*****************
                                 * 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


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

Your calculation utilizes the new AutoAux generation procedure.
================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================

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

WARNING: your system is open-shell and RHF/RKS was chosen
  ===> : WILL SWITCH to UHF/UKS


WARNING: ROCIS module was invoked for a UHF/UKS reference function!
  ===> : Will create qro's and use them for the (X)CIS step!

WARNING: CIS/ROCIS methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = input.dat
|  1> ! TightSCF STO-3G RIJCOSX AutoAux
|  2> 
|  3> % rocis
|  4>     NRoots  5
|  5>     MaxCore 2500
|  6>     MaxDim  50
|  7>     DoRI    true
|  8>     SOC     true
|  9>     DoHigherMult true
| 10>     DoQuad      true
| 11>     OrbWin = 0, 0, 0, 2000
| 12> end
| 13> 
| 14> * xyz 1 2
| 15> 	C                  0.27867948   -1.36683162    0.00000000
| 16> 	C                  1.32303041   -0.44173575    0.00000000
| 17> 	C                  1.04434506    0.92484978    0.00000000
| 18> 	C                 -0.27867948    1.36683162    0.00000000
| 19> 	C                 -1.32303041    0.44173575    0.00000000
| 20> 	C                 -1.04434506   -0.92484978    0.00000000
| 21> 	H                  2.36595443   -0.79037726    0.00000000
| 22> 	H                  1.86746094    1.65407997    0.00000000
| 23> 	H                 -2.36595443    0.79037726    0.00000000
| 24> 	H                 -1.86746094   -1.65407997    0.00000000
| 25> 	C                 -0.58659169    2.87589931    0.00000000
| 26> 	C                  0.36350188    3.80076420    0.00000000
| 27> 	H                 -1.65647768    3.12394312    0.00000000
| 28> 	H                  0.14429560    4.87693235    0.00000000
| 29> 	H                  1.43338788    3.55272039    0.00000000
| 30> 	C                  0.58659169   -2.87589931    0.00000000
| 31> 	C                 -0.36350188   -3.80076420    0.00000000
| 32> 	H                  1.65647768   -3.12394312    0.00000000
| 33> 	H                 -0.14429560   -4.87693235    0.00000000
| 34> 	H                 -1.43338788   -3.55272039    0.00000000
| 35> *
| 36> 
| 37>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C      0.278679   -1.366832    0.000000
  C      1.323030   -0.441736    0.000000
  C      1.044345    0.924850    0.000000
  C     -0.278679    1.366832    0.000000
  C     -1.323030    0.441736    0.000000
  C     -1.044345   -0.924850    0.000000
  H      2.365954   -0.790377    0.000000
  H      1.867461    1.654080    0.000000
  H     -2.365954    0.790377    0.000000
  H     -1.867461   -1.654080    0.000000
  C     -0.586592    2.875899    0.000000
  C      0.363502    3.800764    0.000000
  H     -1.656478    3.123943    0.000000
  H      0.144296    4.876932    0.000000
  H      1.433388    3.552720    0.000000
  C      0.586592   -2.875899    0.000000
  C     -0.363502   -3.800764    0.000000
  H      1.656478   -3.123943    0.000000
  H     -0.144296   -4.876932    0.000000
  H     -1.433388   -3.552720    0.000000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011    0.526628   -2.582937    0.000000
   1 C     6.0000    0    12.011    2.500165   -0.834760    0.000000
   2 C     6.0000    0    12.011    1.973526    1.747713    0.000000
   3 C     6.0000    0    12.011   -0.526628    2.582937    0.000000
   4 C     6.0000    0    12.011   -2.500165    0.834760    0.000000
   5 C     6.0000    0    12.011   -1.973526   -1.747713    0.000000
   6 H     1.0000    0     1.008    4.471006   -1.493597    0.000000
   7 H     1.0000    0     1.008    3.528990    3.125758    0.000000
   8 H     1.0000    0     1.008   -4.471006    1.493597    0.000000
   9 H     1.0000    0     1.008   -3.528990   -3.125758    0.000000
  10 C     6.0000    0    12.011   -1.108498    5.434662    0.000000
  11 C     6.0000    0    12.011    0.686919    7.182403    0.000000
  12 H     1.0000    0     1.008   -3.130289    5.903397    0.000000
  13 H     1.0000    0     1.008    0.272679    9.216067    0.000000
  14 H     1.0000    0     1.008    2.708711    6.713669    0.000000
  15 C     6.0000    0    12.011    1.108498   -5.434662    0.000000
  16 C     6.0000    0    12.011   -0.686919   -7.182403    0.000000
  17 H     1.0000    0     1.008    3.130289   -5.903397    0.000000
  18 H     1.0000    0     1.008   -0.272679   -9.216067    0.000000
  19 H     1.0000    0     1.008   -2.708711   -6.713669    0.000000

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.395159931220     0.00000000     0.00000000
 C      2   1   0     1.394711990022   120.00864270     0.00000000
 C      3   2   1     1.394898519725   119.99907158     0.00000000
 C      4   3   2     1.395159931220   119.99228572     0.00000000
 C      5   4   3     1.394711990022   120.00864270     0.00000000
 H      2   1   3     1.099655134116   119.98078866   180.00000000
 H      3   2   1     1.099680145277   120.01279270   180.00000000
 H      5   4   3     1.099655134116   119.98078866   180.00000000
 H      6   5   4     1.099680145277   120.01279270   180.00000000
 C      4   3   2     1.540160777993   120.00529475   180.00000000
 C     11   4   3     1.325915855743   122.69669283     0.00000000
 H     11   4   3     1.098263066518   114.58532990   180.00000000
 H     12  11   4     1.098266488729   122.71593921   180.00000085
 H     12  11   4     1.098263076260   122.71797739     0.00000000
 C      1   2   3     1.540160777993   120.00241953   180.00000000
 C     16   1   2     1.325915855743   122.69669283   180.00000000
 H     16   1   2     1.098263066518   114.58532990     0.00000000
 H     17  16   1     1.098266488729   122.71593921   180.00000085
 H     17  16   1     1.098263076260   122.71797739     0.00000000

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.636470183027     0.00000000     0.00000000
 C      2   1   0     2.635623696837   120.00864270     0.00000000
 C      3   2   1     2.635976186893   119.99907158     0.00000000
 C      4   3   2     2.636470183027   119.99228572     0.00000000
 C      5   4   3     2.635623696837   120.00864270     0.00000000
 H      2   1   3     2.078047045240   119.98078866   180.00000000
 H      3   2   1     2.078094309484   120.01279270   180.00000000
 H      5   4   3     2.078047045240   119.98078866   180.00000000
 H      6   5   4     2.078094309484   120.01279270   180.00000000
 C      4   3   2     2.910482072614   120.00529475   180.00000000
 C     11   4   3     2.505617843978   122.69669283     0.00000000
 H     11   4   3     2.075416418720   114.58532990   180.00000000
 H     12  11   4     2.075422885762   122.71593921   180.00000085
 H     12  11   4     2.075416437129   122.71797739     0.00000000
 C      1   2   3     2.910482072614   120.00241953   180.00000000
 C     16   1   2     2.505617843978   122.69669283   180.00000000
 H     16   1   2     2.075416418720   114.58532990     0.00000000
 H     17  16   1     2.075422885762   122.71593921   180.00000085
 H     17  16   1     2.075416437129   122.71797739     0.00000000

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

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

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5C    basis set group =>   1
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10C    basis set group =>   1
Atom  11C    basis set group =>   1
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17H    basis set group =>   2
Atom  18H    basis set group =>   2
Atom  19H    basis set group =>   2
-------------------------------
AUXILIARY BASIS SET INFORMATION
-------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s10p5d contracted to 11s10p5d pattern {11111111111/1111111111/11111}
 Group   2 Type H   : 7s2p contracted to 7s2p pattern {1111111/11}

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

                         BASIS SET STATISTICS AND STARTUP INFO

Gaussian basis set:
 # of primitive gaussian shells          ...  120
 # of primitive gaussian functions       ...  180
 # of contracted shells                  ...   40
 # of contracted basis functions         ...   60
 Highest angular momentum                ...    1
 Maximum contraction depth               ...    3
Auxiliary gaussian basis set:
 # of primitive gaussian shells          ...  350
 # of primitive gaussian functions       ...  790
 # of contracted shells                  ...  350
 # of contracted aux-basis functions     ...  790
 Highest angular momentum                ...    2
 Maximum contraction depth               ...    1
Ratio of auxiliary to basis functions    ... 13.17
Integral package used                  ... LIBINT
 One Electron integrals                  ... done
 Ordering auxiliary basis shells         ... done
 Integral threshhold             Thresh  ...  2.500e-11
 Primitive cut-off               TCut    ...  2.500e-12
 Pre-screening matrix                    ... done
 Shell pair data                         ... 
 Ordering of the shell pairs             ... done (   0.000 sec) 762 of 820 pairs
 Determination of significant pairs      ... done (   0.000 sec)
 Creation of shell pair data             ... done (   0.001 sec)
 Storage of shell pair data              ... done (   0.000 sec)
 Shell pair data done in (   0.002 sec)
 Computing two index integrals           ... done
 Cholesky decomposition of the V-matrix  ... done


Timings:
 Total evaluation time                   ...   0.142 sec (  0.002 min)
 One electron matrix time                ...   0.011 sec (  0.000 min) =  7.6%
 Schwartz matrix evaluation time         ...   0.089 sec (  0.001 min) = 62.7%
 Two index repulsion integral time       ...   0.010 sec (  0.000 min) =  6.8%
 Cholesky decomposition of V             ...   0.019 sec (  0.000 min) = 13.7%
 Three index repulsion integral time     ...   0.000 sec (  0.000 min) =  0.0%

-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of auxiliary basis functions  .... 790
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... input
 Hartree-Fock type      HFTyp           .... UHF
 Total Charge           Charge          ....    1
 Multiplicity           Mult            ....    2
 Number of Electrons    NEL             ....   69
 Basis Dimension        Dim             ....   60
 Nuclear Repulsion      ENuc            ....    450.0061360697 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 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          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 1
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 1.714e-01
Time for diagonalization                   ...    0.002 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.000 sec
Total time needed                          ...    0.002 sec

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

General Integration Accuracy     IntAcc      ...  4.340
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-110
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  24500 (   0.0 sec)
# of grid points (after weights+screening)   ...  22558 (   0.1 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.0 sec
Reduced shell lists constructed in    0.3 sec

Total number of grid points                  ...    22558
Total number of batches                      ...      360
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1128
Average number of shells per batch           ...    27.37 (68.43%)
Average number of basis functions per batch  ...    44.72 (74.53%)
Average number of large shells per batch     ...    20.90 (76.36%)
Average number of large basis fcns per batch ...    35.04 (78.36%)
Maximum spatial batch extension              ...  26.06, 16.14, 44.34 au
Average spatial batch extension              ...   3.99,  3.23,  5.32 au

Time for grid setup =    0.403 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Setting up the integral package                    ... done
Initializing the effective Hamiltonian             ... done
Starting the Coulomb interaction                   ... done (   0.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.3 sec)
Transforming the Hamiltonian                       ... done (   0.0 sec)
Diagonalizing the Hamiltonian                      ... done (   0.0 sec)
Back transforming the eigenvectors                 ... done (   0.0 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   1.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

