D4h SF-ADC2 AVTZ
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@ -412,3 +412,32 @@ $end
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1 4 0 2.295e-01 3.269e-01 0.0324 n n
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2 6 0 7.237e-02 1.062e-01 -0.0163 n n
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3 8 0 3.307e-02 5.038e-02 -0.0237 n n
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4 10 0 9.764e-03 1.503e-02 -0.0249 n n
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5 4 0 3.585e-03 5.826e-03 -0.0250 n n Subspace collapsed.
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6 6 0 1.670e-03 2.881e-03 -0.0250 n n
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7 8 0 6.626e-04 1.147e-03 -0.0251 n n
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8 10 0 2.423e-04 4.249e-04 -0.0251 n n
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9 4 0 1.017e-04 1.800e-04 -0.0251 n n Subspace collapsed.
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10 6 0 4.885e-05 8.885e-05 -0.0251 n n
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11 8 0 1.760e-05 3.231e-05 -0.0251 n n
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12 10 0 8.426e-06 1.553e-05 -0.0251 n n
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13 4 0 3.536e-06 6.719e-06 -0.0251 n n Subspace collapsed.
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14 6 0 2.256e-06 4.360e-06 -0.0251 n n
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15 8 1 7.233e-07 1.398e-06 -0.0251 n y
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16 10 2 3.876e-07 7.539e-07 -0.0251 y y Converged.
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--------------------------------------------------------------------------------
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Davidson Summary:
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------------------------------------------------------------
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State 0: excitation energy = -0.0251 a.u. (converged)
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State 1: excitation energy = -0.0173 a.u. (converged)
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------------------------------------------------------------
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Starting Davidson for excited states of irrep B1g ...
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--------------------------------------------------------------------------------
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It NVec Conv Avg. Norm Max. Norm Conv. states Remark
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--------------------------------------------------------------------------------
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2 0 3.638e-01 5.209e-01 0.2327 n n Guess.
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1 4 0 1.900e-01 2.709e-01 0.0705 n n
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2 6 0 7.010e-02 1.088e-01 0.0292 n n
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3 8 0 3.723e-02 5.733e-02 0.0170 n n
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4 10 0 1.105e-02 1.792e-02 0.0152 n n
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@ -1,27 +0,0 @@
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$comment
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SF-ADC2
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$end
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$molecule
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0 3
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C 0.000000 1.017702 0.000000
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C 1.017702 -0.000000 0.000000
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C -1.017702 0.000000 0.000000
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C -0.000000 -1.017702 0.000000
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H 0.000000 2.092429 0.000000
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H 2.092429 -0.000000 0.000000
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H -0.000000 -2.092429 0.000000
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H -2.092429 0.000000 0.000000
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$end
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$rem
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JOBTYPE = sp
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METHOD = ADC(2)
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BASIS = aug-cc-pVTZ
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MEM_TOTAL = 4000
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MEM_STATIC = 100
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SF_STATES = [2,2,0,0,0,0,0,0]
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SPIN_FLIP = TRUE
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UNRESTRICTED = TRUE
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RPA = FALSE
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$end
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@ -413,3 +413,351 @@ $end
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2 6 0 5.283e-02 8.149e-02 0.0038 n n
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3 8 0 2.154e-02 3.549e-02 -0.0007 n n
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4 10 0 3.147e-03 5.414e-03 -0.0012 n n
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5 4 0 8.269e-04 1.403e-03 -0.0012 n n Subspace collapsed.
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6 6 0 3.627e-04 6.544e-04 -0.0012 n n
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7 8 0 9.145e-05 1.555e-04 -0.0012 n n
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8 10 0 3.915e-05 7.005e-05 -0.0012 n n
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9 4 0 1.332e-05 2.300e-05 -0.0012 n n Subspace collapsed.
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10 6 0 6.917e-06 1.226e-05 -0.0012 n n
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11 8 0 1.412e-06 2.373e-06 -0.0012 n n
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12 10 1 6.592e-07 1.183e-06 -0.0012 n y
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13 4 2 2.199e-07 4.061e-07 -0.0012 y y Converged.
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--------------------------------------------------------------------------------
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Davidson Summary:
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------------------------------------------------------------
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State 0: excitation energy = -0.0012 a.u. (converged)
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State 1: excitation energy = 0.0082 a.u. (converged)
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------------------------------------------------------------
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Starting Davidson for excited states of irrep B1g ...
