*************************************************
******************* ORCA 6.1.1 ******************
*************************************************
$Calculation_Status
   &GeometryIndex 1
   &version [&Type "String"] "6.1.1"
   &progName [&Type "String"] "ProgCIS"
   &Status [&Type "String"] "NORMAL TERMINATION"
$End
$Geometry
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &NCorelessECP [&Type "Integer"] 0
   &NGhostAtoms [&Type "Integer"] 0
   &CartesianCoordinates [&Type "Coordinates", &Dim(4,4), &Units "Bohr"] 
              C      0.000000000000    0.000000000000    0.000000000000
              O      0.000000000000    0.000000000000    2.286568622045
              H      0.000000000000    1.783839109459   -1.029900742987
              H      0.000000000000   -1.783839109459   -1.029900742987
$End
$SCF_Mulliken_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                      1.6223977102106790e-01
1                                     -2.4035834677166434e-01
2                                      3.9059287867333370e-02
3                                      3.9059287883281835e-02
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Loewdin_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] 
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &AtomicCharges [&Type "ArrayOfDoubles", &Dim (4,1)] 
                                                         0

0                                      1.3872128130599215e-01
1                                     -1.3021446745421628e-01
2                                     -4.2534069273982844e-03
3                                     -4.2534069243389538e-03
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Mayer_Population_Analysis
   &GeometryIndex 1
   &NAtoms [&Type "Integer"] 4 "Total number of atoms"
   &NBondOrdersPrint [&Type "Integer"] 3 "The number of bond orders larger than threshold"
   &bondThresh [&Type "Double"]       1.0000000000000001e-01  "The threshold for printing"
   &components [&Type "ArrayOfIntegers", &Dim (3,4)] "The indices and atomic numbers of the bonding atoms"
                                                         0                           1                           2                           3

0                                                        0                           6                           1                           8
1                                                        0                           6                           2                           1
2                                                        0                           6                           3                           1
   &BondOrders [&Type "ArrayOfDoubles", &Dim (3,1)] "The bond orders"
                                                         0

0                                      2.1035762079828602e+00
1                                      9.2445993778656621e-01
2                                      9.2445993778677360e-01
   &ATNO [&Type "ArrayOfIntegers", &Dim (4,1)] "Atomic number of the elements"
                                                         0

0                                                        6
1                                                        8
2                                                        1
3                                                        1
   &NA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic population"
                                                         0

0                                      5.8377602289789321e+00
1                                      8.2403583467716572e+00
2                                      9.6094071213266641e-01
3                                      9.6094071211671828e-01
   &ZA [&Type "ArrayOfDoubles", &Dim (4,1)] "Total nuclear charge"
                                                         0

0                                      6.0000000000000000e+00
1                                      8.0000000000000000e+00
2                                      1.0000000000000000e+00
3                                      1.0000000000000000e+00
   &QA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mulliken gross atomic charge"
                                                         0

0                                      1.6223977102106790e-01
1                                     -2.4035834677165724e-01
2                                      3.9059287867333592e-02
3                                      3.9059287883281724e-02
   &VA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's total valence"
                                                         0

0                                      3.9524960835562117e+00
1                                      2.1739538119809811e+00
2                                      9.5578005044454262e-01
3                                      9.5578005044654046e-01
   &BVA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's bonded valence"
                                                         0

0                                      3.9524960835562002e+00
1                                      2.1739538119809714e+00
2                                      9.5578005044453973e-01
3                                      9.5578005044653969e-01
   &FA [&Type "ArrayOfDoubles", &Dim (4,1)] "Mayer's free valence"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                      0.0000000000000000e+00
3                                      0.0000000000000000e+00
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$SCF_Energy
   &GeometryIndex 1
   &Method [&Type "String"] "SCF"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (1,1)] "Total energy of each state"
                                                         0

0                                     -1.1428213599400715e+02
   &Mult [&Type "ArrayOfIntegers", &Dim (1,1)] "Multiplicity of each state"
                                                         0

