"
  26   0.0000       0.833885        22.6912   20-A'
  27   0.0000       0.837418        22.7873    8-A"
  28   0.0000       0.851455        23.1693   21-A'
  29   0.0000       0.867708        23.6115    9-A"
  30   0.0000       0.871546        23.7160   22-A'
  31   0.0000       1.009861        27.4797   23-A'
  32   0.0000       1.203895        32.7597   24-A'
  33   0.0000       1.358308        36.9614   10-A"
  34   0.0000       1.376886        37.4670   25-A'
  35   0.0000       1.897856        51.6433   26-A'
  36   0.0000       1.962227        53.3949   11-A"
  37   0.0000       1.966899        53.5220   27-A'
------------------
MOLECULAR ORBITALS
------------------
                      0         1         2         3         4         5
                 -88.87416 -10.21459  -7.94898  -5.91917  -5.91005  -5.90065
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000041  0.995290 -0.000163  0.000017  0.000236 -0.000000
  0C   2s        -0.000248  0.036590 -0.000999  0.000150  0.001594 -0.000000
  0C   1pz        0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000029
  0C   1px        0.000130  0.000380  0.000795 -0.000020 -0.001173  0.000000
  0C   1py        0.000010 -0.000122  0.000043  0.000050 -0.000038 -0.000000
  0C   3s         0.000649 -0.029078  0.003022 -0.000536 -0.006457  0.000000
  0C   2pz        0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000651
  0C   2px        0.000027 -0.000959 -0.000362 -0.000068 -0.002526  0.000000
  0C   2py       -0.000068  0.000425 -0.000357  0.000683  0.000379 -0.000000
  0C   1dz2      -0.000213  0.000228 -0.000904  0.000127  0.001060 -0.000000
  0C   1dxz       0.000000  0.000000 -0.000000  0.000000 -0.000000 -0.000577
  0C   1dyz       0.000000 -0.000000  0.000000  0.000000 -0.000000 -0.000082
  0C   1dx2y2     0.000350 -0.000328  0.001453  0.000043 -0.001753 -0.000000
  0C   1dxy       0.000002 -0.000025  0.000009  0.000615 -0.000019 -0.000000
  1S   1s         0.996620 -0.000008  0.280869  0.000016  0.001934 -0.000000
  1S   2s         0.012504  0.000051 -1.026910 -0.000055 -0.007271 -0.000000
  1S   1pz       -0.000000 -0.000000  0.000000 -0.000000 -0.000000  0.991321
  1S   1px       -0.000115 -0.000003  0.006245 -0.027308 -0.990182  0.000000
  1S   1py        0.000000  0.000006 -0.000139 -0.990557  0.027333  0.000000
  1S   3s        -0.004266  0.000119 -0.037143  0.000065  0.001122  0.000000
  1S   2pz       -0.000000 -0.000000 -0.000000 -0.000000 -0.000000  0.028933
  1S   2px        0.000337 -0.000738  0.002049 -0.000923 -0.031947  0.000000
  1S   2py        0.000003 -0.000032  0.000007 -0.030195  0.000803  0.000000
  1S   4s         0.002128  0.004664  0.013963  0.000046  0.002241  0.000000
  1S   3pz        0.000000  0.000000 -0.000000  0.000000 -0.000000 -0.008107
  1S   3px       -0.000243 -0.003052 -0.001715  0.000226  0.007367  0.000000
  1S   3py        0.000001  0.000062  0.000008  0.008570 -0.000235 -0.000000
  1S   1dz2       0.000059  0.000049  0.000853 -0.000005 -0.000911 -0.000000
  1S   1dxz      -0.000000  0.000000  0.000000  0.000000 -0.000000 -0.000584
  1S   1dyz      -0.000000  0.000000 -0.000000  0.000000  0.000000 -0.000004
  1S   1dx2y2    -0.000104 -0.000077 -0.000141  0.000067  0.001606 -0.000000
  1S   1dxy      -0.000002  0.000001 -0.000029  0.000574 -0.000013 -0.000000
  2H   1s         0.000059 -0.000613  0.000194 -0.000075  0.000220  0.000000
  2H   2s        -0.000381  0.005237 -0.002126  0.001790  0.001797  0.000000
  3H   1s         0.000069 -0.000715  0.000266  0.000101  0.000113 -0.000151
  3H   2s        -0.000305  0.005067 -0.001755 -0.000667  0.001462  0.001360
  4H   1s         0.000069 -0.000715  0.000266  0.000101  0.000113  0.000151
  4H   2s        -0.000305  0.005067 -0.001755 -0.000667  0.001462 -0.001360
                      6         7         8         9        10        11
                  -0.78144  -0.63267  -0.44324  -0.43766  -0.36973  -0.28411
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.154098 -0.124135 -0.006146  0.000000 -0.019390  0.000759
  0C   2s         0.295780  0.245034  0.012654 -0.000000  0.034981 -0.001941
  0C   1pz       -0.000000 -0.000000 -0.000000  0.445301  0.000000  0.000000
  0C   1px        0.053285 -0.159909 -0.022324  0.000000  0.375976 -0.000895
  0C   1py       -0.008506 -0.009367  0.431074 -0.000000  0.017549 -0.146894
  0C   3s         0.281521  0.263402  0.017043 -0.000000  0.124074 -0.001115
  0C   2pz       -0.000000 -0.000000 -0.000000  0.224181  0.000000  0.000000
  0C   2px        0.017356 -0.053721 -0.013508  0.000000  0.230564 -0.003728
  0C   2py       -0.001787 -0.004357  0.219105 -0.000000  0.010631 -0.063970
  0C   1dz2      -0.003274  0.007724  0.020703 -0.000000 -0.009581 -0.008932
  0C   1dxz      -0.000000  0.000000 -0.000000 -0.012488  0.000000  0.000000
  0C   1dyz      -0.000000  0.000000 -0.000000  0.020225  0.000000  0.000000
  0C   1dx2y2     0.003196 -0.013487  0.014103 -0.000000  0.015484 -0.006911
  0C   1dxy      -0.000705 -0.000179 -0.007407 -0.000000 -0.000433  0.025399
  1S   1s         0.051469 -0.058918  0.000988  0.000000 -0.019382 -0.000153
  1S   2s        -0.234517  0.268020 -0.004461  0.000000  0.092236  0.000613
  1S   1pz        0.000000 -0.000000 -0.000000 -0.060632 -0.000000 -0.000000
  1S   1px        0.054032  0.016499 -0.004462 -0.000000  0.207870 -0.006192
  1S   1py        0.000355  0.001049 -0.081161 -0.000000 -0.006980 -0.265763
  1S   3s         0.475496 -0.564566  0.010092  0.000000 -0.182538 -0.001867
  1S   2pz        0.000000 -0.000000 -0.000000  0.151906 -0.000000  0.000000
  1S   2px       -0.125816 -0.036412  0.010773 -0.000000 -0.531745  0.016611
  1S   2py       -0.000822 -0.002636  0.207708 -0.000000  0.018063  0.712728
  1S   4s         0.141404 -0.251025  0.009645  0.000000 -0.249043  0.000780
  1S   3pz        0.000000 -0.000000 -0.000000  0.052728 -0.000000  0.000000
  1S   3px       -0.000905 -0.003222  0.001465 -0.000000 -0.142484  0.007726
  1S   3py       -0.000415 -0.000244  0.075264 -0.000000  0.006991  0.390103
  1S   1dz2      -0.024528  0.009657  0.001696  0.000000 -0.017595 -0.001338
  1S   1dxz       0.000000 -0.000000  0.000000 -0.027409  0.000000  0.000000
  1S   1dyz      -0.000000 -0.000000  0.000000  0.001501 -0.000000 -0.000000
  1S   1dx2y2     0.014619  0.019805 -0.000337  0.000000  0.049991 -0.001491
  1S   1dxy       0.000740 -0.000079 -0.030170 -0.000000 -0.002581 -0.002172
  2H   1s         0.095895  0.123177 -0.252706  0.000000 -0.071788  0.124065
  2H   2s         0.018637  0.047843 -0.186159  0.000000 -0.071508  0.154611
  3H   1s         0.088328  0.118994  0.126099  0.223855 -0.068338 -0.057878
  3H   2s         0.012588  0.046335  0.089669  0.160819 -0.065454 -0.073786
  4H   1s         0.088328  0.118994  0.126099 -0.223855 -0.068338 -0.057878
  4H   2s         0.012588  0.046335  0.089669 -0.160819 -0.065454 -0.073786
                     12        13        14        15        16        17
                  -0.24291   0.04507   0.11621   0.13907   0.14688   0.31867
                   1.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.000000  0.131733  0.084824  0.023166  0.000000 -0.022083
  0C   2s        -0.000000 -0.178622 -0.062855 -0.024959  0.000000  0.092379
  0C   1pz       -0.112851  0.000000 -0.000000  0.000000  0.392868  0.000000
  0C   1px        0.000000 -0.282380  0.347050  0.101547 -0.000000 -0.187469
  0C   1py       -0.000000 -0.002636  0.107603 -0.374370 -0.000000 -0.030196
  0C   3s         0.000000 -1.646484 -1.709569 -0.428412 -0.000000  0.040558
  0C   2pz       -0.027991  0.000000  0.000000 -0.000000  1.381010 -0.000000
  0C   2px       -0.000000 -0.592935  0.825664  0.287267  0.000000 -0.402312
  0C   2py       -0.000000  0.012715  0.364286 -1.281067  0.000000 -0.026316
  0C   1dz2       0.000000 -0.002033  0.010645  0.015127 -0.000000  0.030780
  0C   1dxz       0.028534 -0.000000 -0.000000  0.000000  0.014170  0.000000
  0C   1dyz      -0.008044 -0.000000  0.000000  0.000000 -0.015960  0.000000
  0C   1dx2y2     0.000000  0.006287 -0.023701  0.003696 -0.000000 -0.054347
  0C   1dxy       0.000000  0.000429  0.002237 -0.015043 -0.000000 -0.001223
  1S   1s         0.000000  0.016600 -0.024898 -0.004451  0.000000 -0.069355
  1S   2s         0.000000 -0.088932  0.073476  0.013920  0.000000  0.086507
  1S   1pz       -0.263098 -0.000000  0.000000 -0.000000  0.000052 -0.000000
  1S   1px        0.000000  0.142364 -0.068387 -0.011575 -0.000000  0.055095
  1S   1py       -0.000000 -0.003039 -0.001090  0.003398  0.000000  0.015883
  1S   3s         0.000000  0.140758 -0.429178 -0.074724  0.000000 -1.650069
  1S   2pz        0.697456 -0.000000  0.000000 -0.000000  0.019849 -0.000000
  1S   2px        0.000000 -0.399906  0.205314  0.035063 -0.000000 -0.177643
  1S   2py        0.000000  0.008614  0.007231 -0.028927 -0.000000 -0.063962
  1S   4s         0.000000  0.744344  0.036764 -0.051135 -0.000000  2.178666
  1S   3pz        0.419148 -0.000000 -0.000000 -0.000000 -0.302109  0.000000
  1S   3px        0.000000 -1.007975  0.323353  0.119911  0.000000 -0.369114
  1S   3py        0.000000  0.008711 -0.064923  0.270975  0.000000  0.068568
  1S   1dz2      -0.000000  0.049818 -0.017748  0.020666  0.000000  0.070886
  1S   1dxz      -0.006709  0.000000 -0.000000  0.000000 -0.078511  0.000000
  1S   1dyz      -0.001362 -0.000000 -0.000000 -0.000000 -0.027334  0.000000
  1S   1dx2y2    -0.000000 -0.119336  0.035987  0.031513 -0.000000 -0.107717
  1S   1dxy       0.000000  0.002996 -0.017910  0.078279 -0.000000  0.002825
  2H   1s         0.000000  0.012403  0.070332 -0.115798 -0.000000 -0.017412
  2H   2s         0.000000  0.359988  1.403207 -1.365573 -0.000000 -0.431906
  3H   1s        -0.092165  0.021172  0.019414  0.072763 -0.100969 -0.024212
  3H   2s        -0.134537  0.339228  0.818545  1.084934 -1.501067 -0.373982
  4H   1s         0.092165  0.021172  0.019414  0.072763  0.100969 -0.024212
  4H   2s         0.134537  0.339228  0.818545  1.084934  1.501067 -0.373982
                     18        19        20        21        22        23
                   0.35720   0.36312   0.38332   0.50185   0.51602   0.58082
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.007919 -0.030872 -0.000000 -0.002506  0.000000 -0.029700
  0C   2s        -0.046554  0.196922  0.000000  0.030852 -0.000000  0.137153
  0C   1pz       -0.000000  0.000000 -0.044322 -0.000000  0.683680  0.000000