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--------------------------------------------------------------------------------
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It NVec Conv Avg. Norm Max. Norm Conv. states Remark
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--------------------------------------------------------------------------------
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2 0 3.638e-01 5.209e-01 0.2327 n n Guess.
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1 4 0 1.880e-01 2.691e-01 0.0934 n n
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2 6 0 4.416e-02 6.476e-02 0.0644 n n
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3 8 0 1.853e-02 2.768e-02 0.0582 n n
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4 10 0 2.504e-03 3.553e-03 0.0580 n n
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5 4 0 7.811e-04 1.174e-03 0.0580 n n Subspace collapsed.
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6 6 0 1.861e-04 2.636e-04 0.0580 n n
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7 8 0 5.563e-05 8.212e-05 0.0580 n n
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8 10 0 2.224e-05 3.291e-05 0.0580 n n
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9 4 0 7.553e-06 1.117e-05 0.0580 n n Subspace collapsed.
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10 6 0 2.990e-06 4.240e-06 0.0580 n n
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11 8 0 8.939e-07 1.331e-06 0.0580 n n
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12 10 2 3.029e-07 4.333e-07 0.0580 y y Converged.
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--------------------------------------------------------------------------------
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Davidson Summary:
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------------------------------------------------------------
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State 0: excitation energy = 0.0580 a.u. (converged)
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State 1: excitation energy = 0.0665 a.u. (converged)
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------------------------------------------------------------
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--------------------------------------------------------------------------------
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Excited State Summary
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--------------------------------------------------------------------------------
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Performing a spin-flip ADC calculation
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--------------------------------------------------------------------------------
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Excited state 1 (Ag) [converged]
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----------------------------------------------------------------------------
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Term symbol: 1 (-) B1g R^2 = 4.06128e-07
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Total energy: -154.3955261739 a.u.
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Excitation energy: -0.033673 eV
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Osc. strength: -0.000000
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Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
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<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
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V1^2 = 0.9632, V2^2 = 0.0368
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Important amplitudes:
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occ i occ j vir a vir b v
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-------------------------------------------------------------
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1 (B2g) A 1 (B2g) B 0.5486
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1 (B3g) A 1 (B3g) B -0.5486
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-------------------------------------------------------------
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----------------------------------------------------------------------------
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Excited state 2 (Ag) [converged]
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----------------------------------------------------------------------------
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Term symbol: 2 (-) B1g R^2 = 1.68793e-07
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Total energy: -154.3861058792 a.u.
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Excitation energy: 0.222666 eV
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Osc. strength: 0.000000
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Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
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<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
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V1^2 = 0.9554, V2^2 = 0.0446
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Important amplitudes:
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occ i occ j vir a vir b v
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-------------------------------------------------------------
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1 (B3g) A 1 (B3g) B -0.5559
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1 (B2g) A 1 (B2g) B -0.5559
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-------------------------------------------------------------
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----------------------------------------------------------------------------
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Excited state 3 (B1g) [converged]
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----------------------------------------------------------------------------
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Term symbol: 2 (-) Ag R^2 = 4.33318e-07
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Total energy: -154.3362708836 a.u.
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Excitation energy: 1.578746 eV
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Osc. strength: 0.000000
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Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
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<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
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V1^2 = 0.9234, V2^2 = 0.0766
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Important amplitudes:
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occ i occ j vir a vir b v
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-------------------------------------------------------------
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1 (B3g) A 1 (B2g) B 0.5662
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1 (B2g) A 1 (B3g) B -0.5662
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-------------------------------------------------------------
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----------------------------------------------------------------------------
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Excited state 4 (B1g) [converged]
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----------------------------------------------------------------------------
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Term symbol: 3 (-) Ag R^2 = 4.23297e-07
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Total energy: -154.3277516716 a.u.