General Integration Accuracy     IntAcc      ...  3.340
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-50
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...   9000 (   0.0 sec)
# of grid points (after weights+screening)   ...   8378 (   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        ...    0.0 sec
Reduced shell lists constructed in    0.1 sec

Total number of grid points                  ...     8378
Total number of batches                      ...      140
Average number of points per batch           ...       59
Average number of grid points per atom       ...      419
Average number of shells per batch           ...    28.85 (72.13%)
Average number of basis functions per batch  ...    46.95 (78.25%)
Average number of large shells per batch     ...    22.63 (78.44%)
Average number of large basis fcns per batch ...    37.77 (80.44%)
Maximum spatial batch extension              ...  25.32, 14.99, 35.81 au
Average spatial batch extension              ...   5.17,  3.98,  7.32 au

Overlap Fitting                  UseSFitting ... on
Constructing numerical overlap ... done (      0.1 sec)
Inverting numerical overlap    ... done (      0.0 sec)
Obtaining analytic overlap     ... done (      0.0 sec)
Final contraction and storage  ... done (      0.0 sec)


General Integration Accuracy     IntAcc      ...  3.670
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-50
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  11420 (   0.0 sec)
# of grid points (after weights+screening)   ...  10594 (   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        ...    0.0 sec
Reduced shell lists constructed in    0.2 sec

Total number of grid points                  ...    10594
Total number of batches                      ...      176
Average number of points per batch           ...       60
Average number of grid points per atom       ...      530
Average number of shells per batch           ...    28.33 (70.83%)
Average number of basis functions per batch  ...    46.20 (77.00%)
Average number of large shells per batch     ...    21.86 (77.15%)
Average number of large basis fcns per batch ...    36.42 (78.84%)
Maximum spatial batch extension              ...  23.85, 16.84, 30.56 au
Average spatial batch extension              ...   4.90,  3.82,  6.62 au

Overlap Fitting                  UseSFitting ... on
Constructing numerical overlap ... done (      0.1 sec)
Inverting numerical overlap    ... done (      0.0 sec)
Obtaining analytic overlap     ... done (      0.0 sec)
Final contraction and storage  ... done (      0.0 sec)


General Integration Accuracy     IntAcc      ...  4.010
Radial Grid Type                 RadialGrid  ... Gauss-Chebyshev
Angular Grid (max. acc.)         AngularGrid ... Lebedev-110
Angular grid pruning method      GridPruning ... 3 (G Style)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ...    1.0000e-11
Integration weight cutoff        WCut        ...    1.0000e-14
Grids for H and He will be reduced by one unit

# of grid points (after initial pruning)     ...  21360 (   0.0 sec)
# of grid points (after weights+screening)   ...  19732 (   0.1 sec)
nearest neighbour list constructed           ...    0.0 sec
Grid point re-assignment to atoms done       ...    0.0 sec
Grid point division into batches done        ...    0.0 sec
Reduced shell lists constructed in    0.3 sec

Total number of grid points                  ...    19732
Total number of batches                      ...      320
Average number of points per batch           ...       61
Average number of grid points per atom       ...      987
Average number of shells per batch           ...    27.66 (69.16%)
Average number of basis functions per batch  ...    45.21 (75.36%)
Average number of large shells per batch     ...    21.23 (76.75%)
Average number of large basis fcns per batch ...    35.64 (78.83%)
Maximum spatial batch extension              ...  24.50, 16.48, 24.23 au
Average spatial batch extension              ...   4.00,  3.28,  5.35 au

Overlap Fitting                  UseSFitting ... on
Constructing numerical overlap ... done (      0.2 sec)
Inverting numerical overlap    ... done (      0.0 sec)
Obtaining analytic overlap     ... done (      0.0 sec)
Final contraction and storage  ... done (      0.0 sec)

Time for X-Grid setup             =    1.231 sec
--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0   -379.4812573310   0.000000000000 0.01523243  0.00122216  0.0785418 0.7000
  1   -379.5039509824  -0.022693651398 0.01313066  0.00105623  0.0578329 0.7000
                               ***Turning on DIIS***
  2   -379.5208065621  -0.016855579706 0.03304423  0.00262693  0.0403370 0.0000
  3   -379.5803843069  -0.059577744760 0.01999907  0.00076415  0.0085993 0.0000
  4   -379.5786133608   0.001770946088 0.02090640  0.00064350  0.0062591 0.0000
  5   -379.5860502737  -0.007436912843 0.03154822  0.00101351  0.0058677 0.0000
  6   -379.5967538258  -0.010703552122 0.03320370  0.00107256  0.0051512 0.0000
  7   -379.6087236418  -0.011969816053 0.03365216  0.00113582  0.0037219 0.0000
  8   -379.6101248603  -0.001401218518 0.03469437  0.00109498  0.0026001 0.0000
  9   -379.6121572493  -0.002032388981 0.03405943  0.00103663  0.0018110 0.0000
 10   -379.6145157558  -0.002358506460 0.03110969  0.00094227  0.0011429 0.0000
 11   -379.6028132462   0.011702509625 0.02344588  0.00068565  0.0007740 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 12   -379.5857563692   0.017056876960 0.00123429  0.00005197  0.0003202 0.0000
 13   -379.5857507167   0.000005652527 0.00130317  0.00004448  0.0003320 0.0000
 14   -379.5855330585   0.000217658214 0.00267912  0.00008713  0.0003064 0.0000
 15   -379.5855077367   0.000025321733 0.00473038  0.00014696  0.0003134 0.0000
 16   -379.5856632777  -0.000155540941 0.00300587  0.00009138  0.0003107 0.0000
 17   -379.5857072930  -0.000044015286 0.00240762  0.00007510  0.0003173 0.0000
 18   -379.5856972477   0.000010045251 0.00056089  0.00001760  0.0003180 0.0000
 19   -379.5856740501   0.000023197646 0.00008298  0.00000254  0.0003164 0.0000
 20   -379.5857085488  -0.000034498746 0.00283051  0.00008640  0.0003162 0.0000
 21   -379.5856595744   0.000048974453 0.00137171  0.00004180  0.0003214 0.0000
 22   -379.5855468396   0.000112734769 0.00450425  0.00013791  0.0003235 0.0000
 23   -379.5857375636  -0.000190723971 0.00029686  0.00000907  0.0003194 0.0000
 24   -379.5857453526  -0.000007789000 0.00076482  0.00002322  0.0003209 0.0000
 25   -379.5857564473  -0.000011094748 0.00135138  0.00004107  0.0003227 0.0000
 26   -379.5856649000   0.000091547293 0.00030842  0.00000943  0.0003257 0.0000
 27   -379.5856155503   0.000049349708 0.00149546  0.00004558  0.0003260 0.0000
 28   -379.5857860630  -0.000170512694 0.00115662  0.00003514  0.0003233 0.0000
 29   -379.5857510725   0.000034990509 0.00103248  0.00003139  0.0003272 0.0000
 30   -379.5856843624   0.000066710099 0.00003337  0.00000120  0.0003302 0.0000
 31   -379.5857052665  -0.000020904118 0.00024260  0.00000738  0.0003305 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 32   -379.5858386038  -0.000133337317 0.00143776  0.00004371  0.0003313 0.0000
 33   -379.5857995329   0.000039070918 0.00105401  0.00003205  0.0003358 0.0000
 34   -379.5856871533   0.000112379653 0.00010301  0.00000313  0.0003389 0.0000
 35   -379.5856707205   0.000016432720 0.00002823  0.00000086  0.0003391 0.0000
 36   -379.5856739427  -0.000003222190 0.00000014  0.00000000  0.0003391 0.0000
 37   -379.5858280887  -0.000154145959 0.00125833  0.00003827  0.0003391 0.0000
 38   -379.5857265404   0.000101548319 0.00040685  0.00001237  0.0003428 0.0000
 39   -379.5856886477   0.000037892635 0.00010051  0.00000306  0.0003439 0.0000
 40   -379.5857284515  -0.000039803784 0.00041345  0.00001258  0.0003441 0.0000
 41   -379.5857414414  -0.000012989883 0.00050888  0.00001548  0.0003452 0.0000
 42   -379.5857860803  -0.000044638929 0.00084483  0.00002570  0.0003465 0.0000
 43   -379.5856939813   0.000092099033 0.00011980  0.00000364  0.0003487 0.0000
 44   -379.5857443191  -0.000050337777 0.00049963  0.00001520  0.0003490 0.0000
 45   -379.5857492553  -0.000004936263 0.00052646  0.00001602  0.0003502 0.0000
 46   -379.5857561655  -0.000006910193 0.00056676  0.00001725  0.0003515 0.0000
 47   -379.5857552379   0.000000927596 0.00054675  0.00001664  0.0003529 0.0000
 48   -379.5857259707   0.000029267193 0.00031825  0.00000968  0.0003542 0.0000
 49   -379.5857683169  -0.000042346139 0.00062106  0.00001890  0.0003549 0.0000
 50   -379.5857574374   0.000010879426 0.00052641  0.00001602  0.0003563 0.0000
 51   -379.5857615992  -0.000004161776 0.00054349  0.00001654  0.0003575 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 52   -379.5859035756  -0.000141976330 0.00154510  0.00004704  0.0003586 0.0000
 53   -379.5858744566   0.000029118987 0.00128213  0.00003904  0.0003618 0.0000
 54   -379.5857665623   0.000107894251 0.00049256  0.00001500  0.0003643 0.0000
 55   -379.5856946120   0.000071950331 0.00001325  0.00000041  0.0003651 0.0000
 56   -379.5856963977  -0.000001785671 0.00000002  0.00000000  0.0003651 0.0000
 57   -379.5858748548  -0.000178457193 0.00122425  0.00003730  0.0003651 0.0000
 58   -379.5858282359   0.000046618935 0.00086301  0.00002629  0.0003674 0.0000
 59   -379.5857467166   0.000081519357 0.00028765  0.00000876  0.0003688 0.0000
 60   -379.5857644539  -0.000017737314 0.00040023  0.00001219  0.0003692 0.0000
 61   -379.5857961320  -0.000031678081 0.00060175  0.00001834  0.0003698 0.0000
 62   -379.5858481570  -0.000052025084 0.00092859  0.00002831  0.0003707 0.0000
 63   -379.5858076944   0.000040462595 0.00063125  0.00001924  0.0003721 0.0000
 64   -379.5857890600   0.000018634428 0.00049070  0.00001496  0.0003730 0.0000
 65   -379.5858126365  -0.000023576482 0.00063023  0.00001922  0.0003736 0.0000
 66   -379.5858327680  -0.000020131514 0.00074120  0.00002261  0.0003744 0.0000
 67   -379.5858436046  -0.000010836564 0.00078685  0.00002400  0.0003753 0.0000
 68   -379.5858306286   0.000012975980 0.00067849  0.00002070  0.0003762 0.0000
 69   -379.5858337102  -0.000003081635 0.00067672  0.00002065  0.0003769 0.0000
 70   -379.5858497865  -0.000016076254 0.00075651  0.00002309  0.0003775 0.0000
 71   -379.5858624180  -0.000012631559 0.00081067  0.00002475  0.0003782 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 72   -379.5859967226  -0.000134304560 0.00162025  0.00004948  0.0003789 0.0000
 73   -379.5859929391   0.000003783498 0.00153083  0.00004677  0.0003801 0.0000
 74   -379.5859574820   0.000035457144 0.00125440  0.00003834  0.0003808 0.0000
 75   -379.5859040838   0.000053398127 0.00088766  0.00002713  0.0003812 0.0000
 76   -379.5858563373   0.000047746562 0.00057410  0.00001755  0.0003813 0.0000
 77   -379.5859594901  -0.000103152860 0.00116267  0.00003557  0.0003813 0.0000
 78   -379.5860112363  -0.000051746172 0.00142162  0.00004350  0.0003816 0.0000
 79   -379.5860585118  -0.000047275524 0.00163855  0.00005017  0.0003814 0.0000
 80   -379.5861438698  -0.000085358002 0.00205758  0.00006304  0.0003809 0.0000
 81   -379.5863434043  -0.000199534423 0.00308249  0.00009455  0.0003799 0.0000
 82   -379.5869734212  -0.000630016984 0.00634420  0.00019505  0.0003778 0.0000
 83   -379.5904905624  -0.003517141203 0.02358463  0.00073209  0.0003717 0.0000
 84   -379.5908669238  -0.000376361375 0.01991793  0.00062652  0.0003524 0.0000
 85   -379.5868658711   0.004001052738 0.00366603  0.00011417  0.0001707 0.0000
 86   -379.5906134392  -0.003747568118 0.01435899  0.00046465  0.0001248 0.0000
 87   -379.5842701537   0.006343285509 0.00772731  0.00025269  0.0002232 0.0000
 88   -379.5867129929  -0.002442839227 0.00135936  0.00004394  0.0000451 0.0000
 89   -379.5862822321   0.000430760776 0.00031543  0.00001004  0.0000133 0.0000
 90   -379.5863196928  -0.000037460624 0.00015059  0.00000506  0.0000061 0.0000
 91   -379.5863372483  -0.000017555542 0.00009290  0.00000323  0.0000035 0.0000
               *** Restarting incremental Fock matrix formation ***
                                   *** Resetting DIIS ***
 92   -379.5863795973  -0.000042349001 0.00000855  0.00000032  0.0000020 0.0000
 93   -379.5863733372   0.000006260138 0.00001271  0.00000047  0.0000014 0.0000
                            ***DIIS convergence achieved***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  94 CYCLES          *
               *****************************************************

