From b2ca65806ed1ce4ca5f8e177a543b8f13f02046a Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Fri, 26 Mar 2021 07:34:07 +0100 Subject: [PATCH] D4h SF-ADC2-X AVTZ output --- .../AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 | 27 -- .../sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log | 326 ++++++++++++++ .../SF-ADC/sf-adc2-x/slurm-1157756.out | 49 -- .../SF-ADC/sf-adc2-x/slurm-1157757.out | 49 -- .../SF-ADC/sf-adc2-x/slurm-1157758.out | 47 -- .../SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log | 425 ++++++++++++++++++ 6 files changed, 751 insertions(+), 172 deletions(-) delete mode 100644 D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 delete mode 100644 D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157756.out delete mode 100644 D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157757.out delete mode 100644 D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157758.out create mode 100644 D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log diff --git a/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 b/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 deleted file mode 100644 index e6f451f..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.inp_40567.0 +++ /dev/null @@ -1,27 +0,0 @@ -$comment -SF-ADC2-X -$end - -$molecule -0 3 -C 0.000000 1.017702 0.000000 -C 1.017702 -0.000000 0.000000 -C -1.017702 0.000000 0.000000 -C -0.000000 -1.017702 0.000000 -H 0.000000 2.092429 0.000000 -H 2.092429 -0.000000 0.000000 -H -0.000000 -2.092429 0.000000 -H -2.092429 0.000000 0.000000 -$end - -$rem -JOBTYPE = sp -METHOD = ADC(2)-X -BASIS = aug-cc-pVTZ -MEM_TOTAL = 4000 -MEM_STATIC = 100 -SF_STATES = [2,2,0,0,0,0,0,0] -SPIN_FLIP = TRUE -UNRESTRICTED = TRUE -RPA = FALSE -$end diff --git a/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log b/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log index f65df4d..e809ff5 100644 --- a/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log +++ b/D4h/spin-flip/SF-ADC/sf-adc2-x/AVTZ/CBD_sf_adc2_x_avtz.log @@ -441,3 +441,329 @@ $end 2 6 0 7.010e-02 1.088e-01 0.0292 n n 3 8 0 3.723e-02 5.733e-02 0.0170 n n 4 10 0 1.105e-02 1.792e-02 0.0152 n n + 5 4 0 3.892e-03 6.542e-03 0.0151 n n Subspace collapsed. + 6 6 0 1.784e-03 3.153e-03 0.0150 n n + 7 8 0 6.732e-04 1.175e-03 0.0150 n n + 8 10 0 2.597e-04 4.550e-04 0.0150 n n + 9 4 0 8.542e-05 1.499e-04 0.0150 n n Subspace collapsed. + 10 6 0 4.474e-05 7.712e-05 0.0150 n n + 11 8 0 1.645e-05 2.818e-05 0.0150 n n + 12 10 0 6.871e-06 1.179e-05 0.0150 n n + 13 4 0 2.761e-06 4.892e-06 0.0150 n n Subspace collapsed. + 14 6 0 1.445e-06 2.570e-06 0.0150 n n + 15 8 2 4.406e-07 7.808e-07 0.0150 y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0150 a.u. (converged) + State 1: excitation energy = 0.0386 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 7.53944e-07 + + Total energy: -154.4193422119 a.u. + Excitation energy: -0.681740 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 = 0.9176, V2^2 = 0.0824 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B2g) B 0.5361 + 1 (B3g) A 1 (B3g) B -0.5361 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 1.80250e-07 + + Total energy: -154.4115690738 a.u. + Excitation energy: -0.470222 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 = 0.9075, V2^2 = 0.0925 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B3g) B -0.5395 + 1 (B2g) A 1 (B2g) B -0.5395 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 7.80755e-07 + + Total energy: -154.3792502061 a.u. + Excitation energy: 0.409219 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 = 0.8323, V2^2 = 0.1677 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B3g) A 1 (B2g) B 0.5286 + 1 (B2g) A 1 (B3g) B -0.5286 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 4.08610e-07 + + Total energy: -154.3557353038 a.u. + Excitation energy: 1.049092 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 = 0.9043, V2^2 = 0.0957 + + Important amplitudes: + occ i occ j vir a vir b v + ------------------------------------------------------------- + 1 (B2g) A 1 (B3g) B 0.5590 + 1 (B3g) A 1 (B2g) B 0.5590 + ------------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 5783.90 s wall 236678.83 s +================================================================================ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054 + 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g + 7.718 14.913 15.774 17.200 17.200 + 58 Ag 59 Ag 60 Ag 46 B2u 46 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.690 -0.536 -0.507 -0.507 -0.385 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.566995 0.558938 + 2 C -0.566977 0.558856 + 3 C -0.566977 0.558856 + 4 C -0.566995 0.558938 + 5 H 0.566989 -0.058910 + 6 H 0.566983 -0.058884 + 7 H 0.566989 -0.058910 + 8 H 0.566983 -0.058884 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 2.