  0C   1px       -0.007871 -0.021334  0.000000 -0.034953  0.000000  0.833796
  0C   1py       -0.028081 -0.043019 -0.000000  0.685252 -0.000000  0.033650
  0C   3s         0.116999 -0.364375  0.000000 -0.031753  0.000000 -0.076281
  0C   2pz        0.000000 -0.000000 -0.027411  0.000000 -1.265009 -0.000000
  0C   2px       -0.015013  0.041449  0.000000  0.098578 -0.000000 -2.029620
  0C   2py       -0.031391 -0.015864  0.000000 -1.181726  0.000000 -0.071565
  0C   1dz2       0.005289  0.065689 -0.000000  0.096021  0.000000 -0.047146
  0C   1dxz       0.000000 -0.000000  0.011577 -0.000000 -0.123550 -0.000000
  0C   1dyz      -0.000000  0.000000  0.025579 -0.000000  0.105177 -0.000000
  0C   1dx2y2     0.043443 -0.101198 -0.000000  0.047908 -0.000000  0.084284
  0C   1dxy       0.012349  0.003952  0.000000 -0.111273 -0.000000  0.002751
  1S   1s        -0.002827 -0.003806 -0.000000 -0.001355 -0.000000 -0.015552
  1S   2s         0.009366 -0.015947 -0.000000  0.001090 -0.000000  0.016875
  1S   1pz        0.000000  0.000000 -0.291914 -0.000000 -0.011714 -0.000000
  1S   1px        0.084550 -0.261377  0.000000 -0.008352  0.000000 -0.088255
  1S   1py       -0.272604 -0.083747  0.000000 -0.009755 -0.000000 -0.002383
  1S   3s        -0.046785 -0.164582  0.000000 -0.035449 -0.000000 -0.365806
  1S   2pz        0.000000  0.000000  1.183911 -0.000000  0.022010  0.000000
  1S   2px       -0.343389  1.076795  0.000000  0.041654  0.000000  0.250975
  1S   2py        1.112283  0.343715  0.000000  0.017448 -0.000000  0.010979
  1S   4s         0.005398  0.379889 -0.000000 -0.002492  0.000000  1.536202
  1S   3pz       -0.000000 -0.000000 -1.279341  0.000000  0.350596  0.000000
  1S   3px        0.419649 -1.417207  0.000000 -0.020840 -0.000000 -1.173581
  1S   3py       -1.229738 -0.392568 -0.000000  0.328710  0.000000  0.002071
  1S   1dz2       0.000637  0.046387 -0.000000  0.024966  0.000000 -0.081187
  1S   1dxz      -0.000000 -0.000000 -0.037921 -0.000000  0.362139 -0.000000
  1S   1dyz      -0.000000 -0.000000  0.010672  0.000000  0.027373  0.000000
  1S   1dx2y2     0.026702 -0.088903 -0.000000  0.006125 -0.000000  0.200328
  1S   1dxy      -0.038408 -0.016291 -0.000000  0.374677 -0.000000  0.010691
  2H   1s        -0.086147  0.050891 -0.000000 -0.401343 -0.000000 -0.267608
  2H   2s        -0.168510 -0.379265 -0.000000  0.016372 -0.000000 -0.406060
  3H   1s         0.022625  0.058976  0.062564  0.216577  0.358444 -0.252814
  3H   2s         0.147962 -0.162677  0.196609 -0.011514  0.049393 -0.423769
  4H   1s         0.022625  0.058976 -0.062564  0.216577 -0.358444 -0.252814
  4H   2s         0.147962 -0.162677 -0.196609 -0.011514 -0.049393 -0.423769
                     24        25        26        27        28        29
                   0.73956   0.74664   0.79429   0.82510   0.83617   0.86370
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.003558  0.000000 -0.000582  0.000000 -0.002625  0.000000
  0C   2s        -0.032222  0.000000  0.003502  0.000000  0.116918 -0.000000
  0C   1pz        0.000000  0.251403  0.000000 -0.791891  0.000000  0.409250
  0C   1px       -0.084343 -0.000000 -0.112146 -0.000000 -0.138826 -0.000000
  0C   1py        0.371010  0.000000 -0.468961  0.000000 -0.671783 -0.000000
  0C   3s        -0.004429  0.000000 -0.072342 -0.000000 -0.325809  0.000000
  0C   2pz        0.000000 -0.431681 -0.000000  1.762577 -0.000000 -0.242898
  0C   2px        0.084586 -0.000000  0.072603  0.000000  0.141668 -0.000000
  0C   2py       -0.712988  0.000000  1.278684 -0.000000  0.908712  0.000000
  0C   1dz2       0.046265 -0.000000 -0.102499  0.000000  0.248607 -0.000000
  0C   1dxz      -0.000000  0.105682 -0.000000 -0.284391  0.000000 -0.041627
  0C   1dyz      -0.000000  0.050256 -0.000000  0.004858  0.000000 -0.355838
  0C   1dx2y2     0.033777 -0.000000 -0.029404  0.000000  0.205256 -0.000000
  0C   1dxy       0.154348 -0.000000 -0.243423  0.000000 -0.039604 -0.000000
  1S   1s         0.001792  0.000000  0.001472 -0.000000 -0.000715 -0.000000
  1S   2s        -0.011581  0.000000 -0.005205 -0.000000  0.001130 -0.000000
  1S   1pz        0.000000  0.006500 -0.000000 -0.004366  0.000000 -0.024189
  1S   1px       -0.001436 -0.000000 -0.002379 -0.000000 -0.010580 -0.000000
  1S   1py        0.010213  0.000000 -0.014338 -0.000000  0.020372 -0.000000
  1S   3s         0.005346 -0.000000  0.020671  0.000000 -0.018081  0.000000
  1S   2pz       -0.000000 -0.019172  0.000000 -0.000308 -0.000000  0.121775
  1S   2px        0.019298  0.000000  0.017861 -0.000000  0.051910 -0.000000
  1S   2py       -0.033522 -0.000000  0.053022  0.000000 -0.109788  0.000000
  1S   4s        -0.000238  0.000000 -0.044547 -0.000000 -0.024572  0.000000
  1S   3pz       -0.000000  0.061039  0.000000 -0.219913 -0.000000 -0.210403
  1S   3px       -0.029484  0.000000 -0.004869  0.000000 -0.036209 -0.000000
  1S   3py        0.119414  0.000000 -0.254146  0.000000  0.109550  0.000000
  1S   1dz2       0.703415  0.000000  0.382129  0.000000  0.021723  0.000000
  1S   1dxz       0.000000 -0.197714  0.000000  0.548820  0.000000  0.607876
  1S   1dyz       0.000000  0.940071  0.000000  0.333516 -0.000000  0.021857
  1S   1dx2y2     0.468116  0.000000  0.332876  0.000000  0.167499  0.000000
  1S   1dxy      -0.360279  0.000000  0.684640  0.000000 -0.321025 -0.000000
  2H   1s         0.150766  0.000000 -0.032198  0.000000 -0.792327  0.000000
  2H   2s        -0.525268 -0.000000  0.846381  0.000000  1.542710 -0.000000
  3H   1s        -0.078617 -0.125393 -0.062933  0.275811  0.276605 -0.568809
  3H   2s         0.273881  0.316889 -0.316849 -1.275406 -0.541007  0.763921
  4H   1s        -0.078617  0.125393 -0.062933 -0.275811  0.276605  0.568809
  4H   2s         0.273881 -0.316889 -0.316849  1.275406 -0.541007 -0.763921
                     30        31        32        33        34        35
                   0.86632   0.99968   1.20043   1.35750   1.36746   1.89534
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.031812 -0.058297  0.115316  0.000000 -0.012560  0.023183
  0C   2s        -0.454956  1.463641  1.862217  0.000000 -0.153431  0.458073
  0C   1pz        0.000000  0.000000  0.000000 -0.115280  0.000000 -0.000000
  0C   1px        0.725123  0.072635  0.128724  0.000000 -0.018691  0.006242
  0C   1py       -0.176711 -0.033257  0.016782 -0.000000  0.112504  0.008262
  0C   3s         1.128601 -2.374812 -4.713630 -0.000000  0.410079 -0.985963
  0C   2pz       -0.000000  0.000000  0.000000  0.542783  0.000000 -0.000000
  0C   2px       -0.855617  0.452259 -0.551829  0.000000  0.079516 -1.109803
  0C   2py        0.346562  0.081775  0.048890 -0.000000 -0.479093  0.034881
  0C   1dz2       0.153607  0.017883 -0.127826  0.000000 -0.404127  0.655588
  0C   1dxz       0.000000 -0.000000  0.000000  0.745327  0.000000  0.000000
  0C   1dyz      -0.000000 -0.000000  0.000000  0.589672 -0.000000  0.000000
  0C   1dx2y2    -0.133990 -0.018764  0.108626  0.000000 -0.232842 -0.983055
  0C   1dxy      -0.049691  0.008758 -0.063380 -0.000000 -0.836698 -0.058410
  1S   1s         0.003727  0.012198 -0.002724  0.000000 -0.000213  0.017935
  1S   2s        -0.005735  0.008824 -0.041796  0.000000  0.005051 -0.081775
  1S   1pz        0.000000 -0.000000  0.000000  0.020961  0.000000  0.000000
  1S   1px        0.032633  0.024087  0.044403  0.000000 -0.007563  0.137333
  1S   1py        0.003324  0.001560  0.000825 -0.000000 -0.022668 -0.002167
  1S   3s         0.092876  0.397364 -0.207692 -0.000000  0.009534  0.261729
  1S   2pz       -0.000000  0.000000 -0.000000 -0.053869 -0.000000 -0.000000
  1S   2px       -0.184114 -0.201564 -0.256493  0.000000  0.039251 -0.650680
  1S   2py       -0.019409 -0.007577 -0.006632  0.000000  0.059252  0.008100
  1S   4s         0.220011 -0.497658  1.546990 -0.000000 -0.147470  0.838299
  1S   3pz       -0.000000 -0.000000 -0.000000 -0.201959 -0.000000  0.000000
  1S   3px        0.014013  0.435009 -1.024014  0.000000  0.093925 -0.441607
  1S   3py       -0.010465  0.008179  0.021246  0.000000  0.192681 -0.003364
  1S   1dz2       0.364671  0.378868 -0.235785 -0.000000  0.052653 -0.310266
  1S   1dxz       0.000000  0.000000  0.000000  0.473546  0.000000  0.000000
  1S   1dyz       0.000000  0.000000 -0.000000 -0.045640  0.000000 -0.000000
  1S   1dx2y2    -0.338344 -0.531714  0.401060 -0.000000 -0.031455  0.520878
  1S   1dxy       0.005579  0.007290 -0.029268 -0.000000 -0.468322 -0.015022
  2H   1s         0.303910 -0.330736  0.568188  0.000000 -0.129488 -0.200815
  2H   2s        -0.262467  0.957569  0.479258  0.000000 -0.224670 -0.014353
  3H   1s         0.522581 -0.311459  0.515647 -0.081847 -0.026721 -0.281854
  3H   2s        -0.891413  0.881193  0.505254 -0.202231  0.064178 -0.032126
  4H   1s         0.522581 -0.311459  0.515647  0.081847 -0.026721 -0.281854
  4H   2s        -0.891413  0.881193  0.505254  0.202231  0.064178 -0.032126
                     36        37
                   1.96188   1.96380
                   0.00000   0.00000
                  --------  --------
  0C   1s         0.000000 -0.002728
  0C   2s        -0.000000 -0.007026
  0C   1pz       -0.172954  0.000000
  0C   1px       -0.000000 -0.009045
  0C   1py       -0.000000  0.162820
  0C   3s         0.000000  0.043094
  0C   2pz       -0.716434  0.000000
  0C   2px       -0.000000  0.002626
  0C   2py       -0.000000  0.678740
  0C   1dz2      -0.000000  0.852623
  0C   1dxz       0.772592  0.000000
  0C   1dyz      -0.934999  0.000000
  0C   1dx2y2    -0.000000  0.611751
  0C   1dxy      -0.000000 -0.618034
  1S   1s         0.000000 -0.000857
  1S   2s         0.000000  0.005437
  1S   1pz        0.012856  0.000000
  1S   1px       -0.000000 -0.007012
  1S   1py       -0.000000 -0.007686
  1S   3s         0.000000 -0.007352
  1S   2pz       -0.044504 -0.000000
  1S   2px       -0.000000  0.029308
  1S   2py        0.000000  0.026301
  1S   4s        -0.000000 -0.028125
  1S   3pz        0.143379 -0.000000
  1S   3px        0.000000  0.017055
  1S   3py        0.000000 -0.137892
  1S   1dz2       0.000000 -0.026500
  1S   1dxz       0.037703  0.000000
  1S   1dyz       0.047629 -0.000000
  1S   1dx2y2     0.000000 -0.059818
  1S   1dxy      -0.000000  0.000152
  2H   1s        -0.000000  1.013394
  2H   2s         0.000000 -0.048674
  3H   1s         0.883359 -0.510105
  3H   2s        -0.015668  0.028256
  4H   1s        -0.883359 -0.510105
  4H   2s         0.015668  0.028256