Old exchange energy                            =    -55.082284958 Eh
New exchange energy                            =    -55.082155501 Eh
Exchange energy change after final integration =      0.000129456 Eh
Total energy after final integration           =   -379.586238330 Eh
Final COS-X integration done in                =     3.887 sec

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

Total Energy       :         -379.58623833 Eh          -10329.06666 eV

Components:
Nuclear Repulsion  :          450.00613607 Eh           12245.28950 eV
Electronic Energy  :         -829.59237440 Eh          -22574.35617 eV
One Electron Energy:        -1393.56496583 Eh          -37920.83058 eV
Two Electron Energy:          563.97259143 Eh           15346.47441 eV

Virial components:
Potential Energy   :         -755.36004508 Eh          -20554.39179 eV
Kinetic Energy     :          375.77380675 Eh           10225.32513 eV
Virial Ratio       :            2.01014555


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

  Last Energy change         ...    5.5504e-06  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    0.0000e+00  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    0.0000e+00  Tolerance :   5.0000e-09
  Last DIIS Error            ...    9.9457e-07  Tolerance :   5.0000e-07

             **** THE GBW FILE WAS UPDATED (input.gbw) ****
             **** DENSITY FILE WAS UPDATED (input.scfp.tmp) ****
             **** ENERGY FILE WAS UPDATED (input.en.tmp) ****
----------------------
UHF SPIN CONTAMINATION
----------------------

Expectation value of <S**2>     :     1.356983
Ideal value S*(S+1) for S=0.5   :     0.750000
Deviation                       :     0.606983

----------------
ORBITAL ENERGIES
----------------
                 SPIN UP ORBITALS
  NO   OCC          E(Eh)            E(eV) 
   0   1.0000     -11.310719      -307.7803 
   1   1.0000     -11.310639      -307.7781 
   2   1.0000     -11.291069      -307.2456 
   3   1.0000     -11.290992      -307.2435 
   4   1.0000     -11.243760      -305.9583 
   5   1.0000     -11.243687      -305.9563 
   6   1.0000     -11.218141      -305.2611 
   7   1.0000     -11.218141      -305.2611 
   8   1.0000     -11.213788      -305.1427 
   9   1.0000     -11.213788      -305.1427 
  10   1.0000      -1.343567       -36.5603 
  11   1.0000      -1.245946       -33.9039 
  12   1.0000      -1.176444       -32.0127 
  13   1.0000      -1.172382       -31.9021 
  14   1.0000      -1.136031       -30.9130 
  15   1.0000      -1.012747       -27.5583 
  16   1.0000      -0.985994       -26.8303 
  17   1.0000      -0.908504       -24.7217 
  18   1.0000      -0.905748       -24.6467 
  19   1.0000      -0.826496       -22.4901 
  20   1.0000      -0.811779       -22.0896 
  21   1.0000      -0.787585       -21.4313 
  22   1.0000      -0.764043       -20.7907 
  23   1.0000      -0.736240       -20.0341 
  24   1.0000      -0.735078       -20.0025 
  25   1.0000      -0.711980       -19.3740 
  26   1.0000      -0.702360       -19.1122 
  27   1.0000      -0.682211       -18.5639 
  28   1.0000      -0.645254       -17.5583 
  29   1.0000      -0.629806       -17.1379 
  30   1.0000      -0.610141       -16.6028 
  31   1.0000      -0.603438       -16.4204 
  32   1.0000      -0.533891       -14.5279 
  33   1.0000      -0.512573       -13.9478 
  34   1.0000      -0.476269       -12.9599 
  35   0.0000      -0.044312        -1.2058 
  36   0.0000       0.066926         1.8211 
  37   0.0000       0.141358         3.8465 
  38   0.0000       0.207988         5.6596 
  39   0.0000       0.301606         8.2071 
  40   0.0000       0.353067         9.6074 
  41   0.0000       0.369609        10.0576 
  42   0.0000       0.399998        10.8845 
  43   0.0000       0.422427        11.4948 
  44   0.0000       0.456880        12.4323 
  45   0.0000       0.467615        12.7245 
  46   0.0000       0.493019        13.4157 
  47   0.0000       0.494534        13.4570 
  48   0.0000       0.531828        14.4718 
  49   0.0000       0.559466        15.2238 
  50   0.0000       0.587979        15.9997 
  51   0.0000       0.633401        17.2357 
  52   0.0000       0.655197        17.8288 
  53   0.0000       0.683303        18.5936 
  54   0.0000       0.725336        19.7374 
  55   0.0000       0.751396        20.4465 
  56   0.0000       0.794394        21.6166 
  57   0.0000       0.853267        23.2186 
  58   0.0000       0.906239        24.6600 
  59   0.0000       0.912114        24.8199 

                 SPIN DOWN ORBITALS
  NO   OCC          E(Eh)            E(eV) 
   0   1.0000     -11.299215      -307.4673 
   1   1.0000     -11.299163      -307.4659 
   2   1.0000     -11.284825      -307.0757 
   3   1.0000     -11.284770      -307.0742 
   4   1.0000     -11.251418      -306.1666 
   5   1.0000     -11.251349      -306.1648 
   6   1.0000     -11.233822      -305.6878 
   7   1.0000     -11.233822      -305.6878 
   8   1.0000     -11.195501      -304.6451 
   9   1.0000     -11.195501      -304.6451 
  10   1.0000      -1.321867       -35.9698 
  11   1.0000      -1.224335       -33.3159 
  12   1.0000      -1.179042       -32.0834 
  13   1.0000      -1.167729       -31.7755 
  14   1.0000      -1.098315       -29.8867 
  15   1.0000      -0.997565       -27.1451 
  16   1.0000      -0.971041       -26.4234 
  17   1.0000      -0.908179       -24.7128 
  18   1.0000      -0.897089       -24.4110 
  19   1.0000      -0.826585       -22.4925 
  20   1.0000      -0.806260       -21.9394 
  21   1.0000      -0.778544       -21.1853 
  22   1.0000      -0.759718       -20.6730 
  23   1.0000      -0.735480       -20.0134 
  24   1.0000      -0.733074       -19.9480 
  25   1.0000      -0.698468       -19.0063 
  26   1.0000      -0.678628       -18.4664 
  27   1.0000      -0.652943       -17.7675 
  28   1.0000      -0.641196       -17.4478 
  29   1.0000      -0.624384       -16.9904 
  30   1.0000      -0.608952       -16.5704 
  31   1.0000      -0.565282       -15.3821 
  32   1.0000      -0.507540       -13.8109 
  33   1.0000      -0.497234       -13.5304 
  34   0.0000      -0.155743        -4.2380 
  35   0.0000       0.070927         1.9300 
  36   0.0000       0.096012         2.6126 
  37   0.0000       0.177787         4.8378 
  38   0.0000       0.235261         6.4018 
  39   0.0000       0.336045         9.1443 
  40   0.0000       0.349598         9.5130 
  41   0.0000       0.370416        10.0795 
  42   0.0000       0.395713        10.7679 
  43   0.0000       0.430108        11.7038 
  44   0.0000       0.467952        12.7336 
  45   0.0000       0.476179        12.9575 
  46   0.0000       0.488246        13.2859 
  47   0.0000       0.499932        13.6038 
  48   0.0000       0.552927        15.0459 
  49   0.0000       0.574461        15.6319 
  50   0.0000       0.596872        16.2417 
  51   0.0000       0.638904        17.3855 
  52   0.0000       0.655342        17.8328 
  53   0.0000       0.688568        18.7369 
  54   0.0000       0.731702        19.9106 
  55   0.0000       0.753957        20.5162 
  56   0.0000       0.797249        21.6942 
  57   0.0000       0.856207        23.2986 
  58   0.0000       0.912726        24.8365 
  59   0.0000       0.916973        24.9521 

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

--------------------------------------------
MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
--------------------------------------------
   0 C :    0.093098    0.480136
   1 C :   -0.048415   -0.311194
   2 C :    0.015786    0.270880
   3 C :    0.093098    0.480135
   4 C :   -0.048415   -0.311193
   5 C :    0.015786    0.270879
   6 H :    0.117013    0.021770
   7 H :    0.128479   -0.019922
   8 H :    0.117013    0.021770
   9 H :    0.128479   -0.019922
  10 C :   -0.032798   -0.639404
  11 C :   -0.079492    0.766462
  12 H :    0.104702    0.045752
  13 H :    0.114129   -0.058127
  14 H :    0.087497   -0.056352
  15 C :   -0.032798   -0.639404
  16 C :   -0.079492    0.766462
  17 H :    0.104702    0.045752
  18 H :    0.114129   -0.058127
  19 H :    0.087497   -0.056352
Sum of atomic charges         :    1.0000000
Sum of atomic spin populations:    1.0000000