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Excitation energy: 1.810565 eV
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Osc. strength: 0.000000
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Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
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<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
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V1^2 = 0.9433, V2^2 = 0.0567
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Important amplitudes:
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occ i occ j vir a vir b v
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-------------------------------------------------------------
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1 (B2g) A 1 (B3g) B 0.5761
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1 (B3g) A 1 (B2g) B 0.5761
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-------------------------------------------------------------
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----------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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Time of ADC calculation: CPU 2565.02 s wall 159618.85 s
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================================================================================
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--------------------------------------------------------------
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Orbital Energies (a.u.) and Symmetries
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--------------------------------------------------------------
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Alpha MOs, Unrestricted
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-- Occupied --
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-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290
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5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
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-- Virtual --
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0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111
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6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u
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0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141
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2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
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0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273
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3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag
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0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339
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5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag
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0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420
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1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u
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0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495
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16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag
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0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587
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8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g
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0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725
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5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag
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0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882
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15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u
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0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958
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11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g
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0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054
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24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u
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1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183
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26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u
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1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272
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20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u
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1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448
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21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u
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1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620
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22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g
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1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810
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11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u
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1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976
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25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g
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1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091
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13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag
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2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380
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37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g
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2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870
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8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u
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2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201
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30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g
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3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397
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23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u
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3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591
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16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g
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3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815
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10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u
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3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960
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45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u
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3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192
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35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g
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4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377
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20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u
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4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687
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50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g
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4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047
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21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u
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5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460
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53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g
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5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925
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23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u
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6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157
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56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g
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7.718 14.913 15.774 17.200 17.200
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58 Ag 59 Ag 60 Ag 46 B2u 46 B3u
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Beta MOs, Unrestricted
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-- Occupied --
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-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695
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1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
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-0.690 -0.536 -0.507 -0.507 -0.385
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5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
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-- Virtual --
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0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102
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6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
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0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143
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5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag
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0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276
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2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u
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0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341
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12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g
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0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423
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3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u