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -21.7042 XY -0.0000 YY -21.7042 + XZ -0.0000 YZ 0.0000 ZZ -27.7380 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -108.4122 XXXY -0.0000 XXYY -45.3815 + XYYY -0.0000 YYYY -108.4122 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar2603:52:162021FriMar2603:52:162021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.706371\\@ + + Total job time: 236786.19s(wall), 5889.81s(cpu) + Fri Mar 26 03:52:16 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157756.out b/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157756.out deleted file mode 100644 index 6208b56..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157756.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x -input file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp -output file: 6-31+G_d/CBD_sf_adc2_x_6_31G_d.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem40176 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem40176 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem40176 -workdir0: /mnt/beegfs/tmpdir/qchem40176 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40176/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem40176.0 -- /mnt/beegfs/tmpdir/qchem40176.-1 -rm -rf /mnt/beegfs/tmpdir/qchem40176 diff --git a/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157757.out b/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157757.out deleted file mode 100644 index 7683d7d..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157757.out +++ /dev/null @@ -1,49 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x -input file: AVDZ/CBD_sf_adc2_x_avdz.inp -output file: AVDZ/CBD_sf_adc2_x_avdz.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem40362 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem40362 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem40362 -workdir0: /mnt/beegfs/tmpdir/qchem40362 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40362/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE -remove work dirs /mnt/beegfs/tmpdir/qchem40362.0 -- /mnt/beegfs/tmpdir/qchem40362.-1 -rm -rf /mnt/beegfs/tmpdir/qchem40362 diff --git a/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157758.out b/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157758.out deleted file mode 100644 index bf22a89..0000000 --- a/D4h/spin-flip/SF-ADC/sf-adc2-x/slurm-1157758.out +++ /dev/null @@ -1,47 +0,0 @@ -You are running Q-Chem version: 5.2.1 -QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! -unset QCLOCALSCR ... - -# -# job setting -# -local host: compute-3-0.local -current dir: /mnt/beegfs/emonino/CBD/D4h/spin-flip/SF-ADC/sf-adc2-x -input file: AVTZ/CBD_sf_adc2_x_avtz.inp -output file: AVTZ/CBD_sf_adc2_x_avtz.log -nprocs : 0 -nthreads : 1 -# -# qchem installation setting -# -QC: /share/apps/common/q-chem/5.2.1 -QCAUX: /share/apps/common/q-chem/5.2.1/qcaux -QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s -PARALLEL: -DSERIAL -QCMPI: seq -# -# qchem directory setting -# -qcrun: qchem40567 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem40567 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem40567 -workdir0: /mnt/beegfs/tmpdir/qchem40567 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40567/hostfile - -# -# env setting -# -exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE diff --git a/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log b/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log new file mode 100644 index 0000000..2ab04c8 --- /dev/null +++ b/D4h/spin-flip/SF-ADC/sf-adc3/AVTZ/CBD_sf_adc3_avtz.log @@ -0,0 +1,425 @@ + +Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp +qchem AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_11779.0 /mnt/beegfs/tmpdir/qchem11779/ + 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 Thu Mar 25 07:24:56 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem11779// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-ADC3 +$end + +$molecule +0 3 +C 0.000000 1.017702 0.000000 +C 1.017702 -0.000000 0.000000 +C -1.017702 0.000000 0.000000 +C -0.000000 -1.017702 0.000000 +H 0.000000 2.092429 0.000000 +H 2.092429 -0.000000 0.000000 +H -0.000000 -2.092429 0.000000 +H -2.092429 0.000000 0.000000 +$end + +$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 +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.0177020000 -0.0000000000 0.0000000000 + 2 C 0.0000000000 1.0177020000 -0.0000000000 + 3 C -0.0000000000 -1.0177020000 0.0000000000 + 4 C -1.0177020000 0.0000000000 -0.0000000000 + 5 H 2.0924290000 -0.0000000000 0.0000000000 + 6 H 0.0000000000 2.0924290000 -0.0000000000 + 7 H -2.0924290000 0.0000000000 -0.0000000000 + 8 H -0.0000000000 -2.0924290000 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 99.44981958 hartrees + There are 15 alpha and 13 beta electrons + Requested basis