-----------------------------------------------------
MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
-----------------------------------------------------
CHARGE
  0 C s       :     3.156376  s :     3.156376
      pz      :     0.784514  p :     2.750526
      px      :     0.965562
      py      :     1.000450
  1 C s       :     3.127837  s :     3.127837
      pz      :     0.997606  p :     2.920577
      px      :     0.996899
      py      :     0.926072
  2 C s       :     3.156224  s :     3.156224
      pz      :     0.831495  p :     2.827990
      px      :     0.987894
      py      :     1.008600
  3 C s       :     3.156375  s :     3.156375
      pz      :     0.784514  p :     2.750526
      px      :     0.965563
      py      :     1.000450
  4 C s       :     3.127837  s :     3.127837
      pz      :     0.997606  p :     2.920577
      px      :     0.996899
      py      :     0.926072
  5 C s       :     3.156224  s :     3.156224
      pz      :     0.831495  p :     2.827990
      px      :     0.987894
      py      :     1.008600
  6 H s       :     0.882987  s :     0.882987
  7 H s       :     0.871521  s :     0.871521
  8 H s       :     0.882987  s :     0.882987
  9 H s       :     0.871521  s :     0.871521
 10 C s       :     3.144296  s :     3.144296
      pz      :     0.988398  p :     2.888502
      px      :     1.013356
      py      :     0.886747
 11 C s       :     3.165509  s :     3.165509
      pz      :     0.897986  p :     2.913983
      px      :     0.996429
      py      :     1.019568
 12 H s       :     0.895298  s :     0.895298
 13 H s       :     0.885871  s :     0.885871
 14 H s       :     0.912503  s :     0.912503
 15 C s       :     3.144296  s :     3.144296
      pz      :     0.988398  p :     2.888502
      px      :     1.013356
      py      :     0.886747
 16 C s       :     3.165509  s :     3.165509
      pz      :     0.897986  p :     2.913983
      px      :     0.996429
      py      :     1.019568
 17 H s       :     0.895298  s :     0.895298
 18 H s       :     0.885871  s :     0.885871
 19 H s       :     0.912503  s :     0.912503

SPIN
  0 C s       :     0.056042  s :     0.056042
      pz      :     0.356165  p :     0.424094
      px      :     0.015435
      py      :     0.052494
  1 C s       :    -0.041672  s :    -0.041672
      pz      :    -0.214914  p :    -0.269522
      px      :    -0.024912
      py      :    -0.029696
  2 C s       :     0.025213  s :     0.025213
      pz      :     0.228638  p :     0.245667
      px      :    -0.003179
      py      :     0.020208
  3 C s       :     0.056042  s :     0.056042
      pz      :     0.356165  p :     0.424093
      px      :     0.015435
      py      :     0.052494
  4 C s       :    -0.041672  s :    -0.041672
      pz      :    -0.214913  p :    -0.269521
      px      :    -0.024912
      py      :    -0.029696
  5 C s       :     0.025213  s :     0.025213
      pz      :     0.228637  p :     0.245666
      px      :    -0.003179
      py      :     0.020208
  6 H s       :     0.021770  s :     0.021770
  7 H s       :    -0.019922  s :    -0.019922
  8 H s       :     0.021770  s :     0.021770
  9 H s       :    -0.019922  s :    -0.019922
 10 C s       :    -0.083771  s :    -0.083771
      pz      :    -0.448274  p :    -0.555633
      px      :    -0.046103
      py      :    -0.061257
 11 C s       :     0.090262  s :     0.090262
      pz      :     0.578386  p :     0.676200
      px      :     0.048474
      py      :     0.049340
 12 H s       :     0.045752  s :     0.045752
 13 H s       :    -0.058127  s :    -0.058127
 14 H s       :    -0.056352  s :    -0.056352
 15 C s       :    -0.083771  s :    -0.083771
      pz      :    -0.448274  p :    -0.555633
      px      :    -0.046103
      py      :    -0.061257
 16 C s       :     0.090262  s :     0.090262
      pz      :     0.578386  p :     0.676200
      px      :     0.048474
      py      :     0.049340
 17 H s       :     0.045752  s :     0.045752
 18 H s       :    -0.058127  s :    -0.058127
 19 H s       :    -0.056352  s :    -0.056352


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

-------------------------------------------
LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
-------------------------------------------
   0 C :    0.125512    0.434218
   1 C :   -0.025696   -0.268926
   2 C :    0.065780    0.253665
   3 C :    0.125512    0.434218
   4 C :   -0.025696   -0.268925
   5 C :    0.065780    0.253664
   6 H :    0.073298    0.015957
   7 H :    0.082759   -0.014403
   8 H :    0.073298    0.015957
   9 H :    0.082759   -0.014403
  10 C :    0.000115   -0.562144
  11 C :   -0.011196    0.691963
  12 H :    0.063232    0.033595
  13 H :    0.072925   -0.042721
  14 H :    0.053271   -0.041205
  15 C :    0.000116   -0.562144
  16 C :   -0.011196    0.691963
  17 H :    0.063232    0.033595
  18 H :    0.072925   -0.042721
  19 H :    0.053271   -0.041205

----------------------------------------------------
LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
----------------------------------------------------
CHARGE
  0 C s       :     3.043980  s :     3.043980
      pz      :     0.784191  p :     2.830508
      px      :     1.014943
      py      :     1.031375
  1 C s       :     3.012919  s :     3.012919
      pz      :     0.997696  p :     3.012777
      px      :     1.028045
      py      :     0.987036
  2 C s       :     3.031078  s :     3.031078
      pz      :     0.832430  p :     2.903142
      px      :     1.027280
      py      :     1.043433
  3 C s       :     3.043979  s :     3.043979
      pz      :     0.784191  p :     2.830508
      px      :     1.014943
      py      :     1.031375
  4 C s       :     3.012919  s :     3.012919
      pz      :     0.997696  p :     3.012777
      px      :     1.028045
      py      :     0.987036
  5 C s       :     3.031078  s :     3.031078
      pz      :     0.832429  p :     2.903142
      px      :     1.027280
      py      :     1.043433
  6 H s       :     0.926702  s :     0.926702
  7 H s       :     0.917241  s :     0.917241
  8 H s       :     0.926702  s :     0.926702
  9 H s       :     0.917241  s :     0.917241
 10 C s       :     3.028044  s :     3.028044
      pz      :     0.986798  p :     2.971841
      px      :     1.041900
      py      :     0.943143
 11 C s       :     3.029441  s :     3.029441
      pz      :     0.898886  p :     2.981755
      px      :     1.032813
      py      :     1.050056
 12 H s       :     0.936768  s :     0.936768
 13 H s       :     0.927075  s :     0.927075
 14 H s       :     0.946729  s :     0.946729
 15 C s       :     3.028044  s :     3.028044
      pz      :     0.986798  p :     2.971841
      px      :     1.041900
      py      :     0.943143
 16 C s       :     3.029442  s :     3.029442
      pz      :     0.898886  p :     2.981755
      px      :     1.032813
      py      :     1.050056
 17 H s       :     0.936768  s :     0.936768
 18 H s       :     0.927075  s :     0.927075
 19 H s       :     0.946729  s :     0.946729

SPIN
  0 C s       :     0.035943  s :     0.035943
      pz      :     0.345331  p :     0.398275
      px      :     0.011572
      py      :     0.041372
  1 C s       :    -0.024969  s :    -0.024969
      pz      :    -0.204131  p :    -0.243956
      px      :    -0.018351
      py      :    -0.021475
  2 C s       :     0.015852  s :     0.015852
      pz      :     0.224611  p :     0.237813
      px      :    -0.001716
      py      :     0.014918
  3 C s       :     0.035943  s :     0.035943
      pz      :     0.345331  p :     0.398275
      px      :     0.011572
      py      :     0.041372
  4 C s       :    -0.024969  s :    -0.024969
      pz      :    -0.204130  p :    -0.243955
      px      :    -0.018351
      py      :    -0.021475
  5 C s       :     0.015852  s :     0.015852
      pz      :     0.224611  p :     0.237812
      px      :    -0.001716
      py      :     0.014918
  6 H s       :     0.015957  s :     0.015957
  7 H s       :    -0.014403  s :    -0.014403
  8 H s       :     0.015957  s :     0.015957
  9 H s       :    -0.014403  s :    -0.014403
 10 C s       :    -0.051692  s :    -0.051692
      pz      :    -0.430008  p :    -0.510452
      px      :    -0.033614
      py      :    -0.046830
 11 C s       :     0.055095  s :     0.055095
      pz      :     0.564196  p :     0.636867
      px      :     0.035956
      py      :     0.036716
 12 H s       :     0.033595  s :     0.033595
 13 H s       :    -0.042721  s :    -0.042721
 14 H s       :    -0.041205  s :    -0.041205
 15 C s       :    -0.051692  s :    -0.051692
      pz      :    -0.430008  p :    -0.510452
      px      :    -0.033614
      py      :    -0.046830
 16 C s       :     0.055095  s :     0.055095
      pz      :     0.564196  p :     0.636867
      px      :     0.035956
      py      :     0.036715
 17 H s       :     0.033595  s :     0.033595
 18 H s       :    -0.042721  s :    -0.042721
 19 H s       :    -0.041205  s :    -0.041205


                      *****************************
                      * 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      5.9069     6.0000     0.0931     3.9263     3.7921     0.1341
  1 C      6.0484     6.0000    -0.0484     3.9661     3.9164     0.0496
  2 C      5.9842     6.0000     0.0158     3.9372     3.8832     0.0540
  3 C      5.9069     6.0000     0.0931     3.9263     3.7921     0.1341
  4 C      6.0484     6.0000    -0.0484     3.9661     3.9164     0.0496
  5 C      5.9842     6.0000     0.0158     3.9372     3.8832     0.0540
  6 H      0.8830     1.0000     0.1170     0.9863     0.9858     0.0005
  7 H      0.8715     1.0000     0.1285     0.9835     0.9831     0.0004
  8 H      0.8830     1.0000     0.1170     0.9863     0.9858     0.0005
  9 H      0.8715     1.0000     0.1285     0.9835     0.9831     0.0004
 10 C      6.0328     6.0000    -0.0328     3.9578     3.7436     0.2142
 11 C      6.0795     6.0000    -0.0795     3.9519     3.6043     0.3476
 12 H      0.8953     1.0000     0.1047     0.9890     0.9869     0.0021
 13 H      0.8859     1.0000     0.1141     0.9870     0.9836     0.0034
 14 H      0.9125     1.0000     0.0875     0.9923     0.9892     0.0032
 15 C      6.0328     6.0000    -0.0328     3.9578     3.7436     0.2142
 16 C      6.0795     6.0000    -0.0795     3.9519     3.6043     0.3476
 17 H      0.8953     1.0000     0.1047     0.9890     0.9869     0.0021
 18 H      0.8859     1.0000     0.1141     0.9870     0.9836     0.0034
 19 H      0.9125     1.0000     0.0875     0.9923     0.9892     0.0032

  Mayer bond orders larger than 0.1
B(  0-C ,  1-C ) :   1.2869 B(  0-C ,  5-C ) :   1.2158 B(  0-C , 15-C ) :   1.1033 
B(  1-C ,  2-C ) :   1.5365 B(  1-C ,  6-H ) :   0.9604 B(  2-C ,  3-C ) :   1.2158 
B(  2-C ,  7-H ) :   0.9540 B(  3-C ,  4-C ) :   1.2869 B(  3-C , 10-C ) :   1.1033 
B(  4-C ,  5-C ) :   1.5365 B(  4-C ,  8-H ) :   0.9604 B(  5-C ,  9-H ) :   0.9540 
B( 10-C , 11-C ) :   1.6028 B( 10-C , 12-H ) :   0.9589 B( 11-C , 13-H ) :   0.9632 
B( 11-C , 14-H ) :   0.9643 B( 15-C , 16-C ) :   1.6028 B( 15-C , 17-H ) :   0.9589 
B( 16-C , 18-H ) :   0.9632 B( 16-C , 19-H ) :   0.9643 


