From df807238bb4ea52ac7019a93bc058c129e8036a0 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Wed, 3 Feb 2021 22:00:21 +0100 Subject: [PATCH] SF-ADC(3) --- .../sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 | 28 - SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log | 359 ++++++ SF-CIS/AVQZ/CBD_sf_cis_avqz.inp | 16 +- SF-CIS/AVQZ/CBD_sf_cis_avqz.log | 1056 +++++++---------- SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp | 14 +- SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log | 540 +++++---- SF-TDDFT/b3lyp/q_chem | 2 +- SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp | 16 + SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log | 770 +++++++++--- SF-TDDFT/blyp/q_chem | 6 +- .../AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 | 31 - .../wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log | 480 ++++++++ SF-TDDFT/wB97X-V/slurm-1152205.out | 2 + 13 files changed, 2273 insertions(+), 1047 deletions(-) delete mode 100644 SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 delete mode 100644 SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 diff --git a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 deleted file mode 100644 index 11b264c..0000000 --- a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.inp_5725.0 +++ /dev/null @@ -1,28 +0,0 @@ -$comment -SF-ADC3 -$end - -$molecule -0 3 -C -0.78248546 -0.67208001 0.00000000 -C 0.78248546 -0.67208001 0.00000000 -C -0.78248546 0.67208001 0.00000000 -C 0.78248546 0.67208001 0.00000000 -H -1.54227765 -1.43404123 -0.00000000 -H 1.54227765 -1.43404123 0.00000000 -H -1.54227765 1.43404123 0.00000000 -H 1.54227765 1.43404123 -0.00000000 - -$end - -$rem -JOBTYPE = sp -METHOD = ADC(3) -BASIS = aug-cc-pVTZ -MEM_TOTAL = 4000 -MEM_STATIC = 100 -SF_STATES = [2,2,0,0,0,0,0,0] -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -RPA = FALSE -$end diff --git a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log index 6a05d00..4a07835 100644 --- a/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log +++ b/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log @@ -424,3 +424,362 @@ $end 10 6 0 4.301e-05 6.753e-05 -0.0062 n n 11 8 0 1.746e-05 2.956e-05 -0.0062 n n 12 10 0 7.150e-06 1.228e-05 -0.0062 n n + 13 4 0 3.258e-06 5.770e-06 -0.0062 n n Subspace collapsed. + 14 6 0 1.707e-06 3.060e-06 -0.0062 n n + 15 8 1 6.783e-07 1.273e-06 -0.0062 y n + 16 10 2 3.674e-07 6.990e-07 -0.0062 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0062 a.u. (converged) + State 1: excitation energy = 0.0579 a.u. (converged) + ------------------------------------------------------------ + + Starting Davidson for excited states of irrep B1g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.174e-01 5.452e-01 0.0805 n n Guess. + 1 4 0 1.090e-01 1.557e-01 -0.0457 n n + 2 6 0 4.696e-02 7.975e-02 -0.0566 n n + 3 8 0 1.187e-01 2.366e-01 -0.0581 n n + 4 10 0 5.623e-02 1.123e-01 -0.0583 n n + 5 4 0 2.284e-02 4.561e-02 -0.0583 n n Subspace collapsed. + 6 6 0 2.274e-02 4.548e-02 -0.0583 n n + 7 8 0 1.291e-02 2.582e-02 -0.0583 n n + 8 10 0 5.585e-03 1.117e-02 -0.0583 n n + 9 4 0 2.501e-03 5.001e-03 -0.0583 n n Subspace collapsed. + 10 6 0 2.607e-03 5.214e-03 -0.0583 n n + 11 8 0 1.355e-03 2.711e-03 -0.0583 n n + 12 10 0 7.206e-04 1.441e-03 -0.0583 n n + 13 4 1 3.081e-04 6.163e-04 -0.0583 y n Subspace collapsed. + 14 6 1 1.837e-04 3.674e-04 -0.0583 y n + 15 8 1 1.591e-04 3.182e-04 -0.0583 y n + 16 10 1 8.820e-05 1.764e-04 -0.0583 y n + 17 4 1 4.368e-05 8.737e-05 -0.0583 y n Subspace collapsed. + 18 6 1 4.536e-05 9.073e-05 -0.0583 y n + 19 8 1 2.277e-05 4.553e-05 -0.0583 y n + 20 10 1 1.418e-05 2.835e-05 -0.0583 y n + 21 4 1 6.247e-06 1.249e-05 -0.0583 y n Subspace collapsed. + 22 6 1 4.087e-06 8.175e-06 -0.0583 y n + 23 8 1 3.275e-06 6.550e-06 -0.0583 y n + 24 10 1 1.907e-06 3.814e-06 -0.0583 y n + 25 4 1 9.802e-07 1.960e-06 -0.0583 y n Subspace collapsed. + 26 6 1 9.217e-07 1.843e-06 -0.0583 y n + 27 8 1 5.028e-07 1.006e-06 -0.0583 y n + 28 9 2 3.200e-07 6.400e-07 -0.0583 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0583 a.u. (converged) + State 1: excitation energy = 0.0969 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 8.37859e-12 + + Total energy: -154.4449428950 a.u. + Excitation energy: -1.587260 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9345, V2^2 = 0.0655 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.8600 + 1 (B3g) A 2 (B2g) B 0.3484 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 2.26472e-07 + + Total energy: -154.3928012398 a.u. + Excitation energy: -0.168414 eV + + Osc. strength: -0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9229, V2^2 = 0.0771 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6136 + 1 (B3g) A 1 (B3g) B -0.4687 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 6.98960e-07 + + Total energy: -154.3287440267 a.u. + Excitation energy: 1.574672 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.9210, V2^2 = 0.0790 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.6263 + 1 (B3g) A 1 (B3g) B 0.5107 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 6.39999e-07 + + Total energy: -154.2897319027 a.u. + Excitation energy: 2.636246 eV + + Osc. strength: 0.000000 + Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] + [a.u.]: [ 0.000000, 0.000000, 0.000000] + + + V1^2 = 0.8681, V2^2 = 0.1319 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.6418 + 1 (B2g) A 2 (B3g) B -0.6118 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 13624.33 s wall 312223.50 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u + 0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141 + 2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag + 0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u + 0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341 + 8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u + 0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421 + 4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u + 0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500 + 11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u + 0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579 + 5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g + 0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731 + 5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g + 0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885 + 15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u + 0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950 + 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u + 0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052 + 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u + 1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173 + 17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u + 1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257 + 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u + 1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424 + 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag + 1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616 + 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g + 1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803 + 11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u + 1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951 + 12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u + 1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085 + 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u + 2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362 + 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u + 2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819 + 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g + 2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189 + 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u + 3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430 + 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g + 3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571 + 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u + 3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788 + 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u + 3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992 + 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u + 4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185 + 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag + 4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368 + 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au + 4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636 + 36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u + 4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052 + 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g + 5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485 + 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g + 5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045 + 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag + 6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979 + 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g + 7.705 14.797 17.069 17.531 17.566 + 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + + Beta MOs, Unrestricted + -- Occupied -- +-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.692 -0.556 -0.535 -0.452 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag + 0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141 + 5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u + 0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276 + 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g + 0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343 + 8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u + 0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414 + 3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g + 0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499 + 10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g + 0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576 + 12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g + 0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725 + 6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag + 0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844 + 14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u + 0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944 + 6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g + 0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055 + 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u + 1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146 + 18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au + 1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260 + 22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u + 1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419 + 10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag + 1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558 + 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u + 1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755 + 12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u + 1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924 + 11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g + 1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068 + 14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag + 2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286 + 12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u + 2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757 + 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u + 2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160 + 15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u + 3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337 + 17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u + 3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564 + 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g + 3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783 + 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag + 3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927 + 18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag + 3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134 + 17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g + 4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351 + 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au + 4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630 + 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g + 4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022 + 40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag + 5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258 + 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g + 5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770 + 43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g + 5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768 + 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u + 6.958 6.983 7.707 14.806 17.076 17.539 17.575 + 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.560237 0.559616 + 2 C -0.560237 0.559616 + 3 C -0.560237 0.559616 + 4 C -0.560237 0.559616 + 5 H 0.560237 -0.059616 + 6 H 0.560237 -0.059616 + 7 H 0.560237 -0.059616 + 8 H 0.560237 -0.059616 + -------------------------------------------------------- + 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 -20.6961 XY -0.0000 YY -22.7421 + XZ 0.0000 YZ -0.0000 ZZ -27.9466 + 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 -133.4626 XXXY -0.0000 XXYY -32.2192 + XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedFeb321:12:032021WedFeb321:12:032021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.66897\\@ + + Total job time: 312299.92s(wall), 13699.55s(cpu) + Wed Feb 3 21:12:03 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp index baeb280..f41f75c 100644 --- a/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.inp @@ -3,7 +3,7 @@ SCF_GUESS $end $molecule -0 3 +0 1 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 @@ -17,10 +17,10 @@ $end $rem JOBTYPE = sp METHOD = HF -BASIS = aug-cc-pVDZ +BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 100 +MAX_SCF_CYCLES = 1 UNRESTRICTED = TRUE RPA = FALSE $end @@ -32,7 +32,15 @@ SF-CIS $end $molecule -read +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 $end $rem diff --git a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log index ea1469b..752940e 100644 --- a/SF-CIS/AVQZ/CBD_sf_cis_avqz.log +++ b/SF-CIS/AVQZ/CBD_sf_cis_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp -qchem AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ +qchem AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,18 +73,18 @@ qchem AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Fri Jan 29 13:05:16 2021 + Q-Chem begins on Tue Feb 2 14:37:44 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem39930// + Scratch files written to /mnt/beegfs/tmpdir/qchem29229// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 -NAlpha2: 30 +NAlpha2: 28 NElect 28 -Mult 3 +Mult 1 Checking the input file for inconsistencies... ...done. @@ -96,7 +96,7 @@ SCF_GUESS $end $molecule -0 3 +0 1 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 @@ -110,10 +110,10 @@ $end $rem JOBTYPE = sp METHOD = HF -BASIS = aug-cc-pVDZ +BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 100 +MAX_SCF_CYCLES = 1 UNRESTRICTED = TRUE RPA = FALSE $end @@ -135,9 +135,9 @@ $end Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees - There are 15 alpha and 13 beta electrons - Requested basis set is aug-cc-pVDZ - There are 56 shells and 128 basis functions + There are 14 alpha and 14 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB @@ -155,9 +155,9 @@ $end H ( 7) H ( 8) 5.828965 - A cutoff of 1.0D-12 yielded 1534 shell pairs - There are 8094 function pairs ( 9178 Cartesian) - Smallest overlap matrix eigenvalue = 5.52E-04 + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 @@ -181,172 +181,21 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -150.8513121821 2.87e-03 - 2 -152.0734262071 3.67e-03 - 3 -152.3052410004 1.02e-03 - 4 -152.3246275753 3.76e-04 - 5 -152.3292850296 1.69e-04 - 6 -152.3314260829 1.88e-04 - 7 -152.3288845629 1.22e-04 - 8 -152.3279021043 2.74e-05 - 9 -152.3279519527 1.66e-05 - 10 -152.3279766103 1.21e-05 - 11 -152.3280009246 7.94e-06 - 12 -152.3280142521 5.61e-06 - 13 -152.3280238058 2.96e-06 - 14 -152.3280266327 1.31e-06 - 15 -152.3280269797 9.14e-07 - 16 -152.3280271749 4.15e-07 - 17 -152.3280272138 1.29e-07 - 18 -152.3280272157 5.06e-08 - 19 -152.3280272160 1.89e-08 - 20 -152.3280272160 9.12e-09 - 21 -152.3280272160 3.84e-09 - 22 -152.3280272160 1.07e-09 - 23 -152.3280272160 2.86e-10 Convergence criterion met - --------------------------------------- - SCF time: CPU 7.70s wall 8.00s - = 2.020313538 - SCF energy in the final basis set = -152.3280272160 - Total energy in the final basis set = -152.3280272160 + 1 -150.8548341102 7.43e-04 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter - -------------------------------------------------------------- - Orbital Energies (a.u.) and Symmetries - -------------------------------------------------------------- - Alpha MOs, Unrestricted - -- Occupied -- --11.492 -11.492 -11.492 -11.492 -0.859 -0.833 -0.793 -0.765 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.428 -0.407 -0.379 -0.353 -0.349 -0.329 -0.292 - 3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag - -- Virtual -- - -0.115 -0.096 -0.085 -0.047 -0.023 0.018 0.039 0.040 - 1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g - 0.052 0.071 0.079 0.086 0.103 0.111 0.133 0.133 - 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 2 B2g 7 Ag - 0.133 0.138 0.142 0.150 0.159 0.188 0.198 0.206 - 2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u - 0.216 0.217 0.271 0.285 0.298 0.329 0.337 0.337 - 8 B2u 8 B1g 9 B3u 9 B2u 3 B1u 9 B1g 3 B3g 3 B2g - 0.370 0.385 0.389 0.405 0.410 0.419 0.452 0.452 - 4 B1u 10 Ag 10 B2u 3 Au 10 B3u 11 Ag 11 B2u 11 B3u - 0.454 0.462 0.467 0.481 0.482 0.495 0.513 0.518 - 5 B1u 12 Ag 10 B1g 11 B1g 4 B2g 4 B3g 12 B2u 12 B3u - 0.531 0.591 0.603 0.615 0.622 0.624 0.655 0.655 - 13 Ag 5 B2g 14 Ag 13 B2u 4 Au 5 B3g 13 B3u 12 B1g - 0.663 0.711 0.718 0.730 0.738 0.756 0.765 0.769 - 5 Au 13 B1g 14 B3u 6 B1u 14 B2u 15 Ag 6 B2g 14 B1g - 0.802 0.849 0.889 0.905 0.921 0.922 0.977 0.988 - 6 B3g 16 Ag 15 B2u 15 B3u 6 Au 17 Ag 16 B3u 16 B2u - 1.024 1.155 1.165 1.178 1.182 1.273 1.338 1.469 - 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u 17 B1g 18 B2u - 1.594 1.625 1.636 1.642 1.643 1.646 1.649 1.672 - 18 B1g 7 B1u 19 Ag 7 B3g 19 B3u 8 B1u 7 B2g 7 Au - 1.696 1.708 1.724 1.728 1.733 1.750 1.778 1.780 - 19 B2u 8 B3g 19 B1g 8 B2g 20 Ag 8 Au 20 B1g 20 B3u - 1.807 1.816 1.831 1.832 1.843 1.862 1.866 1.869 - 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au 21 B2u 22 Ag - 1.879 1.928 1.949 1.955 1.958 1.983 1.984 1.987 - 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u 23 Ag 23 B3u - 2.121 - 23 B1g - - Beta MOs, Unrestricted - -- Occupied -- --11.484 -11.484 -11.484 -11.484 -0.808 -0.779 -0.749 -0.718 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.423 -0.398 -0.378 -0.340 -0.284 - 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag - -- Virtual -- - -0.074 -0.037 -0.015 -0.014 0.018 0.019 0.033 0.039 - 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 4 B1g - 0.045 0.063 0.063 0.075 0.083 0.088 0.107 0.134 - 5 B2u 1 Au 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag - 0.142 0.143 0.145 0.159 0.160 0.160 0.178 0.190 - 7 B2u 7 B3u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g - 0.202 0.213 0.220 0.220 0.279 0.288 0.309 0.334 - 9 Ag 8 B3u 8 B1g 8 B2u 9 B3u 9 B2u 3 B1u 9 B1g - 0.342 0.345 0.387 0.391 0.392 0.409 0.413 0.421 - 3 B3g 3 B2g 10 Ag 10 B2u 4 B1u 3 Au 10 B3u 11 Ag - 0.455 0.455 0.469 0.473 0.474 0.484 0.505 0.511 - 11 B2u 11 B3u 10 B1g 12 Ag 5 B1u 11 B1g 4 B2g 4 B3g - 0.521 0.527 0.539 0.607 0.610 0.617 0.636 0.637 - 12 B2u 12 B3u 13 Ag 14 Ag 5 B2g 13 B2u 4 Au 5 B3g - 0.659 0.662 0.686 0.718 0.731 0.748 0.759 0.775 - 13 B3u 12 B1g 5 Au 13 B1g 14 B3u 14 B2u 15 Ag 14 B1g - 0.782 0.817 0.848 0.861 0.890 0.917 0.928 0.961 - 6 B1u 6 B2g 6 B3g 16 Ag 15 B2u 15 B3u 17 Ag 6 Au - 0.983 0.994 1.028 1.161 1.169 1.184 1.190 1.281 - 16 B3u 16 B2u 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u - 1.344 1.481 1.601 1.655 1.667 1.669 1.672 1.676 - 17 B1g 18 B2u 18 B1g 7 B1u 19 B3u 19 Ag 7 B3g 8 B1u - 1.678 1.701 1.716 1.734 1.736 1.742 1.755 1.775 - 7 B2g 7 Au 19 B2u 8 B3g 20 Ag 19 B1g 8 B2g 8 Au - 1.786 1.793 1.810 1.820 1.835 1.836 1.845 1.866 - 20 B3u 20 B1g 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au - 1.870 1.871 1.882 1.931 1.955 1.959 1.971 1.987 - 21 B2u 22 Ag 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u - 1.989 1.995 2.125 - 23 Ag 23 B3u 23 B1g - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) Spin (a.u.) - -------------------------------------------------------- - 1 C -0.069033 0.474537 - 2 C -0.069033 0.474537 - 3 C -0.069033 0.474537 - 4 C -0.069033 0.474537 - 5 H 0.069033 0.025463 - 6 H 0.069033 0.025463 - 7 H 0.069033 0.025463 - 8 H 0.069033 0.025463 - -------------------------------------------------------- - 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 -34.6870 XY -0.0000 YY -33.2668 - XZ 0.0000 YZ -0.0000 ZZ -33.0638 - 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 -718.4080 XXXY -0.0000 XXYY -185.8731 - XYYY -0.0000 YYYY -565.5307 XXXZ 0.0000 - XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 - XXZZ -132.7808 XYZZ 0.0000 YYZZ -106.7353 - XZZZ 0.0000 YZZZ -0.0000 ZZZZ -49.4940 - ----------------------------------------------------------------- -Archival summary: -1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2913:05:252021FriJan2913:05:252021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.328027\\@ - - Total job time: 8.46s(wall), 7.84s(cpu) - Fri Jan 29 13:05:25 2021 - - ************************************************************* - * * - * Thank you very much for using Q-Chem. Have a nice day. * - * * - ************************************************************* - - Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp -qchem AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ +qchem AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -418,19 +267,18 @@ qchem AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Fri Jan 29 13:05:25 2021 + Q-Chem begins on Tue Feb 2 14:39:48 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem39930// + Scratch files written to /mnt/beegfs/tmpdir/qchem29229// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 -The previous job contains 0 fragments, simply inherited here Checking the input file for inconsistencies... ...done. @@ -443,7 +291,15 @@ SF-CIS $end $molecule -read +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 $end $rem @@ -517,83 +373,58 @@ $end Bang C. Huynh ----------------------------------------------------------------------- Hartree-Fock - Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual). - - Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397: - - Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting. - A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 23.3280604036 3.68e-02 - 2 -90.4736055879 1.91e-02 - 3 -105.4604309854 1.38e-02 - 4 -118.9155891900 1.17e-02 - 5 -120.7127915282 1.09e-02 - 6 -123.2635657792 9.57e-03 - 7 -126.2535860684 9.13e-03 - 8 -126.1908695608 9.11e-03 - 9 -126.9104242856 9.12e-03 - 10 -129.6679722665 8.80e-03 - 11 -130.1411609630 8.62e-03 - 12 -131.6546194182 8.05e-03 - 13 -131.7534275709 8.06e-03 - 14 -131.8724111375 8.01e-03 - 15 -131.8658178727 8.01e-03 - 16 -131.8884364100 8.00e-03 - 17 -148.4466996674 3.76e-03 - 18 -150.0991250871 2.67e-03 - 19 -152.3178537149 5.90e-04 - 20 -152.4486483776 2.51e-04 - 21 -152.5100912831 1.97e-04 - 22 -152.5600679380 1.79e-04 - 23 -152.6045608543 1.49e-04 - 24 -152.6403937723 6.75e-05 - 25 -152.6429775340 2.16e-05 - 26 -152.6434989176 1.10e-05 - 27 -152.6436547751 1.05e-05 - 28 -152.6438583243 4.59e-06 - 29 -152.6439236622 3.65e-06 - 30 -152.6439418850 2.70e-06 - 31 -152.6439663839 1.29e-06 - 32 -152.6439728557 3.32e-07 - 33 -152.6439729587 1.50e-07 - 34 -152.6439729736 9.82e-08 - 35 -152.6439729845 1.79e-08 - 36 -152.6439729849 5.50e-09 - 37 -152.6439729849 3.60e-09 - 38 -152.6439729849 1.28e-09 - 39 -152.6439729849 1.81e-10 Convergence criterion met + 1 -151.9632097525 1.06e-03 + 2 -152.0208468113 1.13e-03 + 3 -152.3396269467 1.75e-04 + 4 -152.3542654355 8.42e-05 + 5 -152.3619739839 7.59e-05 + 6 -152.3662431487 8.36e-05 + 7 -152.3594229408 5.92e-05 + 8 -152.3599344926 3.58e-05 + 9 -152.3621514215 1.43e-05 + 10 -152.3623652184 5.87e-06 + 11 -152.3624276216 3.61e-06 + 12 -152.3624508632 2.02e-06 + 13 -152.3624594052 1.11e-06 + 14 -152.3624626386 5.73e-07 + 15 -152.3624635611 3.27e-07 + 16 -152.3624638729 1.58e-07 + 17 -152.3624639174 5.98e-08 + 18 -152.3624639232 1.89e-08 + 19 -152.3624639238 9.09e-09 + 20 -152.3624639239 4.10e-09 + 21 -152.3624639240 1.24e-09 + 22 -152.3624639240 4.68e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 2330.86s wall 2331.00s - = 6.225372817 - SCF energy in the final basis set = -152.6439729849 - Total energy in the final basis set = -152.6439729849 + SCF time: CPU 1331.86s wall 1333.00s + = 2.420576273 + SCF energy in the final basis set = -152.3624639240 + Total energy in the final basis set = -152.3624639240 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- - 1 0 10 0.005991 0.001034 - 2 0 10 0.007227 0.001388 - 3 0 10 0.003368 0.000624 - 4 0 10 0.004026 0.000625 - 5 0 10 0.004231 0.000912 - 6 0 10 0.001450 0.000317 - 7 0 10 0.000611 0.000181 - 8 2 8 0.000357 0.000106 - 9 5 5 0.001508 0.001114 - 10 5 5 0.000358 0.000278 - 11 4 6 0.000506 0.000433 - 12 6 4 0.000130 0.000116 - 13 8 2 0.000020 0.000016 - 14 9 1 0.000005 0.000002 - 15 10 0 0.000003 0.000001 Roots Converged + 1 0 10 0.004862 0.000579 + 2 0 10 0.001400 0.000246 + 3 0 10 0.006422 0.001913 + 4 0 10 0.003315 0.000689 + 5 0 10 0.001960 0.000447 + 6 0 10 0.001275 0.000459 + 7 0 10 0.002121 0.001265 + 8 3 7 0.001080 0.000411 + 9 4 6 0.000499 0.000178 + 10 4 6 0.000141 0.000050 + 11 5 5 0.000028 0.000009 + 12 8 2 0.000007 0.000002 + 13 10 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- @@ -601,125 +432,132 @@ $end (The first "excited" state might be the ground state) --------------------------------------------------- - Excited state 1: excitation energy (eV) = -0.3622 - Total energy for state 1: -152.65728458 au - : 5.4812 - D( 12) --> V( 12) amplitude = -0.2937 - S( 1) --> S( 2) amplitude = 0.3957 alpha - S( 2) --> S( 1) amplitude = 0.8098 alpha + Excited state 1: excitation energy (eV) = -0.1724 + Total energy for state 1: -152.36879866 au + : 0.9317 + D( 9) --> V( 3) amplitude = 0.2480 + D( 10) --> V( 9) amplitude = -0.1869 + D( 11) --> V( 3) amplitude = 0.2486 + D( 13) --> V( 5) amplitude = 0.2208 + S( 1) --> V( 1) amplitude = 0.4806 alpha + S( 1) --> V( 15) amplitude = 0.1627 alpha + S( 2) --> S( 1) amplitude = 0.6356 alpha + S( 2) --> V( 4) amplitude = 0.2334 alpha - Excited state 2: excitation energy (eV) = 0.1567 - Total energy for state 2: -152.63821503 au - : 4.3029 - D( 9) --> V( 8) amplitude = 0.2490 - D( 9) --> V( 21) amplitude = 0.3031 - D( 10) --> V( 13) amplitude = -0.2113 - D( 10) --> V( 25) amplitude = -0.3369 - D( 11) --> V( 1) amplitude = 0.3902 - D( 11) --> V( 14) amplitude = -0.2998 - D( 11) --> V( 61) amplitude = -0.1569 - D( 13) --> V( 6) amplitude = 0.3562 - D( 13) --> V( 18) amplitude = -0.3324 - S( 2) --> V( 7) amplitude = 0.1984 alpha + Excited state 2: excitation energy (eV) = 0.0099 + Total energy for state 2: -152.36210116 au + : 1.9638 + S( 1) --> S( 1) amplitude = 0.1551 alpha + S( 2) --> V( 1) amplitude = 0.8966 alpha + S( 2) --> V( 15) amplitude = 0.2003 alpha - Excited state 3: excitation energy (eV) = 0.1663 - Total energy for state 3: -152.63786004 au - : 4.2841 - D( 9) --> V( 13) amplitude = -0.2037 - D( 9) --> V( 25) amplitude = -0.3261 - D( 10) --> V( 8) amplitude = 0.2658 - D( 10) --> V( 21) amplitude = 0.3215 - D( 11) --> V( 6) amplitude = 0.3448 - D( 11) --> V( 18) amplitude = -0.3234 - D( 13) --> V( 1) amplitude = 0.4156 - D( 13) --> V( 14) amplitude = -0.3165 - D( 13) --> V( 61) amplitude = -0.1636 + Excited state 3: excitation energy (eV) = 0.2208 + Total energy for state 3: -152.35434846 au + : 1.4065 + D( 9) --> V( 5) amplitude = -0.1642 + D( 10) --> V( 1) amplitude = -0.1762 + D( 13) --> V( 3) amplitude = -0.1739 + S( 1) --> V( 9) amplitude = 0.2326 alpha + S( 2) --> S( 2) amplitude = 0.8649 alpha + S( 2) --> V( 6) amplitude = 0.1928 alpha - Excited state 4: excitation energy (eV) = 0.1890 - Total energy for state 4: -152.63702683 au - : 10.1452 - D( 9) --> V( 1) amplitude = -0.3409 - D( 9) --> V( 14) amplitude = 0.2673 - D( 10) --> V( 6) amplitude = -0.3155 - D( 10) --> V( 18) amplitude = 0.2988 - D( 11) --> V( 8) amplitude = -0.2732 - D( 11) --> V( 21) amplitude = -0.3283 - D( 12) --> V( 7) amplitude = 0.1872 - D( 13) --> V( 13) amplitude = 0.2292 - D( 13) --> V( 25) amplitude = 0.3617 + Excited state 4: excitation energy (eV) = 0.2861 + Total energy for state 4: -152.35195176 au + : 2.2149 + D( 9) --> V( 4) amplitude = 0.3065 + D( 9) --> V( 10) amplitude = 0.2005 + D( 10) --> V( 7) amplitude = -0.2237 + D( 10) --> V( 12) amplitude = -0.3044 + D( 11) --> S( 1) amplitude = 0.1653 + D( 12) --> V( 2) amplitude = -0.4228 + D( 12) --> V( 8) amplitude = 0.1703 + D( 13) --> S( 2) amplitude = -0.3432 + D( 13) --> V( 6) amplitude = 0.2014 + D( 13) --> V( 11) amplitude = -0.3165 + S( 1) --> V( 2) amplitude = -0.2399 alpha + S( 2) --> V( 3) amplitude = 0.1975 alpha - Excited state 5: excitation energy (eV) = 0.2100 - Total energy for state 5: -152.63625386 au - : 4.3076 - D( 9) --> V( 6) amplitude = -0.3069 - D( 9) --> V( 18) amplitude = 0.2922 - D( 10) --> V( 1) amplitude = -0.3696 - D( 10) --> V( 14) amplitude = 0.2871 - D( 10) --> V( 61) amplitude = 0.1530 - D( 11) --> V( 13) amplitude = 0.2250 - D( 11) --> V( 25) amplitude = 0.3565 - D( 13) --> V( 8) amplitude = -0.2932 - D( 13) --> V( 21) amplitude = -0.3500 - S( 1) --> V( 7) amplitude = 0.1814 alpha + Excited state 5: excitation energy (eV) = 0.2944 + Total energy for state 5: -152.35164400 au + : 1.9702 + D( 9) --> S( 2) amplitude = -0.3968 + D( 9) --> V( 11) amplitude = -0.1601 + D( 10) --> V( 2) amplitude = -0.2874 + D( 11) --> S( 2) amplitude = -0.3340 + D( 11) --> V( 6) amplitude = -0.1745 + D( 13) --> V( 4) amplitude = 0.3372 + D( 13) --> V( 10) amplitude = 0.1729 + S( 1) --> V( 12) amplitude = -0.2840 alpha + S( 1) --> V( 13) amplitude = 0.3444 alpha + S( 2) --> V( 5) amplitude = 0.2051 alpha - Excited state 6: excitation energy (eV) = 1.1518 - Total energy for state 6: -152.60164460 au - : 5.4358 - S( 1) --> S( 1) amplitude = 0.6338 alpha - S( 2) --> S( 2) amplitude = 0.7033 alpha + Excited state 6: excitation energy (eV) = 0.3506 + Total energy for state 6: -152.34958088 au + : 1.9650 + D( 9) --> V( 6) amplitude = 0.2171 + D( 9) --> V( 11) amplitude = -0.2085 + D( 10) --> V( 2) amplitude = -0.3860 + D( 11) --> S( 2) amplitude = 0.3523 + D( 12) --> V( 12) amplitude = -0.2005 + D( 13) --> S( 1) amplitude = -0.4592 + D( 13) --> V( 4) amplitude = 0.1811 + D( 13) --> V( 10) amplitude = 0.2015 + S( 1) --> V( 13) amplitude = -0.3715 alpha - Excited state 7: excitation energy (eV) = 1.1657 - Total energy for state 7: -152.60113382 au - : 5.1646 - D( 9) --> S( 2) amplitude = 0.3945 - D( 10) --> V( 12) amplitude = -0.3845 - D( 10) --> V( 17) amplitude = -0.1722 - D( 13) --> S( 1) amplitude = -0.7213 + Excited state 7: excitation energy (eV) = 0.4571 + Total energy for state 7: -152.34566533 au + : 2.1841 + D( 9) --> V( 2) amplitude = -0.3857 + D( 9) --> V( 8) amplitude = 0.1565 + D( 10) --> S( 2) amplitude = -0.2791 + D( 10) --> V( 6) amplitude = 0.1838 + D( 10) --> V( 11) amplitude = -0.2806 + D( 11) --> V( 2) amplitude = 0.1539 + D( 12) --> S( 1) amplitude = -0.2413 + D( 12) --> V( 4) amplitude = 0.2718 + D( 12) --> V( 10) amplitude = 0.2055 + D( 13) --> V( 7) amplitude = -0.2459 + D( 13) --> V( 12) amplitude = -0.3220 + S( 1) --> V( 4) amplitude = 0.2211 alpha + S( 2) --> V( 1) amplitude = -0.3285 alpha - Excited state 8: excitation energy (eV) = 1.3693 - Total energy for state 8: -152.59365388 au - : 5.1756 - D( 9) --> V( 12) amplitude = 0.3822 - D( 9) --> V( 17) amplitude = 0.1711 - D( 10) --> S( 2) amplitude = -0.4581 - D( 11) --> S( 1) amplitude = 0.6844 + Excited state 8: excitation energy (eV) = 0.6000 + Total energy for state 8: -152.34041573 au + : 0.8539 + D( 9) --> V( 3) amplitude = -0.2403 + D( 10) --> V( 9) amplitude = 0.1780 + D( 11) --> V( 3) amplitude = -0.2290 + D( 13) --> V( 5) amplitude = -0.2103 + S( 1) --> V( 1) amplitude = -0.4728 alpha + S( 1) --> V( 15) amplitude = -0.1506 alpha + S( 2) --> S( 1) amplitude = 0.6848 alpha + S( 2) --> V( 4) amplitude = 0.2220 alpha - Excited state 9: excitation energy (eV) = 1.6857 - Total energy for state 9: -152.58202382 au - : 4.6259 - D( 9) --> S( 2) amplitude = -0.2057 - D( 9) --> V( 23) amplitude = 0.2256 - D( 10) --> V( 26) amplitude = -0.2256 - D( 11) --> V( 7) amplitude = 0.4145 - D( 12) --> V( 8) amplitude = -0.1669 - D( 12) --> V( 21) amplitude = -0.1838 - D( 13) --> V( 9) amplitude = -0.1825 - D( 13) --> V( 15) amplitude = 0.3298 - S( 1) --> V( 25) amplitude = 0.2016 alpha - S( 2) --> V( 1) amplitude = 0.4003 alpha - S( 2) --> V( 14) amplitude = -0.2359 alpha + Excited state 9: excitation energy (eV) = 0.7647 + Total energy for state 9: -152.33436085 au + : 1.7311 + D( 9) --> V( 5) amplitude = -0.3318 + D( 10) --> V( 1) amplitude = -0.3882 + D( 11) --> V( 5) amplitude = -0.1849 + D( 13) --> V( 3) amplitude = -0.4095 + S( 1) --> V( 9) amplitude = 0.4403 alpha + S( 1) --> V( 21) amplitude = -0.1573 alpha + S( 2) --> S( 2) amplitude = -0.4197 alpha - Excited state 10: excitation energy (eV) = 1.7653 - Total energy for state 10: -152.57909924 au - : 4.6053 - D( 9) --> V( 26) amplitude = -0.2414 - D( 10) --> S( 2) amplitude = -0.2054 - D( 10) --> V( 23) amplitude = 0.2681 - D( 11) --> V( 9) amplitude = -0.1996 - D( 11) --> V( 15) amplitude = 0.3419 - D( 12) --> V( 25) amplitude = 0.1658 - D( 13) --> V( 2) amplitude = 0.1593 - D( 13) --> V( 7) amplitude = 0.4880 - S( 1) --> V( 8) amplitude = -0.1562 alpha - S( 1) --> V( 21) amplitude = -0.1700 alpha - S( 2) --> V( 6) amplitude = 0.2432 alpha - S( 2) --> V( 18) amplitude = -0.1937 alpha + Excited state 10: excitation energy (eV) = 0.8537 + Total energy for state 10: -152.33109278 au + : 1.8423 + D( 10) --> S( 2) amplitude = -0.2408 + D( 13) --> V( 13) amplitude = 0.3106 + S( 1) --> S( 1) amplitude = 0.7592 alpha + S( 1) --> V( 4) amplitude = 0.2388 alpha + S( 2) --> V( 1) amplitude = -0.1949 alpha --------------------------------------------------- SETman timing summary (seconds) - CPU time 6602.47s + CPU time 6082.05s System time 0.00s - Wall time 6618.76s + Wall time 6089.98s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries @@ -727,266 +565,266 @@ $end Alpha MOs, Unrestricted -- Occupied -- --11.396 -11.396 -11.396 -11.396 -0.866 -0.841 -0.812 -0.791 +-11.473 -11.473 -11.473 -11.473 -0.851 -0.821 -0.793 -0.766 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.486 -0.470 -0.452 -0.444 -0.439 -0.382 -0.327 - 1 B1u 1 B2g 1 B3g 3 Ag 1 Au 3 B3u 3 B2u + -0.424 -0.397 -0.391 -0.387 -0.362 -0.361 -0.260 + 3 Ag 3 B2u 4 Ag 3 B3u 3 B1g 4 B3u 1 B1u -- Virtual -- - -0.115 -0.035 0.016 0.020 0.022 0.040 0.041 0.056 - 3 B1g 4 Ag 4 B3u 5 Ag 4 B2u 4 B1g 5 B3u 5 B2u - 0.078 0.090 0.094 0.096 0.096 0.097 0.098 0.100 - 2 B1u 6 Ag 6 B3u 6 B2u 2 B3g 2 B2g 5 B1g 7 Ag - 0.104 0.110 0.112 0.117 0.126 0.146 0.164 0.168 - 7 B3u 7 B2u 6 B1g 2 Au 8 Ag 7 B1g 9 Ag 8 B3u - 0.176 0.181 0.210 0.217 0.225 0.238 0.239 0.243 - 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g - 0.243 0.256 0.258 0.259 0.279 0.284 0.289 0.292 - 9 B1g 10 Ag 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g - 0.292 0.294 0.298 0.299 0.300 0.300 0.316 0.323 - 3 Au 4 B3g 5 B1u 4 B2g 12 B2u 12 Ag 12 B3u 11 B1g - 0.336 0.345 0.381 0.396 0.399 0.399 0.400 0.405 - 13 Ag 4 Au 5 Au 14 Ag 5 B3g 5 B2g 12 B1g 13 B2u - 0.407 0.408 0.426 0.431 0.449 0.463 0.475 0.477 - 6 B1u 13 B3u 13 B1g 14 B3u 6 B2g 6 B3g 15 Ag 14 B2u - 0.491 0.563 0.565 0.568 0.583 0.588 0.615 0.616 + -0.082 -0.069 -0.051 -0.035 -0.020 -0.010 0.016 0.040 + 1 B2g 4 B2u 1 B3g 4 B1g 5 Ag 1 Au 5 B3u 5 B2u + 0.044 0.046 0.055 0.069 0.083 0.092 0.096 0.097 + 6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 7 Ag 7 B3u 7 B2u + 0.097 0.101 0.101 0.108 0.119 0.133 0.147 0.152 + 6 B1g 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u + 0.156 0.159 0.196 0.198 0.202 0.229 0.231 0.233 + 8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g 4 B1u 3 B2g + 0.236 0.241 0.242 0.244 0.272 0.274 0.276 0.280 + 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 10 B1g 11 Ag + 0.282 0.294 0.294 0.296 0.298 0.299 0.307 0.309 + 3 Au 12 B2u 12 Ag 5 B1u 4 B3g 4 B2g 11 B1g 12 B3u + 0.331 0.352 0.380 0.391 0.391 0.392 0.394 0.394 + 13 Ag 4 Au 5 Au 13 B2u 12 B1g 14 Ag 5 B3g 5 B2g + 0.397 0.417 0.425 0.429 0.452 0.462 0.471 0.476 + 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 6 B2g 14 B2u 6 B3g + 0.484 0.529 0.530 0.539 0.554 0.568 0.606 0.609 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u - 0.616 0.632 0.636 0.643 0.646 0.653 0.666 0.668 - 16 B2u 16 B1g 6 Au 7 B1u 17 B2u 8 B1u 17 B3u 19 Ag - 0.677 0.692 0.692 0.693 0.698 0.702 0.705 0.709 - 18 B2u 7 B3g 7 B2g 19 B2u 18 B3u 9 B1u 17 B1g 20 Ag - 0.716 0.723 0.724 0.741 0.746 0.765 0.771 0.774 - 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 22 Ag 7 Au 9 B2g - 0.779 0.789 0.790 0.793 0.800 0.804 0.806 0.811 - 9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u - 0.812 0.818 0.820 0.823 0.842 0.843 0.851 0.859 - 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 10 Au 24 Ag 22 B3u - 0.860 0.872 0.883 0.887 0.889 0.893 0.904 0.909 - 19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g - 0.911 0.931 0.935 0.943 0.951 0.961 0.967 0.978 + 0.613 0.619 0.629 0.633 0.638 0.641 0.650 0.665 + 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 17 B3u 8 B1u 18 B2u + 0.667 0.677 0.678 0.684 0.687 0.693 0.693 0.705 + 19 Ag 18 B3u 19 B2u 7 B2g 7 B3g 17 B1g 9 B1u 19 B3u + 0.705 0.711 0.713 0.731 0.732 0.756 0.758 0.762 + 20 Ag 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g + 0.771 0.771 0.783 0.789 0.791 0.795 0.797 0.803 + 11 B1u 9 B3g 8 Au 20 B2u 23 Ag 18 B1g 20 B3u 21 B2u + 0.804 0.805 0.817 0.819 0.832 0.836 0.839 0.846 + 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g + 0.850 0.872 0.875 0.876 0.883 0.886 0.893 0.902 + 22 B3u 20 B1g 21 B1g 23 B3u 22 B2u 11 B2g 25 Ag 11 B3g + 0.903 0.922 0.929 0.933 0.947 0.958 0.961 0.972 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u - 0.981 0.991 1.031 1.032 1.039 1.068 1.071 1.072 - 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 26 B3u 26 B2u 24 B1g - 1.115 1.120 1.128 1.134 1.134 1.162 1.189 1.204 - 12 Au 28 Ag 13 B2g 25 B1g 14 B1u 27 B2u 27 B3u 13 B3g - 1.228 1.268 1.295 1.298 1.298 1.310 1.343 1.344 - 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag 27 B1g 28 B2u - 1.416 1.435 1.440 1.479 1.488 1.491 1.506 1.524 - 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 15 B1u 30 B2u 30 B3u - 1.529 1.549 1.551 1.553 1.583 1.588 1.590 1.597 - 15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 31 B2u 30 B1g - 1.597 1.605 1.624 1.653 1.665 1.672 1.689 1.695 - 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 16 Au 33 Ag 32 B3u - 1.720 1.721 1.761 1.778 1.797 1.799 1.814 1.821 - 17 B1u 32 B2u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g - 1.851 1.853 1.879 1.902 1.915 1.954 1.964 1.980 - 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 36 Ag 35 B3u - 1.982 1.983 1.990 1.994 2.000 2.010 2.021 2.022 - 19 B1u 18 B3g 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag - 2.041 2.042 2.048 2.059 2.064 2.066 2.071 2.088 - 38 Ag 36 B3u 37 B3u 20 B1u 37 B2u 35 B1g 19 B2g 38 B3u - 2.098 2.114 2.114 2.115 2.122 2.126 2.149 2.165 - 39 Ag 19 B3g 36 B1g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u - 2.176 2.177 2.209 2.223 2.225 2.237 2.251 2.256 - 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u - 2.259 2.267 2.267 2.279 2.281 2.297 2.308 2.311 + 0.977 0.980 1.025 1.029 1.035 1.057 1.061 1.063 + 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u + 1.112 1.113 1.121 1.124 1.130 1.156 1.178 1.200 + 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g + 1.218 1.260 1.280 1.282 1.298 1.307 1.338 1.342 + 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g + 1.398 1.431 1.435 1.460 1.468 1.482 1.496 1.499 + 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u + 1.530 1.541 1.546 1.552 1.581 1.585 1.587 1.588 + 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u + 1.595 1.601 1.623 1.645 1.651 1.667 1.672 1.676 + 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u + 1.704 1.718 1.744 1.761 1.772 1.778 1.810 1.817 + 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g + 1.839 1.842 1.869 1.897 1.905 1.948 1.950 1.967 + 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u + 1.971 1.972 1.977 1.978 1.986 1.999 2.006 2.009 + 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag + 2.022 2.026 2.032 2.040 2.043 2.051 2.055 2.068 + 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u + 2.084 2.097 2.103 2.107 2.108 2.123 2.131 2.154 + 39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u + 2.164 2.168 2.190 2.202 2.202 2.219 2.237 2.240 + 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g + 2.246 2.250 2.251 2.262 2.267 2.284 2.288 2.292 20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag - 2.314 2.322 2.327 2.329 2.332 2.337 2.340 2.353 - 24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u - 2.367 2.374 2.375 2.379 2.381 2.394 2.398 2.411 - 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 24 B2g 42 B2u 40 B1g - 2.417 2.419 2.420 2.436 2.449 2.450 2.456 2.469 - 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au 26 B1u 47 Ag - 2.473 2.490 2.492 2.494 2.499 2.511 2.519 2.531 - 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g 45 B3u 26 B2g - 2.532 2.539 2.547 2.551 2.559 2.587 2.596 2.599 - 43 B1g 45 B2u 46 B3u 24 Au 48 Ag 26 B3g 25 Au 47 B3u - 2.627 2.629 2.630 2.639 2.648 2.648 2.657 2.671 - 26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u - 2.681 2.714 2.724 2.730 2.738 2.749 2.788 2.841 - 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g 29 B1u 28 B2g 50 Ag - 2.845 2.849 2.852 2.871 2.892 2.907 2.918 2.936 - 29 B2g 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 50 B2u - 2.944 2.953 2.979 3.053 3.056 3.096 3.114 3.123 - 49 B1g 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag - 3.168 3.171 3.179 3.192 3.202 3.271 3.276 3.282 - 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 52 B1g - 3.287 3.317 3.321 3.351 3.379 3.412 3.538 3.543 - 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 54 B2u 53 B1g - 3.645 3.684 3.700 3.740 3.977 5.779 5.807 5.813 + 2.300 2.312 2.313 2.315 2.319 2.319 2.330 2.344 + 24 B1u 40 B2u 23 B2g 45 Ag 41 B3u 22 B3g 42 B3u 43 B3u + 2.351 2.355 2.357 2.366 2.367 2.381 2.382 2.392 + 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g + 2.406 2.412 2.414 2.425 2.437 2.438 2.443 2.461 + 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au 26 B1u 25 B2g + 2.469 2.475 2.477 2.480 2.486 2.501 2.509 2.515 + 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g + 2.524 2.528 2.535 2.540 2.543 2.572 2.583 2.585 + 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u + 2.614 2.615 2.619 2.623 2.631 2.644 2.647 2.663 + 28 B1u 26 Au 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 45 B1g + 2.663 2.706 2.713 2.720 2.722 2.741 2.774 2.816 + 48 B3u 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g + 2.830 2.838 2.844 2.845 2.879 2.893 2.896 2.921 + 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag 48 B1g 28 Au + 2.930 2.936 2.967 3.039 3.042 3.079 3.098 3.114 + 49 B1g 50 B2u 50 B3u 29 B3g 51 B3u 51 B2u 29 Au 52 Ag + 3.148 3.150 3.168 3.174 3.202 3.265 3.265 3.268 + 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag 30 B3g 52 B3u + 3.277 3.297 3.307 3.335 3.357 3.406 3.522 3.526 + 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u + 3.624 3.666 3.696 3.726 3.965 5.725 5.751 5.760 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g - 5.849 5.866 5.900 5.908 5.913 5.928 5.936 5.960 - 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g 33 B1u 56 B3u - 5.964 5.982 5.998 6.012 6.023 6.032 6.035 6.037 - 32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B2u 56 B1g 58 B3u - 6.055 6.056 6.057 6.090 6.093 6.095 6.098 6.125 - 32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 60 Ag - 6.130 6.133 6.143 6.146 6.158 6.174 6.174 6.177 - 58 B1g 33 Au 34 B3g 34 B2g 60 B3u 59 B2u 35 B2g 61 Ag - 6.197 6.201 6.209 6.228 6.247 6.274 6.295 6.338 - 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u - 6.352 6.362 6.404 6.413 6.417 6.430 6.435 6.452 - 35 Au 36 B1u 63 Ag 62 B2u 62 B3u 36 B3g 36 B2g 37 B1u - 6.463 6.471 6.475 6.492 6.494 6.497 6.507 6.508 - 61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g 62 B1g 37 B3g - 6.516 6.519 6.523 6.528 6.530 6.545 6.558 6.561 - 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag 38 B3g 63 B1g - 6.561 6.564 6.571 6.578 6.584 6.592 6.592 6.595 - 39 B2g 37 Au 38 Au 40 B1u 64 B2u 67 Ag 65 B3u 41 B1u - 6.598 6.600 6.601 6.604 6.618 6.619 6.620 6.620 - 40 B2g 66 B3u 39 B3g 65 B2u 66 B2u 64 B1g 41 B2g 39 Au - 6.621 6.650 6.658 6.667 6.670 6.677 6.677 6.685 - 40 B3g 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u - 6.699 6.703 6.713 6.714 6.718 6.728 6.749 6.755 - 68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au - 6.757 6.771 6.772 6.781 6.801 6.816 6.816 6.817 - 67 B1g 43 B1u 69 B2u 42 Au 70 Ag 68 B1g 70 B2u 43 B2g - 6.826 6.869 6.870 6.903 6.915 6.944 6.972 7.027 - 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g - 7.029 7.148 7.195 7.200 7.227 7.289 7.303 7.336 + 5.800 5.831 5.852 5.864 5.870 5.892 5.912 5.916 + 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u + 5.930 5.946 5.961 5.983 5.988 5.990 5.993 5.997 + 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u 56 B1g 58 B2u + 6.013 6.019 6.022 6.047 6.049 6.060 6.066 6.090 + 32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 33 Au + 6.102 6.109 6.120 6.120 6.125 6.128 6.141 6.148 + 58 B1g 34 B3g 34 B2g 60 Ag 60 B3u 59 B2u 61 Ag 35 B2g + 6.149 6.179 6.181 6.216 6.217 6.231 6.274 6.310 + 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g 61 B2u 61 B3u + 6.312 6.330 6.361 6.377 6.384 6.389 6.403 6.408 + 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u + 6.424 6.430 6.438 6.449 6.450 6.464 6.467 6.471 + 38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au + 6.478 6.480 6.494 6.498 6.498 6.523 6.526 6.528 + 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g 39 B2g 37 Au + 6.529 6.533 6.544 6.544 6.561 6.571 6.572 6.572 + 66 Ag 38 Au 63 B1g 40 B1u 64 B2u 67 Ag 41 B1u 65 B3u + 6.574 6.574 6.577 6.578 6.587 6.589 6.594 6.595 + 65 B2u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 64 B1g 66 B2u + 6.595 6.620 6.637 6.638 6.645 6.653 6.658 6.662 + 39 Au 65 B1g 40 Au 68 Ag 66 B1g 67 B3u 42 B1u 67 B2u + 6.681 6.682 6.693 6.693 6.697 6.705 6.713 6.732 + 68 B3u 42 B2g 41 B3g 69 Ag 69 B3u 68 B2u 42 B3g 41 Au + 6.742 6.748 6.749 6.751 6.773 6.793 6.796 6.801 + 42 Au 67 B1g 69 B2u 43 B1u 70 Ag 43 B2g 68 B1g 43 B3g + 6.803 6.850 6.851 6.887 6.888 6.918 6.956 7.001 + 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g + 7.010 7.127 7.178 7.183 7.210 7.271 7.285 7.311 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u - 7.489 7.759 7.805 7.807 7.842 8.125 8.183 8.192 + 7.466 7.699 7.745 7.746 7.780 8.078 8.137 8.147 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag - 8.195 8.243 8.262 8.269 8.346 8.454 8.466 8.467 + 8.149 8.197 8.217 8.224 8.302 8.417 8.429 8.430 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag - 8.467 8.478 8.485 8.492 8.535 8.588 8.631 8.638 + 8.430 8.441 8.448 8.455 8.498 8.549 8.592 8.600 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u - 8.651 8.662 8.669 8.679 8.709 8.710 8.740 8.741 - 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au 77 B1g 78 B2u - 8.793 9.299 9.304 9.313 9.429 21.204 21.335 21.485 + 8.613 8.624 8.633 8.641 8.672 8.674 8.702 8.705 + 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u + 8.758 9.261 9.267 9.275 9.393 21.132 21.262 21.412 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u - 21.600 + 21.527 80 B1g Beta MOs, Unrestricted -- Occupied -- --11.364 -11.364 -11.364 -11.364 -0.717 -0.687 -0.655 -0.620 +-11.467 -11.467 -11.467 -11.467 -0.808 -0.783 -0.740 -0.713 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.488 -0.481 -0.472 -0.454 -0.256 + -0.428 -0.407 -0.371 -0.344 -0.252 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- - -0.043 -0.004 0.024 0.033 0.042 0.044 0.048 0.058 - 4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 5 B2u 4 B1g 1 B2g - 0.060 0.067 0.086 0.087 0.092 0.093 0.097 0.128 - 6 Ag 1 B3g 6 B3u 6 B2u 7 Ag 5 B1g 1 Au 2 B1u - 0.130 0.132 0.138 0.142 0.142 0.147 0.150 0.155 - 7 B3u 8 Ag 6 B1g 2 B2g 7 B1g 9 Ag 2 B3g 8 B3u - 0.156 0.160 0.168 0.185 0.200 0.205 0.210 0.228 - 7 B2u 8 B2u 2 Au 8 B1g 9 B3u 3 B1u 9 B2u 3 B3g - 0.232 0.236 0.239 0.241 0.242 0.265 0.273 0.277 - 3 B2g 10 Ag 10 B2u 4 B1u 10 B3u 9 B1g 11 Ag 10 B1g - 0.281 0.285 0.288 0.293 0.296 0.305 0.309 0.312 - 3 Au 11 B3u 11 B2u 12 B2u 12 Ag 11 B1g 12 B3u 4 B2g - 0.314 0.325 0.331 0.371 0.383 0.393 0.404 0.406 - 4 B3g 5 B1u 13 Ag 4 Au 12 B1g 5 Au 13 B2u 13 B3u - 0.411 0.413 0.415 0.418 0.433 0.476 0.500 0.501 - 5 B3g 5 B2g 13 B1g 14 Ag 14 B3u 14 B2u 6 B1u 15 Ag - 0.506 0.506 0.519 0.530 0.533 0.539 0.562 0.568 - 16 Ag 14 B1g 15 B2u 6 B2g 6 B3g 15 B3u 15 B1g 17 Ag - 0.622 0.624 0.629 0.630 0.644 0.647 0.658 0.669 - 18 Ag 16 B3u 16 B1g 16 B2u 17 B2u 7 B1u 17 B3u 18 B2u - 0.678 0.679 0.680 0.683 0.687 0.687 0.689 0.694 - 8 B1u 6 Au 18 B3u 19 Ag 7 B3g 7 B2g 19 B2u 17 B1g - 0.709 0.710 0.718 0.723 0.726 0.730 0.732 0.749 - 20 Ag 