0                                                        1
$End
$DFT_Energy
   &GeometryIndex 1
   &nAlphaEl [&Type "Integer"] 8
   &nBetaEl [&Type "Integer"] 8
   &nTotalEl [&Type "Integer"] 16
   &finalEn [&Type "Double"]      -1.1428213599400715e+02  "No Van der Waals correction"
   &eExchange [&Type "Double"]      -1.0536512602328397e+01
   &eCorr [&Type "Double"]      -5.2086383141178438e-01
   &eXC [&Type "Double"]      -1.1057376433740181e+01
   &eCNL [&Type "Double"]       0.0000000000000000e+00
$End
$SCF_Timings
   &GeometryIndex 1
   &TOTAL [&Type "Double"]       8.8465800000000006e-01
   &PREP [&Type "Double"]       2.1680999999999999e-02
   &FOCK [&Type "Double"]       8.0428399999999989e-01
   &DENS [&Type "Double"]       2.5859999999998662e-03
   &ETOT [&Type "Double"]       4.6299999999992181e-04
   &POP [&Type "Double"]       1.1700000000000044e-03
   &TRAFO [&Type "Double"]       8.4100000000000841e-04
   &DIIS [&Type "Double"]       4.0880000000000916e-03
   &SOSCF [&Type "Double"]       3.1510000000000149e-03
   &J [&Type "Double"]       2.3513099999999998e-01
   &XC [&Type "Double"]       6.2393199999999993e-01
   &FOCKSTART [&Type "Double"]       5.8699999999989663e-04
   &INT_PREP [&Type "Double"]       1.0000000000287557e-06
   &INT_BF [&Type "Double"]       2.5510400000000633e-01
   &INT_DENS [&Type "Double"]       9.6726999999998856e-02
   &INT_DENSIO [&Type "Double"]       2.0140604819999978e+03
   &INT_FUNC [&Type "Double"]       1.2904399999999183e-01
   &INT_POT [&Type "Double"]       1.0466800000000237e-01
   &INT_POTIO [&Type "Double"]       9.9880000000017802e-03
   &INT_SUM [&Type "Double"]       5.0000000000882672e-06
   &FROZCORE [&Type "Double"]       1.0299999999996423e-04
$End
$CIS_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &RelCorrection [&Type "Integer"] 1 "Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC"
   &DensType [&Type "Integer"] 3 "Type of density (electron/spin ...). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin"
   &DeriType [&Type "Integer"] 0 "Type of derivative (w.r.t. to what perturbation). 0->Unknown, 1->No Derivative, 2->Electric/Dipole, 3->Electric/Quad, 4->Magnetic/Dipole, 5->Magnetic/Quad"
   &DensLevel [&Type "Integer"] 0 "// Source of density: relaxed, unrelaxed, ... 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed"
   &Density_name [&Type "String"] "Tdens-CIS"
   &Representation [&Type "String"] "Length" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,11)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9747967405182467e+00         3.2058901105099951e+04         3.1192585070887515e+02         0.0000000000000000e+00         0.0000000000000000e+00         7.8923423692757910e-12         0.0000000000000000e+00        -8.4367330574444415e-11
1                                      8.5770934828972738e+00         6.9178931575139926e+04         1.4455268059666869e+02         1.4832635680259887e-01         7.0586242962062218e-01         0.0000000000000000e+00         0.0000000000000000e+00        -8.4015619358582494e-01
2                                      9.1210195150508468e+00         7.3565991344899929e+04         1.3593237605019053e+02         1.7078173857745268e-03         7.6425788122936539e-03        -8.7421844022496198e-02         0.0000000000000000e+00         7.2375134385861094e-12
3                                      9.9334431766234825e+00         8.0118630768269402e+04         1.2481491388592791e+02         3.4947738023930164e-04         1.4360221547899954e-03         3.7741035153229601e-12         0.0000000000000000e+00         1.5908318515582207e-10
4                                      1.0551340262076048e+01         8.5102307380892991e+04         1.1750562714172871e+02         0.0000000000000000e+00         0.0000000000000000e+00         9.2009512547608406e-12         0.0000000000000000e+00         8.1735334858448481e-11
5                                      1.1293577019841061e+01         9.1088851188578643e+04         1.0978291930916205e+02         1.7541683498621303e-02         6.3398886950144784e-02         0.0000000000000000e+00         0.0000000000000000e+00        -2.5179135598773988e-01
6                                      1.1659086637713992e+01         9.4036885379334097e+04         1.0634125066627990e+02         5.6093439005009238e-01         1.9637645586049524e+00         9.4677123603911411e-11         0.0000000000000000e+00         1.1630002528508973e-09
7                                      1.1978222901045907e+01         9.6610893202404579e+04         1.0350799654703023e+02         4.4102236105506487e-03         1.5028308439970738e-02         1.2259000138661691e-01         0.0000000000000000e+00         0.0000000000000000e+00
8                                      1.3494478441346882e+01         1.0884032016178941e+05         9.1877715768707390e+01         0.0000000000000000e+00         0.0000000000000000e+00         1.0727678026281724e-09         0.0000000000000000e+00        -9.3674017744859453e-12
9                                      1.3565517981317587e+01         1.0941329275262829e+05         9.1396573016122701e+01         7.7475702188101792e-02         2.3311542979723621e-01        -5.6182735978527661e-12         0.0000000000000000e+00         3.1235450392229054e-10
                                                         8                           9                          10