                ***UHF Natural Orbitals were saved in input.unso***


                ***UHF Natural Orbitals were saved in input.uno***

QR-MO GENERATION
 Dim     =   60
 Mult    =    2
 NEl     =   69
 N(DOMO) =   34
 N(SOMO) =    1
 N(VMO)  =   25


                ***Quasi-Restricted Orbitals were saved in input.qro***

Orbital Energies of Quasi-Restricted MO's
   0( 2) :   -11.299214 a.u.  -307.467 eV
   1( 2) :   -11.299162 a.u.  -307.466 eV
   2( 2) :   -11.284825 a.u.  -307.076 eV
   3( 2) :   -11.284770 a.u.  -307.074 eV
   4( 2) :   -11.251418 a.u.  -306.167 eV
   5( 2) :   -11.251349 a.u.  -306.165 eV
   6( 2) :   -11.233819 a.u.  -305.688 eV
   7( 2) :   -11.233819 a.u.  -305.688 eV
   8( 2) :   -11.195495 a.u.  -304.645 eV
   9( 2) :   -11.195495 a.u.  -304.645 eV
  10( 2) :    -1.321442 a.u.   -35.958 eV
  11( 2) :    -1.223364 a.u.   -33.289 eV
  12( 2) :    -1.178787 a.u.   -32.076 eV
  13( 2) :    -1.166503 a.u.   -31.742 eV
  14( 2) :    -1.097529 a.u.   -29.865 eV
  15( 2) :    -0.997301 a.u.   -27.138 eV
  16( 2) :    -0.970508 a.u.   -26.409 eV
  17( 2) :    -0.907466 a.u.   -24.693 eV
  18( 2) :    -0.896671 a.u.   -24.400 eV
  19( 2) :    -0.826269 a.u.   -22.484 eV
  20( 2) :    -0.806015 a.u.   -21.933 eV
  21( 2) :    -0.778400 a.u.   -21.181 eV
  22( 2) :    -0.759476 a.u.   -20.666 eV
  23( 2) :    -0.735289 a.u.   -20.008 eV
  24( 2) :    -0.732733 a.u.   -19.939 eV
  25( 2) :    -0.698067 a.u.   -18.995 eV
  26( 2) :    -0.678352 a.u.   -18.459 eV
  27( 2) :    -0.640999 a.u.   -17.442 eV
  28( 2) :    -0.639741 a.u.   -17.408 eV
  29( 2) :    -0.623883 a.u.   -16.977 eV
  30( 2) :    -0.608479 a.u.   -16.558 eV
  31( 2) :    -0.540200 a.u.   -14.700 eV
  32( 2) :    -0.489897 a.u.   -13.331 eV
  33( 2) :    -0.445814 a.u.   -12.131 eV
  34( 1) :    -0.321654 a.u.    -8.753 eV alpha=  -14.030 beta=   -3.475
  35( 0) :    -0.063731 a.u.    -1.734 eV
  36( 0) :     0.052870 a.u.     1.439 eV
  37( 0) :     0.106639 a.u.     2.902 eV
  38( 0) :     0.178639 a.u.     4.861 eV
  39( 0) :     0.292487 a.u.     7.959 eV
  40( 0) :     0.352411 a.u.     9.590 eV
  41( 0) :     0.369089 a.u.    10.043 eV
  42( 0) :     0.399407 a.u.    10.868 eV
  43( 0) :     0.421958 a.u.    11.482 eV
  44( 0) :     0.456537 a.u.    12.423 eV
  45( 0) :     0.467126 a.u.    12.711 eV
  46( 0) :     0.492551 a.u.    13.403 eV
  47( 0) :     0.493906 a.u.    13.440 eV
  48( 0) :     0.530932 a.u.    14.447 eV
  49( 0) :     0.558910 a.u.    15.209 eV
  50( 0) :     0.587540 a.u.    15.988 eV
  51( 0) :     0.633213 a.u.    17.231 eV
  52( 0) :     0.655031 a.u.    17.824 eV
  53( 0) :     0.682976 a.u.    18.585 eV
  54( 0) :     0.724965 a.u.    19.727 eV
  55( 0) :     0.751065 a.u.    20.438 eV
  56( 0) :     0.793917 a.u.    21.604 eV
  57( 0) :     0.852670 a.u.    23.202 eV
  58( 0) :     0.906061 a.u.    24.655 eV
  59( 0) :     0.911830 a.u.    24.812 eV
-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 3 min 13 sec 

Total time                  ....     193.648 sec
Sum of individual times     ....     193.615 sec  (100.0%)

Fock matrix formation       ....     191.223 sec  ( 98.7%)
  Split-RI-J                ....      25.572 sec  ( 13.4% of F)
  Chain of spheres X        ....     165.587 sec  ( 86.6% of F)
  COS-X 1 center corr.      ....       0.000 sec  (  0.0% of F)
Diagonalization             ....       0.131 sec  (  0.1%)
Density matrix formation    ....       0.008 sec  (  0.0%)
Population analysis         ....       0.006 sec  (  0.0%)
Initial guess               ....       0.584 sec  (  0.3%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       0.029 sec  (  0.0%)
--------------------------------------------------------------------------------
                          ORCA ROCIS CALCULATION
--------------------------------------------------------------------------------


Making the Fock densities.....Done!

Entering the Fock Matrix building section....
---------------------------------------------
OPEN-SHELL RESTRICTED HIGH-SPIN FOCK OPERATOR
---------------------------------------------

Warning (ORCA_ROCIS): The one-electron matrix doesn't exist - is recalculated
Entering RIJCOSX section for the Fock matrix
Retrieving the Coulomb fitting basis              ... done
Trying to retrieve the full J-matrix              ... done
Updating the Fock matrix                          ... done
Making the frozen core Coulomb matrix             ... done
Retrieving the full K-matrix                      ... done
Calculating the frozen core K-matrix              ... done
Updating the Fock matrix                          ... done

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 60
Dimension of the aux-basis             ... 790
Transformation of internal MOs         ...   33-  34
Transformation of internal/external MOs...   33-  34 to   35-  59
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    0.178 sec)
  Aux angular momentum 1               ... done (    0.141 sec)
  Aux angular momentum 2               ... done (    0.067 sec)
Closing buffer VIJ ( 0.00 GB; CompressionRatio= 0.67)
Closing buffer VIA ( 0.00 GB; CompressionRatio= 0.97)
  Phase 1 completed in     0.457 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 2500 MB 
Max. # MO pairs treated in a batch     ... 2    
# of internal orbitals                 ... 2
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.00 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.006 sec

IA-Transformation
Memory available                       ... 2500 MB 
Max. # MO pairs treated in a batch     ... 2    
# of internal orbitals                 ... 2
# batches for internal orbitals        ... 1
Closing buffer IAV ( 0.00 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     0.009 sec

  Phase 2 completed in     0.015 sec
RI-Integral transformation completed in     0.472 sec

-----------------------
RI-FORMATION OF (ia|jb)
-----------------------

Max core memory to be used            ... 2500 MB
Memory needed per MO                  ...   0.2 MB
# of MOs treated in a batch           ... 2
# of batches needed                   ... 1
Data format used                      ... DOUBLE
 done (    0.000 sec)
Closing buffer KIJ ( 0.00 GB; CompressionRatio= 1.00)
(ia|jb) transformation completed in     0.001 sec

-----------------------
RI-FORMATION OF (ik|ja)
-----------------------

Max core memory to be used            ... 2500 MB
Memory needed per MO                  ...   0.0 MB
# of MOs treated in a batch           ... 2
# of batches needed                   ... 1
Data format used                      ... DOUBLE
 done (    0.000 sec)
Closing buffer KIJ ( 0.00 GB; CompressionRatio= 0.97)
(ik|ja) transformation completed in     0.000 sec

-----------------------
RI-FORMATION OF (ij|ka)
-----------------------

Max core memory to be used            ... 2500 MB
Memory needed per MO pair             ...   0.0 MB
# of MO pairs included in trafo       ... 3
# of MO pairs treated in a batch      ... 3
# of batches needed                   ... 1
Data format used                      ... DOUBLE
 done (    0.000 sec)
Closing buffer JIJ ( 0.00 GB; CompressionRatio= 0.97)
(ij|ka) transformation completed in     0.000 sec

------------------------------
INTEGRAL RI-(ij|ab)
------------------------------

Orbital Window                         ...   33..  34 -   35..  59
Memory available                       ...   2500 MB

Reading internal integrals             ... done (    0.000 sec)
Generating and transforming integrals  ...
  Aux angular momentum 0               ... done (    0.181 sec)
  Aux angular momentum 1               ... done (    0.149 sec)
  Aux angular momentum 2               ... done (    0.071 sec)
  (v|ab)                               ... done (    0.402 sec)
Orthogonalizing and resorting integrals...
  (a|vb)                               ... done (    0.122 sec)
Generating ij|ab                       ...
  (ij|ab)                              ... done (    0.001 sec)

(ij|ab) transformation completed in     0.595 sec
Closing buffer IJAB[0] ( 0.00 GB; CompressionRatio= 1.00)

-----------------------
RI-FORMATION OF (ik|jl)
-----------------------

Max core memory to be used            ... 2500 MB
Memory needed per MO                  ...   0.0 MB
# of MOs treated in a batch           ... 2
# of batches needed                   ... 1
Data format used                      ... DOUBLE
 done (    0.000 sec)
Closing buffer KIJ ( 0.00 GB; CompressionRatio= 0.73)
(ik|jl) transformation completed in     0.000 sec

-----------------------
RI-FORMATION OF (ij|kl)
-----------------------

Max core memory to be used            ... 2500 MB
Memory needed per MO pair             ...   0.0 MB
# of MO pairs included in trafo       ... 3
# of MO pairs treated in a batch      ... 3
# of batches needed                   ... 1
Data format used                      ... DOUBLE
 done (    0.000 sec)
Closing buffer JIJ ( 0.00 GB; CompressionRatio= 0.67)
(ij|kl) transformation completed in     0.000 sec

Integral Transformation Done!
Done!
The corrected E0:     -379.73233322

....Fock Matrices have successfully been built!


-----------------------
CALCULATION PREPARATION
-----------------------

Setting data                          ...Done!
Reading Input file                    ...Done!
Passing the integral buffers          ...Done!
Passing the Fock matrices             ...Done!