                      0         1         2         3         4         5
                 -88.86877 -10.21481  -7.94363  -5.90681  -5.90176  -5.89744
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000041 -0.995288 -0.000166  0.000231  0.000013 -0.000000
  0C   2s        -0.000247 -0.036595 -0.001025  0.001612  0.000122 -0.000000
  0C   1pz        0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000029
  0C   1px        0.000129 -0.000405  0.000800 -0.001133  0.000001  0.000000
  0C   1py        0.000010  0.000123  0.000044 -0.000035  0.000049 -0.000000
  0C   3s         0.000646  0.029073  0.003128 -0.006415 -0.000418  0.000000
  0C   2pz        0.000000 -0.000000 -0.000000  0.000000  0.000000 -0.000629
  0C   2px        0.000027  0.000952 -0.000272 -0.002494 -0.000027  0.000000
  0C   2py       -0.000067 -0.000433 -0.000361  0.000383  0.000624 -0.000000
  0C   1dz2      -0.000212 -0.000226 -0.000914  0.001043  0.000107 -0.000000
  0C   1dxz       0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.000564
  0C   1dyz       0.000000  0.000000  0.000000 -0.000000  0.000000 -0.000081
  0C   1dx2y2     0.000349  0.000296  0.001486 -0.001709  0.000071 -0.000000
  0C   1dxy       0.000002  0.000024  0.000010 -0.000009  0.000577 -0.000000
  1S   1s         0.996629  0.000008  0.280894  0.001887 -0.000018 -0.000000
  1S   2s         0.012474 -0.000051 -1.027099 -0.007097  0.000073 -0.000000
  1S   1pz       -0.000000  0.000000  0.000000 -0.000000 -0.000000  0.991376
  1S   1px       -0.000114  0.000005  0.006108 -0.990563 -0.010834  0.000000
  1S   1py        0.000000 -0.000006 -0.000147  0.010850 -0.991018  0.000000
  1S   3s        -0.004246 -0.000115 -0.036533  0.001066  0.000052  0.000000
  1S   2pz       -0.000000  0.000000 -0.000000 -0.000000 -0.000000  0.028764
  1S   2px        0.000335  0.000730  0.002018 -0.031760 -0.000383  0.000000
  1S   2py        0.000003  0.000032  0.000011  0.000301 -0.029781  0.000000
  1S   4s         0.002120 -0.004663  0.013758  0.002206  0.000006  0.000000
  1S   3pz        0.000000 -0.000000 -0.000000 -0.000000  0.000000 -0.008102
  1S   3px       -0.000242  0.003051 -0.001605  0.007393  0.000105  0.000000
  1S   3py        0.000001 -0.000061  0.000007 -0.000093  0.008613 -0.000000
  1S   1dz2       0.000057 -0.000051  0.000527 -0.000875  0.000007 -0.000000
  1S   1dxz      -0.000000 -0.000000  0.000000 -0.000000  0.000000 -0.000541
  1S   1dyz      -0.000000 -0.000000 -0.000000  0.000000 -0.000000 -0.000002
  1S   1dx2y2    -0.000107  0.000085 -0.000744  0.001547  0.000034 -0.000000
  1S   1dxy      -0.000001 -0.000002 -0.000004 -0.000004  0.000518 -0.000000
  2H   1s         0.000059  0.000617  0.000193  0.000230 -0.000084  0.000000
  2H   2s        -0.000380 -0.005244 -0.002117  0.001814  0.001741  0.000000
  3H   1s         0.000069  0.000716  0.000260  0.000116  0.000101 -0.000152
  3H   2s        -0.000303 -0.005065 -0.001730  0.001457 -0.000686  0.001349
  4H   1s         0.000069  0.000716  0.000260  0.000116  0.000101  0.000152
  4H   2s        -0.000303 -0.005065 -0.001730  0.001457 -0.000686 -0.001349
                      6         7         8         9        10        11
                  -0.76590  -0.60541  -0.43607  -0.43120  -0.35887  -0.22966
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.169155  0.103607 -0.000000  0.003618 -0.021822  0.000000
  0C   2s         0.324305 -0.208024  0.000000 -0.007626  0.043243 -0.000000
  0C   1pz       -0.000000  0.000000 -0.448202  0.000000  0.000000 -0.106762
  0C   1px        0.045626  0.186503 -0.000000  0.024436  0.376458  0.000000
  0C   1py       -0.008129  0.004946  0.000000 -0.446905  0.024561 -0.000000
  0C   3s         0.323962 -0.210714  0.000000 -0.008840  0.127549  0.000000
  0C   2pz       -0.000000  0.000000 -0.226846  0.000000  0.000000 -0.021785
  0C   2px        0.022236  0.077105 -0.000000  0.014823  0.228355 -0.000000
  0C   2py       -0.003455  0.001344  0.000000 -0.233956  0.016457 -0.000000
  0C   1dz2      -0.002720 -0.009176  0.000000 -0.021332 -0.009517  0.000000
  0C   1dxz      -0.000000 -0.000000  0.012228  0.000000  0.000000  0.029393
  0C   1dyz      -0.000000 -0.000000 -0.020113  0.000000  0.000000 -0.007830
  0C   1dx2y2     0.003285  0.014664  0.000000 -0.014495  0.015471  0.000000
  0C   1dxy      -0.000799  0.000278  0.000000  0.007255 -0.000481  0.000000
  1S   1s         0.043420  0.062968 -0.000000 -0.001910 -0.022462  0.000000
  1S   2s        -0.198383 -0.287032 -0.000000  0.008596  0.106400  0.000000
  1S   1pz        0.000000  0.000000  0.056553  0.000000 -0.000000 -0.261155
  1S   1px        0.055499 -0.005589  0.000000  0.006489  0.204009  0.000000
  1S   1py        0.000148 -0.000416  0.000000  0.048536 -0.006453 -0.000000
  1S   3s         0.396697  0.599337 -0.000000 -0.019474 -0.211902  0.000000
  1S   2pz        0.000000  0.000000 -0.140491  0.000000 -0.000000  0.689013
  1S   2px       -0.127487  0.010764  0.000000 -0.015408 -0.518951  0.000000
  1S   2py       -0.000132  0.001053  0.000000 -0.116623  0.016281  0.000000
  1S   4s         0.103836  0.249815 -0.000000 -0.014763 -0.261594  0.000000
  1S   3pz        0.000000  0.000000 -0.048725  0.000000 -0.000000  0.430142
  1S   3px        0.006446  0.015385  0.000000 -0.003300 -0.148442  0.000000
  1S   3py       -0.000482 -0.000333  0.000000 -0.042359  0.006263  0.000000
  1S   1dz2      -0.014138  0.002152 -0.000000 -0.002472 -0.024543 -0.000000
  1S   1dxz       0.000000  0.000000  0.026741  0.000000 -0.000000 -0.005590
  1S   1dyz      -0.000000  0.000000 -0.001542 -0.000000 -0.000000 -0.001260
  1S   1dx2y2     0.032195  0.009636 -0.000000  0.000175  0.036349 -0.000000
  1S   1dxy      -0.000066 -0.000745  0.000000  0.027971 -0.002399  0.000000
  2H   1s         0.104632 -0.108566 -0.000000  0.257659 -0.070393  0.000000
  2H   2s         0.020865 -0.046251 -0.000000  0.194571 -0.072641  0.000000
  3H   1s         0.099716 -0.112733 -0.223491 -0.129355 -0.063377 -0.089816
  3H   2s         0.018568 -0.045554 -0.161014 -0.095096 -0.065328 -0.136351
  4H   1s         0.099716 -0.112733  0.223491 -0.129355 -0.063377  0.089816
  4H   2s         0.018568 -0.045554  0.161014 -0.095096 -0.065328  0.136351
                     12        13        14        15        16        17
                  -0.15122   0.05510   0.11955   0.14285   0.14745   0.33206
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000293 -0.136592  0.077348  0.019653 -0.000000 -0.020000
  0C   2s         0.000001  0.185004 -0.053126 -0.019952 -0.000000  0.080919
  0C   1pz       -0.000000 -0.000000 -0.000000  0.000000 -0.393593  0.000000
  0C   1px       -0.003023  0.254991  0.359813  0.108159  0.000000 -0.196921
  0C   1py       -0.094714  0.005302  0.105363 -0.378712  0.000000 -0.029070
  0C   3s         0.004713  1.748359 -1.613689 -0.378301  0.000000  0.036336
  0C   2pz       -0.000000 -0.000000  0.000000 -0.000000 -1.378498 -0.000000
  0C   2px       -0.006684  0.541221  0.870439  0.301470 -0.000000 -0.363842
  0C   2py       -0.016835  0.000900  0.358764 -1.277231 -0.000000 -0.024609
  0C   1dz2      -0.007041  0.002120  0.010506  0.015684  0.000000  0.030815
  0C   1dxz       0.000000  0.000000 -0.000000  0.000000 -0.014641  0.000000
  0C   1dyz       0.000000  0.000000  0.000000  0.000000  0.015956  0.000000
  0C   1dx2y2    -0.005537 -0.007310 -0.025624  0.003267  0.000000 -0.053648
  0C   1dxy       0.029693 -0.000459  0.001991 -0.013850  0.000000 -0.001173
  1S   1s        -0.000078 -0.017107 -0.025819 -0.005097 -0.000000 -0.069094
  1S   2s         0.000340  0.092944  0.081386  0.017834 -0.000000  0.086544
  1S   1pz       -0.000000  0.000000  0.000000 -0.000000 -0.000606  0.000000
  1S   1px       -0.005662 -0.137988 -0.076827 -0.014608  0.000000  0.061749
  1S   1py       -0.252576  0.003630 -0.000118 -0.000601 -0.000000  0.009249
  1S   3s        -0.000874 -0.137555 -0.424626 -0.077830 -0.000000 -1.643359
  1S   2pz        0.000000  0.000000  0.000000 -0.000000 -0.018129 -0.000000
  1S   2px        0.014502  0.384759  0.228279  0.043226  0.000000 -0.202753
  1S   2py        0.650609 -0.010232  0.004100 -0.017363 -0.000000 -0.035977
  1S   4s         0.001046 -0.746166 -0.040401 -0.077307  0.000000  2.146879
  1S   3pz        0.000000  0.000000 -0.000000 -0.000000  0.301300  0.000000
  1S   3px        0.009519  0.994327  0.393299  0.147148 -0.000000 -0.320600
  1S   3py        0.477025 -0.011838 -0.063444  0.271301 -0.000000  0.034231
  1S   1dz2      -0.001214 -0.061931 -0.028778  0.014548 -0.000000  0.070909
  1S   1dxz       0.000000 -0.000000 -0.000000  0.000000  0.076544  0.000000
  1S   1dyz      -0.000000  0.000000 -0.000000 -0.000000  0.023752  0.000000
  1S   1dx2y2    -0.000993  0.096900  0.031241  0.027867  0.000000 -0.115926
  1S   1dxy      -0.004805 -0.003056 -0.014601  0.065632  0.000000  0.002580
  2H   1s         0.101678 -0.011151  0.068103 -0.109627  0.000000 -0.017068
  2H   2s         0.169323 -0.401482  1.386642 -1.386241  0.000000 -0.415457
  3H   1s        -0.048528 -0.020626  0.019929  0.070969  0.100307 -0.023110
  3H   2s        -0.082992 -0.411018  0.807879  1.075479  1.501803 -0.348774
  4H   1s        -0.048528 -0.020626  0.019929  0.070969 -0.100307 -0.023110
  4H   2s        -0.082992 -0.411018  0.807879  1.075479 -1.501803 -0.348774
                     18        19        20        21        22        23
                   0.36835   0.38915   0.39538   0.51660   0.51819   0.58378
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s         0.031234 -0.000000 -0.003345 -0.001412  0.000000 -0.030304
  0C   2s        -0.198472  0.000000  0.028213  0.027658 -0.000000  0.141823
  0C   1pz       -0.000000 -0.042058 -0.000000 -0.000000  0.686963  0.000000
  0C   1px        0.032241  0.000000 -0.014042 -0.045709  0.000000  0.842350
  0C   1py        0.028760 -0.000000 -0.032207  0.705800 -0.000000  0.048009
  0C   3s         0.381861  0.000000 -0.029838 -0.031824  0.000000 -0.074049
  0C   2pz        0.000000 -0.029400  0.000000  0.000000 -1.280650 -0.000000
  0C   2px       -0.047703  0.000000  0.020671  0.134987 -0.000000 -2.033740