0                                      0.0000000000000000e+00         1.0617252154434685e-11         0.0000000000000000e+00
1                                      0.0000000000000000e+00        -3.8833731101140835e-10         0.0000000000000000e+00
2                                      0.0000000000000000e+00        -2.5484816278916116e-11         0.0000000000000000e+00
3                                      0.0000000000000000e+00        -3.7894882963138907e-02         0.0000000000000000e+00
4                                      0.0000000000000000e+00        -1.9239424866897787e-11         0.0000000000000000e+00
5                                      0.0000000000000000e+00        -5.6681467459896145e-09         0.0000000000000000e+00
6                                      0.0000000000000000e+00        -1.4013438402494058e+00         0.0000000000000000e+00
7                                      0.0000000000000000e+00         1.4350713714190432e-09         0.0000000000000000e+00
8                                      0.0000000000000000e+00        -1.6963520323532867e-11         0.0000000000000000e+00
9                                      0.0000000000000000e+00         4.8282028726767084e-01         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_Absorption_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &RelCorrection [&Type "Integer"] 1 "Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC"
   &DensType [&Type "Integer"] 3 "Type of density (electron/spin ...). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin"
   &DeriType [&Type "Integer"] 0 "Type of derivative (w.r.t. to what perturbation). 0->Unknown, 1->No Derivative, 2->Electric/Dipole, 3->Electric/Quad, 4->Magnetic/Dipole, 5->Magnetic/Quad"
   &DensLevel [&Type "Integer"] 0 "// Source of density: relaxed, unrelaxed, ... 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed"
   &Density_name [&Type "String"] "Tdens-CIS"
   &Representation [&Type "String"] "Velocity" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,11)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9747967405182467e+00         3.2058901105099951e+04         3.1192585070887515e+02         0.0000000000000000e+00         0.0000000000000000e+00        -2.4140748554798127e-12         0.0000000000000000e+00         2.0575291453256102e-11
1                                      8.5770934828972738e+00         6.9178931575139926e+04         1.4455268059666869e+02         7.7903124868649976e-02         3.6832878438379776e-02         0.0000000000000000e+00         0.0000000000000000e+00         1.9191893715415312e-01
2                                      9.1210195150508468e+00         7.3565991344899929e+04         1.3593237605019053e+02         2.8760173963445748e-10         1.4460241002126666e-10        -1.2025074221024316e-05         0.0000000000000000e+00        -3.5253575229737185e-12
3                                      9.9334431766234825e+00         8.0118630768269402e+04         1.2481491388592791e+02         4.5791250470356266e-02         2.5073961392228446e-02        -1.6625378958289174e-12         0.0000000000000000e+00         1.1472834791567688e-10
4                                      1.0551340262076048e+01         8.5102307380892991e+04         1.1750562714172871e+02         0.0000000000000000e+00         0.0000000000000000e+00        -6.7655225795733563e-12         0.0000000000000000e+00        -3.9653070271693710e-11
5                                      1.1293577019841061e+01         9.1088851188578643e+04         1.0978291930916205e+02         4.6861008442889499e-02         2.9173180960575206e-02         0.0000000000000000e+00         0.0000000000000000e+00         1.7080158360089992e-01
6                                      1.1659086637713992e+01         9.4036885379334097e+04         1.0634125066627990e+02         1.0121694560388304e-01         6.5051661688052403e-02        -6.2772296712499686e-11         0.0000000000000000e+00        -7.3094420446895292e-10
7                                      1.1978222901045907e+01         9.6610893202404579e+04         1.0350799654703023e+02         8.7756759937604942e-03         5.7944685289661214e-03        -7.6121406509378958e-02         0.0000000000000000e+00         0.0000000000000000e+00
8                                      1.3494478441346882e+01         1.0884032016178941e+05         9.1877715768707390e+01         0.0000000000000000e+00         0.0000000000000000e+00        -6.0761949688715130e-10         0.0000000000000000e+00         4.8997064230357424e-12
9                                      1.3565517981317587e+01         1.0941329275262829e+05         9.1396573016122701e+01         4.1525257593211171e-02         3.1051984032510683e-02        -5.0470511146647048e-12         0.0000000000000000e+00        -1.4561698613406449e-10
                                                         8                           9                          10