NGuessMat is larger than DIM(CI)......Resetting NGuessMat to 52


Entering Solve()
   ... Initialized Buffers
------------------------
DAVIDSON-DIAGONALIZATION
------------------------

Dimension of the eigenvalue problem            ...     52
Number of roots to be determined               ...      5
Maximum size of the expansion space            ...     52
Convergence tolerance for the residual         ...    1.000e-06
Convergence tolerance for the energies         ...    1.000e-06
Orthogonality tolerance                        ...    1.000e-16
Level Shift                                    ...    0.000e+00
Constructing the preconditioner                ... o.k.
Building the initial guess                     ... o.k.
Calculating Preconditioner                     ... o.k.
Evaluating a part of the CI matrix             ... o.k.
Diagonalizing the Guess matrix                 ... o.k.
Number of trial vectors determined             ...     52


                       ****Iteration    0****

Building the sigma vectors                     ... o.k.
Building the Hamiltonian                       ... o.k.
Diagonalizing the Hamiltonian                  ... o.k.
   Size of expansion space: 15
   lowest eigenvalues of A:
    E[ 0] =  -379.7323394487 (change= -379.7323394487)
    E[ 1] =  -369.1754438948 (change= -369.1754438948) 287.261 eV
    E[ 2] =  -368.9084415899 (change= -368.9084415899) 294.526 eV
    E[ 3] =  -368.7704647824 (change= -368.7704647824) 298.280 eV
    E[ 4] =  -368.6696849300 (change= -368.6696849300) 301.023 eV
   Maximum residual norm  :     0.000000000000

      *** CONVERGENCE OF RESIDUAL NORM REACHED ***

Storing the converged CI vectors               ... input.Davidson.ci.tmp

                 *** DAVIDSON DONE ***



Eigenvectors of ROCIS calculation:
the threshold for printing is: 0.010000

  i->a            single excitation from orbital i to a
  i->t->a         single excitation from orbital i to a with a spin flip in orbital t
  i->t ; w->a     double excitation from orbital i to t and orbital w to a

STATE   0   Exc. Energy:   0.000mEh   0.000eV           0.0cm**-1
        0                  :   1.0000  (-1.000000)

STATE   1   Exc. Energy: 10556.896mEh  287.268eV     2316970.8cm**-1
       0->34                :   0.9622   (-0.980941)
       0->34  ->39          :   0.0257   (-0.160325)

STATE   2   Exc. Energy: 10823.898mEh  294.533eV     2375571.0cm**-1
       0->35                :   0.6464   (0.803990)
       0->38                :   0.0811   (0.284773)
       0->34  ->35          :   0.2377   (0.487582)
       0->34  ->38          :   0.0322   (0.179342)

STATE   3   Exc. Energy: 10961.875mEh  298.288eV     2405853.4cm**-1
       0->35                :   0.2430   (-0.492980)
       0->38                :   0.0273   (-0.165271)
       0->34  ->35          :   0.6435   (0.802206)
       0->34  ->38          :   0.0835   (0.288952)

STATE   4   Exc. Energy: 11062.655mEh  301.030eV     2427972.0cm**-1
       0->36                :   0.7760   (-0.880933)
       0->34  ->36          :   0.2032   (-0.450767)


---------------------
HIGHER MULTIPLICITY CI
---------------------

Setting data                          ...Done!
Reading Input file                    ...Done!
Passing the integral buffers          ...Done!
Passing the Fock matrices             ...Done!

NGuessMat is larger than DIM(CI)......Resetting NGuessMat to 25
Entering Solve()
   ... Initialized Buffers
------------------------
DAVIDSON-DIAGONALIZATION
------------------------

Dimension of the eigenvalue problem            ...     25
Number of roots to be determined               ...      5
Maximum size of the expansion space            ...     25
Convergence tolerance for the residual         ...    1.000e-06
Convergence tolerance for the energies         ...    1.000e-06
Orthogonality tolerance                        ...    1.000e-16
Level Shift                                    ...    0.000e+00
Constructing the preconditioner                ... o.k.
Building the initial guess                     ... o.k.
Calculating Preconditioner                     ... o.k.
Evaluating a part of the CI matrix             ... o.k.
Diagonalizing the Guess matrix                 ... o.k.
Number of trial vectors determined             ...     10


                       ****Iteration    0****

Building the sigma vectors                     ... o.k.
Building the Hamiltonian                       ... o.k.
Diagonalizing the Hamiltonian                  ... o.k.
   Size of expansion space: 10
   lowest eigenvalues of A:
    E[ 0] =  -368.9273119715 (change= -368.9273119715)
    E[ 1] =  -368.6763013023 (change= -368.6763013023)  6.830 eV
    E[ 2] =  -368.5611195635 (change= -368.5611195635)  9.964 eV
    E[ 3] =  -368.5052870120 (change= -368.5052870120) 11.484 eV
    E[ 4] =  -368.5035919310 (change= -368.5035919310) 11.530 eV
   Maximum residual norm  :     0.000000000000

      *** CONVERGENCE OF RESIDUAL NORM REACHED ***

Storing the converged CI vectors               ... input.Davidson.hm.ci.tmp

                 *** DAVIDSON DONE ***



Eigenvectors of ROCIS calculation with S'=S+1:
the threshold for printing is: 0.010000

  i->a            single excitation from orbital i to a

STATE   0   Exc. Energy: 10805.027mEh  294.020eV     2371429.4cm**-1
       0->35           :   0.8771   (-0.936510)
       0->38           :   0.1199   (-0.346266)

STATE   1   Exc. Energy: 11056.038mEh  300.850eV     2426519.9cm**-1
       0->36           :   0.9778   (0.988856)
       0->38           :   0.0123   (0.110936)

STATE   2   Exc. Energy: 11171.220mEh  303.984eV     2451799.4cm**-1
       0->37           :   0.7260   (-0.852060)
       0->39           :   0.2740   (-0.523443)

STATE   3   Exc. Energy: 11227.052mEh  305.504eV     2464053.2cm**-1
       0->37           :   0.2602   (0.510131)
       0->38           :   0.0429   (-0.207167)
       0->39           :   0.6901   (-0.830716)

STATE   4   Exc. Energy: 11228.748mEh  305.550eV     2464425.2cm**-1
       0->35           :   0.1073   (-0.327578)
       0->36           :   0.0181   (-0.134700)
       0->37           :   0.0138   (0.117305)
       0->38           :   0.8249   (0.908225)
       0->39           :   0.0359   (-0.189513)

Calculating transition densities   ...Done

-------------------
Excitation energies
-------------------


--------------------------------------------------------------------------------
    ROOT    Mult      Excitation energy[Eh]           [cm-1]          [eV]
--------------------------------------------------------------------------------
     0       2            0.00000000                      0.00          0.000
     1       2            10.55689555                2316970.76        287.268
     2       4            10.80502748                2371429.42        294.020
     3       2            10.82389786                2375570.99        294.533
     4       2            10.96187467                2405853.40        298.288
     5       4            11.05603815                2426519.89        300.850
     6       2            11.06265452                2427972.02        301.030
     7       4            11.17121989                2451799.36        303.984
     8       4            11.22705244                2464053.19        305.504
     9       4            11.22874752                2464425.22        305.550

------------------------
ROCIS-EXCITATION SPECTRA
------------------------

NOTE: At this point no SOC is included!!!
Hence only transitions to states with the same spin multiplicity
as the ground state are observed!!!

Center of mass = ( -0.0000, -0.0000,  0.0000)
Calculating the Dipole integrals                  ... done
Transforming integrals                            ... done
Calculating the Linear Momentum integrals         ... done
Transforming integrals                            ... done
Calculating the Quadrupole integrals              ... done
Transforming integrals                            ... done
Calculating the Angular Momentum integrals        ... done
Transforming integrals                            ... done
Calculating the Octupole and 
the Magnetic Quadrupole  integrals                ... done
Transforming electric octupole integrals          ... done
Transforming magnetic quadrupole moment integrals ... done

-----------------------------------------------------------------------------
         ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-----------------------------------------------------------------------------
State   Energy  Wavelength   fosc         T2         TX        TY        TZ  
        (cm-1)    (nm)                  (au**2)     (au)      (au)      (au) 
-----------------------------------------------------------------------------
   1 2316970.8      4.3   0.030641599   0.00435   0.00000   0.00000  -0.06598
   3 2375571.0      4.2   0.000000625   0.00000   0.00000   0.00000  -0.00029
   4 2405853.4      4.2   0.000000000   0.00000  -0.00000  -0.00000   0.00000
   6 2427972.0      4.1   0.000000022   0.00000  -0.00000   0.00000   0.00005

-----------------------------------------------------------------------------
         ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS
-----------------------------------------------------------------------------
State   Energy  Wavelength   fosc         P2         PX        PY        PZ  
        (cm-1)    (nm)                  (au**2)     (au)      (au)      (au) 
-----------------------------------------------------------------------------
   1 2316970.8      4.3   0.019727447   0.31239   0.00000   0.00000   0.55892
   3 2375571.0      4.2   0.000000419   0.00001  -0.00000   0.00000   0.00261
   4 2405853.4      4.2   0.000000000   0.00000   0.00000  -0.00000  -0.00008
   6 2427972.0      4.1   0.000000015   0.00000   0.00000   0.00000  -0.00049

------------------------------------------------------------------------------------------------------
                COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM
------------------------------------------------------------------------------------------------------
State   Energy Wavelength    D2        m2        Q2         D2+m2+Q2       D2/TOT    m2/TOT    Q2/TOT   
        (cm-1)   (nm)                (*1e6)    (*1e6)                                                   
------------------------------------------------------------------------------------------------------
   1 2316970.8      4.3   0.03064   0.00253   0.00226   0.03064160394807   1.00000   0.00000   0.00000
   3 2375571.0      4.2   0.00000 446.86131 412.79298   0.00086027902985   0.00073   0.51944   0.47984
   4 2405853.4      4.2   0.00000 165.61806 155.70452   0.00032132257736   0.00000   0.51543   0.48457
   6 2427972.0      4.1   0.00000   7.46974   7.40923   0.00001490116402   0.00149   0.50129   0.49722


------------------------------------------------------------------------------------------------------
      COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (origin adjusted)     
------------------------------------------------------------------------------------------------------
State   Energy Wavelength    D2        m2        Q2         D2+m2+Q2       D2/TOT    m2/TOT    Q2/TOT 
        (cm-1)   (nm)                (*1e6)    (*1e6)                                                 
------------------------------------------------------------------------------------------------------
   1 2316970.8      4.3   0.03064   0.00231   0.00248   0.03064160393807   1.00000   0.00000   0.00000
   3 2375571.0      4.2   0.00000 405.11912 452.59582   0.00085833968266   0.00073   0.47198   0.52729
   4 2405853.4      4.2   0.00000 165.61806 155.70452   0.00032132257736   0.00000   0.51543   0.48457
   6 2427972.0      4.1   0.00000   7.08872   7.74071   0.00001485162387   0.00149   0.47730   0.52120

-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
                                    COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (Origin Independent, Length Representation)                                                          
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
State  Energy   Wavelength       D2            m2              Q2               DM             DO               D2+m2+Q2+DM+DO          D2/TOT          m2/TOT          Q2/TOT         DM/TOT          DO/TOT      
       (cm-1)      (nm)                      (*1e6)          (*1e6)           (*1e6)         (*1e6)                                                                                                                
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
   1 2316970.8      4.3      0.03064         0.00253         0.00226      -343.32970       -97.19185         0.03020108239802         1.01459         0.00000         0.00000        -0.01137         -0.00322
   3 2375571.0      4.2      0.00000       446.86131       412.79298        -0.00751        -0.00207         0.00086026944639         0.00073         0.51944         0.47984        -0.00001         -0.00000
   4 2405853.4      4.2      0.00000       165.61806       155.70452        -0.00000        -0.00000         0.00032132257670         0.00000         0.51543         0.48457        -0.00000         -0.00000
   6 2427972.0      4.1      0.00000         7.46974         7.40923        -0.00028        -0.00008         0.00001490081155         0.00149         0.50130         0.49724        -0.00002         -0.00001



Timings within the ROCIS calculation:
          calculation preparation:        0.070 Sec.  (  1.2%)
          integral transformation:        1.306 Sec.  ( 22.4%)
          fock matrix formation:          4.451 Sec.  ( 76.2%)
          ROCIS calculation:              0.010 Sec.  (  0.2%)
          density formation/plotting:     0.001 Sec.  (  0.0%)
          TOTAL ROCIS TIME:               5.838 Sec.  (100.0%)


Entering the SOC calculation section...