  0C   2py        0.002913  0.000000 -0.046631 -1.271521  0.000000 -0.104054
  0C   1dz2      -0.060927 -0.000000  0.031379  0.105420  0.000000 -0.044151
  0C   1dxz       0.000000  0.011714  0.000000 -0.000000 -0.123240 -0.000000
  0C   1dyz      -0.000000  0.025918 -0.000000 -0.000000  0.105765  0.000000
  0C   1dx2y2     0.113074 -0.000000  0.004734  0.051311 -0.000000  0.080844
  0C   1dxy       0.001546  0.000000  0.016883 -0.101642 -0.000000  0.000768
  1S   1s         0.003486 -0.000000 -0.002413 -0.001115 -0.000000 -0.017125
  1S   2s         0.018481 -0.000000  0.000898  0.000875 -0.000000  0.020691
  1S   1pz       -0.000000 -0.294322  0.000000 -0.000000 -0.010612 -0.000000
  1S   1px        0.273983  0.000000 -0.020175 -0.005987  0.000000 -0.090574
  1S   1py       -0.024916  0.000000 -0.302546 -0.005296 -0.000000 -0.003740
  1S   3s         0.165202  0.000000 -0.065337 -0.029667 -0.000000 -0.395779
  1S   2pz       -0.000000  1.190443  0.000000 -0.000000  0.017303  0.000000
  1S   2px       -1.126532  0.000000  0.086185  0.033841  0.000000  0.257960
  1S   2py        0.098109  0.000000  1.209019 -0.002655 -0.000000  0.015875
  1S   4s        -0.391522 -0.000000  0.088704 -0.028817  0.000000  1.565073
  1S   3pz       -0.000000 -1.274936 -0.000000  0.000000  0.359115  0.000000
  1S   3px        1.472731  0.000000 -0.122490  0.003830 -0.000000 -1.177340
  1S   3py       -0.091441 -0.000000 -1.255218  0.372635  0.000000  0.005243
  1S   1dz2      -0.051959 -0.000000  0.016914  0.029542  0.000000 -0.100991
  1S   1dxz      -0.000000 -0.035157 -0.000000 -0.000000  0.354953 -0.000000
  1S   1dyz      -0.000000  0.009386 -0.000000  0.000000  0.021491 -0.000000
  1S   1dx2y2     0.084410 -0.000000 -0.006101  0.003084 -0.000000  0.172538
  1S   1dxy      -0.000128 -0.000000 -0.036957  0.315968 -0.000000  0.016245
  2H   1s        -0.079805 -0.000000 -0.060996 -0.403568 -0.000000 -0.270742
  2H   2s         0.294123 -0.000000 -0.271454 -0.028930 -0.000000 -0.426936
  3H   1s        -0.047083  0.063350  0.046693  0.228337  0.359184 -0.245157
  3H   2s         0.211569  0.194457  0.081070  0.021359  0.058629 -0.425452
  4H   1s        -0.047083 -0.063350  0.046693  0.228337 -0.359184 -0.245157
  4H   2s         0.211569 -0.194457  0.081070  0.021359 -0.058629 -0.425452
                     24        25        26        27        28        29
                   0.78141   0.78785   0.83389   0.83742   0.85145   0.86771
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000343 -0.000000 -0.002212  0.000000  0.000504  0.000000
  0C   2s        -0.026899 -0.000000  0.011527  0.000000  0.077374 -0.000000
  0C   1pz       -0.000000 -0.495820  0.000000 -0.692976  0.000000  0.353848
  0C   1px        0.027241  0.000000 -0.008544 -0.000000 -0.040700 -0.000000
  0C   1py        0.584848  0.000000 -0.410211  0.000000 -0.538207 -0.000000
  0C   3s         0.083772 -0.000000 -0.013851 -0.000000 -0.209512  0.000000
  0C   2pz        0.000000  0.991019 -0.000000  1.523604 -0.000000 -0.120754
  0C   2px        0.004871  0.000000 -0.007917  0.000000  0.037562 -0.000000
  0C   2py       -1.151197 -0.000000  1.074332 -0.000000  0.604239  0.000000
  0C   1dz2       0.028201  0.000000 -0.024306 -0.000000  0.287713 -0.000000
  0C   1dxz      -0.000000 -0.197153 -0.000000 -0.231317  0.000000 -0.064303
  0C   1dyz      -0.000000 -0.051696 -0.000000  0.055880  0.000000 -0.353461
  0C   1dx2y2    -0.001966  0.000000 -0.005393 -0.000000  0.200687 -0.000000
  0C   1dxy       0.241167  0.000000 -0.205847  0.000000  0.047345 -0.000000
  1S   1s        -0.000485 -0.000000  0.000166 -0.000000 -0.001030 -0.000000
  1S   2s         0.001321 -0.000000  0.003682 -0.000000  0.002769 -0.000000
  1S   1pz        0.000000 -0.007307 -0.000000  0.000158  0.000000 -0.023865
  1S   1px        0.002082  0.000000  0.000134 -0.000000 -0.006478 -0.000000
  1S   1py        0.011265 -0.000000 -0.007858 -0.000000  0.025547 -0.000000
  1S   3s        -0.007627  0.000000  0.019769  0.000000 -0.019358  0.000000
  1S   2pz       -0.000000  0.016940  0.000000 -0.017517 -0.000000  0.119116
  1S   2px       -0.008281 -0.000000 -0.004154  0.000000  0.027960 -0.000000
  1S   2py       -0.028772  0.000000  0.023347 -0.000000 -0.126267  0.000000
  1S   4s        -0.000738 -0.000000 -0.043232 -0.000000  0.015311  0.000000
  1S   3pz       -0.000000 -0.129508  0.000000 -0.164520 -0.000000 -0.221983
  1S   3px        0.015392  0.000000  0.025232  0.000000 -0.035971 -0.000000
  1S   3py        0.144169 -0.000000 -0.167747 -0.000000  0.157130  0.000000
  1S   1dz2       0.563009 -0.000000  0.658075  0.000000  0.081053  0.000000
  1S   1dxz      -0.000000  0.369557  0.000000  0.398749  0.000000  0.644583
  1S   1dyz       0.000000 -0.776058  0.000000  0.621481 -0.000000  0.083319
  1S   1dx2y2     0.274345 -0.000000  0.394137  0.000000  0.122067  0.000000
  1S   1dxy      -0.478069  0.000000  0.486677  0.000000 -0.502283 -0.000000
  2H   1s         0.315494 -0.000000 -0.090404  0.000000 -0.693309  0.000000
  2H   2s        -1.020392  0.000000  0.816524  0.000000  1.226845 -0.000000
  3H   1s        -0.127852  0.206917  0.009787  0.270957  0.307086 -0.546050
  3H   2s         0.456503 -0.720069 -0.363050 -1.158783 -0.504463  0.667979
  4H   1s        -0.127852 -0.206917  0.009787 -0.270957  0.307086  0.546050
  4H   2s         0.456503  0.720069 -0.363050  1.158783 -0.504463 -0.667979
                     30        31        32        33        34        35
                   0.87155   1.00986   1.20390   1.35831   1.37689   1.89786
                   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.034983 -0.053131  0.116405  0.000000  0.012401  0.023380
  0C   2s         0.509670  1.495894  1.823807  0.000000  0.147787  0.460187
  0C   1pz       -0.000000 -0.000000  0.000000 -0.115838 -0.000000  0.000000
  0C   1px       -0.731348  0.098356  0.124300  0.000000  0.018854  0.004777
  0C   1py        0.079859 -0.027972  0.018001 -0.000000 -0.112572  0.011003
  0C   3s        -1.220732 -2.463454 -4.651916 -0.000000 -0.397276 -0.992965
  0C   2pz        0.000000  0.000000  0.000000  0.543499 -0.000000 -0.000000
  0C   2px        0.877415  0.405267 -0.557818  0.000000 -0.080475 -1.110607
  0C   2py       -0.161052  0.063204  0.049155 -0.000000  0.487661  0.047198
  0C   1dz2      -0.129992  0.019872 -0.130207  0.000000  0.400688  0.669153
  0C   1dxz      -0.000000 -0.000000  0.000000  0.744356 -0.000000  0.000000
  0C   1dyz      -0.000000 -0.000000  0.000000  0.587954  0.000000  0.000000
  0C   1dx2y2     0.159210 -0.027037  0.112863  0.000000  0.229079 -0.971149
  0C   1dxy       0.030007  0.009000 -0.060552 -0.000000  0.827572 -0.069994
  1S   1s        -0.004134  0.013428 -0.003726  0.000000  0.000294  0.017688
  1S   2s         0.009314  0.003003 -0.039997  0.000000 -0.005310 -0.081128
  1S   1pz       -0.000000 -0.000000  0.000000  0.021441 -0.000000  0.000000
  1S   1px       -0.033597  0.026467  0.043420  0.000000  0.007639  0.138137
  1S   1py       -0.001828  0.001585  0.000926 -0.000000  0.024397 -0.002339
  1S   3s        -0.090344  0.411196 -0.230060 -0.000000 -0.008262  0.256971
  1S   2pz       -0.000000  0.000000 -0.000000 -0.055432  0.000000 -0.000000
  1S   2px        0.185072 -0.215028 -0.249328  0.000000 -0.039434 -0.653163
  1S   2py        0.010351 -0.007650 -0.006916  0.000000 -0.064434  0.008665
  1S   4s        -0.239813 -0.449999  1.564559 -0.000000  0.145273  0.843501
  1S   3pz        0.000000 -0.000000 -0.000000 -0.201821  0.000000  0.000000
  1S   3px       -0.000369  0.402255 -1.033553  0.000000 -0.092128 -0.443443
  1S   3py        0.004804  0.011536  0.020485  0.000000 -0.194641 -0.005705
  1S   1dz2      -0.236259  0.319570 -0.230729 -0.000000 -0.053522 -0.309564
  1S   1dxz      -0.000000  0.000000  0.000000  0.478201 -0.000000  0.000000
  1S   1dyz       0.000000  0.000000 -0.000000 -0.048979 -0.000000 -0.000000
  1S   1dx2y2     0.409128 -0.575598  0.424475 -0.000000  0.030050  0.526900
  1S   1dxy       0.006430  0.000429 -0.029235 -0.000000  0.496045 -0.015589
  2H   1s        -0.396602 -0.300908  0.578493  0.000000  0.133946 -0.182517
  2H   2s         0.508276  0.930363  0.456883  0.000000  0.223523 -0.014027
  3H   1s        -0.512977 -0.276878  0.521182 -0.081246  0.022961 -0.289907
  3H   2s         0.834477  0.873385  0.484905 -0.202834 -0.066948 -0.031288
  4H   1s        -0.512977 -0.276878  0.521182  0.081246  0.022961 -0.289907
  4H   2s         0.834477  0.873385  0.484905  0.202834 -0.066948 -0.031288
                     36        37
                   1.96223   1.96690
                   0.00000   0.00000
                  --------  --------
  0C   1s         0.000000 -0.002945
  0C   2s        -0.000000 -0.015230
  0C   1pz       -0.173706  0.000000
  0C   1px       -0.000000 -0.008058
  0C   1py       -0.000000  0.164941
  0C   3s         0.000000  0.059289
  0C   2pz       -0.715938  0.000000
  0C   2px       -0.000000  0.021086
  0C   2py       -0.000000  0.675918
  0C   1dz2      -0.000000  0.840270
  0C   1dxz       0.771771  0.000000
  0C   1dyz      -0.935175  0.000000
  0C   1dx2y2    -0.000000  0.627576
  0C   1dxy      -0.000000 -0.617407
  1S   1s         0.000000 -0.001062
  1S   2s         0.000000  0.006468
  1S   1pz        0.012975  0.000000
  1S   1px       -0.000000 -0.009442
  1S   1py       -0.000000 -0.008068
  1S   3s         0.000000 -0.010282
  1S   2pz       -0.044928 -0.000000
  1S   2px       -0.000000  0.040590
  1S   2py        0.000000  0.027632
  1S   4s        -0.000000 -0.042607
  1S   3pz        0.143581 -0.000000
  1S   3px        0.000000  0.024461
  1S   3py        0.000000 -0.138235
  1S   1dz2       0.000000 -0.022614
  1S   1dxz       0.038046  0.000000
  1S   1dyz       0.049473 -0.000000
  1S   1dx2y2     0.000000 -0.071129
  1S   1dxy      -0.000000 -0.001225
  2H   1s        -0.000000  1.020100
  2H   2s         0.000000 -0.051034
  3H   1s         0.883997 -0.504838
  3H   2s        -0.016246  0.029487
  4H   1s        -0.883997 -0.504838
  4H   2s         0.016246  0.029487