0                                      0.0000000000000000e+00        -4.0396408489380084e-12         0.0000000000000000e+00
1                                      0.0000000000000000e+00         1.8743297381934584e-10         0.0000000000000000e+00
2                                      0.0000000000000000e+00         1.0519160039833176e-11         0.0000000000000000e+00
3                                      0.0000000000000000e+00         1.5834759673651017e-01         0.0000000000000000e+00
4                                      0.0000000000000000e+00         6.1019868613375460e-12         0.0000000000000000e+00
5                                      0.0000000000000000e+00         8.4055892752724140e-10         0.0000000000000000e+00
6                                      0.0000000000000000e+00         2.5505227246204337e-01         0.0000000000000000e+00
7                                      0.0000000000000000e+00        -2.3053872192857178e-10         0.0000000000000000e+00
8                                      0.0000000000000000e+00         1.8906236472551295e-11         0.0000000000000000e+00
9                                      0.0000000000000000e+00        -1.7621573151257150e-01         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &RelCorrection [&Type "Integer"] 1 "Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC"
   &DensType [&Type "Integer"] 3 "Type of density (electron/spin ...). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin"
   &DeriType [&Type "Integer"] 0 "Type of derivative (w.r.t. to what perturbation). 0->Unknown, 1->No Derivative, 2->Electric/Dipole, 3->Electric/Quad, 4->Magnetic/Dipole, 5->Magnetic/Quad"
   &DensLevel [&Type "Integer"] 0 "// Source of density: relaxed, unrelaxed, ... 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed"
   &Density_name [&Type "String"] "Tdens-CIS"
   &Representation [&Type "String"] "Length" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,10)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9747967405182467e+00         3.2058901105099951e+04         3.1192585070887515e+02         2.9299137445598732e-09         2.8408486757600109e-11         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      8.5770934828972738e+00         6.9178931575139926e+04         1.4455268059666869e+02         1.5453722555809575e-10         4.0466252962379962e-01         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
2                                      9.1210195150508468e+00         7.3565991344899929e+04         1.3593237605019053e+02        -2.4011526945704946e-09         2.4564127394585286e-12         0.0000000000000000e+00         7.3338175714190024e-01         0.0000000000000000e+00
3                                      9.9334431766234825e+00         8.0118630768269402e+04         1.2481491388592791e+02        -1.2334069888469938e-10        -9.4865799547469432e-10         0.0000000000000000e+00         5.8978796479789289e-12         0.0000000000000000e+00
4                                      1.0551340262076048e+01         8.5102307380892991e+04         1.1750562714172871e+02         3.0028842004686371e-09        -2.6952102503800330e-11         0.0000000000000000e+00        -2.8774693755857516e-12         0.0000000000000000e+00
5                                      1.1293577019841061e+01         9.1088851188578643e+04         1.0978291930916205e+02         1.5260429161193066e-10        -5.5963477455505894e-01         0.0000000000000000e+00         1.0361663543005618e-12         0.0000000000000000e+00
6                                      1.1659086637713992e+01         9.4036885379334097e+04         1.0634125066627990e+02        -4.6951071376422702e-09         2.2412495405109705e-09         0.0000000000000000e+00         8.8901894991088486e-11         0.0000000000000000e+00
7                                      1.1978222901045907e+01         9.6610893202404579e+04         1.0350799654703023e+02         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00         7.3837671230950544e-02         0.0000000000000000e+00
8                                      1.3494478441346882e+01         1.0884032016178941e+05         9.1877715768707390e+01        -6.1995664268529358e-11         5.2422038023615289e-12         0.0000000000000000e+00         1.2890184067461394e-10         0.0000000000000000e+00
9                                      1.3565517981317587e+01         1.0941329275262829e+05         9.1396573016122701e+01         1.6746948241585964e-10         8.1272781215992358e-11         0.0000000000000000e+00         7.9994028451821262e-11         0.0000000000000000e+00
                                                         8                           9