Passing data...   done
SetVariables...   done
SetData     ...   done
Loading the effective charges         ... done
Entering the SOC calc. section        ... 
------------------------------------------------------------------------------
                         ORCA SPIN-ORBIT COUPLING CALCULATION
------------------------------------------------------------------------------

GBW file                                    ... input.gbw
Input density                               ... input.rocisp0.tmp
Output integrals                            ... input.rocis
Operator type                               ... Mean-field/Effective potential
   One-Electron Terms                       ... 1
   Coulomb Contribution                     ... 2
   Exchange Contribution                    ... 3
   Correlation Contribution                 ... 0
   Maximum number of centers                ... 4
Setting up the integration grid             ... done
Evaluating density on the grid              ... (NumEl=   69.000379) done
Evaluating Coulomb term semi-analytically   ... done
One-Center Exchange (+SOO)                  ... done
Evaluating the spin-orbit operator          ... done
   .... returned from the SOC program
Transforming the SOC integrals                          ... Done
Setting up the SOC Hamiltonian                        ...

Making the S'=S SOC Reduced Matrix Elements                    ... Done

Making the Diagonal S'=S+1 SOC Reduced Matrix Elements         ... Done

Making the Off Diagonal S'=S+1 SOC Reduced Matrix Elements     ... Done
Done
Diagonalizing SOC Hamiltonian                                  ... Done



Eigenvectors of SOC calculation:
the threshold for printing is: 0.010000
          weight         real           image    :   Root   Spin    Ms
State 0:           0.00 cm**-1         0.00000 eV
        1.000000       0.542427       0.840103   :      0        1/2   -1/2

State 1:           0.00 cm**-1         0.00000 eV
        1.000000      -0.235271      -0.971930   :      0        1/2    1/2

State 2:     2316970.76 cm**-1       287.26773 eV
        1.000000       0.034103      -0.999418   :      1        1/2    1/2

State 3:     2316970.76 cm**-1       287.26773 eV
        1.000000      -0.954061       0.299614   :      1        1/2   -1/2

State 4:     2371429.42 cm**-1       294.01975 eV
        1.000000      -0.788318      -0.615268   :      2        3/2    1/2

State 5:     2371429.42 cm**-1       294.01975 eV
        0.526387       0.708491      -0.156290   :      2        3/2    3/2
        0.473613       0.633019      -0.270000   :      2        3/2   -1/2

State 6:     2371429.42 cm**-1       294.01975 eV
        0.473613       0.085147      -0.682908   :      2        3/2    3/2
        0.526387       0.044955       0.724131   :      2        3/2   -1/2

State 7:     2371429.42 cm**-1       294.01975 eV
        1.000000      -0.000000       1.000000   :      2        3/2   -3/2

State 8:     2375570.99 cm**-1       294.53323 eV
        0.999283      -0.960500       0.276988   :      3        1/2   -1/2

State 9:     2375570.99 cm**-1       294.53323 eV
        0.999283       0.085254      -0.995999   :      3        1/2    1/2

State 10:     2405853.40 cm**-1       298.28777 eV
        0.999362      -0.606458       0.794714   :      4        1/2    1/2

State 11:     2405853.40 cm**-1       298.28777 eV
        0.999362       0.996881      -0.074770   :      4        1/2   -1/2

State 12:     2426519.89 cm**-1       300.85009 eV
        0.999986      -0.989053       0.147512   :      5        3/2    1/2

State 13:     2426519.89 cm**-1       300.85009 eV
        0.387466       0.217748      -0.583140   :      5        3/2    3/2
        0.612526      -0.782153      -0.027619   :      5        3/2   -1/2

State 14:     2426519.89 cm**-1       300.85009 eV
        0.612534       0.281633      -0.730217   :      5        3/2    3/2
        0.387460       0.621804       0.028641   :      5        3/2   -1/2

State 15:     2426519.89 cm**-1       300.85009 eV
        1.000000      -0.000002       1.000000   :      5        3/2   -3/2

State 16:     2427972.02 cm**-1       301.03013 eV
        0.999989      -0.949964      -0.312342   :      6        1/2   -1/2

State 17:     2427972.02 cm**-1       301.03013 eV
        0.999989       0.988879       0.148687   :      6        1/2    1/2

State 18:     2451799.36 cm**-1       303.98435 eV
        0.992909       0.953151      -0.290537   :      7        3/2    3/2

State 19:     2451799.36 cm**-1       303.98435 eV
        0.992909      -0.797700       0.597146   :      7        3/2    1/2

State 20:     2451799.36 cm**-1       303.98435 eV
        1.000000       0.000000       1.000000   :      7        3/2   -3/2

State 21:     2451799.36 cm**-1       303.98435 eV
        0.999999      -0.750843      -0.660480   :      7        3/2   -1/2

State 22:     2464053.19 cm**-1       305.50363 eV
        0.997079      -0.983771       0.171096   :      8        3/2    1/2

State 23:     2464053.19 cm**-1       305.50363 eV
        0.998969       0.999409       0.012265   :      8        3/2   -1/2

State 24:     2464053.19 cm**-1       305.50363 eV
        0.999939       0.000020       0.999969   :      8        3/2   -3/2

State 25:     2464053.19 cm**-1       305.50363 eV
        0.998046      -0.766534      -0.640680   :      8        3/2    3/2

State 26:     2464425.22 cm**-1       305.54975 eV
        0.011527      -0.085150       0.065396   :      9        3/2    3/2
        0.982001      -0.407838       0.903144   :      9        3/2    1/2

State 27:     2464425.22 cm**-1       305.54975 eV
        0.331332      -0.175407      -0.548237   :      9        3/2    3/2
        0.668583      -0.711865      -0.402283   :      9        3/2   -1/2

State 28:     2464425.22 cm**-1       305.54975 eV
        0.657141       0.619326      -0.523045   :      9        3/2    3/2
        0.017855      -0.054959       0.121799   :      9        3/2    1/2
        0.325004      -0.071162       0.565632   :      9        3/2   -1/2

State 29:     2464425.22 cm**-1       305.54975 eV
        0.999940      -0.999970       0.000000   :      9        3/2   -3/2


-------------------------------
Excitation energies (after SOC)
-------------------------------


--------------------------------------------------------------------------------
    ROOT        Excitation energy[Eh]           [cm-1]          [eV]
--------------------------------------------------------------------------------
     0                 0.00000000                      0.00          0.000
     1                 0.00000000                      0.00          0.000
     2                 10.55689555                2316970.76        287.268
     3                 10.55689555                2316970.76        287.268
     4                 10.80502748                2371429.42        294.020
     5                 10.80502748                2371429.42        294.020
     6                 10.80502748                2371429.42        294.020
     7                 10.80502748                2371429.42        294.020
     8                 10.82389786                2375570.99        294.533
     9                 10.82389786                2375570.99        294.533
    10                 10.96187467                2405853.40        298.288
    11                 10.96187467                2405853.40        298.288
    12                 11.05603815                2426519.89        300.850
    13                 11.05603815                2426519.89        300.850
    14                 11.05603815                2426519.89        300.850
    15                 11.05603815                2426519.89        300.850
    16                 11.06265452                2427972.02        301.030
    17                 11.06265452                2427972.02        301.030
    18                 11.17121989                2451799.36        303.984
    19                 11.17121989                2451799.36        303.984
    20                 11.17121989                2451799.36        303.984
    21                 11.17121989                2451799.36        303.984
    22                 11.22705244                2464053.19        305.504
    23                 11.22705244                2464053.19        305.504
    24                 11.22705244                2464053.19        305.504
    25                 11.22705244                2464053.19        305.504
    26                 11.22874752                2464425.22        305.550
    27                 11.22874752                2464425.22        305.550
    28                 11.22874752                2464425.22        305.550
    29                 11.22874752                2464425.22        305.550

------------------------
ROCIS-EXCITATION SPECTRA
------------------------


Center of mass = ( -0.0000, -0.0000,  0.0000)
Calculating the Dipole integrals                  ... done
Transforming integrals                            ... done
Calculating the Linear Momentum integrals         ... done
Transforming integrals                            ... done
Calculating the Quadrupole integrals              ... done
Transforming integrals                            ... done
Calculating angular momentum integrals            ... done
Transforming integrals                            ... done
Calculating Optical Spectra                       ... 
Energy levels:  cm-1      eV      Boltzmann populations for T = 300.00  K 

   0 :         0.000     0.0000         5.00e-01 
   1 :         0.000     0.0000         5.00e-01 

-------------------------------------------------------------------------------
SPIN ORBIT CORRECTED ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
-------------------------------------------------------------------------------
States    Energy  Wavelength   fosc         T2         TX        TY        TZ  
          (cm-1)    (nm)                  (au**2)     (au)      (au)      (au) 
-------------------------------------------------------------------------------
 0  1       0.0      0.0   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  2 2316970.8      4.3   0.000000001   0.00000   0.00000   0.00000   0.00001
 0  3 2316970.8      4.3   0.015320799   0.00435   0.00000   0.00000   0.06598
 0  4 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  5 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  6 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  7 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  8 2375571.0      4.2   0.000000312   0.00000   0.00000   0.00000   0.00029
 0  9 2375571.0      4.2   0.000000000   0.00000   0.00000   0.00000   0.00001
 0 10 2405853.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 11 2405853.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 12 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 13 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 14 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 15 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 16 2427972.0      4.1   0.000000011   0.00000   0.00000   0.00000   0.00005
 0 17 2427972.0      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 18 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 19 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 20 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 21 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 22 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 23 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 24 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 25 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 26 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 27 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 28 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 29 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  2 2316970.8      4.3   0.015320799   0.00435   0.00000   0.00000   0.06598
 1  3 2316970.8      4.3   0.000000001   0.00000   0.00000   0.00000   0.00001
 1  4 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  5 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  6 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  7 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  8 2375571.0      4.2   0.000000000   0.00000   0.00000   0.00000   0.00001
 1  9 2375571.0      4.2   0.000000312   0.00000   0.00000   0.00000   0.00029
 1 10 2405853.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 11 2405853.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 12 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 13 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 14 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 15 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 16 2427972.0      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 17 2427972.0      4.1   0.000000011   0.00000   0.00000   0.00000   0.00005
 1 18 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 19 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 20 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 21 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 22 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 23 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 24 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 25 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 26 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 27 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 28 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 29 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000