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0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495
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10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u
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0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577
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17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag
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0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702
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9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag
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0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884
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9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u
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0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951
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16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u
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0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055
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17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u
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1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143
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26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag
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1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271
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13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g
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1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422
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10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag
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1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548
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32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g
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1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739
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16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag
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1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920
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17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u
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1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072
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34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u
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2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278
|
||||
19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u
|
||||
2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640
|
||||
20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag
|
||||
2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172
|
||||
21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g
|
||||
3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390
|
||||
15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g
|
||||
3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585
|
||||
32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u
|
||||
3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767
|
||||
17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g
|
||||
3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953
|
||||
34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g
|
||||
3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145
|
||||
19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g
|
||||
4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320
|
||||
26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au
|
||||
4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618
|
||||
13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag
|
||||
4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972
|
||||
27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g
|
||||
4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393
|
||||
28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag
|
||||
5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922
|
||||
55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g
|
||||
5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923
|
||||
43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u
|
||||
6.923 7.160 7.721 14.921 15.783 17.208 17.208
|
||||
45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u
|
||||
--------------------------------------------------------------
|
||||
|
||||
Ground-State Mulliken Net Atomic Charges
|
||||
|
||||
Atom Charge (a.u.) Spin (a.u.)
|
||||
--------------------------------------------------------
|
||||
1 C -0.566995 0.558938
|
||||
2 C -0.566977 0.558856
|
||||
3 C -0.566977 0.558856
|
||||
4 C -0.566995 0.558938
|
||||
5 H 0.566989 -0.058910
|
||||
6 H 0.566983 -0.058884
|
||||
7 H 0.566989 -0.058910
|
||||
8 H 0.566983 -0.058884
|
||||
--------------------------------------------------------
|
||||
Sum of atomic charges = 0.000000
|
||||
Sum of spin charges = 2.000000
|
||||
|
||||
-----------------------------------------------------------------
|
||||
Cartesian Multipole Moments
|
||||
-----------------------------------------------------------------
|
||||
Charge (ESU x 10^10)
|
||||
-0.0000
|
||||
Dipole Moment (Debye)
|
||||
X -0.0000 Y 0.0000 Z -0.0000
|
||||
Tot 0.0000
|
||||
Quadrupole Moments (Debye-Ang)
|
||||
XX -21.7042 XY -0.0000 YY -21.7042
|
||||
XZ -0.0000 YZ 0.0000 ZZ -27.7380
|
||||
Octopole Moments (Debye-Ang^2)
|
||||
XXX 0.0000 XXY 0.0000 XYY 0.0000
|
||||
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
|
||||
YYZ -0.0000 XZZ 0.0000 YZZ 0.0000
|
||||
ZZZ -0.0000
|
||||
Hexadecapole Moments (Debye-Ang^3)
|
||||
XXXX -108.4122 XXXY -0.0000 XXYY -45.3815
|
||||
XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000
|
||||
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||||
XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184
|
||||
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482
|
||||
-----------------------------------------------------------------
|
||||
Archival summary:
|
||||
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\ThuMar2506:19:262021ThuMar2506:19:262021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@
|
||||
|
||||
Total job time: 159722.99s(wall), 2667.70s(cpu)
|
||||
Thu Mar 25 06:19:26 2021
|
||||
|
||||
*************************************************************
|
||||
* *
|
||||
* Thank you very much for using Q-Chem. Have a nice day. *
|
||||
* *
|
||||
*************************************************************
|
||||
|
||||
|
||||
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2
|
||||
input file: 6-31+G_d/CBD_sf_adc2_6_31G_d.inp
|
||||
output file: 6-31+G_d/CBD_sf_adc2_6_31G_d.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem39526
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39526
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem39526
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem39526
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39526/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem39526.0 -- /mnt/beegfs/tmpdir/qchem39526.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem39526
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2
|
||||
input file: AVDZ/CBD_sf_adc2_avdz.inp
|
||||
output file: AVDZ/CBD_sf_adc2_avdz.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem39711
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39711
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem39711
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem39711
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39711/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem39711.0 -- /mnt/beegfs/tmpdir/qchem39711.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem39711
|
||||
@ -1,47 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2
|
||||
input file: AVTZ/CBD_sf_adc2_avtz.inp
|
||||
output file: AVTZ/CBD_sf_adc2_avtz.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem39909
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem39909
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem39909
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem39909
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem39909/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
@ -7,6 +7,6 @@
|
||||
|
||||
#g09 cbutadiene_opt.com
|
||||
|
||||
qchem AVDZ/CBD_sf_adc3_avdz.inp AVDZ/CBD_sf_adc3_avdz.log
|
||||
qchem AVTZ/CBD_sf_adc3_avtz.inp AVTZ/CBD_sf_adc3_avtz.log
|
||||
|
||||
|
||||
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc3
|
||||
input file: 6-31+G_d/CBD_sf_adc3_6_31G_d.inp
|
||||
output file: 6-31+G_d/CBD_sf_adc3_6_31G_d.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem40781
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40781
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40781
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40781
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40781/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem40781.0 -- /mnt/beegfs/tmpdir/qchem40781.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem40781
|
||||
@ -1,49 +0,0 @@
|
||||
You are running Q-Chem version: 5.2.1
|
||||
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
|
||||
unset QCLOCALSCR ...
|
||||
|
||||
#
|
||||
# job setting
|
||||
#
|
||||
local host: compute-3-0.local
|
||||
current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc3
|
||||
input file: AVDZ/CBD_sf_adc3_avdz.inp
|
||||
output file: AVDZ/CBD_sf_adc3_avdz.log
|
||||
nprocs : 0
|
||||
nthreads : 1
|
||||
#
|
||||
# qchem installation setting
|
||||
#
|
||||
QC: /share/apps/common/q-chem/5.2.1
|
||||
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
|
||||
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
|
||||
PARALLEL: -DSERIAL
|
||||
QCMPI: seq
|
||||
#
|
||||
# qchem directory setting
|
||||
#
|
||||
qcrun: qchem40967
|
||||
QCSCRATCH: /mnt/beegfs/tmpdir
|
||||
QCLOCALSCR:
|
||||
QCTMPDIR: /mnt/beegfs/tmpdir
|
||||
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40967
|
||||
QCSAVEDIR:
|
||||
workdirs: /mnt/beegfs/tmpdir/qchem40967
|
||||
workdir0: /mnt/beegfs/tmpdir/qchem40967
|
||||
partmpdirs =
|
||||
#
|
||||
# parallel setting
|
||||
#
|
||||
invalid QCMPI (seq) option
|
||||
QCRSH: ssh
|
||||
QCMPI: seq
|
||||
QCMPIRUN:
|
||||
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40967/hostfile
|
||||
|
||||
#
|
||||
# env setting
|
||||
#
|
||||
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
|
||||
remove work dirs /mnt/beegfs/tmpdir/qchem40967.0 -- /mnt/beegfs/tmpdir/qchem40967.-1
|
||||
rm -rf /mnt/beegfs/tmpdir/qchem40967
|
||||
Loading…
Reference in New Issue
Block a user