0                                     -5.8533771615583086e-01         0.0000000000000000e+00
1                                      4.7313523650789782e-11         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00
3                                     -6.9038229391326046e-12         0.0000000000000000e+00
4                                      3.3106273986097229e-01         0.0000000000000000e+00
5                                      7.7037752168461937e-12         0.0000000000000000e+00
6                                     -7.1066444771444498e-12         0.0000000000000000e+00
7                                      1.9135318465391196e-11         0.0000000000000000e+00
8                                     -7.7519171964001397e-03         0.0000000000000000e+00
9                                      0.0000000000000000e+00         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_ECD_Spectrum
   &GeometryIndex 1
   &Method [&Type "Integer"] 20
   &RelCorrection [&Type "Integer"] 1 "Type of relativistic treatment in QDPT. 0->Unknow, 1->None, 2->SOC, 3->SSC, 4->SOC/SSC"
   &DensType [&Type "Integer"] 3 "Type of density (electron/spin ...). 0->Unknow, 1->Electronic, 2->Spin, 3->Trans/Electronic, 4->Tran/Spin"
   &DeriType [&Type "Integer"] 0 "Type of derivative (w.r.t. to what perturbation). 0->Unknown, 1->No Derivative, 2->Electric/Dipole, 3->Electric/Quad, 4->Magnetic/Dipole, 5->Magnetic/Quad"
   &DensLevel [&Type "Integer"] 0 "// Source of density: relaxed, unrelaxed, ... 0->Unknown, 1->Linearized, 2->Unrelaxed, 3->Relaxed"
   &Density_name [&Type "String"] "Tdens-CIS"
   &Representation [&Type "String"] "Velocity" "Possible values: Unknown,  Length, Velocity"
   &PointGroup [&Type "String"] "C1"
   &DoHigherMoments [&Type "Boolean"] false
   &NTrans [&Type "Integer"] 10
   &ExcitationEnergies [&Type "ArrayOfDoubles", &Dim (10,10)] 
                                                         0                           1                           2                           3                           4                           5                           6                           7