-------------------------------------------------------------------------------
SPIN ORBIT CORRECTED ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS
-------------------------------------------------------------------------------
States    Energy  Wavelength   fosc         P2         PX        PY        PZ  
          (cm-1)    (nm)                  (au**2)     (au)      (au)      (au) 
-------------------------------------------------------------------------------
 0  1       0.0      0.0   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  2 2316970.8      4.3   0.000000037   0.00000   0.00000   0.00000   0.00010
 0  3 2316970.8      4.3   1.099292640   0.31239   0.00000   0.00000   0.55892
 0  4 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  5 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  6 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  7 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0  8 2375571.0      4.2   0.000024513   0.00001   0.00000   0.00000   0.00261
 0  9 2375571.0      4.2   0.000000018   0.00000   0.00000   0.00000   0.00007
 0 10 2405853.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 11 2405853.4      4.2   0.000000024   0.00000   0.00000   0.00000   0.00008
 0 12 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 13 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 14 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 15 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 16 2427972.0      4.1   0.000000890   0.00000   0.00000   0.00000   0.00049
 0 17 2427972.0      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 18 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 19 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 20 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 21 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 22 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 23 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 24 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 25 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 26 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 27 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 28 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 0 29 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  2 2316970.8      4.3   1.099292639   0.31239   0.00000   0.00000   0.55892
 1  3 2316970.8      4.3   0.000000037   0.00000   0.00000   0.00000   0.00010
 1  4 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  5 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  6 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  7 2371429.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1  8 2375571.0      4.2   0.000000018   0.00000   0.00000   0.00000   0.00007
 1  9 2375571.0      4.2   0.000024513   0.00001   0.00000   0.00000   0.00261
 1 10 2405853.4      4.2   0.000000024   0.00000   0.00000   0.00000   0.00008
 1 11 2405853.4      4.2   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 12 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 13 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 14 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 15 2426519.9      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 16 2427972.0      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 17 2427972.0      4.1   0.000000890   0.00000   0.00000   0.00000   0.00049
 1 18 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 19 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 20 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 21 2451799.4      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 22 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 23 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 24 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 25 2464053.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 26 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 27 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 28 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000
 1 29 2464425.2      4.1   0.000000000   0.00000   0.00000   0.00000   0.00000

------------------------------------------------------------------------------------------------------
          ROCIS COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM
------------------------------------------------------------------------------------------------------
States  Energy Wavelength    D2        m2        Q2         D2+m2+Q2       D2/TOT    m2/TOT    Q2/TOT   
        (cm-1)   (nm)                (*1e6)    (*1e6)     (*population)                                 
------------------------------------------------------------------------------------------------------
 0  1       0.0      0.0   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0  2 2316970.8      4.3   0.00000   0.00000   0.00000   0.00000000051275   1.00000   0.00000   0.00000
 0  3 2316970.8      4.3   0.03064   0.00253   0.00226   0.01532080146274   1.00000   0.00000   0.00000
 0  4 2371429.4      4.2   0.00000   0.00000   0.00001   0.00000000000311   0.00000   0.00000   1.00000
 0  5 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0  6 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0  7 2371429.4      4.2   0.00000   0.00000   0.00002   0.00000000000933   0.00000   0.00000   1.00000
 0  8 2375571.0      4.2   0.00000 446.54100 412.49709   0.00042983118990   0.00073   0.51944   0.47984
 0  9 2375571.0      4.2   0.00000   0.32031   0.29589   0.00000030832506   0.00073   0.51944   0.47984
 0 10 2405853.4      4.2   0.00000   0.10570   0.09938   0.00000010253924   0.00000   0.51543   0.48457
 0 11 2405853.4      4.2   0.00000 165.51235 155.60514   0.00016055874946   0.00000   0.51543   0.48457
 0 12 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000009   0.00000   0.00000   0.99999
 0 13 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 14 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 15 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000028   0.00000   0.00000   0.99999
 0 16 2427972.0      4.1   0.00000   7.46966   7.40914   0.00000745049860   0.00149   0.50129   0.49722
 0 17 2427972.0      4.1   0.00000   0.00008   0.00008   0.00000000008340   0.00149   0.50129   0.49722
 0 18 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 19 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000005   0.99999   0.00000   0.00001
 0 20 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000015   0.99999   0.00000   0.00001
 0 21 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 22 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000004   0.83567   0.00000   0.16433
 0 23 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 24 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000013   0.83567   0.00000   0.16433
 0 25 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 26 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000013   0.01320   0.00000   0.98680
 0 27 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 28 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 29 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000042   0.01318   0.00000   0.98682
 1  2 2316970.8      4.3   0.03064   0.00253   0.00226   0.01532080145999   1.00000   0.00000   0.00000
 1  3 2316970.8      4.3   0.00000   0.00000   0.00000   0.00000000051275   1.00000   0.00000   0.00000
 1  4 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1  5 2371429.4      4.2   0.00000   0.00000   0.00001   0.00000000000392   0.00000   0.00000   1.00000
 1  6 2371429.4      4.2   0.00000   0.00000   0.00002   0.00000000000852   0.00000   0.00000   1.00000
 1  7 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1  8 2375571.0      4.2   0.00000   0.32031   0.29589   0.00000030832506   0.00073   0.51944   0.47984
 1  9 2375571.0      4.2   0.00000 446.54100 412.49709   0.00042983118983   0.00073   0.51944   0.47984
 1 10 2405853.4      4.2   0.00000 165.51235 155.60514   0.00016055874943   0.00000   0.51543   0.48457
 1 11 2405853.4      4.2   0.00000   0.10570   0.09938   0.00000010253924   0.00000   0.51543   0.48457
 1 12 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 13 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000003   0.00003   0.00004   0.99993
 1 14 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000034   0.00000   0.00000   1.00000
 1 15 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 16 2427972.0      4.1   0.00000   0.00008   0.00008   0.00000000008340   0.00149   0.50129   0.49722
 1 17 2427972.0      4.1   0.00000   7.46966   7.40914   0.00000745049860   0.00149   0.50129   0.49722
 1 18 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000015   0.99999   0.00000   0.00001
 1 19 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 20 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 21 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000005   0.99999   0.00000   0.00001
 1 22 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 23 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000004   0.83568   0.00000   0.16432
 1 24 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 25 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000013   0.83568   0.00000   0.16432
 1 26 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 27 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000030   0.01260   0.00000   0.98740
 1 28 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000026   0.01384   0.00000   0.98616
 1 29 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000


------------------------------------------------------------------------------------------------------
   ROCIS COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (origin adjusted)  
------------------------------------------------------------------------------------------------------
States  Energy Wavelength    D2        m2        Q2         D2+m2+Q2       D2/TOT    m2/TOT    Q2/TOT 
        (cm-1)   (nm)                (*1e6)    (*1e6)     (*population)                               
------------------------------------------------------------------------------------------------------
 0  1       0.0      0.0   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0  2 2316970.8      4.3   0.00000   0.00000   0.00000   0.00000000051275   1.00000   0.00000   0.00000
 0  3 2316970.8      4.3   0.03064   0.00253   0.00000   0.01532080033176   1.00000   0.00000   0.00000
 0  4 2371429.4      4.2   0.00000   0.00000   0.00001   0.00000000000311   0.00000   0.00000   1.00000
 0  5 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0  6 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0  7 2371429.4      4.2   0.00000   0.00000   0.00002   0.00000000000933   0.00000   0.00000   1.00000
 0  8 2375571.0      4.2   0.00000 446.54102   0.00000   0.00022358265561   0.00073   0.51944   0.47984
 0  9 2375571.0      4.2   0.00000   0.32031   0.29589   0.00000030832506   0.00073   0.51944   0.47984
 0 10 2405853.4      4.2   0.00000   0.10570   0.09938   0.00000010253924   0.00000   0.51543   0.48457
 0 11 2405853.4      4.2   0.00000 165.51235 155.60514   0.00016055874946   0.00000   0.51543   0.48457
 0 12 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000009   0.00000   0.00000   0.99999
 0 13 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 14 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 15 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000028   0.00000   0.00000   0.99999
 0 16 2427972.0      4.1   0.00000   7.46966   7.40914   0.00000745049860   0.00149   0.50129   0.49722
 0 17 2427972.0      4.1   0.00000   0.00008   0.00008   0.00000000008340   0.00149   0.50129   0.49722
 0 18 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 19 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000005   0.99999   0.00000   0.00001
 0 20 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000015   0.99999   0.00000   0.00001
 0 21 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 22 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000004   0.83567   0.00000   0.16433
 0 23 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 24 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000013   0.83567   0.00000   0.16433
 0 25 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 26 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000013   0.01320   0.00000   0.98680
 0 27 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 28 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 0 29 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000042   0.01318   0.00000   0.98682
 1  2 2316970.8      4.3   0.03064   0.00253   0.00000   0.01532080032901   1.00000   0.00000   0.00000
 1  3 2316970.8      4.3   0.00000   0.00000   0.00000   0.00000000051275   1.00000   0.00000   0.00000
 1  4 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1  5 2371429.4      4.2   0.00000   0.00000   0.00001   0.00000000000392   0.00000   0.00000   1.00000
 1  6 2371429.4      4.2   0.00000   0.00000   0.00002   0.00000000000852   0.00000   0.00000   1.00000
 1  7 2371429.4      4.2   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1  8 2375571.0      4.2   0.00000   0.32031   0.29589   0.00000030832506   0.00073   0.51944   0.47984
 1  9 2375571.0      4.2   0.00000 446.54102   0.00000   0.00022358265557   0.00073   0.51944   0.47984
 1 10 2405853.4      4.2   0.00000 165.51235 155.60514   0.00016055874943   0.00000   0.51543   0.48457
 1 11 2405853.4      4.2   0.00000   0.10570   0.09938   0.00000010253924   0.00000   0.51543   0.48457
 1 12 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 13 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000003   0.00003   0.00004   0.99993
 1 14 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000034   0.00000   0.00000   1.00000
 1 15 2426519.9      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 16 2427972.0      4.1   0.00000   0.00008   0.00008   0.00000000008340   0.00149   0.50129   0.49722
 1 17 2427972.0      4.1   0.00000   7.46966   7.40914   0.00000745049860   0.00149   0.50129   0.49722
 1 18 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000015   0.99999   0.00000   0.00001
 1 19 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 20 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 21 2451799.4      4.1   0.00000   0.00000   0.00000   0.00000000000005   0.99999   0.00000   0.00001
 1 22 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 23 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000004   0.83568   0.00000   0.16432
 1 24 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 25 2464053.2      4.1   0.00000   0.00000   0.00000   0.00000000000013   0.83568   0.00000   0.16432
 1 26 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000
 1 27 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000030   0.01260   0.00000   0.98740
 1 28 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000026   0.01384   0.00000   0.98616
 1 29 2464425.2      4.1   0.00000   0.00000   0.00000   0.00000000000000   0.00000   0.00000   0.00000

Done


Timings within the ROCIS_SOC part:
          calculation preparation:        0.000 Sec.  (  0.0%)
          SOC integral transformation:    5.126 Sec.  ( 99.9%)
          SOC calculation:                0.001 Sec.  (  0.0%)
          Density formation:              0.001 Sec.  (  0.0%)
          TOTAL ROCIS SOC TIME:           5.129 Sec.  (100.0%)



-------------------------   --------------------
FINAL SINGLE POINT ENERGY      -379.732339448746
-------------------------   --------------------


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

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


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

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... input.gbw
Electron density file                           ... input.scfp.tmp

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


Timings for individual modules:

Sum of individual times         ...      206.642 sec (=   3.444 min)
GTO integral calculation        ...        0.158 sec (=   0.003 min)   0.1 %
SCF iterations                  ...      193.659 sec (=   3.228 min)  93.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 26 seconds 753 msec