9 B1u 21 Ag 19 B3u 8 B3g 8 B2g 10 B1u 7 Au - 0.769 0.781 0.782 0.784 0.788 0.791 0.792 0.795 - 11 B1u 22 Ag 20 B2u 8 Au 9 B2g 9 B3g 18 B1g 20 B3u - 0.801 0.812 0.824 0.829 0.833 0.836 0.842 0.842 - 23 Ag 21 B2u 21 B3u 24 Ag 10 B2g 9 Au 19 B1g 10 B3g - 0.843 0.858 0.867 0.883 0.887 0.897 0.907 0.909 - 12 B1u 22 B3u 10 Au 20 B1g 21 B1g 11 B2g 25 Ag 22 B2u - 0.914 0.915 0.926 0.930 0.935 0.942 0.966 0.973 - 11 B3g 23 B3u 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g - 0.976 0.978 0.989 1.000 1.035 1.040 1.052 1.060 - 25 B3u 22 B1g 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 26 B2u - 1.069 1.076 1.113 1.126 1.143 1.144 1.147 1.158 - 24 B1g 26 B3u 28 Ag 25 B1g 13 B2g 14 B1u 12 Au 27 B2u - 1.184 1.233 1.233 1.291 1.298 1.300 1.304 1.321 - 27 B3u 26 B1g 13 B3g 13 Au 14 B3g 14 B2g 29 Ag 28 B3u - 1.361 1.362 1.402 1.434 1.436 1.475 1.477 1.481 - 28 B2u 27 B1g 30 Ag 29 B3u 29 B2u 30 B2u 28 B1g 14 Au - 1.503 1.545 1.551 1.568 1.577 1.580 1.582 1.590 - 30 B3u 31 Ag 15 B1u 29 B1g 15 B2g 31 B3u 31 B2u 15 B3g - 1.599 1.603 1.623 1.635 1.637 1.645 1.658 1.687 - 30 B1g 16 B1u 15 Au 16 B2g 16 B3g 31 B1g 32 Ag 33 Ag - 1.690 1.717 1.718 1.741 1.758 1.766 1.783 1.788 - 32 B3u 17 B1u 32 B2u 16 Au 33 B3u 34 Ag 32 B1g 33 B2u - 1.812 1.827 1.850 1.858 1.879 1.902 1.933 1.969 + -0.030 -0.028 -0.026 -0.012 0.006 0.022 0.023 0.035 + 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 5 B2u + 0.037 0.047 0.051 0.056 0.064 0.079 0.083 0.095 + 4 B1g 6 Ag 1 Au 6 B3u 6 B2u 5 B1g 6 B1g 7 Ag + 0.097 0.098 0.102 0.111 0.111 0.121 0.126 0.138 + 2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g + 0.150 0.156 0.156 0.164 0.199 0.204 0.208 0.232 + 9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g + 0.235 0.238 0.239 0.243 0.246 0.247 0.276 0.278 + 3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g + 0.282 0.285 0.285 0.295 0.297 0.302 0.306 0.309 + 11 Ag 3 Au 11 B3u 12 B2u 12 Ag 4 B3g 5 B1u 4 B2g + 0.313 0.314 0.338 0.356 0.385 0.393 0.397 0.399 + 11 B1g 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B3g + 0.399 0.401 0.402 0.422 0.429 0.447 0.473 0.478 + 5 B2g 13 B2u 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u + 0.480 0.489 0.490 0.533 0.540 0.551 0.557 0.571 + 6 B2g 6 B3g 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g + 0.610 0.613 0.613 0.622 0.637 0.642 0.646 0.661 + 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u + 0.666 0.670 0.673 0.683 0.684 0.689 0.691 0.699 + 17 B3u 19 Ag 18 B2u 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g + 0.700 0.710 0.712 0.721 0.725 0.736 0.737 0.759 + 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 7 Au + 0.773 0.775 0.781 0.782 0.788 0.792 0.799 0.802 + 22 Ag 11 B1u 9 B3g 9 B2g 8 Au 20 B2u 23 Ag 18 B1g + 0.804 0.809 0.810 0.810 0.820 0.823 0.837 0.839 + 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag + 0.853 0.854 0.861 0.878 0.881 0.882 0.890 0.892 + 19 B1g 10 Au 22 B3u 20 B1g 23 B3u 21 B1g 11 B2g 22 B2u + 0.900 0.906 0.907 0.923 0.932 0.944 0.954 0.965 + 25 Ag 23 B2u 11 B3g 24 B3u 24 B2u 26 Ag 12 B2g 22 B1g + 0.966 0.978 0.983 0.983 1.030 1.038 1.041 1.062 + 12 B3g 13 B1u 25 B3u 23 B1g 11 Au 27 Ag 25 B2u 24 B1g + 1.067 1.068 1.115 1.120 1.129 1.129 1.134 1.154 + 26 B3u 26 B2u 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u + 1.179 1.205 1.228 1.269 1.285 1.285 1.308 1.310 + 27 B3u 13 B3g 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag + 1.351 1.351 1.402 1.433 1.442 1.464 1.480 1.485 + 28 B2u 27 B1g 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u + 1.508 1.510 1.544 1.549 1.549 1.568 1.583 1.588 + 30 B3u 15 B1u 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u + 1.590 1.595 1.597 1.605 1.627 1.655 1.656 1.677 + 31 B2u 30 B1g 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 33 Ag + 1.678 1.686 1.715 1.721 1.747 1.764 1.776 1.783 + 16 Au 32 B3u 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u + 1.813 1.819 1.845 1.851 1.877 1.901 1.910 1.950 17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u - 1.969 1.984 1.986 1.986 1.991 1.994 1.997 2.017 - 36 Ag 34 B1g 35 B3u 18 B3g 35 B2u 18 B2g 19 B1u 37 Ag - 2.024 2.025 2.037 2.040 2.049 2.058 2.066 2.071 - 36 B2u 18 Au 36 B3u 37 B3u 38 Ag 37 B2u 35 B1g 20 B1u - 2.082 2.091 2.108 2.117 2.121 2.124 2.127 2.142 - 19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 40 Ag 19 B3g 21 B1u - 2.153 2.193 2.198 2.202 2.250 2.254 2.265 2.266 - 38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 20 B3g 42 Ag 39 B3u - 2.269 2.287 2.290 2.291 2.297 2.301 2.311 2.313 - 19 Au 21 B3g 40 B3u 23 B1u 20 Au 43 Ag 39 B2u 38 B1g - 2.315 2.333 2.336 2.342 2.345 2.354 2.357 2.368 - 22 B2g 44 Ag 40 B2u 24 B1u 41 B3u 45 Ag 42 B3u 22 B3g - 2.369 2.377 2.389 2.389 2.391 2.391 2.401 2.402 - 23 B2g 43 B3u 41 B2u 39 B1g 23 B3g 25 B1u 21 Au 24 B2g - 2.410 2.421 2.430 2.435 2.438 2.446 2.452 2.462 - 42 B2u 46 Ag 40 B1g 43 B2u 44 B3u 24 B3g 41 B1g 26 B1u - 2.472 2.475 2.481 2.493 2.504 2.507 2.510 2.526 - 22 Au 47 Ag 25 B2g 44 B2u 45 B3u 23 Au 27 B1u 42 B1g - 2.531 2.536 2.537 2.538 2.539 2.540 2.564 2.580 - 48 Ag 25 B3g 43 B1g 45 B2u 26 B2g 24 Au 46 B3u 47 B3u - 2.588 2.606 2.628 2.637 2.639 2.644 2.656 2.657 - 26 B3g 25 Au 44 B1g 28 B1u 46 B2u 27 B2g 47 B2u 26 Au - 2.668 2.673 2.699 2.705 2.715 2.718 2.730 2.742 - 48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 46 B1g 48 B2u 47 B1g - 2.803 2.813 2.836 2.838 2.859 2.869 2.886 2.898 - 28 B2g 29 B2g 28 B3g 50 Ag 49 B3u 27 Au 51 Ag 49 B2u - 2.910 2.915 2.935 2.952 2.955 3.053 3.074 3.075 - 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u - 3.133 3.134 3.142 3.165 3.185 3.188 3.217 3.286 - 52 Ag 29 Au 50 B1g 30 B1u 30 B2g 52 B2u 51 B1g 30 B3g - 3.286 3.292 3.305 3.315 3.315 3.333 3.384 3.413 - 53 Ag 52 B3u 53 B2u 53 B3u 52 B1g 54 Ag 30 Au 54 B3u - 3.530 3.534 3.638 3.682 3.701 3.737 3.982 5.846 + 1.956 1.974 1.975 1.976 1.980 1.988 1.991 2.006 + 36 Ag 19 B1u 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u + 2.009 2.014 2.027 2.034 2.040 2.048 2.051 2.053 + 18 Au 37 Ag 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g + 2.063 2.075 2.090 2.107 2.108 2.110 2.119 2.127 + 19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 19 B3g 21 B1u 40 Ag + 2.139 2.164 2.168 2.179 2.215 2.218 2.223 2.236 + 38 B2u 22 B1u 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au + 2.248 2.249 2.252 2.261 2.262 2.276 2.281 2.294 + 21 B3g 39 B3u 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g + 2.296 2.297 2.309 2.319 2.323 2.324 2.325 2.327 + 44 Ag 38 B1g 24 B1u 40 B2u 23 B2g 45 Ag 22 B3g 41 B3u + 2.337 2.357 2.364 2.367 2.370 2.377 2.380 2.386 + 42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 42 B2u + 2.388 2.398 2.409 2.417 2.421 2.433 2.439 2.444 + 24 B2g 40 B1g 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au + 2.446 2.465 2.476 2.479 2.481 2.485 2.488 2.506 + 26 B1u 25 B2g 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g + 2.513 2.517 2.528 2.530 2.538 2.546 2.546 2.576 + 45 B3u 26 B2g 43 B1g 45 B2u 24 Au 48 Ag 46 B3u 26 B3g + 2.586 2.588 2.620 2.623 2.627 2.631 2.633 2.651 + 25 Au 47 B3u 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u + 2.651 2.668 2.669 2.716 2.723 2.724 2.725 2.743 + 27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g + 2.783 2.819 2.833 2.842 2.848 2.850 2.885 2.899 + 28 B2g 29 B2g 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag + 2.903 2.924 2.938 2.943 2.972 3.045 3.048 3.086 + 48 B1g 28 Au 50 B2u 49 B1g 50 B3u 29 B3g 51 B3u 51 B2u + 3.104 3.120 3.151 3.154 3.171 3.177 3.207 3.268 + 29 Au 52 Ag 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag + 3.268 3.272 3.285 3.301 3.308 3.338 3.361 3.412 + 30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u + 3.526 3.528 3.626 3.668 3.699 3.730 3.967 5.737 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u - 5.863 5.877 5.879 5.887 5.918 5.938 5.954 5.964 - 56 Ag 31 B2g 31 B3g 32 B1u 57 Ag 56 B2u 32 B3g 33 B1u - 5.975 5.977 5.984 6.006 6.019 6.030 6.058 6.058 - 31 Au 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B2u 56 B1g - 6.058 6.060 6.077 6.081 6.094 6.120 6.126 6.127 - 58 B3u 59 Ag 32 Au 33 B3g 34 B1u 57 B1g 59 B3u 35 B1u - 6.132 6.140 6.149 6.168 6.170 6.178 6.189 6.202 - 33 B2g 60 Ag 58 B1g 34 B2g 33 Au 34 B3g 60 B3u 59 B2u - 6.203 6.209 6.224 6.233 6.243 6.255 6.282 6.301 - 35 B2g 61 Ag 60 B2u 59 B1g 35 B3g 62 Ag 34 Au 60 B1g - 6.320 6.371 6.376 6.408 6.432 6.439 6.449 6.482 - 61 B2u 61 B3u 35 Au 36 B1u 62 B3u 63 Ag 62 B2u 36 B3g - 6.486 6.497 6.505 6.508 6.519 6.521 6.524 6.527 - 36 B2g 61 B1g 37 B1u 64 Ag 38 B1u 62 B1g 63 B3u 63 B2u - 6.529 6.534 6.536 6.544 6.552 6.557 6.558 6.560 - 37 B2g 36 Au 37 B3g 64 B3u 65 Ag 38 B2g 66 Ag 39 B1u - 6.561 6.568 6.570 6.570 6.577 6.577 6.583 6.589 - 63 B1g 38 B3g 67 Ag 64 B2u 40 B1u 65 B3u 37 Au 39 B2g - 6.600 6.601 6.608 6.608 6.619 6.621 6.625 6.626 - 40 B2g 66 B3u 38 Au 39 B3g 64 B1g 65 B2u 41 B1u 66 B2u - 6.628 6.645 6.646 6.650 6.653 6.656 6.680 6.682 - 39 Au 68 Ag 41 B2g 40 B3g 65 B1g 42 B1u 66 B1g 67 B2u - 6.682 6.686 6.690 6.691 6.707 6.708 6.725 6.730 - 67 B3u 40 Au 68 B3u 42 B2g 69 Ag 41 B3g 68 B2u 69 B3u - 6.752 6.760 6.762 6.778 6.782 6.820 6.824 6.824 - 41 Au 43 B1u 67 B1g 42 B3g 69 B2u 43 B2g 68 B1g 42 Au - 6.839 6.841 6.845 6.878 6.878 6.898 6.931 6.981 - 43 B3g 70 Ag 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B2u - 6.981 7.052 7.058 7.165 7.194 7.213 7.241 7.300 - 71 B3u 72 Ag 70 B1g 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u - 7.327 7.352 7.504 7.696 7.741 7.743 7.778 8.074 + 5.763 5.771 5.818 5.845 5.863 5.878 5.882 5.905 + 31 B2g 31 B3g 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g + 5.920 5.931 5.942 5.954 5.972 5.985 5.994 5.999 + 33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u + 6.005 6.007 6.022 6.027 6.027 6.048 6.055 6.068 + 56 B1g 58 B2u 34 B1u 33 B3g 32 Au 33 B2g 59 B3u 35 B1u + 6.069 6.097 6.112 6.118 6.124 6.130 6.131 6.138 + 57 B1g 33 Au 58 B1g 34 B3g 60 Ag 60 B3u 34 B2g 59 B2u + 6.143 6.152 6.153 6.182 6.191 6.224 6.226 6.242 + 61 Ag 35 B2g 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g + 6.284 6.318 6.333 6.335 6.378 6.382 6.398 6.403 + 61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g + 6.413 6.416 6.435 6.441 6.449 6.461 6.465 6.475 + 62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u + 6.481 6.484 6.485 6.490 6.503 6.504 6.513 6.528 + 37 B3g 36 Au 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g + 6.530 6.539 6.541 6.547 6.551 6.552 6.563 6.573 + 37 Au 66 Ag 39 B2g 40 B1u 38 Au 63 B1g 64 B2u 67 Ag + 6.574 6.575 6.577 6.579 6.582 6.590 6.591 6.591 + 41 B1u 65 B3u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 65 B2u + 6.598 6.598 6.602 6.627 6.637 6.641 6.647 6.655 + 39 Au 66 B2u 64 B1g 65 B1g 40 Au 68 Ag 66 B1g 67 B3u + 6.660 6.665 6.685 6.689 6.696 6.699 6.702 6.710 + 42 B1u 67 B2u 42 B2g 68 B3u 41 B3g 69 Ag 69 B3u 68 B2u + 6.721 6.736 6.748 6.751 6.752 6.754 6.777 6.795 + 42 B3g 41 Au 69 B2u 42 Au 43 B1u 67 B1g 70 Ag 43 B2g + 6.802 6.803 6.814 6.854 6.854 6.890 6.894 6.928 + 43 B3g 68 B1g 70 B2u 71 Ag 70 B3u 43 Au 69 B1g 71 B3u + 6.962 7.006 7.017 7.132 7.178 7.186 7.216 7.273 + 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u + 7.296 7.310 7.464 7.703 7.749 7.750 7.785 8.082 72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u - 8.133 8.142 8.145 8.194 8.213 8.220 8.298 8.415 + 8.140 8.150 8.152 8.200 8.221 8.227 8.305 8.419 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u - 8.428 8.429 8.429 8.440 8.447 8.454 8.498 8.543 + 8.432 8.433 8.433 8.443 8.450 8.458 8.501 8.552 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag - 8.587 8.602 8.608 8.626 8.633 8.643 8.674 8.674 - 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au - 8.700 8.705 8.758 9.267 9.273 9.282 9.400 21.226 + 8.595 8.602 8.615 8.626 8.636 8.644 8.674 8.677 + 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u + 8.704 8.708 8.760 9.263 9.269 9.277 9.394 21.136 77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag - 21.355 21.506 21.620 + 21.267 21.416 21.531 80 B2u 80 B3u 80 B1g -------------------------------------------------------------- @@ -994,46 +832,46 @@ $end Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- - 1 C -0.000282 1.425757 - 2 C -0.000282 1.425757 - 3 C -0.000282 1.425757 - 4 C -0.000282 1.425757 - 5 H 0.000282 -0.925757 - 6 H 0.000282 -0.925757 - 7 H 0.000282 -0.925757 - 8 H 0.000282 -0.925757 + 1 C -0.047987 0.432519 + 2 C -0.047987 0.432519 + 3 C -0.047987 0.432519 + 4 C -0.047987 0.432519 + 5 H 0.047987 0.067481 + 6 H 0.047987 0.067481 + 7 H 0.047987 0.067481 + 8 H 0.047987 0.067481 -------------------------------------------------------- - Sum of atomic charges = 0.000000 + Sum of atomic charges = -0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) - 0.0000 + -0.0000 Dipole Moment (Debye) - X 0.0000 Y 0.0000 Z 0.0000 + X -0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) - XX -29.3192 XY 0.0000 YY -30.1003 - XZ -0.0000 YZ 0.0000 ZZ -32.5746 + XX -35.9275 XY 0.0000 YY -32.7313 + XZ -0.0000 YZ -0.0000 ZZ -31.6187 Octopole Moments (Debye-Ang^2) - XXX 0.0000 XXY 0.0000 XYY 0.0000 - YYY 0.0000 XXZ -0.0000 XYZ 0.0000 + 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 -637.2489 XXXY 0.0000 XXYY -200.1344 - XYYY 0.0000 YYYY -516.8395 XXXZ 0.0000 + XXXX -744.5625 XXXY 0.0000 XXYY -174.0012 + XYYY 0.0000 YYYY -552.3197 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 - XXZZ -118.6516 XYZZ -0.0000 YYZZ -97.5645 - XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1210 + XXZZ -127.8461 XYZZ 0.0000 YYZZ -103.8342 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -51.3080 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2915:34:382021FriJan2915:34:382021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.643973\\@ +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueFeb216:43:332021TueFeb216:43:332021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.362464\\@ - Total job time: 8953.46s(wall), 8935.84s(cpu) - Fri Jan 29 15:34:38 2021 + Total job time: 7425.56s(wall), 7416.47s(cpu) + Tue Feb 2 16:43:33 2021 ************************************************************* * * diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp index ed7c16b..fd24c71 100644 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp @@ -17,10 +17,10 @@ $end $rem JOBTYPE = sp METHOD = B3LYP -BASIS = aug-cc-pVDZ +BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 100 +MAX_SCF_CYCLES = 200 UNRESTRICTED = TRUE RPA = FALSE $end @@ -32,7 +32,15 @@ SF-B3LYP $end $molecule -read +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 $end $rem diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log index 7400617..325202f 100644 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp -qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.0 /mnt/beegfs/tmpdir/qchem39726/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.0 /mnt/beegfs/tmpdir/qchem39726/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.0 /mnt/beegfs/tmpdir/qchem39181/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Fri Jan 29 11:19:59 2021 + Q-Chem begins on Wed Feb 3 17:00:04 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem39181// + Scratch files written to /mnt/beegfs/tmpdir/qchem39726// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -110,10 +110,10 @@ $end $rem JOBTYPE = sp METHOD = B3LYP -BASIS = aug-cc-pVDZ +BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 100 +MAX_SCF_CYCLES = 200 UNRESTRICTED = TRUE RPA = FALSE $end @@ -136,8 +136,8 @@ $end Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees There are 15 alpha and 13 beta electrons - Requested basis set is aug-cc-pVDZ - There are 56 shells and 128 basis functions + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB @@ -155,9 +155,9 @@ $end H ( 7) H ( 8) 5.828965 - A cutoff of 1.0D-12 yielded 1534 shell pairs - There are 8094 function pairs ( 9178 Cartesian) - Smallest overlap matrix eigenvalue = 5.52E-04 + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 @@ -183,106 +183,206 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -152.8965266604 2.80e-03 - 2 -153.4464255484 2.47e-03 - 3 -153.3271550364 3.54e-03 - 4 -153.5413851567 4.08e-04 - 5 -153.5442068809 9.60e-05 - 6 -153.5446616104 5.63e-05 - 7 -153.5449670522 5.72e-05 - 8 -153.5444805457 5.50e-05 - 9 -153.5401877240 7.61e-05 - 10 -153.5403063224 7.89e-05 - 11 -153.5407542942 7.56e-05 - 12 -153.5441442714 7.43e-05 - 13 -153.5428666491 4.61e-05 - 14 -153.5419138442 5.23e-05 - 15 -153.5414168835 5.41e-05 - 16 -153.5411034620 5.36e-05 - 17 -153.5409391937 5.14e-05 - 18 -153.5409391942 5.16e-05 - 19 -153.5406570616 5.42e-05 - 20 -153.5406021806 5.29e-05 - 21 -153.5406092381 5.37e-05 - 22 -153.5404478194 5.37e-05 - 23 -153.5409496787 4.69e-05 - 24 -153.5413905150 4.68e-05 - 25 -153.5410431233 4.37e-05 - 