0                                      3.9747967405182467e+00         3.2058901105099951e+04         3.1192585070887515e+02         7.6316976256503990e-09         2.8408486757600109e-11         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
1                                      8.5770934828972738e+00         6.9178931575139926e+04         1.4455268059666869e+02         3.2871075884479949e-10         4.0466252962379962e-01         0.0000000000000000e+00         0.0000000000000000e+00         0.0000000000000000e+00
2                                      9.1210195150508468e+00         7.3565991344899929e+04         1.3593237605019053e+02        -3.6364838487015996e-09         2.4564127394585286e-12         0.0000000000000000e+00         7.3338175714190024e-01         0.0000000000000000e+00
3                                      9.9334431766234825e+00         8.0118630768269402e+04         1.2481491388592791e+02        -1.4118485898759231e-09        -9.4865799547469432e-10         0.0000000000000000e+00         5.8978796479789289e-12         0.0000000000000000e+00
4                                      1.0551340262076048e+01         8.5102307380892991e+04         1.1750562714172871e+02         2.4561832240775248e-09        -2.6952102503800330e-11         0.0000000000000000e+00        -2.8774693755857516e-12         0.0000000000000000e+00
5                                      1.1293577019841061e+01         9.1088851188578643e+04         1.0978291930916205e+02         2.1370076112696485e-10        -5.5963477455505894e-01         0.0000000000000000e+00         1.0361663543005618e-12         0.0000000000000000e+00
6                                      1.1659086637713992e+01         9.4036885379334097e+04         1.0634125066627990e+02        -1.9944177138980859e-09         2.2412495405109705e-09         0.0000000000000000e+00         8.8901894991088486e-11         0.0000000000000000e+00
7                                      1.1978222901045907e+01         9.6610893202404579e+04         1.0350799654703023e+02        -2.6014915341279401e-11         0.0000000000000000e+00         0.0000000000000000e+00         7.3837671230950544e-02         0.0000000000000000e+00
8                                      1.3494478441346882e+01         1.0884032016178941e+05         9.1877715768707390e+01        -1.3933009411626521e-10         5.2422038023615289e-12         0.0000000000000000e+00         1.2890184067461394e-10         0.0000000000000000e+00
9                                      1.3565517981317587e+01         1.0941329275262829e+05         9.1396573016122701e+01         1.2260525211925424e-10         8.1272781215992358e-11         0.0000000000000000e+00         7.9994028451821262e-11         0.0000000000000000e+00
                                                         8                           9

0                                     -5.8533771615583086e-01         0.0000000000000000e+00
1                                      4.7313523650789782e-11         0.0000000000000000e+00
2                                      0.0000000000000000e+00         0.0000000000000000e+00
3                                     -6.9038229391326046e-12         0.0000000000000000e+00
4                                      3.3106273986097229e-01         0.0000000000000000e+00
5                                      7.7037752168461937e-12         0.0000000000000000e+00
6                                     -7.1066444771444498e-12         0.0000000000000000e+00
7                                      1.9135318465391196e-11         0.0000000000000000e+00
8                                     -7.7519171964001397e-03         0.0000000000000000e+00
9                                      0.0000000000000000e+00         0.0000000000000000e+00
   &States [&Type "ArrayOfIntegers", &Dim (10,4)] "The initial and Final states. Col1: Initial State  Col2: Initial Irrep Col3: Final State Col4: Final Irrep"
                                                         0                           1                           2                           3

0                                                        0                           0                           1                           0
1                                                        0                           0                           2                           0
2                                                        0                           0                           3                           0
3                                                        0                           0                           4                           0
4                                                        0                           0                           5                           0
5                                                        0                           0                           6                           0
6                                                        0                           0                           7                           0
7                                                        0                           0                           8                           0
8                                                        0                           0                           9                           0
9                                                        0                           0                          10                           0
   &Multiplicities [&Type "ArrayOfDoubles", &Dim (10,2)] "Col1: Multiplicity of the initial state  Col2: Multiplicity of the final state"
                                                         0                           1

0                                      1.0000000000000000e+00         1.0000000000000000e+00
1                                      1.0000000000000000e+00         1.0000000000000000e+00
2                                      1.0000000000000000e+00         1.0000000000000000e+00
3                                      1.0000000000000000e+00         1.0000000000000000e+00
4                                      1.0000000000000000e+00         1.0000000000000000e+00
5                                      1.0000000000000000e+00         1.0000000000000000e+00
6                                      1.0000000000000000e+00         1.0000000000000000e+00
7                                      1.0000000000000000e+00         1.0000000000000000e+00
8                                      1.0000000000000000e+00         1.0000000000000000e+00
9                                      1.0000000000000000e+00         1.0000000000000000e+00
   &Temperature [&Type "Double"]       2.9814999999999998e+02
$End
$CIS_Energies
   &GeometryIndex 1
   &e0 [&Type "Double"]      -1.1428213599400715e+02  "Ground state energy"
   &multP1 [&Type "Boolean"] false "Do the higher multiplicity too?"
   &mode [&Type "String"] "TDA" "CIS mode: CIS, RPA, TDA, TD-DFT, sTDA, sTD-DFT"
   &dCorr [&Type "Integer"] 0 "(D) Correction algorithm"
   &Method [&Type "String"] "TDA/CIS"
   &totalEnergy [&Type "ArrayOfDoubles", &Dim (10,1)] "Total energy of each state"
                                                         0