In subsequent parts of the output you will find the alpha and beta electron densities and several different types of population analyses. The Mulliken population analysis results are described first. In this particular case the spin densities are largest on sulfur and appear to be exclusively described by the py orbital. Considering the orientation of the molecule in the Cartesian coordinate system as defined in the "SYMMETRY-PERFECTED" orientation in the beginning, this corresponds to the A' state in the Cs point group. Practically the same results are also obtained from the Loewdin population analysis.

-------
DENSITY
-------
                  0          1          2          3          4          5
      0       1.030172  -0.040335   0.000000   0.004863  -0.000749  -0.107534
      1      -0.040335   0.150257  -0.000000  -0.010540   0.001538   0.151291
      2       0.000000  -0.000000   0.211028   0.000000  -0.000000  -0.000000
.
.
.
     35      -0.024807  -0.028757
     36       0.101417   0.071656
     37       0.071656   0.060281



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

--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
   0 C :   -0.640057   -0.030777
   1 S :    0.019202    0.976520
   2 H :    0.211348    0.037561
   3 H :    0.204753    0.008348
   4 H :    0.204753    0.008348
Sum of atomic charges         :    0.0000000
Sum of atomic spin populations:    1.0000000


-----------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
-----------------------------------------------------
CHARGE
  0 C s       :     3.374406  s :     3.374406
      pz      :     1.138190  p :     3.216813
      px      :     0.955705
      py      :     1.122918
      dz2     :     0.009723  d :     0.048837
      dxz     :     0.014647
      dyz     :     0.007400
      dx2y2   :     0.010927
      dxy     :     0.006140
  1 S s       :     5.929252  s :     5.929252
      pz      :     3.964581  p :    10.017877
      px      :     3.023948
      py      :     3.029347
      dz2     :     0.005540  d :     0.033670
      dxz     :     0.005094
      dyz     :     0.000025
      dx2y2   :     0.017222
      dxy     :     0.005788
  2 H s       :     0.788652  s :     0.788652
  3 H s       :     0.795247  s :     0.795247
  4 H s       :     0.795247  s :     0.795247

SPIN
  0 C s       :    -0.007806  s :    -0.007806
      pz      :    -0.003781  p :    -0.028379
      px      :    -0.022968
      py      :    -0.001631
      dz2     :     0.000406  d :     0.005408
      dxz     :    -0.000181
      dyz     :     0.000047
      dx2y2   :     0.000178
      dxy     :     0.004958
  1 S s       :     0.017498  s :     0.017498
      pz      :     0.001144  p :     0.957853
      px      :     0.010061
      py      :     0.946647
      dz2     :     0.000044  d :     0.001170
      dxz     :     0.000055
      dyz     :     0.000000
      dx2y2   :     0.000943
      dxy     :     0.000128
  2 H s       :     0.037561  s :     0.037561
  3 H s       :     0.008348  s :     0.008348
  4 H s       :     0.008348  s :     0.008348

------------------------
MULLIKEN OVERLAP CHARGES
------------------------
B(  0-C ,  1-S ) :   0.4838 B(  0-C ,  2-H ) :   0.7289 B(  0-C ,  3-H ) :   0.7465
B(  0-C ,  4-H ) :   0.7465 B(  1-S ,  2-H ) :  -0.0603 B(  1-S ,  3-H ) :  -0.0868
B(  1-S ,  4-H ) :  -0.0868 B(  3-H ,  4-H ) :  -0.0693

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

-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
   0 C :   -0.534701   -0.002218
   1 S :    0.051038    0.951568
   2 H :    0.172301    0.035539
   3 H :    0.155681    0.007556
   4 H :    0.155681    0.007556

----------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
----------------------------------------------------
CHARGE
  0 C s       :     3.036534  s :     3.036534
      pz      :     1.174292  p :     3.393766
      px      :     1.059456
      py      :     1.160018
      dz2     :     0.019693  d :     0.104401
      dxz     :     0.029782
      dyz     :     0.014129
      dx2y2   :     0.027294
      dxy     :     0.013503
  1 S s       :     5.797222  s :     5.797222
      pz      :     3.951413  p :    10.112215
      px      :     3.132531
      py      :     3.028270
      dz2     :     0.006627  d :     0.039525
      dxz     :     0.005470
      dyz     :     0.000028
      dx2y2   :     0.021253
      dxy     :     0.006148
  2 H s       :     0.827699  s :     0.827699
  3 H s       :     0.844319  s :     0.844319
  4 H s       :     0.844319  s :     0.844319