26 -153.5403483436 4.48e-05 - 27 -153.5407459366 3.95e-05 - 28 -153.5408390176 3.90e-05 - 29 -153.5409376830 3.79e-05 - 30 -153.5410544752 3.81e-05 - 31 -153.5408991188 3.81e-05 - 32 -153.5408380010 3.83e-05 - 33 -153.5409934030 3.81e-05 - 34 -153.5409243841 3.81e-05 - 35 -153.5411343754 3.79e-05 - 36 -153.5411482958 3.80e-05 - 37 -153.5411646743 3.78e-05 - 38 -153.5418997292 4.09e-05 - 39 -153.5410545671 3.82e-05 - 40 -153.5405786880 4.10e-05 - 41 -153.5406423136 3.93e-05 - 42 -153.5408930844 3.89e-05 - 43 -153.5406770545 3.94e-05 - 44 -153.5409087474 3.88e-05 - 45 -153.5407029485 3.95e-05 - 46 -153.5409805035 3.88e-05 - 47 -153.5406176786 3.87e-05 - 48 -153.5410238566 3.87e-05 - 49 -153.5402676322 3.86e-05 - 50 -153.5413273095 3.91e-05 - 51 -153.5413218228 3.86e-05 - 52 -153.5412267024 3.87e-05 - 53 -153.5414766873 3.86e-05 - 54 -153.5423322128 4.18e-05 - 55 -153.5416961939 3.92e-05 - 56 -153.5401645053 3.89e-05 - 57 -153.5407804171 3.91e-05 - 58 -153.5419409812 4.12e-05 - 59 -153.5422899327 5.56e-05 - 60 -153.5403975214 4.52e-05 - 61 -153.5383601068 4.96e-05 - 62 -153.5402541486 4.51e-05 - 63 -153.5382636515 5.22e-05 - 64 -153.5385784274 5.16e-05 - 65 -153.5402580235 4.86e-05 - 66 -153.5400062191 4.75e-05 - 67 -153.5397975846 4.75e-05 - 68 -153.5398139045 3.97e-05 - 69 -153.5401916846 4.13e-05 - 70 -153.5405558852 3.87e-05 - 71 -153.5430233293 4.08e-05 - 72 -153.5409503432 4.67e-05 - 73 -153.5401795818 4.80e-05 - 74 -153.5402829682 4.44e-05 - 75 -153.5421211375 4.27e-05 - 76 -153.5410857404 4.26e-05 - 77 -153.5392801550 4.80e-05 - 78 -153.5395769029 4.10e-05 - 79 -153.5398068618 4.10e-05 - 80 -153.5384754880 4.17e-05 - 81 -153.5391948322 4.22e-05 - 82 -153.5399890055 4.37e-05 - 83 -153.5403888690 4.63e-05 - 84 -153.5390851914 4.65e-05 - 85 -153.5377596956 4.68e-05 - 86 -153.5385763263 4.27e-05 - 87 -153.5376277465 3.82e-05 - 88 -153.5417741600 4.15e-05 - 89 -153.5401316145 4.07e-05 - 90 -153.5395610380 4.08e-05 - 91 -153.5388720629 4.03e-05 - 92 -153.5383623520 4.06e-05 - 93 -153.5401463929 3.91e-05 - 94 -153.5416236278 3.85e-05 - 95 -153.5415551987 3.97e-05 - 96 -153.5388902682 4.01e-05 - 97 -153.5398270201 4.01e-05 - 98 -153.5466075668 3.79e-05 - 99 -153.5462456442 3.79e-05 - 100 -153.5456151364 3.81e-05 + 1 -152.9069661080 8.16e-04 + 2 -153.4726504697 6.57e-04 + 3 -153.2876330115 1.06e-03 + 4 -153.5706770808 1.09e-04 + 5 -153.5735259097 2.93e-05 + 6 -153.5739424303 1.42e-05 + 7 -153.5742426865 1.43e-05 + 8 -153.5740333874 1.40e-05 + 9 -153.5709303302 1.25e-05 + 10 -153.5708902817 1.12e-05 + 11 -153.5688517058 1.70e-05 + 12 -153.5706041762 7.46e-06 + 13 -153.5711289070 8.83e-06 + 14 -153.5718566012 1.18e-05 + 15 -153.5713270262 9.62e-06 + 16 -153.5708052182 9.31e-06 + 17 -153.5703770253 9.30e-06 + 18 -153.5702803436 9.59e-06 + 19 -153.5703035076 9.60e-06 + 20 -153.5703185386 9.44e-06 + 21 -153.5702147618 9.65e-06 + 22 -153.5702679113 9.46e-06 + 23 -153.5703088177 9.29e-06 + 24 -153.5704129608 8.85e-06 + 25 -153.5703105047 9.02e-06 + 26 -153.5701351415 9.47e-06 + 27 -153.5705118208 8.81e-06 + 28 -153.5704419358 8.91e-06 + 29 -153.5703753335 8.97e-06 + 30 -153.5700796504 9.68e-06 + 31 -153.5703133128 8.61e-06 + 32 -153.5703304175 8.43e-06 + 33 -153.5703571364 8.17e-06 + 34 -153.5702510243 8.52e-06 + 35 -153.5699984195 9.45e-06 + 36 -153.5700359563 9.16e-06 + 37 -153.5702274992 8.60e-06 + 38 -153.5713129354 8.32e-06 + 39 -153.5698849884 1.06e-05 + 40 -153.5698348970 1.09e-05 + 41 -153.5697714314 1.09e-05 + 42 -153.5698097451 1.10e-05 + 43 -153.5699688224 1.03e-05 + 44 -153.5699993579 1.01e-05 + 45 -153.5697210809 1.08e-05 + 46 -153.5696397590 1.16e-05 + 47 -153.5696300406 1.14e-05 + 48 -153.5696479396 1.16e-05 + 49 -153.5696689068 1.16e-05 + 50 -153.5694982838 1.24e-05 + 51 -153.5693254878 1.43e-05 + 52 -153.5687444894 1.72e-05 + 53 -153.5684216195 1.96e-05 + 54 -153.5713062798 9.75e-06 + 55 -153.5695103993 1.21e-05 + 56 -153.5693568875 1.17e-05 + 57 -153.5693210712 1.18e-05 + 58 -153.5695135150 9.88e-06 + 59 -153.5697138552 9.76e-06 + 60 -153.5697822578 9.35e-06 + 61 -153.5697951121 9.54e-06 + 62 -153.5697728715 9.94e-06 + 63 -153.5696900023 1.03e-05 + 64 -153.5688510734 1.39e-05 + 65 -153.5697065627 1.12e-05 + 66 -153.5698857163 1.11e-05 + 67 -153.5700479955 9.14e-06 + 68 -153.5699921653 9.80e-06 + 69 -153.5694161311 1.21e-05 + 70 -153.5708278490 8.08e-06 + 71 -153.5707173985 7.69e-06 + 72 -153.5702627750 8.23e-06 + 73 -153.5705101490 8.01e-06 + 74 -153.5706322879 7.79e-06 + 75 -153.5690434842 1.52e-05 + 76 -153.5695641663 1.18e-05 + 77 -153.5691172345 1.31e-05 + 78 -153.5687751751 1.56e-05 + 79 -153.5686349784 1.64e-05 + 80 -153.5692721044 1.31e-05 + 81 -153.5694992769 1.16e-05 + 82 -153.5694229710 1.24e-05 + 83 -153.5694190370 1.14e-05 + 84 -153.5690114752 1.30e-05 + 85 -153.5690930225 1.21e-05 + 86 -153.5691755590 1.17e-05 + 87 -153.5690579239 1.20e-05 + 88 -153.5699988112 8.38e-06 + 89 -153.5712486195 7.82e-06 + 90 -153.5703673274 8.27e-06 + 91 -153.5695130145 1.02e-05 + 92 -153.5695303945 1.00e-05 + 93 -153.5694154972 1.09e-05 + 94 -153.5692429857 1.22e-05 + 95 -153.5692240202 1.43e-05 + 96 -153.5690694656 1.36e-05 + 97 -153.5689387400 1.28e-05 + 98 -153.5696694104 9.10e-06 + 99 -153.5700086869 8.17e-06 + 100 -153.5695280851 1.01e-05 + 101 -153.5696821973 9.93e-06 + 102 -153.5694645668 9.78e-06 + 103 -153.5696648128 9.39e-06 + 104 -153.5695236567 9.92e-06 + 105 -153.5704409579 7.81e-06 + 106 -153.5701734858 7.85e-06 + 107 -153.5704861379 8.28e-06 + 108 -153.5695368602 1.04e-05 + 109 -153.5695944464 1.30e-05 + 110 -153.5698136283 1.21e-05 + 111 -153.5700096299 1.15e-05 + 112 -153.5697926952 1.27e-05 + 113 -153.5697851686 1.24e-05 + 114 -153.5698017407 1.21e-05 + 115 -153.5693512710 1.41e-05 + 116 -153.5693646620 1.31e-05 + 117 -153.5695424117 1.33e-05 + 118 -153.5694460728 1.30e-05 + 119 -153.5687700396 1.55e-05 + 120 -153.5686979195 1.56e-05 + 121 -153.5687990532 1.54e-05 + 122 -153.5690287984 1.37e-05 + 123 -153.5710867448 9.08e-06 + 124 -153.5683997425 2.02e-05 + 125 -153.5679417285 2.25e-05 + 126 -153.5676656926 2.35e-05 + 127 -153.5672963931 2.45e-05 + 128 -153.5670186915 2.36e-05 + 129 -153.5665507807 2.53e-05 + 130 -153.5671255362 2.15e-05 + 131 -153.5670058108 2.46e-05 + 132 -153.5669817390 2.52e-05 + 133 -153.5661681417 3.05e-05 + 134 -153.5667280238 2.56e-05 + 135 -153.5665857208 2.51e-05 + 136 -153.5671000959 2.24e-05 + 137 -153.5663587562 2.67e-05 + 138 -153.5705975135 8.01e-06 + 139 -153.5725157671 1.17e-05 + 140 -153.5704126350 1.02e-05 + 141 -153.5689887637 1.40e-05 + 142 -153.5694408079 1.27e-05 + 143 -153.5693825067 1.31e-05 + 144 -153.5692385116 1.42e-05 + 145 -153.5693961622 1.28e-05 + 146 -153.5694988546 1.25e-05 + 147 -153.5690728443 1.43e-05 + 148 -153.5687500973 1.69e-05 + 149 -153.5675987240 2.28e-05 + 150 -153.5671789351 2.60e-05 + 151 -153.5685945214 1.72e-05 + 152 -153.5687844259 1.59e-05 + 153 -153.5682697230 1.93e-05 + 154 -153.5686511303 1.66e-05 + 155 -153.5712986834 1.10e-05 + 156 -153.5694412948 1.13e-05 + 157 -153.5701667718 9.00e-06 + 158 -153.5701895152 8.97e-06 + 159 -153.5692518183 1.37e-05 + 160 -153.5676220311 2.21e-05 + 161 -153.5684288695 1.76e-05 + 162 -153.5684420225 1.81e-05 + 163 -153.5687010654 1.62e-05 + 164 -153.5686566663 1.59e-05 + 165 -153.5676648186 2.13e-05 + 166 -153.5680622273 1.89e-05 + 167 -153.5685899319 1.55e-05 + 168 -153.5693407531 1.10e-05 + 169 -153.5688931990 1.41e-05 + 170 -153.5694164265 1.14e-05 + 171 -153.5729430445 1.94e-05 + 172 -153.5701711609 9.10e-06 + 173 -153.5704020060 9.09e-06 + 174 -153.5700434453 9.48e-06 + 175 -153.5703287001 9.16e-06 + 176 -153.5704770830 9.26e-06 + 177 -153.5709608020 9.92e-06 + 178 -153.5701432034 9.60e-06 + 179 -153.5699981196 9.99e-06 + 180 -153.5701666808 8.89e-06 + 181 -153.5698250066 1.00e-05 + 182 -153.5708558294 8.53e-06 + 183 -153.5704778012 8.81e-06 + 184 -153.5706422038 8.78e-06 + 185 -153.5708492306 8.71e-06 + 186 -153.5711001879 9.02e-06 + 187 -153.5708292307 8.72e-06 + 188 -153.5705659626 8.48e-06 + 189 -153.5706410827 8.50e-06 + 190 -153.5706089370 8.46e-06 + 191 -153.5701363354 9.68e-06 + 192 -153.5702464604 9.21e-06 + 193 -153.5702373988 9.67e-06 + 194 -153.5702448948 9.86e-06 + 195 -153.5702485364 9.86e-06 + 196 -153.5700878280 1.02e-05 + 197 -153.5703244070 9.40e-06 + 198 -153.5701029113 1.04e-05 + 199 -153.5701310539 1.02e-05 + 200 -153.5699282357 1.10e-05 gen_scfman_exception: SCF failed to converge Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: @@ -295,8 +395,8 @@ gen_scfman_exception: SCF failed to converge Running Job 2 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp -qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.1 /mnt/beegfs/tmpdir/qchem39726/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.1 /mnt/beegfs/tmpdir/qchem39726/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -368,19 +468,18 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39181.1 /mnt/beegfs/tmpdir/qchem39181/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Fri Jan 29 11:21:19 2021 + Q-Chem begins on Wed Feb 3 20:32:12 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem39181// + Scratch files written to /mnt/beegfs/tmpdir/qchem39726// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 -The previous job contains 0 fragments, simply inherited here Checking the input file for inconsistencies... ...done. @@ -393,7 +492,15 @@ SF-B3LYP $end $molecule -read +0 3 +C -1.47868321 -1.27004715 0.00000000 +C 1.47868321 -1.27004715 0.00000000 +C -1.47868321 1.27004715 0.00000000 +C 1.47868321 1.27004715 0.00000000 +H -2.91448237 -2.70994518 -0.00000000 +H 2.91448237 -2.70994518 0.00000000 +H -2.91448237 2.70994518 0.00000000 +H 2.91448237 2.70994518 -0.00000000 $end $rem @@ -469,125 +576,92 @@ $end Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid - Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual). - - Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397: - - Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting. - A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 15.1392927890 3.38e-02 - 2 -79.9177946669 4.97e-02 - 3 -82.0201472784 4.60e-02 - 4 -81.9905617882 5.42e-02 - 5 -81.6288198399 6.00e-02 - 6 -80.9747474946 6.03e-02 - 7 -80.0479912068 6.98e-02 - 8 -79.1984587803 7.27e-02 - 9 -79.3842329294 7.69e-02 - 10 -81.3007219733 5.71e-02 - 11 -82.3500534763 5.95e-02 - 12 -81.9386138217 5.74e-02 - 13 -82.3008184102 5.56e-02 - 14 -166.5107283252 3.58e-01 - 15 -111.5137712951 3.15e-01 - 16 -200.7783866909 5.69e-01 - 17 578.0071267410 8.24e-01 - 18 364.4395445276 8.00e-01 - 19 -110.0717506035 6.62e-02 - 20 -278.1461505296 3.94e-02 - 21 -110.4839486564 1.69e-01 - 22 -165.5286452297 7.44e-02 - 23 -124.0542694772 1.00e-01 - 24 -169.2968401877 2.73e-02 - 25 -405.2232883728 4.48e-01 - 26 -591.9933426440 6.22e-01 - 27 -699.6664995676 7.64e-01 - 28 -297.2829736874 1.80e-01 - 29 -455.4195905735 3.07e-01 - 30 -223.2881425028 3.73e-02 - 31 -270.0081899508 1.29e-01 - 32 -231.4368287738 7.65e-02 - 33 -165.5507261840 6.89e-03 - 34 -158.0459353671 4.54e-03 - 35 -161.1796538229 4.00e-03 - 36 -156.7249127364 4.18e-03 - 37 -158.8765758410 2.36e-03 - 38 -156.5445803447 2.18e-03 - 39 -155.4707656803 1.42e-03 - 40 -194.0460108636 3.99e-02 - 41 -196.1738099324 4.18e-02 - 42 -268.2439199929 1.35e-01 - 43 -178.4989104151 2.51e-02 - 44 -192.0505408529 3.87e-02 - 45 -191.9918501459 3.81e-02 - 46 -176.3177359647 2.27e-02 - 47 -171.4107287703 1.98e-02 - 48 -172.4567146555 2.08e-02 - 49 -174.3598016685 2.27e-02 - 50 -176.0049388131 2.42e-02 - 51 -176.0222322632 2.26e-02 - 52 -181.5620300672 2.83e-02 - 53 -152.0441702949 2.97e-03 - 54 -154.3096609300 1.98e-03 - 55 -154.2097450977 1.22e-03 - 56 -153.4638651678 1.68e-03 - 57 -153.4737110807 1.68e-03 - 58 -153.2992376061 1.74e-03 - 59 -152.9124307434 1.83e-03 - 60 -153.4800280243 1.48e-03 - 61 -151.3883783693 2.65e-03 - 62 -157.3674002676 7.72e-03 - 63 -155.4842858006 1.05e-03 - 64 -152.7284106810 2.05e-03 - 65 -151.3035353722 2.76e-03 - 66 -150.6969715932 3.89e-03 - 67 -151.7481932518 3.94e-03 - 68 -154.8225966252 9.93e-04 - 69 -154.7058134828 1.03e-03 - 70 -154.9328689900 8.85e-04 - 71 -157.1945279336 1.18e-03 - 72 -155.2254126706 5.74e-04 - 73 -156.5189682944 1.10e-03 - 74 -154.7208631091 6.91e-04 - 75 -153.4419116030 1.43e-03 - 76 -152.9706926131 1.68e-03 - 77 -154.7647729483 6.37e-04 - 78 -150.3979473246 3.10e-03 - 79 -150.3750527278 3.10e-03 - 80 -150.3910694228 3.18e-03 - 81 -154.6322564721 1.19e-03 - 82 -155.9229089438 1.00e-03 - 83 -148.9341222615 4.75e-03 - 84 -154.3131919861 1.48e-03 - 85 -153.8417966377 1.43e-03 - 86 -155.0594249930 9.21e-04 - 87 -153.6112325894 1.72e-03 - 88 -154.0246155763 1.41e-03 - 89 -154.0726628351 1.33e-03 - 90 -153.9503900334 1.42e-03 - 91 -154.4048817385 1.38e-03 - 92 -154.0834537839 1.52e-03 - 93 -154.0796551913 1.42e-03 - 94 -154.4945336302 1.10e-03 - 95 -154.1150662768 1.19e-03 - 96 -154.4758398748 1.06e-03 - 97 -153.9674222242 1.43e-03 - 98 -153.9407279194 1.49e-03 - 99 -153.9728607548 1.46e-03 - 100 -154.7126637479 1.05e-03 -gen_scfman_exception: SCF failed to converge - - Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183: - - Error in gen_scfman - - - Please submit a crash report at q-chem.com/reporter - - + 1 -153.5704285338 7.42e-06 + 2 -153.5705430825 8.03e-06 + 3 -153.5705968992 7.27e-06 + 4 -153.5707274317 6.56e-06 + 5 -153.5715277528 7.04e-06 + 6 -153.5705023837 6.79e-06 + 7 -153.5703029064 6.81e-06 + 8 -153.5700138082 7.89e-06 + 9 -153.5712071698 8.64e-06 + 10 -153.5726009196 1.47e-05 + 11 -153.5738662827 2.45e-05 + 12 -153.5709945960 1.13e-05 + 13 -153.5709874762 1.13e-05 + 14 -153.5710435148 1.13e-05 + 15 -153.5710467678 1.13e-05 + 16 -153.5712628304 1.21e-05 + 17 -153.5707577653 1.01e-05 + 18 -153.5706107724 8.77e-06 + 19 -153.5703323446 9.36e-06 + 20 -153.5719761223 1.47e-05 + 21 -153.5721798800 1.51e-05 + 22 -153.5722887302 1.68e-05 + 23 -153.5706259866 9.23e-06 + 24 -153.5703857015 9.06e-06 + 25 -153.5705462771 9.02e-06 + 26 -153.5715971108 1.17e-05 + 27 -153.5714606563 1.11e-05 + 28 -153.5717668404 1.24e-05 + 29 -153.5721701898 1.47e-05 + 30 -153.5718606554 1.29e-05 + 31 -153.5713679080 1.07e-05 + 32 -153.5716271431 1.16e-05 + 33 -153.5715422006 1.12e-05 + 34 -153.5715723002 1.13e-05 + 35 -153.5708255097 8.37e-06 + 36 -153.5707897134 8.40e-06 + 37 -153.5712950950 1.01e-05 + 38 -153.5711309744 9.61e-06 + 39 -153.5713016382 1.04e-05 + 40 -153.5704355236 9.14e-06 + 41 -153.5689000757 1.47e-05 + 42 -153.5703349472 8.89e-06 + 43 -153.5703069295 8.91e-06 + 44 -153.5704233935 8.89e-06 + 45 -153.5703221102 9.01e-06 + 46 -153.5706265661 8.71e-06 + 47 -153.5705245611 8.69e-06 + 48 -153.5705280069 8.70e-06 + 49 -153.5705666195 8.69e-06 + 50 -153.5703698269 8.79e-06 + 51 -153.5707116367 8.57e-06 + 52 -153.5698876240 1.07e-05 + 53 -153.5703896567 8.84e-06 + 54 -153.5704337256 8.67e-06 + 55 -153.5702617720 9.33e-06 + 56 -153.5707251790 8.03e-06 + 57 -153.5703964504 8.44e-06 + 58 -153.5705068721 8.20e-06 + 59 -153.5704944490 8.23e-06 + 60 -153.5699593923 9.77e-06 + 61 -153.5697729488 1.05e-05 + 62 -153.5708151699 8.02e-06 + 63 -153.5701412746 9.53e-06 + 64 -153.5703944284 8.73e-06 + 65 -153.5699267410 1.13e-05 + 66 -153.5694833905 1.23e-05 + 67 -153.5697049296 1.11e-05 + 68 -153.5698156163 1.16e-05 + 69 -153.5700297104 1.02e-05 + 70 -153.5697986747 1.15e-05 + 71 -153.5703014471 9.08e-06 + 72 -153.5713689629 8.83e-06 + 73 -153.5697963014 1.08e-05 + 74 -153.5696470603 1.14e-05 + 75 -153.5698202845 1.09e-05 + 76 -153.5703851125 9.24e-06 + 77 -153.5699686340 1.10e-05 + 78 -153.5698070586 1.21e-05 + 79 -153.5697731726 1.15e-05 + 80 -153.5694554281 1.19e-05 + 81 -153.5694152117 1.18e-05 + 82 -153.5691783726 1.24e-05 + 83 -153.5693913557 1.17e-05 diff --git a/SF-TDDFT/b3lyp/q_chem b/SF-TDDFT/b3lyp/q_chem index 5488354..07d1817 100755 --- a/SF-TDDFT/b3lyp/q_chem +++ b/SF-TDDFT/b3lyp/q_chem @@ -1,5 +1,5 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-B3LYP #SBATCH --nodes=1 #SBATCH -n 8 #SBATCH -p q-chem diff --git a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp index fec321a..74dd8d3 100644 --- a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp +++ b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp @@ -14,6 +14,21 @@ H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +UNRESTRICTED = TRUE +$end + +@@@@ + +$molecule +read +$end + $rem JOBTYPE = sp METHOD = BLYP @@ -27,5 +42,6 @@ UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE +SCF_GUESS = READ RPA = FALSE $end diff --git a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log index 72930cf..ee96370 100644 --- a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log +++ b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log @@ -1,7 +1,7 @@ -Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp -qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ +Running Job 1 of 2 AVQZ/CBD_sf_td_blyp_avqz.inp +qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Sun Jan 24 16:02:24 2021 + Q-Chem begins on Wed Feb 3 08:19:42 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem30144// + Scratch files written to /mnt/beegfs/tmpdir/qchem35793// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -113,15 +113,9 @@ METHOD = BLYP BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 100 -MAX_CIS_CYCLES = 100 -SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 -CIS_SINGLETS = TRUE -CIS_TRIPLETS = TRUE -RPA = FALSE $end + -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) @@ -206,130 +200,11 @@ $end 18 -153.6093763595 1.94e-09 19 -153.6093766246 1.09e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 379.13s wall 379.00s + SCF time: CPU 382.06s wall 382.00s = 2.186755313 SCF energy in the final basis set = -153.6093766246 Total energy in the final basis set = -153.6093766246 - Spin-flip DFT calculation will be performed - CIS energy converged when residual is below 10e- 6 - --------------------------------------------------- - Iter Rts Conv Rts Left Ttl Dev Max Dev - --------------------------------------------------- - 1 20 0 0.000000 0.000000 Roots Converged - --------------------------------------------------- - - --------------------------------------------------- - SF-DFT Excitation Energies - (The first "excited" state might be the ground state) - --------------------------------------------------- - - Excited state 1: excitation energy (eV) = 0.8664 - Total energy for state 1: -153.57753874 au - : 2.1284 - S( 2) --> S( 1) amplitude = 1.0000 alpha - - Excited state 2: excitation energy (eV) = 0.8832 - Total energy for state 2: -153.57691930 au - : 1.1552 - S( 2) --> S( 2) amplitude = 1.0000 alpha - - Excited state 3: excitation energy (eV) = 1.0115 - Total energy for state 3: -153.57220622 au - : 1.1655 - S( 1) --> S( 1) amplitude = 1.0000 alpha - - Excited state 4: excitation energy (eV) = 1.0283 - Total energy for state 4: -153.57158678 au - : 0.1924 - S( 1) --> S( 2) amplitude = 1.0000 alpha - - Excited state 5: excitation energy (eV) = 1.3724 - Total energy for state 5: -153.55894301 au - : 1.1536 - S( 2) --> V( 1) amplitude = 1.0000 alpha - - Excited state 6: excitation energy (eV) = 1.3974 - Total energy for state 6: -153.55802252 au - : 1.1655 - D( 13) --> S( 1) amplitude = 1.0000 - - Excited state 7: excitation energy (eV) = 1.4143 - Total energy for state 7: -153.55740308 au - : 1.1868 - D( 13) --> S( 2) amplitude = 1.0000 - - Excited state 8: excitation energy (eV) = 1.4247 - Total energy for state 8: -153.55702032 au - : 2.1645 - D( 12) --> S( 1) amplitude = 1.0000 - - Excited state 9: excitation energy (eV) = 1.4415 - Total energy for state 9: -153.55640088 au - : 1.1914 - D( 12) --> S( 2) amplitude = 1.0000 - - Excited state 10: excitation energy (eV) = 1.4479 - Total energy for state 10: -153.55616547 au - : 2.1118 - S( 2) --> V( 2) amplitude = 1.0000 alpha - - Excited state 11: excitation energy (eV) = 1.5175 - Total energy for state 11: -153.55361049 au - : 1.1868 - S( 1) --> V( 1) amplitude = 1.0000 alpha - - Excited state 12: excitation energy (eV) = 1.5222 - Total energy for state 12: -153.55343618 au - : 2.1073 - D( 11) --> S( 1) amplitude = 1.0000 - - Excited state 13: excitation energy (eV) = 1.5391 - Total energy for state 13: -153.55281674 au - : 1.1342 - D( 11) --> S( 2) amplitude = 1.0000 - - Excited state 14: excitation energy (eV) = 1.5931 - Total energy for state 14: -153.55083295 au - : 1.1489 - S( 1) --> V( 2) amplitude = 1.0000 alpha - - Excited state 15: excitation energy (eV) = 1.7810 - Total energy for state 15: -153.54392583 au - : 2.1496 - S( 2) --> V( 3) amplitude = 1.0000 alpha - - Excited state 16: excitation energy (eV) = 1.9034 - Total energy for state 16: -153.53942679 au - : 0.1907 - D( 13) --> V( 1) amplitude = 1.0000 - - Excited state 17: excitation energy (eV) = 1.9261 - Total energy for state 17: -153.53859331 au - : 1.1868 - S( 1) --> V( 3) amplitude = 1.0000 alpha - - Excited state 18: excitation energy (eV) = 1.9307 - Total energy for state 18: -153.53842459 au - : 1.1898 - D( 12) --> V( 1) amplitude = 1.0000 - - Excited state 19: excitation energy (eV) = 1.9790 - Total energy for state 19: -153.53664925 au - : 1.1489 - D( 13) --> V( 2) amplitude = 1.0000 - - Excited state 20: excitation energy (eV) = 2.0045 - Total energy for state 20: -153.53571341 au - : 2.1386 - D( 10) --> S( 1) amplitude = 1.0000 - - --------------------------------------------------- - SETman timing summary (seconds) - CPU time 1.88s - System time 0.00s - Wall time 2.23s - -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- @@ -639,10 +514,635 @@ $end XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2416:08:492021SunJan2416:08:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:072021WedFeb308:26:072021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ - Total job time: 384.61s(wall), 383.60s(cpu) - Sun Jan 24 16:08:49 2021 + Total job time: 385.53s(wall), 384.64s(cpu) + Wed Feb 3 08:26:07 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 AVQZ/CBD_sf_td_blyp_avqz.inp +qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.1 /mnt/beegfs/tmpdir/qchem35793/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_35793.1 /mnt/beegfs/tmpdir/qchem35793/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, + S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, + K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, + A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, + A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, + S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, + J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, + J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, + P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, + E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, + Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, + Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, + T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, + S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, + S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, + T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, + T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, + M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, + J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, + Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, + Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, + W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, + A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, + T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, + WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, + J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, + P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.2.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Feb 3 08:26:07 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem35793// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +The previous job contains 0 fragments, simply inherited here + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +read +$end + +$rem +JOBTYPE = sp +METHOD = BLYP +BASIS = aug-cc-pVQZ +SCF_CONVERGENCE = 9 +THRESH = 12 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +CIS_N_ROOTS = 20 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +SCF_GUESS = READ +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4786832100 1.2700471500 -0.0000000000 + 2 C -1.4786832100 1.2700471500 0.0000000000 + 3 C 1.4786832100 -1.2700471500 -0.0000000000 + 4 C -1.4786832100 -1.2700471500 0.0000000000 + 5 H 2.9144823700 2.7099451800 -0.0000000000 + 6 H -2.9144823700 2.7099451800 0.0000000000 + 7 H 2.9144823700 -2.7099451800 -0.0000000000 + 8 H -2.9144823700 -2.7099451800 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 52.30311973 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVQZ + There are 136 shells and 504 basis functions + + Total QAlloc Memory Limit 5000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 2.957366 + C ( 3) 2.540094 3.898473 + C ( 4) 3.898473 2.540094 2.957366 + H ( 5) 2.033427 4.623117 4.231059 5.927921 + H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 + H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 + H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 + H ( 7) + H ( 8) 5.828965 + + A cutoff of 1.0D-12 yielded 7720 shell pairs + There are 105568 function pairs ( 171016 Cartesian) + Smallest overlap matrix eigenvalue = 3.74E-05 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000080 hartrees + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: B88 Correlation: LYP + Using SG-1 standard quadrature grid + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-09 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -153.6093766219 6.49e-11 + 2 -153.6093766352 2.37e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 40.97s wall 41.00s + = 2.186755496 + SCF energy in the final basis set = -153.6093766352 + Total energy in the final basis set = -153.6093766352 + + Spin-flip DFT calculation will be performed + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 20 0 0.000000 0.000000 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.8664 + Total energy for state 1: -153.57753878 au + : 2.1284 + S( 2) --> S( 1) amplitude = 1.0000 alpha + + Excited state 2: excitation energy (eV) = 0.8832 + Total energy for state 2: -153.57691934 au + : 1.1552 + S( 2) --> S( 2) amplitude = 1.0000 alpha + + Excited state 3: excitation energy (eV) = 1.0115 + Total energy for state 3: -153.57220622 au + : 1.1655 + S( 1) --> S( 1) amplitude = 1.0000 alpha + + Excited state 4: excitation energy (eV) = 1.0283 + Total energy for state 4: -153.57158679 au + : 0.1924 + S( 1) --> S( 2) amplitude = 1.0000 alpha + + Excited state 5: excitation energy (eV) = 1.3724 + Total energy for state 5: -153.55894306 au + : 1.1536 + S( 2) --> V( 1) amplitude = 1.0000 alpha + + Excited state 6: excitation energy (eV) = 1.3974 + Total energy for state 6: -153.55802252 au + : 1.1655 + D( 13) --> S( 1) amplitude = 1.0000 + + Excited state 7: excitation energy (eV) = 1.4143 + Total energy for state 7: -153.55740309 au + : 1.1868 + D( 13) --> S( 2) amplitude = 1.0000 + + Excited state 8: excitation energy (eV) = 1.4247 + Total energy for state 8: -153.55702032 au + : 2.1645 + D( 12) --> S( 1) amplitude = 1.0000 + + Excited state 9: excitation energy (eV) = 1.4415 + Total energy for state 9: -153.55640089 au + : 1.1914 + D( 12) --> S( 2) amplitude = 1.0000 + + Excited state 10: excitation energy (eV) = 1.4479 + Total energy for state 10: -153.55616551 au + : 2.1118 + S( 2) --> V( 2) amplitude = 1.0000 alpha + + Excited state 11: excitation energy (eV) = 1.5175 + Total energy for state 11: -153.55361050 au + : 1.1868 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 12: excitation energy (eV) = 1.5222 + Total energy for state 12: -153.55343621 au + : 2.1073 + D( 11) --> S( 1) amplitude = 1.0000 + + Excited state 13: excitation energy (eV) = 1.5391 + Total energy for state 13: -153.55281677 au + : 1.1342 + D( 11) --> S( 2) amplitude = 1.0000 + + Excited state 14: excitation energy (eV) = 1.5931 + Total energy for state 14: -153.55083296 au + : 1.1489 + S( 1) --> V( 2) amplitude = 1.0000 alpha + + Excited state 15: excitation energy (eV) = 1.7810 + Total energy for state 15: -153.54392587 au + : 2.1496 + S( 2) --> V( 3) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 1.9034 + Total energy for state 16: -153.53942680 au + : 0.1907 + D( 13) --> V( 1) amplitude = 1.0000 + + Excited state 17: excitation energy (eV) = 1.9261 + Total energy for state 17: -153.53859332 au + : 1.1868 + S( 1) --> V( 3) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 1.9307 + Total energy for state 18: -153.53842460 au + : 1.1898 + D( 12) --> V( 1) amplitude = 1.0000 + + Excited state 19: excitation energy (eV) = 1.9790 + Total energy for state 19: -153.53664925 au + : 1.1489 + D( 13) --> V( 2) amplitude = 1.0000 + + Excited state 20: excitation energy (eV) = 2.0045 + Total energy for state 20: -153.53571343 au + : 2.1386 + D( 10) --> S( 1) amplitude = 1.0000 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 1.88s + System time 0.00s + Wall time 2.14s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505 + 1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g + -0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231 + 3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g + -- Virtual -- + -0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111 + 1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u + -0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043 + 5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g + 0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092 + 2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag + 0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147 + 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g + 0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200 + 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u + 0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229 + 3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u + 0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298 + 13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u + 0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366 + 5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u + 0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465 + 14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u + 0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514 + 18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag + 0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558 + 18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u + 0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615 + 17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag + 0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647 + 9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g + 0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698 + 10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g + 0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757 + 24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g + 0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816 + 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u + 0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906 + 25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u + 0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019 + 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g + 1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127 + 26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u + 1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279 + 30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u + 1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407 + 14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u + 1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466 + 32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au + 1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611 + 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag + 1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730 + 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u + 1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791 + 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g + 1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832 + 36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u + 1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899 + 39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g + 1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979 + 38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u + 1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042 + 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g + 2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091 + 24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u + 2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142 + 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u + 2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199 + 24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag + 2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268 + 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u + 2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337 + 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au + 2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396 + 26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u + 