0                                     -1.1413606489272979e+02
1                                     -1.1396693358930702e+02
2                                     -1.1394694467422107e+02
3                                     -1.1391708865221624e+02
4                                     -1.1389438135077663e+02
5                                     -1.1386710465018209e+02
6                                     -1.1385367241807172e+02
7                                     -1.1384194437548598e+02
8                                     -1.1378622300630705e+02
9                                     -1.1378361235109242e+02
   &Mult [&Type "ArrayOfIntegers", &Dim (10,1)] "Multiplicity of each state"
                                                         0

0                                                        1
1                                                        1
2                                                        1
3                                                        1
4                                                        1
5                                                        1
6                                                        1
7                                                        1
8                                                        1
9                                                        1
   &RelCorr [&Type "String"] "None" "Relativistic correction (SOC and/or SSC)"
   &NBlocks [&Type "Integer"] 1 "Number of multiplicity blocks"
   &NRoots [&Type "ArrayOfIntegers", &Dim (1,1)] "Number of roots in each block"
                                                         0

0                                                       10
   &NTotalRoots [&Type "Integer"] 10 "Total number of roots"
   &Block [&Type "ArrayOfIntegers", &Dim (10,1)] "Block index of each state"
                                                         0

0                                                        0
1                                                        0
2                                                        0
3                                                        0
4                                                        0
5                                                        0
6                                                        0
7                                                        0
8                                                        0
9                                                        0
   &Root [&Type "ArrayOfIntegers", &Dim (10,1)] "Root index within the block"
                                                         0

0                                                        0
1                                                        1
2                                                        2
3                                                        3
4                                                        4
5                                                        5
6                                                        6
7                                                        7
8                                                        8
9                                                        9
$End
$Single_Point_Data
   &GeometryIndex 1
   &FinalEnergy [&Type "Double"]      -1.1413606489272979e+02  "Final single point energy"
   &Converged [&Type "Boolean"] true
$End
$Calculation_Info
   &GeometryIndex 1
   &Mult [&Type "Integer"] 1
   &Charge [&Type "Integer"] 0
   &NumOfAtoms [&Type "Integer"] 4
   &NumOfElectrons [&Type "Integer"] 16
   &NumOfBasisFuncts [&Type "Integer"] 38
   &NumOfAuxCBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJBasisFuncts [&Type "Integer"] 0
   &NumOfAuxJKBasisFuncts [&Type "Integer"] 0
   &NumOfCABSBasisFuncts [&Type "Integer"] 0
$End
$SCF_Dipole_Moment
   &GeometryIndex 1
   &dipoleMagnitude [&Type "Double", &Units "a.u."]       8.9158915211544842e-01
   &dipoleElecContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Electronic contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                     -5.1172907057639438e-12
2                                      1.2632109422509257e+00
   &dipoleNucContrib [&Type "ArrayOfDoubles", &Dim (3,1)] "Nuclear contribution"
                                                         0

0                                      0.0000000000000000e+00
1                                      0.0000000000000000e+00
2                                     -2.1548000943663741e+00
   &dipoleTotal [&Type "ArrayOfDoubles", &Dim (3,1)] "Total"
                                                         0

0                                      0.0000000000000000e+00
1                                     -5.1172907057639438e-12
2                                     -8.9158915211544842e-01
   &doAtomicDipole [&Type "Boolean"] false
   &Method [&Type "String"] "SCF"
   &Level [&Type "String"] "Relaxed density"
   &Mult [&Type "Integer"] 1
   &State [&Type "Integer"] -1
   &Irrep [&Type "Integer"] 0
$End
$Calculation_Timings
   &GeometryIndex 1
   &GTOINT [&Type "Double"]       1.2690299999999999e-01
   &SCF [&Type "Double"]       9.8938200000000009e-01
   &CIS [&Type "Double"]       8.7969699999999995e-01
   &PROPINT [&Type "Double"]       3.5902000000000100e-02
   &PROP [&Type "Double"]       3.4710000000000019e-02
   &SUM [&Type "Double"]       2.0665939999999998e+00
$End