SPIN
  0 C s       :    -0.003284  s :    -0.003284
      pz      :    -0.002236  p :    -0.011369
      px      :    -0.015292
      py      :     0.006159
      dz2     :     0.001176  d :     0.012435
      dxz     :    -0.000202
      dyz     :     0.000087
      dx2y2   :     0.000995
      dxy     :     0.010379
  1 S s       :     0.008524  s :     0.008524
      pz      :     0.001025  p :     0.941638
      px      :     0.007486
      py      :     0.933127
      dz2     :    -0.000276  d :     0.001406
      dxz     :     0.000027
      dyz     :     0.000000
      dx2y2   :     0.001514
      dxy     :     0.000141
  2 H s       :     0.035539  s :     0.035539
  3 H s       :     0.007556  s :     0.007556
  4 H s       :     0.007556  s :     0.007556

---------------------------------
LOEWDIN BOND ORDERS (THRESH 0.05)
---------------------------------
B(  0-C ,  1-S ) :   1.2722 B(  0-C ,  2-H ) :   0.9209 B(  0-C ,  3-H ) :   0.9418
B(  0-C ,  4-H ) :   0.9418

------------------------------------------
LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
-------------------------------------------
THRESHOLD FOR PRINTING IS 0.1%
SPIN UP
                      0         1         2         3         4         5
                 -88.87416 -10.21459  -7.94898  -5.91917  -5.91005  -5.90065
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
 0 C  s               0.0      99.7       0.0       0.0       0.0       0.0
 0 C  px              0.0       0.0       0.2       0.0       0.0       0.0
 1 S  s             100.0       0.0      99.8       0.0       0.0       0.0
 1 S  pz              0.0       0.0       0.0       0.0       0.0     100.0
 1 S  px              0.0       0.1       0.0       0.1      99.9       0.0
 1 S  py              0.0       0.0       0.0      99.9       0.1       0.0

.
.
.
 2 H  s               0.0      19.1
 3 H  s              14.3       4.7
 4 H  s              14.3       4.7


                      *****************************
                      * 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      6.6401     6.0000    -0.6401     3.8267     3.8255     0.0012
  1 S     15.9808    16.0000     0.0192     1.9783     1.0739     0.9044
  2 H      0.7887     1.0000     0.2113     0.9136     0.9121     0.0015
  3 H      0.7952     1.0000     0.2048     0.9090     0.9089     0.0001
  4 H      0.7952     1.0000     0.2048     0.9090     0.9089     0.0001
  Mayer bond orders larger than 0.1
B(  0-C ,  1-S ) :   1.0550 B(  0-C ,  2-H ) :   0.9152 B(  0-C ,  3-H ) :   0.9276
B(  0-C ,  4-H ) :   0.9276

Output for the first job step is terminated by some timing and property information.

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

Total SCF time: 0 days 0 hours 0 min 11 sec

Total time                  ....      11.447 sec
Sum of individual times     ....      11.323 sec  ( 98.9%)

Fock matrix formation       ....      10.024 sec  ( 87.6%)
  XC integration            ....       5.340 sec  ( 53.3% of F)
    Basis function eval.    ....       1.806 sec  ( 33.8% of XC)
    Density eval.           ....       1.181 sec  ( 22.1% of XC)
    XC-Functional eval.     ....       1.135 sec  ( 21.3% of XC)
    XC-Potential eval.      ....       1.057 sec  ( 19.8% of XC)
Diagonalization             ....       0.013 sec  (  0.1%)
Density matrix formation    ....       0.001 sec  (  0.0%)
Population analysis         ....       0.015 sec  (  0.1%)
Initial guess               ....       0.465 sec  (  4.1%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.020 sec  (  0.2%)
Grid generation             ....       0.784 sec  (  6.8%)

-------------------------   --------------------
FINAL SINGLE POINT ENERGY      -438.055756946495
-------------------------   --------------------
                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************
                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------
Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... /scr1/zipse/20231/thi_05.gbw
Electron density file                           ... /scr1/zipse/20231/thi_05.scfp.tmp

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      3.77817       0.04310       0.00000
Nuclear contribution   :     -4.47958      -0.07605       0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.70141      -0.03295       0.00000
                        -----------------------------------------
Magnitude (a.u.)       :      0.70218
Magnitude (Debye)      :      1.78481

Timings for individual modules:

Sum of individual times         ...       15.809 sec (=   0.263 min)
GTO integral calculation        ...        2.291 sec (=   0.038 min)  14.5 %
SCF iterations                  ...       13.518 sec (=   0.225 min)  85.5 %

The second job step starts like the first one with information on the structure of the system and the basis set selection.

$$$$$$$$$$$$$$$$  JOB NUMBER  2 $$$$$$$$$$$$$$


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

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

Point Group will now be determined:
Total Mass                        ...    47.0950 amu
Center of Mass                    ...   0.00371494  -0.17917102   0.00000000
Moving molecule to center of mass ... done
Searching for symmetry axes       ...

 #  N FMOD  D1  D2  D3       AX           AY           AZ

Axis search                       ... found no axes
Point group main block by axes    ... C1 (nonaxial) Block
Inversion center                  ... no
Symmetry plane                    ...yes

POINT GROUP                       ... Cs

The coordinates will now be cleaned:
Moving to standard coord frame    ... done
(Changed reflection normal to z and atom 1 to xz plane)
Structure cleanup requested       ... yes
Selected point group              ... Cs
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 asymmetric atoms and generating dependant atoms trough symmetry:

 ASU ... GENERATED (= SYMMETRICALLY EQUIVALENT) ATOMS
   0 ...  -
   1 ...  -
   2 ...  -
   3 ...   4

---------------------
ASYMMETRIC UNIT IN Cs
---------------------
  #  AT     MASS              COORDS (A.U.)             BAS
   0 C   12.0110  -2.28644241   0.01285487   0.00000000   0
   1 S   32.0600   1.13918365  -0.00000000   0.00000000   0
   2 H    1.0080  -2.89491495  -1.97255021   0.00000000   0
   3 H    1.0080  -3.04647503   0.90968787   1.69949307   0

-----------------------------------------------
SYMMETRY-PERFECTED CARTESIAN COORDINATES (A.U.)
-----------------------------------------------
   0 C    -2.28644241   0.01285487   0.00000000
   1 S     1.13918365  -0.00000000   0.00000000
   2 H    -2.89491495  -1.97255021   0.00000000
   3 H    -3.04647503   0.90968787   1.69949307
   4 H    -3.04647503   0.90968787  -1.69949307

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

(Re)building abelian point group:
Creating Character Table          ... done
Making direct product table       ... done
---------------------------
CHARACTER TABLE OF GROUP Cs
---------------------------
GAMMA  O1   O2
 A' :  1.0  1.0
 A" :  1.0 -1.0

--------------------------------
DIRECT PRODUCT TABLE OF GROUP Cs
--------------------------------
   **   A'  A"

 A'     A'  A"
 A"     A"  A'

-------------------
ATOM TRANSFER TABLE
-------------------
       O01 O02
   0 :   0   0
   1 :   1   1
   2 :   2   2
   3 :   3   4
   4 :   4   3

---------------------
ASYMMETRIC UNIT IN Cs
---------------------
  #  AT     MASS              COORDS (A.U.)             BAS
   0 C   12.0110  -2.28644241   0.01285487   0.00000000   0
   1 S   32.0600   1.13918365  -0.00000000   0.00000000   0
   2 H    1.0080  -2.89491495  -1.97255021   0.00000000   0
   3 H    1.0080  -3.04647503   0.90968787   1.69949307   0

----------------------
SYMMETRY ADAPTED BASIS
----------------------
The coefficients for the symmetry adapted linear combinations (SALCS)
of basis functions will now be computed:
Number of basis functions         ...    38
Preparing memory                  ... done
Constructing Gamma(red)           ... done

Gamma(red) = {   38,   16}

Reducing Gamma(red)               ... done

Gamma(red) = 27 A' + 11 A"

Constructing SALCs                ... done
Checking SALC integrity           ... nothing suspicious
Normalizing SALCs                 ... done

Storing the symmetry object:
Symmetry file                     ... /scr1/zipse/20231/thi_05_job2.sym.tmp
Writing symmetry information      ... done

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     -1.209933    0.006803    0.000000
  S      0.602830   -0.000000    0.000000
  H     -1.531923   -1.043829    0.000000
  H     -1.612125    0.481386    0.899333
  H     -1.612125    0.481386   -0.899333
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   -2.286442    0.012855    0.000000
   1 S    16.0000    0    32.060    1.139184   -0.000000    0.000000
   2 H     1.0000    0     1.008   -2.894915   -1.972550    0.000000
   3 H     1.0000    0     1.008   -3.046475    0.909688    1.699493
   4 H     1.0000    0     1.008   -3.046475    0.909688   -1.699493

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 S      1   0   0     1.812776000000     0.00000000     0.00000000
 H      1   2   0     1.098864494944   106.82386940     0.00000000
 H      1   2   3     1.093520816825   111.67993846   117.74546013
 H      1   2   3     1.093520816825   111.67993846   242.25453987

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 S      1   0   0     3.425650182145     0.00000000     0.00000000
 H      1   2   0     2.076552953734   106.82386940     0.00000000
 H      1   2   3     2.066454865541   111.67993846   117.74546013
 H      1   2   3     2.066454865541   111.67993846   242.25453987

---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms

 Group   1 Type C   : 10s4p1d contracted to 3s2p1d pattern {631/31/1}
 Group   2 Type S   : 16s10p1d contracted to 4s3p1d pattern {6631/631/1}
 Group   3 Type H   : 4s contracted to 2s pattern {31}

Atom   0C    basis set group =>   1
Atom   1S    basis set group =>   2
Atom   2H    basis set group =>   3
Atom   3H    basis set group =>   3
Atom   4H    basis set group =>   3
-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H
 NewGTO H
 S 3
   1      18.7311370000      0.0334945995
   2       2.8253937000      0.2347269467
   3       0.6401217000      0.8137573184
 S 1
   1       0.1612778000      1.0000000000
  end;

 # Basis set for element : C
 NewGTO C
 S 6
   1    3047.5249000000      0.0018347002
   2     457.3695100000      0.0140373012
   3     103.9486900000      0.0688426061
   4      29.2101550000      0.2321844206
   5       9.2866630000      0.4679413416
   6       3.1639270000      0.3623120322
 S 3
   1       7.8682724000     -0.1193324086
   2       1.8812885000     -0.1608542116
   3       0.5442493000      1.1434564826
 P 3
   1       7.8682724000      0.0689990956
   2       1.8812885000      0.3164239798
   3       0.5442493000      0.7443082524
 S 1
   1       0.1687144000      1.0000000000
 P 1
   1       0.1687144000      1.0000000000
 D 1
   1       0.6260000000      1.0000000000
  end;