2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552 + 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag + 2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642 + 29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g + 2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825 + 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au + 2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965 + 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag + 2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234 + 53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u + 3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201 + 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g + 5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516 + 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u + 5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592 + 58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u + 5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659 + 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u + 5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742 + 60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u + 5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850 + 35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u + 5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973 + 61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u + 5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030 + 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u + 6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086 + 36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g + 6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151 + 38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g + 6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265 + 65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u + 6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282 + 68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g + 6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357 + 41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag + 6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443 + 69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u + 6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566 + 43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u + 6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854 + 72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u + 7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745 + 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag + 7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061 + 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag + 8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193 + 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u + 8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332 + 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u + 8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163 + 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u + 20.274 + 80 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470 + 1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g + -0.286 -0.273 -0.259 -0.243 -0.239 + 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag + -- Virtual -- + -0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140 + 4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g + -0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032 + 5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u + 0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078 + 7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g + 0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143 + 8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g + 0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192 + 3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u + 0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215 + 11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g + 0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298 + 11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u + 0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335 + 6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u + 0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450 + 6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g + 0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509 + 18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u + 0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554 + 6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag + 0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611 + 7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au + 0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643 + 22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g + 0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693 + 20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag + 0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746 + 12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g + 0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809 + 25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g + 0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880 + 22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u + 0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972 + 24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u + 0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120 + 25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag + 1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272 + 27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u + 1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395 + 15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u + 1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446 + 16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag + 1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543 + 31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag + 1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708 + 35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au + 1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776 + 36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u + 1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823 + 37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u + 1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894 + 38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g + 1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980 + 22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au + 2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039 + 39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g + 2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080 + 24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag + 2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131 + 42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u + 2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196 + 40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g + 2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252 + 47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g + 2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320 + 45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u + 2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388 + 26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u + 2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477 + 48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g + 2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609 + 28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au + 2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794 + 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u + 2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970 + 52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag + 2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117 + 52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u + 3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202 + 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u + 5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495 + 31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag + 5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590 + 32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u + 5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683 + 58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u + 5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737 + 33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u + 5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843 + 34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au + 5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979 + 61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g + 5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066 + 37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g + 6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116 + 37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g + 6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160 + 66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u + 6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234 + 65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u + 6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262 + 41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g + 6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335 + 68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u + 6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399 + 69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u + 6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521 + 68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au + 6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833 + 71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g + 6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624 + 73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u + 7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000 + 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u + 8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087 + 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag + 8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255 + 77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au + 8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905 + 78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag + 20.031 20.180 20.291 + 80 B2u 80 B3u 80 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.004589 0.710971 + 2 C 0.004589 0.710971 + 3 C 0.004589 0.710971 + 4 C 0.004589 0.710971 + 5 H -0.004589 -0.210971 + 6 H -0.004589 -0.210971 + 7 H -0.004589 -0.210971 + 8 H -0.004589 -0.210971 + -------------------------------------------------------- + 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 -33.4380 XY 0.0000 YY -32.8250 + XZ -0.0000 YZ -0.0000 ZZ -30.1991 + 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 -696.2976 XXXY 0.0000 XXYY -206.9603 + XYYY 0.0000 YYYY -553.8397 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5747 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:552021WedFeb308:26:552021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ + + Total job time: 47.33s(wall), 45.39s(cpu) + Wed Feb 3 08:26:55 2021 ************************************************************* * * diff --git a/SF-TDDFT/blyp/q_chem b/SF-TDDFT/blyp/q_chem index ce5edca..6c28159 100755 --- a/SF-TDDFT/blyp/q_chem +++ b/SF-TDDFT/blyp/q_chem @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-BLYP #SBATCH --nodes=1 -#SBATCH -n 16 +#SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_blyp_6_31G_d.log +qchem AVQZ/CBD_sf_td_blyp_avqz.inp AVQZ/CBD_sf_td_blyp_avqz.log diff --git a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 deleted file mode 100644 index dc57479..0000000 --- a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 +++ /dev/null @@ -1,31 +0,0 @@ -$comment -SF-wB97X-V -$end - -$molecule -0 3 -C -1.47868321 -1.27004715 0.00000000 -C 1.47868321 -1.27004715 0.00000000 -C -1.47868321 1.27004715 0.00000000 -C 1.47868321 1.27004715 0.00000000 -H -2.91448237 -2.70994518 -0.00000000 -H 2.91448237 -2.70994518 0.00000000 -H -2.91448237 2.70994518 0.00000000 -H 2.91448237 2.70994518 -0.00000000 -$end - -$rem -JOBTYPE = sp -METHOD = wB97X-V -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 100 -MAX_CIS_CYCLES = 100 -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 -CIS_SINGLETS = TRUE -CIS_TRIPLETS = TRUE -RPA = FALSE -$end diff --git a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log index 96183dd..624df0e 100644 --- a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log +++ b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.log @@ -232,3 +232,483 @@ $end Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.007391 0.000487 + 2 0 20 0.002985 0.000301 + 3 0 20 0.001107 0.000160 + 4 0 20 0.001620 0.000396 + 5 1 19 0.001921 0.000783 + 6 5 15 0.000845 0.000408 + 7 10 10 0.000196 0.000104 + 8 15 5 0.000036 0.000017 + 9 19 1 0.000009 0.000003 + 10 20 0 0.000007 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = 0.0954 + Total energy for state 1: -153.39123154 au + : 2.0782 + S( 2) --> S( 1) amplitude = 0.9795 alpha + + Excited state 2: excitation energy (eV) = 0.4950 + Total energy for state 2: -153.37654519 au + : 1.1024 + S( 1) --> S( 1) amplitude = 0.9888 alpha + + Excited state 3: excitation energy (eV) = 0.5169 + Total energy for state 3: -153.37574223 au + : 0.1307 + D( 13) --> V( 2) amplitude = -0.5516 + S( 1) --> V( 1) amplitude = 0.8187 alpha + + Excited state 4: excitation energy (eV) = 0.6193 + Total energy for state 4: -153.37197819 au + : 2.0898 + D( 13) --> V( 1) amplitude = 0.7122 + S( 1) --> V( 2) amplitude = -0.6917 alpha + + Excited state 5: excitation energy (eV) = 1.0006 + Total energy for state 5: -153.35796758 au + : 1.0946 + D( 13) --> V( 7) amplitude = 0.4290 + S( 1) --> S( 2) amplitude = 0.8708 alpha + S( 1) --> V( 8) amplitude = -0.1870 alpha + + Excited state 6: excitation energy (eV) = 1.0206 + Total energy for state 6: -153.35723237 au + : 1.1025 + D( 13) --> S( 1) amplitude = 0.9879 + + Excited state 7: excitation energy (eV) = 1.1606 + Total energy for state 7: -153.35208772 au + : 1.1230 + S( 2) --> V( 1) amplitude = 0.9863 alpha + + Excited state 8: excitation energy (eV) = 1.2568 + Total energy for state 8: -153.34855258 au + : 1.0979 + D( 13) --> S( 2) amplitude = 0.7938 + D( 13) --> V( 8) amplitude = -0.1785 + S( 1) --> V( 7) amplitude = 0.5521 alpha + + Excited state 9: excitation energy (eV) = 1.2668 + Total energy for state 9: -153.34818300 au + : 2.0733 + S( 2) --> S( 2) amplitude = 0.9600 alpha + S( 2) --> V( 8) amplitude = -0.1809 alpha + + Excited state 10: excitation energy (eV) = 1.5410 + Total energy for state 10: -153.33810822 au + : 1.1077 + D( 13) --> V( 5) amplitude = 0.5741 + S( 1) --> V( 4) amplitude = 0.8069 alpha + + Excited state 11: excitation energy (eV) = 1.6309 + Total energy for state 11: -153.33480463 au + : 1.1661 + D( 12) --> S( 1) amplitude = -0.2193 + D( 13) --> V( 4) amplitude = -0.6711 + S( 1) --> V( 5) amplitude = -0.6866 alpha + + Excited state 12: excitation energy (eV) = 1.6893 + Total energy for state 12: -153.33265801 au + : 2.0322 + D( 11) --> V( 3) amplitude = -0.1675 + D( 12) --> S( 1) amplitude = 0.9093 + S( 1) --> V( 5) amplitude = -0.1512 alpha + + Excited state 13: excitation energy (eV) = 1.7865 + Total energy for state 13: -153.32908549 au + : 1.1153 + S( 2) --> V( 2) amplitude = 0.9832 alpha + + Excited state 14: excitation energy (eV) = 1.8768 + Total energy for state 14: -153.32576658 au + : 1.2858 + D( 9) --> V( 5) amplitude = -0.2708 + D( 10) --> V( 4) amplitude = -0.3302 + D( 11) --> V( 2) amplitude = 0.4917 + D( 12) --> V( 1) amplitude = 0.7389 + + Excited state 15: excitation energy (eV) = 1.9192 + Total energy for state 15: -153.32420973 au + : 1.4118 + D( 9) --> V( 4) amplitude = 0.2766 + D( 10) --> V( 5) amplitude = 0.2504 + D( 11) --> V( 1) amplitude = 0.5979 + D( 12) --> V( 2) amplitude = 0.5522 + S( 2) --> V( 4) amplitude = 0.4284 alpha + + Excited state 16: excitation energy (eV) = 2.0746 + Total energy for state 16: -153.31849637 au + : 2.0670 + D( 9) --> V( 9) amplitude = -0.1787 + D( 10) --> V( 8) amplitude = -0.1896 + D( 11) --> S( 1) amplitude = 0.8211 + D( 12) --> V( 3) amplitude = -0.3532 + S( 2) --> V( 7) amplitude = 0.2787 alpha + + Excited state 17: excitation energy (eV) = 2.1624 + Total energy for state 17: -153.31527099 au + : 2.0601 + D( 9) --> S( 1) amplitude = -0.1956 + D( 9) --> V( 6) amplitude = 0.2566 + D( 10) --> V( 