 # Basis set for element : S
 NewGTO S
 S 6
   1   21917.1000000000      0.0018690012
   2    3301.4900000000      0.0142300092
   3     754.1460000000      0.0696960451
   4     212.7110000000      0.2384871542
   5      67.9896000000      0.4833073125
   6      23.0515000000      0.3380742186
 S 6
   1     423.7350000000     -0.0023767005
   2     100.7100000000     -0.0316930066
   3      32.1599000000     -0.1133170236
   4      11.8079000000      0.0560900117
   5       4.6311000000      0.5922551234
   6       1.8702500000      0.4550060948
 P 6
   1     423.7350000000      0.0040610003
   2     100.7100000000      0.0306810024
   3      32.1599000000      0.1304520103
   4      11.8079000000      0.3272050259
   5       4.6311000000      0.4528510358
   6       1.8702500000      0.2560420203
 S 3
   1       2.6158400000     -0.2503731142
   2       0.9221670000      0.0669567631
   3       0.3412870000      1.0545062691
 P 3
   1       2.6158400000     -0.0145109929
   2       0.9221670000      0.3102628472
   3       0.3412870000      0.7544826285
 S 1
   1       0.1171670000      1.0000000000
 P 1
   1       0.1171670000      1.0000000000
 D 1
   1       0.6500000000      1.0000000000
  end;

------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
------------------------------------------------------------------------------

                         BASIS SET STATISTICS AND STARTUP INFO

 # of primitive gaussian shells          ...   54
 # of primitive gaussian functions       ...   90
 # of contracted shells                  ...   20
 # of contracted basis functions         ...   38
 Highest angular momentum                ...    2
 Maximum contraction depth               ...    6
 Integral package used                   ... LIBINT
 Integral threshhold            Thresh   ...  1.000e-12
 Primitive cut-off              TCut     ...  1.000e-14


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


 * One electron integrals

   ECP integrals                          Pre-screening matrix                    ... done
 Shell pair data                         ... done (   0.000 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-3
 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         .... /scr1/zipse/20231/thi_05_job2
 Hartree-Fock type      HFTyp           .... UHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    2
 Number of Electrons    NEL             ....   25
 Basis Dimension        Dim             ....   38
 Nuclear Repulsion      ENuc            ....     48.1188395268 Eh
 Symmetry handling      UseSym         .... ON
 Point group                           .... Cs
 Used point group                      .... Cs
 Number of irreps                      .... 2
   Irrep   A' has   27 symmetry adapted basis functions (ofs=   0)
   Irrep   A" has   11 symmetry adapted basis functions (ofs=  27)

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        .... off
 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-12 Eh
 Primitive CutOff       TCut            ....  1.000e-14 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 0
 Energy Change          TolE            ....  1.000e-09 Eh
 1-El. energy change                    ....  1.000e-06 Eh
 DIIS Error             TolErr          ....  1.000e-08
Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.025e-02
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                

The second part will use the converged wave function of the first job step as guess (by default). At the beginning of the actual SCF this inital guess is modified according to the directions given by the "rotate" command and then printed to the output file.

---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: /scr1/zipse/20231/thi_05.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Warning: Geometry matches/Basis set matches and symmetry is to be used
         We proceed in good trust that the input orbitals and irreps are correct
MOs were renormalized
MOs were reorthogonalized (Cholesky)
-----------------
ORBITAL ROTATIONS
-----------------
  Rotation  11(1)   12(1) cos(t)= 0.000000  sin(t)= 1.000000
  Orbital Energies were swapped
  IRREP designations were swapped
Irrep occupations for operator 0
    A' -   10
    A" -    3
Irrep occupations for operator 1
    A' -   10
    A" -    2
                      ------------------
                      INITIAL GUESS DONE (   0.0 sec)
                      ------------------
----------------------
INITIAL GUESS ORBITALS
----------------------
                      0         1         2         3         4         5
                 -88.87416 -10.21459  -7.94898  -5.91917  -5.91005  -5.90065
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000041  0.995290 -0.000163  0.000017  0.000236  0.000000
  0C   2s        -0.000248  0.036590 -0.000999  0.000150  0.001594 -0.000000

.
.
.
  4H   1s        -0.883359 -0.510105
  4H   2s         0.015668  0.028256
-------------------
DFT GRID GENERATION
-------------------

General Integration Accuracy     IntAcc      ...  5.010
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-434
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-12
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  42514 (   0.0 sec)
# of grid points (after weights+screening)   ...  41409 (   0.0 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.5 sec
Reduced shell lists constructed in    0.7 sec

Total number of grid points                  ...    41409
Total number of batches                      ...      650
Average number of points per batch           ...       63
Average number of grid points per atom       ...     8282
Average number of shells per batch           ...    15.53 (77.65%)
Average number of basis functions per batch  ...    30.25 (79.62%)
Average number of large shells per batch     ...    14.16 (91.15%)
Average number of large basis fcns per batch ...    27.65 (91.40%)
Maximum spatial batch extension              ...  22.37, 16.92, 16.91 au
Average spatial batch extension              ...   2.68,  2.72,  2.68 au

Time for grid setup =    0.777 sec

Starting from the modified guess, the SCF algorithm converges quite quickly to a new solution of slightly higher energy as before (-438.05402360 Eh vs. -438.05575695 Eh).

--------------
SCF ITERATIONS
--------------
               ***  Starting incremental Fock matrix formation  ***

                         ----------------------------
                         !        ITERATION     0   !
                         ----------------------------
   Total Energy        :    -438.048806695701 Eh
   Energy Change       :    -438.048806695701 Eh
   MAX-DP              :       0.014907448839
   RMS-DP              :       0.000565984281
   Actual Damping      :       0.7000
   Actual Level Shift  :       0.2500 Eh
   Int. Num. El.       :    25.00000069 (UP=   13.00000034 DN=   12.00000035)
   Exchange            :   -24.77821605
   Correlation         :    -1.18241589

.
.
.

                        ----------------------------
                         !        ITERATION    10   !
                         ----------------------------
   Total Energy        :    -438.054023600464 Eh
   Energy Change       :      -0.000000000037 Eh
   MAX-DP              :       0.000001990552
   RMS-DP              :       0.000000100035
   Actual Damping      :       0.0000
   Actual Level Shift  :       0.0000 Eh
   Int. Num. El.       :    25.00000061 (UP=   13.00000035 DN=   12.00000027)
   Exchange            :   -24.79188481
   Correlation         :    -1.18226296
   DIIS-Error          :       0.000000249845
   DIIS coefficients:
     -0.00455  -0.00043   0.10411   0.90200  -0.00113

                 **** Energy Check signals convergence ****

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


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

Total Energy       :         -438.05402360 Eh          -11920.05599 eV

Components:
Nuclear Repulsion  :           48.11883953 Eh            1309.38019 eV
Electronic Energy  :         -486.17286313 Eh          -13229.43618 eV
One Electron Energy:         -698.31400646 Eh          -19002.09016 eV
Two Electron Energy:          212.14114333 Eh            5772.65399 eV

Virial components:
Potential Energy   :         -875.07085009 Eh          -23811.88840 eV
Kinetic Energy     :          437.01682649 Eh           11891.83242 eV
Virial Ratio       :            2.00237336


DFT components:
N(Alpha)           :       13.000000347539 electrons
N(Beta)            :       12.000000265071 electrons
N(Total)           :       25.000000612610 electrons
E(X)               :      -24.791884669583 Eh
E(C)               :       -1.182262951109 Eh
E(XC)              :      -25.974147620692 Eh

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

  Last Energy change         ...   -7.3896e-12  Tolerance :   1.0000e-09
  Last MAX-Density change    ...    5.3339e-07  Tolerance :   1.0000e-08
  Last RMS-Density change    ...    3.4238e-08  Tolerance :   1.0000e-09
  Last DIIS Error            ...    4.0051e-08  Tolerance :   1.0000e-08

             **** THE GBW FILE WAS UPDATED (/scr1/zipse/20231/thi_05_job2.gbw) ****
             **** DENSITY FILE WAS UPDATED (/scr1/zipse/20231/thi_05_job2.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (/scr1/zipse/20231/thi_05_job2.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------
Warning: in a DFT calculation there is little theoretical justification to
         calculate  as in Hartree-Fock theory. We will do it anyways
         but you should keep in mind that the values have only limited relevance

Expectation value of      :     0.752494
Ideal value S*(S+1) for S=0.5   :     0.750000
Deviation                       :     0.002494

The additional information on the new molecular orbitals, the spin density and the population analyses show that the new SCF energy corresponds to the A'' state in the Cs point group, the spin density being almost exclusively described through a pz orbital on sulfur.

----------------
ORBITAL ENERGIES
----------------
                 SPIN UP ORBITALS
  NO   OCC          E(Eh)            E(eV)    Irrep
   0   1.0000     -88.874308     -2418.3929    1-A'
   1   1.0000     -10.213834      -277.9325    2-A'
   2   1.0000      -7.949184      -216.3083    3-A'
   3   1.0000      -5.919448      -161.0764    1-A"
   4   1.0000      -5.910241      -160.8258    4-A'
   5   1.0000      -5.900763      -160.5679    5-A'
   6   1.0000      -0.781383       -21.2625    6-A'
   7   1.0000      -0.632577       -17.2133    7-A'
   8   1.0000      -0.447971       -12.1899    2-A"
   9   1.0000      -0.431898       -11.7526    8-A'
  10   1.0000      -0.369535       -10.0556    9-A'
  11   1.0000      -0.286490        -7.7958    3-A"
  12   1.0000      -0.241123        -6.5613   10-A'
  13   0.0000       0.044953         1.2232   11-A'
  14   0.0000       0.117629         3.2008   12-A'
  15   0.0000       0.141349         3.8463    4-A"
  16   0.0000       0.143652         3.9090   13-A'
  17   0.0000       0.318625         8.6702   14-A'
  18   0.0000       0.357008         9.7147    5-A"
  19   0.0000       0.362329         9.8595   15-A'
  20   0.0000       0.383748        10.4423   16-A'
  21   0.0000       0.501368        13.6429    6-A"
  22   0.0000       0.515245        14.0205   17-A'
  23   0.0000       0.581286        15.8176   18-A'
  24   0.0000       0.742655        20.2087   19-A'
  25   0.0000       0.743989        20.2450    7-A"
  26   0.0000       0.811573        22.0840   20-A'
  27   0.0000       0.812367        22.1056    8-A"
  28   0.0000       0.847861        23.0715   21-A'
  29   0.0000       0.848996        23.1024    9-A"
  30   0.0000       0.864972        23.5371   22-A'
  31   0.0000       0.999890        27.2084   23-A'
  32   0.0000       1.200648        32.6713   24-A'
  33   0.0000       1.348686        36.6996   10-A"
  34   0.0000       1.377897        37.4945   25-A'
  35   0.0000       1.894980        51.5650   26-A'
  36   0.0000       1.957413        53.2639   11-A"
  37   0.0000       1.968853        53.5752   27-A'