3) amplitude = 0.2817 + D( 11) --> V( 7) amplitude = -0.3803 + D( 12) --> S( 2) amplitude = 0.7901 + + Excited state 18: excitation energy (eV) = 2.2080 + Total energy for state 18: -153.31359500 au + : 1.5711 + D( 9) --> V( 2) amplitude = 0.4232 + D( 10) --> V( 1) amplitude = -0.5659 + D( 11) --> V( 5) amplitude = -0.4110 + D( 12) --> V( 4) amplitude = 0.5618 + + Excited state 19: excitation energy (eV) = 2.2794 + Total energy for state 19: -153.31097149 au + : 1.5596 + D( 9) --> V( 1) amplitude = 0.5160 + D( 10) --> V( 2) amplitude = -0.4937 + D( 11) --> V( 4) amplitude = 0.4799 + D( 12) --> V( 5) amplitude = -0.4933 + + Excited state 20: excitation energy (eV) = 2.3229 + Total energy for state 20: -153.30937211 au + : 1.9769 + D( 9) --> V( 4) amplitude = -0.1850 + D( 10) --> V( 5) amplitude = -0.2315 + D( 11) --> V( 1) amplitude = -0.1832 + D( 12) --> V( 2) amplitude = -0.2909 + S( 2) --> V( 4) amplitude = 0.8826 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 13313.21s + System time 0.00s + Wall time 13331.03s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.484 -10.484 -10.484 -10.484 -0.753 -0.730 -0.699 -0.674 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.418 -0.401 -0.380 -0.353 -0.353 -0.334 -0.323 + 3 Ag 3 B3u 3 B2u 3 B1g 1 B1u 1 B2g 4 Ag + -- Virtual -- + -0.131 -0.125 -0.115 -0.091 -0.060 -0.020 -0.020 0.007 + 1 B3g 4 B3u 1 Au 4 B2u 5 Ag 5 B3u 4 B1g 5 B2u + 0.022 0.040 0.048 0.050 0.060 0.075 0.088 0.090 + 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u + 0.094 0.094 0.094 0.110 0.114 0.132 0.142 0.148 + 7 B3u 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u + 0.148 0.155 0.187 0.191 0.197 0.219 0.219 0.222 + 8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g + 0.225 0.230 0.232 0.233 0.256 0.260 0.267 0.269 + 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g + 0.271 0.278 0.279 0.281 0.283 0.284 0.289 0.299 + 3 Au 12 Ag 4 B3g 5 B1u 12 B2u 4 B2g 11 B1g 12 B3u + 0.313 0.334 0.366 0.368 0.374 0.375 0.378 0.381 + 13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 13 B3u 5 B2g + 0.382 0.382 0.405 0.409 0.419 0.420 0.436 0.450 + 5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u + 0.472 0.493 0.498 0.499 0.521 0.541 0.566 0.569 + 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u + 0.569 0.580 0.593 0.601 0.602 0.606 0.606 0.621 + 16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag + 0.624 0.639 0.639 0.650 0.653 0.657 0.657 0.658 + 18 B2u 18 B3u 19 B2u 7 B2g 17 B1g 7 B3g 9 B1u 20 Ag + 0.658 0.672 0.675 0.691 0.693 0.712 0.716 0.717 + 19 B3u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g + 0.725 0.736 0.742 0.749 0.752 0.754 0.759 0.762 + 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g 10 B2g 20 B3u + 0.763 0.765 0.776 0.777 0.797 0.799 0.801 0.803 + 21 B2u 21 B3u 9 Au 10 B3g 10 Au 24 Ag 12 B1u 22 B3u + 0.804 0.823 0.836 0.836 0.840 0.851 0.854 0.864 + 19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g + 0.867 0.882 0.883 0.889 0.903 0.916 0.924 0.930 + 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u + 0.931 0.933 0.965 0.971 0.981 0.996 0.999 1.014 + 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u + 1.040 1.057 1.069 1.075 1.080 1.087 1.099 1.142 + 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g + 1.154 1.200 1.218 1.226 1.232 1.241 1.257 1.258 + 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u + 1.318 1.366 1.367 1.371 1.387 1.402 1.408 1.410 + 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u 14 Au 15 B2g + 1.422 1.427 1.462 1.464 1.513 1.526 1.526 1.531 + 30 B3u 15 B3g 29 B1g 31 Ag 30 B1g 16 B1u 31 B3u 15 Au + 1.534 1.543 1.547 1.552 1.577 1.582 1.586 1.589 + 31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g + 1.611 1.637 1.648 1.651 1.675 1.677 1.745 1.748 + 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u 17 B2g 34 B3u + 1.748 1.748 1.783 1.816 1.832 1.840 1.851 1.873 + 35 Ag 17 B3g 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u + 1.875 1.881 1.885 1.888 1.893 1.910 1.917 1.920 + 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 36 B2u + 1.925 1.932 1.939 1.942 1.947 1.947 1.969 1.971 + 18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u + 1.980 1.995 2.005 2.009 2.016 2.025 2.043 2.047 + 39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u + 2.053 2.054 2.067 2.080 2.084 2.106 2.128 2.131 + 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g + 2.135 2.137 2.150 2.151 2.158 2.171 2.181 2.186 + 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 24 B1u 44 Ag + 2.191 2.198 2.206 2.208 2.210 2.211 2.217 2.233 + 23 B2g 38 B1g 45 Ag 22 B3g 41 B3u 40 B2u 42 B3u 43 B3u + 2.240 2.243 2.248 2.253 2.258 2.268 2.274 2.285 + 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g + 2.292 2.306 2.309 2.322 2.325 2.332 2.335 2.344 + 44 B3u 46 Ag 43 B2u 22 Au 41 B1g 24 B3g 26 B1u 47 Ag + 2.351 2.351 2.363 2.374 2.375 2.388 2.402 2.412 + 25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u + 2.415 2.417 2.424 2.435 2.439 2.467 2.469 2.479 + 26 B2g 43 B1g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au + 2.499 2.504 2.510 2.514 2.527 2.529 2.537 2.539 + 26 Au 28 B1u 46 B2u 27 B2g 44 B1g 47 B2u 48 B3u 27 B3g + 2.554 2.583 2.584 2.597 2.604 2.619 2.664 2.693 + 45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g + 2.698 2.723 2.740 2.740 2.753 2.762 2.763 2.791 + 50 Ag 28 B3g 27 Au 49 B3u 49 B2u 51 Ag 48 B1g 49 B1g + 2.794 2.804 2.836 2.900 2.920 2.946 2.973 2.979 + 28 Au 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au + 3.014 3.018 3.029 3.049 3.054 3.113 3.119 3.127 + 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 52 B3u 53 Ag 52 B1g + 3.150 3.152 3.165 3.196 3.240 3.269 3.372 3.386 + 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u + 3.470 3.510 3.556 3.579 3.815 5.395 5.420 5.438 + 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g + 5.494 5.524 5.621 5.624 5.630 5.643 5.685 5.698 + 56 Ag 31 Au 56 B3u 32 B1u 56 B2u 57 Ag 32 B3g 33 B1u + 5.715 5.722 5.732 5.746 5.747 5.766 5.777 5.779 + 58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u + 5.801 5.804 5.810 5.811 5.835 5.836 5.839 5.847 + 57 B1g 32 Au 34 B1u 33 B3g 33 B2g 60 Ag 59 B3u 35 B1u + 5.858 5.859 5.879 5.887 5.888 5.890 5.903 5.930 + 60 B3u 58 B1g 33 Au 34 B3g 61 Ag 59 B2u 34 B2g 35 B2g + 5.936 5.937 5.962 5.969 5.984 5.999 6.041 6.063 + 59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 61 B3u + 6.065 6.114 6.118 6.121 6.141 6.143 6.159 6.161 + 36 B1u 63 Ag 35 Au 62 B2u 36 B2g 36 B3g 37 B1u 62 B3u + 6.180 6.184 6.188 6.207 6.212 6.219 6.225 6.231 + 38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au + 6.237 6.249 6.249 6.251 6.261 6.280 6.287 6.288 + 38 B2g 64 B3u 62 B1g 39 B1u 65 Ag 38 B3g 39 B2g 37 Au + 6.298 6.302 6.303 6.323 6.325 6.332 6.351 6.351 + 38 Au 40 B1u 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g + 6.353 6.384 6.411 6.411 6.411 6.415 6.415 6.415 + 65 B3u 64 B1g 40 B3g 41 B1u 67 Ag 66 B3u 41 B2g 39 Au + 6.418 6.426 6.432 6.434 6.437 6.442 6.451 6.455 + 66 B2u 40 Au 65 B1g 68 Ag 66 B1g 67 B3u 68 B3u 67 B2u + 6.473 6.494 6.499 6.506 6.510 6.514 6.516 6.519 + 41 B3g 42 B1u 41 Au 69 Ag 67 B1g 42 B2g 69 B3u 68 B2u + 6.523 6.527 6.539 6.554 6.557 6.580 6.585 6.615 + 42 B3g 70 Ag 69 B2u 70 B2u 42 Au 43 B1u 68 B1g 43 B2g + 6.621 6.635 6.646 6.686 6.690 6.695 6.742 6.766 + 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au 71 B2u 72 Ag + 6.768 6.889 6.948 6.955 6.960 7.025 7.030 7.049 + 70 B1g 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u + 7.208 7.419 7.464 7.467 7.501 7.841 7.900 7.910 + 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag + 7.912 7.961 7.981 7.988 8.066 8.205 8.218 8.218 + 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 76 Ag 45 B2g + 8.219 8.229 8.235 8.244 8.286 8.308 8.350 8.369 + 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u + 8.387 8.411 8.419 8.429 8.457 8.460 8.460 8.491 + 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u + 8.543 9.032 9.037 9.046 9.165 20.257 20.384 20.532 + 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u + 20.643 + 80 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-10.480 -10.480 -10.480 -10.480 -0.731 -0.707 -0.681 -0.656 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.418 -0.394 -0.372 -0.332 -0.322 + 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag + -- Virtual -- + -0.118 -0.082 -0.081 -0.057 -0.046 -0.040 -0.021 -0.018 + 4 B3u 4 B2u 1 B1u 1 B2g 5 Ag 1 B3g 1 Au 5 B3u + -0.017 0.006 0.018 0.044 0.051 0.052 0.062 0.086 + 4 B1g 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u + 0.089 0.091 0.094 0.101 0.102 0.113 0.119 0.133 + 7 Ag 7 B2u 7 B3u 2 B3g 2 B2g 8 Ag 2 Au 7 B1g + 0.143 0.152 0.153 0.158 0.188 0.195 0.199 0.220 + 9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g + 0.220 0.224 0.228 0.232 0.234 0.235 0.257 0.260 + 4 B1u 3 B2g 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u + 0.268 0.272 0.274 0.278 0.282 0.283 0.284 0.286 + 11 Ag 10 B1g 3 Au 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g + 0.290 0.300 0.313 0.338 0.360 0.368 0.373 0.377 + 11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g + 0.379 0.381 0.382 0.394 0.405 0.409 0.420 0.428 + 13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g + 0.443 0.451 0.473 0.497 0.499 0.502 0.525 0.543 + 6 B3g 14 B2u 14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g + 0.567 0.568 0.569 0.583 0.594 0.603 0.607 0.607 + 16 B2u 18 Ag 16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u + 0.612 0.622 0.625 0.639 0.639 0.653 0.654 0.657 + 8 B1u 19 Ag 18 B2u 18 B3u 19 B2u 7 B2g 17 B1g 7 B3g + 0.658 0.658 0.658 0.675 0.675 0.694 0.697 0.718 + 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au + 0.721 0.724 0.730 0.736 0.741 0.751 0.753 0.756 + 22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g + 0.761 0.763 0.764 0.767 0.779 0.779 0.801 0.801 + 20 B3u 21 B2u 10 B2g 21 B3u 9 Au 10 B3g 24 Ag 12 B1u + 0.801 0.807 0.807 0.825 0.837 0.841 0.843 0.850 + 10 Au 19 B1g 22 B3u 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g + 0.853 0.864 0.865 0.881 0.883 0.889 0.904 0.916 + 25 Ag 23 B2u 11 B3g 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g + 0.925 0.929 0.929 0.933 0.965 0.970 0.982 0.995 + 22 B1g 13 B1u 25 B3u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u + 1.000 1.014 1.043 1.060 1.070 1.074 1.082 1.087 + 24 B1g 26 B2u 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g + 1.101 1.147 1.157 1.205 1.222 1.227 1.232 1.241 + 27 B3u 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag + 1.255 1.261 1.322 1.366 1.367 1.392 1.393 1.408 + 27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 28 B1g 15 B1u 30 B2u + 1.409 1.427 1.432 1.451 1.465 1.468 1.513 1.526 + 14 Au 30 B3u 15 B2g 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u + 1.526 1.534 1.543 1.548 1.550 1.557 1.579 1.585 + 16 B1u 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 33 Ag 32 B3u + 1.589 1.591 1.615 1.639 1.651 1.654 1.678 1.681 + 31 B1g 16 Au 32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u + 1.746 1.748 1.750 1.752 1.784 1.821 1.834 1.844 + 17 B2g 34 B3u 17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u + 1.857 1.879 1.880 1.887 1.890 1.892 1.899 1.918 + 36 Ag 35 B2u 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u + 1.920 1.921 1.930 1.935 1.945 1.947 1.949 1.956 + 37 Ag 36 B2u 18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u + 1.973 1.976 1.984 2.004 2.009 2.011 2.023 2.028 + 19 B2g 38 B3u 39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag + 2.049 2.049 2.058 2.067 2.075 2.089 2.094 2.114 + 22 B1u 38 B2u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au + 2.137 2.137 2.143 2.143 2.154 2.157 2.158 2.181 + 21 B3g 39 B3u 20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g + 2.191 2.192 2.201 2.203 2.210 2.216 2.217 2.218 + 44 Ag 24 B1u 23 B2g 38 B1g 45 Ag 40 B2u 22 B3g 41 B3u + 2.222 2.236 2.251 2.251 2.256 2.261 2.266 2.272 + 42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u + 2.279 2.290 2.294 2.308 2.314 2.329 2.331 2.338 + 40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g + 2.341 2.346 2.351 2.357 2.370 2.382 2.382 2.394 + 26 B1u 47 Ag 44 B2u 25 B2g 42 B1g 27 B1u 23 Au 25 B3g + 2.407 2.418 2.420 2.421 2.426 2.441 2.446 2.472 + 45 B3u 45 B2u 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g + 2.473 2.485 2.508 2.510 2.511 2.520 2.532 2.533 + 47 B3u 25 Au 26 Au 28 B1u 46 B2u 27 B2g 47 B2u 44 B1g + 2.541 2.545 2.557 2.586 2.594 2.603 2.607 2.623 + 48 B3u 27 B3g 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g + 2.671 2.701 2.703 2.732 2.740 2.744 2.758 2.769 + 28 B2g 50 Ag 29 B2g 28 B3g 49 B3u 27 Au 49 B2u 48 B1g + 2.771 2.796 2.804 2.806 2.842 2.904 2.929 2.953 + 51 Ag 49 B1g 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u + 2.982 2.988 3.020 3.021 3.038 3.056 3.059 3.125 + 52 Ag 29 Au 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 53 Ag + 3.127 3.136 3.159 3.160 3.172 3.202 3.249 3.272 + 52 B3u 52 B1g 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u + 3.382 3.393 3.477 3.515 3.558 3.583 3.818 5.424 + 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u + 5.449 5.467 5.499 5.554 5.627 5.642 5.643 5.660 + 31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag + 5.703 5.708 5.726 5.741 5.750 5.754 5.755 5.773 + 32 B3g 33 B1u 58 Ag 32 B2g 57 B3u 57 B2u 58 B3u 56 B1g + 5.791 5.793 5.818 5.822 5.825 5.828 5.842 5.850 + 59 Ag 58 B2u 57 B1g 34 B1u 32 Au 33 B3g 60 Ag 33 B2g + 5.852 5.862 5.867 5.869 5.890 5.895 5.900 5.905 + 59 B3u 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u + 5.915 5.941 5.946 5.947 5.972 5.980 5.987 6.009 + 34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au + 6.042 6.071 6.094 6.125 6.129 6.132 6.166 6.167 + 61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g + 6.176 6.182 6.193 6.207 6.210 6.233 6.234 6.235 + 62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g + 6.245 6.256 6.260 6.262 6.266 6.267 6.272 6.302 + 37 B3g 38 B2g 36 Au 64 B3u 62 B1g 39 B1u 65 Ag 38 B3g + 6.305 6.306 6.307 6.318 6.322 6.327 6.329 6.350 + 37 Au 39 B2g 66 Ag 40 B1u 38 Au 64 B2u 63 B1g 65 B2u + 6.355 6.367 6.367 6.399 6.426 6.426 6.426 6.430 + 65 B3u 39 B3g 40 B2g 64 B1g 41 B1u 67 Ag 40 B3g 66 B3u + 6.430 6.432 6.433 6.440 6.441 6.441 6.447 6.450 + 41 B2g 39 Au 66 B2u 67 B3u 68 Ag 40 Au 65 B1g 66 B1g + 6.460 6.467 6.493 6.508 6.509 6.514 6.519 6.526 + 68 B3u 67 B2u 41 B3g 42 B1u 67 B1g 69 Ag 41 Au 68 B2u + 6.528 6.529 6.532 6.537 6.550 6.553 6.572 6.594 + 42 B2g 69 B3u 70 Ag 42 B3g 69 B2u 70 B2u 42 Au 43 B1u + 6.598 6.629 6.636 6.652 6.657 6.695 6.698 6.710 + 68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au + 6.749 6.770 6.775 6.891 6.952 6.955 6.969 7.024 + 71 B2u 72 Ag 70 B1g 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g + 7.036 7.057 7.214 7.453 7.499 7.502 7.536 7.869 + 73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u + 7.928 7.937 7.940 7.988 8.008 8.015 8.093 8.229 + 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u + 8.241 8.241 8.242 8.252 8.259 8.268 8.310 8.334 + 76 Ag 45 B2g 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag + 8.375 8.395 8.410 8.434 8.442 8.452 8.482 8.483 + 77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 78 B3u + 8.483 8.514 8.566 9.055 9.059 9.068 9.186 20.263 + 46 Au 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag + 20.390 20.538 20.649 + 80 B2u 80 B3u 80 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.034100 0.343835 + 2 C -0.034100 0.343835 + 3 C -0.034100 0.343835 + 4 C -0.034100 0.343835 + 5 H 0.034100 0.156165 + 6 H 0.034100 0.156165 + 7 H 0.034100 0.156165 + 8 H 0.034100 0.156165 + -------------------------------------------------------- + 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 -32.5574 XY -0.0000 YY -31.4229 + XZ 0.0000 YZ -0.0000 ZZ -31.2773 + 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 -678.0530 XXXY -0.0000 XXYY -178.3864 + XYYY -0.0000 YYYY -533.1403 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -123.6980 XYZZ -0.0000 YYZZ -99.6376 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -43.5023 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb118:19:582021MonFeb118:19:582021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ + + Total job time: 14908.87s(wall), 14889.18s(cpu) + Mon Feb 1 18:19:58 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/wB97X-V/slurm-1152205.out b/SF-TDDFT/wB97X-V/slurm-1152205.out index bffa6d1..2eaab37 100644 --- a/SF-TDDFT/wB97X-V/slurm-1152205.out +++ b/SF-TDDFT/wB97X-V/slurm-1152205.out @@ -45,3 +45,5 @@ QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem20134/hostfile # env setting # exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE +remove work dirs /mnt/beegfs/tmpdir/qchem20134.0 -- /mnt/beegfs/tmpdir/qchem20134.-1 +rm -rf /mnt/beegfs/tmpdir/qchem20134