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV)    Irrep
   0   1.0000     -88.868908     -2418.2459    1-A'
   1   1.0000     -10.214126      -277.9405    2-A'
   2   1.0000      -7.943815      -216.1622    3-A'
   3   1.0000      -5.906990      -160.7374    4-A'
   4   1.0000      -5.902000      -160.6016    1-A"
   5   1.0000      -5.897556      -160.4807    5-A'
   6   1.0000      -0.765724       -20.8364    6-A'
   7   1.0000      -0.605407       -16.4740    7-A'
   8   1.0000      -0.436889       -11.8883    2-A"
   9   1.0000      -0.430133       -11.7045    8-A'
  10   1.0000      -0.358848        -9.7647    9-A'
  11   1.0000      -0.227922        -6.2021   10-A'
  12   0.0000      -0.152972        -4.1626    3-A"
  13   0.0000       0.055085         1.4990   11-A'
  14   0.0000       0.120921         3.2904   12-A'
  15   0.0000       0.144111         3.9215   13-A'
  16   0.0000       0.145419         3.9571    4-A"
  17   0.0000       0.332039         9.0352   14-A'
  18   0.0000       0.368261        10.0209   15-A'
  19   0.0000       0.389629        10.6023   16-A'
  20   0.0000       0.394793        10.7429    5-A"
  21   0.0000       0.517329        14.0772   17-A'
  22   0.0000       0.517644        14.0858    6-A"
  23   0.0000       0.583990        15.8912   18-A'
  24   0.0000       0.781368        21.2621   19-A'
  25   0.0000       0.787807        21.4373    7-A"
  26   0.0000       0.832509        22.6537   20-A'
  27   0.0000       0.836541        22.7634    8-A"
  28   0.0000       0.851624        23.1739   21-A'
  29   0.0000       0.869489        23.6600    9-A"
  30   0.0000       0.871684        23.7197   22-A'
  31   0.0000       1.010180        27.4884   23-A'
  32   0.0000       1.203565        32.7507   24-A'
  33   0.0000       1.357317        36.9345   10-A"
  34   0.0000       1.378632        37.5145   25-A'
  35   0.0000       1.897771        51.6410   26-A'
  36   0.0000       1.960313        53.3428   11-A"
  37   0.0000       1.969079        53.5814   27-A'
------------------
MOLECULAR ORBITALS
------------------
                      0         1         2         3         4         5
                 -88.87431 -10.21383  -7.94918  -5.91945  -5.91024  -5.90076
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
  0C   1s        -0.000041 -0.995290 -0.000163 -0.000000  0.000237 -0.000013
  0C   2s        -0.000248 -0.036591 -0.001002 -0.000000  0.001596 -0.000119
  0C   1pz        0.000000 -0.000000 -0.000000 -0.000028  0.000000 -0.000000
.
.
.
  3H   2s        -0.015850  0.030819
  4H   1s        -0.883084 -0.499030
  4H   2s         0.015850  0.030819


-------
DENSITY
-------
                  0          1          2          3          4          5
      0       1.030151  -0.040236   0.000000   0.004828   0.000321  -0.107492
      1      -0.040236   0.149955  -0.000000  -0.010523  -0.000084   0.151078
      2       0.000000  -0.000000   0.207661   0.000000  -0.000000  -0.000000
.
.
.
     35      -0.008644  -0.003996
     36       0.097005   0.064353
     37       0.064353   0.048329



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

--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
   0 C :   -0.642049   -0.033225
   1 S :    0.020499    0.979257
   2 H :    0.200331   -0.000364
   3 H :    0.210609    0.027166
   4 H :    0.210609    0.027166
Sum of atomic charges         :    0.0000000
Sum of atomic spin populations:    1.0000000

-----------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
-----------------------------------------------------
CHARGE
  0 C s       :     3.373796  s :     3.373796
      pz      :     1.128644  p :     3.219798
      px      :     0.954182
      py      :     1.136972
      dz2     :     0.009774  d :     0.048455
      dxz     :     0.007619
      dyz     :     0.007343
      dx2y2   :     0.011059
      dxy     :     0.012661
  1 S s       :     5.929513  s :     5.929513
      pz      :     3.022222  p :    10.016246
      px      :     3.024566
      py      :     3.969458
      dz2     :     0.006615  d :     0.033742
      dxz     :     0.005367
      dyz     :     0.000022
      dx2y2   :     0.016232
      dxy     :     0.005505
  2 H s       :     0.799669  s :     0.799669
  3 H s       :     0.789391  s :     0.789391
  4 H s       :     0.789391  s :     0.789391

SPIN
  0 C s       :    -0.008124  s :    -0.008124
      pz      :    -0.003521  p :    -0.030680
      px      :    -0.023428
      py      :    -0.003730
      dz2     :     0.000028  d :     0.005579
      dxz     :     0.005343
      dyz     :     0.000552
      dx2y2   :    -0.000171
      dxy     :    -0.000174
  1 S s       :     0.017543  s :     0.017543
      pz      :     0.949798  p :     0.960502
      px      :     0.009826
      py      :     0.000878
      dz2     :     0.001008  d :     0.001213
      dxz     :     0.000151
      dyz     :     0.000007
      dx2y2   :    -0.000012
      dxy     :     0.000059
  2 H s       :    -0.000364  s :    -0.000364
  3 H s       :     0.027166  s :     0.027166
  4 H s       :     0.027166  s :     0.027166

------------------------
MULLIKEN OVERLAP CHARGES
------------------------
B(  0-C ,  1-S ) :   0.4713 B(  0-C ,  2-H ) :   0.7563 B(  0-C ,  3-H ) :   0.7366
B(  0-C ,  4-H ) :   0.7366 B(  1-S ,  2-H ) :  -0.1157 B(  1-S ,  3-H ) :  -0.0607
B(  1-S ,  4-H ) :  -0.0607 B(  2-H ,  3-H ) :  -0.0642 B(  2-H ,  4-H ) :  -0.0642



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

-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
   0 C :   -0.536342   -0.004616
   1 S :    0.053312    0.955053
   2 H :    0.150099   -0.000388
   3 H :    0.166465    0.024975
   4 H :    0.166465    0.024975
----------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
----------------------------------------------------
CHARGE
  0 C s       :     3.036053  s :     3.036053
      pz      :     1.161700  p :     3.396657
      px      :     1.058425
      py      :     1.176532
      dz2     :     0.020576  d :     0.103632
      dxz     :     0.016493
      dyz     :     0.013289
      dx2y2   :     0.027516
      dxy     :     0.025758
  1 S s       :     5.797419  s :     5.797419
      pz      :     3.021347  p :    10.109622
      px      :     3.133257
      py      :     3.955018
      dz2     :     0.008090  d :     0.039647
      dxz     :     0.005710
      dyz     :     0.000023
      dx2y2   :     0.019881
      dxy     :     0.005944
  2 H s       :     0.849901  s :     0.849901
  3 H s       :     0.833535  s :     0.833535
  4 H s       :     0.833535  s :     0.833535
SPIN
  0 C s       :    -0.003523  s :    -0.003523
      pz      :     0.003952  p :    -0.014018
      px      :    -0.015605
      py      :    -0.002366
      dz2     :     0.000249  d :     0.012925
      dxz     :     0.011243
      dyz     :     0.001344
      dx2y2   :     0.000266
      dxy     :    -0.000176
  1 S s       :     0.008575  s :     0.008575
      pz      :     0.936972  p :     0.945068
      px      :     0.007237
      py      :     0.000859
      dz2     :     0.001460  d :     0.001410
      dxz     :     0.000125
      dyz     :     0.000008
      dx2y2   :    -0.000210
      dxy     :     0.000028
  2 H s       :    -0.000388  s :    -0.000388
  3 H s       :     0.024975  s :     0.024975
  4 H s       :     0.024975  s :     0.024975

---------------------------------
LOEWDIN BOND ORDERS (THRESH 0.05)
---------------------------------
B(  0-C ,  1-S ) :   1.2656 B(  0-C ,  2-H ) :   0.9491 B(  0-C ,  3-H ) :   0.9305
B(  0-C ,  4-H ) :   0.9305

------------------------------------------
LOEWDIN REDUCED ORBITAL POPULATIONS PER MO
-------------------------------------------
THRESHOLD FOR PRINTING IS 0.1%
SPIN UP
                      0         1         2         3         4         5
                 -88.87431 -10.21383  -7.94918  -5.91945  -5.91024  -5.90076
                   1.00000   1.00000   1.00000   1.00000   1.00000   1.00000
                  --------  --------  --------  --------  --------  --------
 0 C  s               0.0      99.7       0.0       0.0       0.0       0.0
 0 C  px              0.0       0.0       0.2       0.0       0.0       0.0
 1 S  s             100.0       0.0      99.8       0.0       0.0       0.0
.
.
.
 2 H  s               0.0      19.4
 3 H  s              14.2       4.5
 4 H  s              14.2       4.5


                      *****************************
                      * 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      6.6420     6.0000    -0.6420     3.8228     3.8216     0.0012
  1 S     15.9795    16.0000     0.0205     1.9673     1.0579     0.9094
  2 H      0.7997     1.0000     0.2003     0.9045     0.9045     0.0000
  3 H      0.7894     1.0000     0.2106     0.9138     0.9130     0.0008
  4 H      0.7894     1.0000     0.2106     0.9138     0.9130     0.0008

  Mayer bond orders larger than 0.1
B(  0-C ,  1-S ) :   1.0444 B(  0-C ,  2-H ) :   0.9369 B(  0-C ,  3-H ) :   0.9201
B(  0-C ,  4-H ) :   0.9201

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

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

Total time                  ....       9.478 sec
Sum of individual times     ....       9.461 sec  ( 99.8%)
Fock matrix formation       ....       8.647 sec  ( 91.2%)
  XC integration            ....       4.804 sec  ( 55.6% of F)
    Basis function eval.    ....       1.624 sec  ( 33.8% of XC)
    Density eval.           ....       1.071 sec  ( 22.3% of XC)
    XC-Functional eval.     ....       1.034 sec  ( 21.5% of XC)
    XC-Potential eval.      ....       0.931 sec  ( 19.4% of XC)
Diagonalization             ....       0.011 sec  (  0.1%)
Density matrix formation    ....       0.001 sec  (  0.0%)
Population analysis         ....       0.006 sec  (  0.1%)
Initial guess               ....       0.015 sec  (  0.2%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.013 sec  (  0.1%)
DIIS solution               ....       0.004 sec  (  0.0%)
Grid generation             ....       0.777 sec  (  8.2%)

-------------------------   --------------------
FINAL SINGLE POINT ENERGY      -438.054023600471
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... /scr1/zipse/20231/thi_05_job2.gbw
Electron density file                           ... /scr1/zipse/20231/thi_05_job2.scfp.tmp

Sum of individual times         ...        9.912 sec (=   0.165 min)
GTO integral calculation        ...        0.395 sec (=   0.007 min)   4.0 %
SCF iterations                  ...        9.516 sec (=   0.159 min)  96.0 %



                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 28 seconds 243 msec

 


last changes: 04.04.2020, HZ
questions & comments to: zipse@cup.uni-muenchen.de