set is aug-cc-pVTZ + There are 92 shells and 276 basis functions + Total memory of 4000 MB is distributed as follows: + MEM_STATIC is set to 100 MB + QALLOC/CCMAN JOB total memory use is 3900 MB + Warning: actual memory use might exceed 4000 MB + + Total QAlloc Memory Limit 4000 MB + Mega-Array Size 98 MB + MEM_STATIC part 100 MB + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.439248 + C ( 3) 1.439248 2.035404 + C ( 4) 2.035404 1.439248 1.439248 + H ( 5) 1.074727 2.326795 2.326795 3.110131 + H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 + H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 + H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 + H ( 7) + H ( 8) 2.959141 + + A cutoff of 1.0D-11 yielded 4260 shell pairs + There are 38516 function pairs ( 51904 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + Q-Chem warning in module stvman/mkSTV.C, line 318: + + Overlap eigenvalue is smaller than square root of threshold + Use THRESH >= 12 to get rid of this warning + + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + An unrestricted Hartree-Fock SCF calculation will be + performed using Pulay DIIS extrapolation + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -155.1839420078 2.57E-02 + 2 -153.6595138417 1.65E-03 + 3 -153.7023451289 4.17E-04 + 4 -153.7060328069 1.37E-04 + 5 -153.7063133700 1.81E-05 + 6 -153.7063541118 4.09E-06 + 7 -153.7063657432 1.53E-06 + 8 -153.7063705185 5.63E-07 + 9 -153.7063714258 1.00E-07 + 10 -153.7063714565 2.15E-08 + 11 -153.7063714673 8.02E-09 Convergence criterion met + --------------------------------------- + = 2.0188 + SCF time: CPU 100.28 s wall 101.62 s + SCF energy in the final basis set = -153.70637147 + Total energy in the final basis set = -153.70637147 +================================================================================ +| | +| A D C M A N | +| | + ------------------------------------------------------------------------------ +| | +| Components: | +| | +| - libvmm - 1.3-trunk | +| Authors: | +| Evgeny Epifanovsky, Ilya Kaliman | +| | +| - libtensor - 2.5-trunk | +| Authors: | +| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | +| Ilya Kaliman | +| | +| - libwfa - 1.1-beta | +| Authors: | +| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | +| | +| - libadc - 1.1-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | +| | +| - adcman - 2.6-trunk | +| Authors: | +| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | +| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | +| Matthias Schneider, Jan Wenzel, Andreas Dreuw | +| | +| Authors of earlier versions of ADCMAN: | +| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | +| | +================================================================================ + + + Alpha MOs, Unrestricted + -- Occupied -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B2u 9 B3u 14 Ag + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.054 + 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B3u + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 37 Ag 14 B2g 14 B3g 18 B1g 28 B2u 28 B3u 20 B1u 19 B1g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g + 7.718 14.913 15.774 17.200 17.200 + 58 Ag 59 Ag 60 Ag 46 B2u 46 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -0.695 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.690 -0.536 -0.507 -0.507 -0.385 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B2u + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 B3u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 B2u 16 B3u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 32 Ag 22 B3u 22 B2u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 B2u 32 B3u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B2u + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 B3u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u + +-------------------------------------------------------------------------------- + HF Summary +-------------------------------------------------------------------------------- + Energy: -153.7063714673 a.u. + Dip. moment [a.u.]: [ -0.000000, 0.000000, -0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.790013, 91.790013, 20.622508] + Total [a.u.]: 204.202534 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.6879172519 a.u. + Total energy: -154.3942887193 a.u. + Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 91.778018, 91.778018, 20.347761] + Total [a.u.]: 203.903796 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0267700503 a.u. + Total energy: -154.4210587696 a.u. +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.153e-01 4.477e-01 0.1773 n n Guess. + 1 4 0 2.137e-01 3.043e-01 0.0401 n n + 2 6 0 6.588e-02 9.794e-02 -0.0025 n n + 3 8 0 2.482e-02 3.675e-02 -0.0079 n n + 4 10 0 7.124e-03 1.036e-02 -0.0086 n n + 5 4 0 2.449e-03 3.684e-03 -0.0086 n n Subspace collapsed. + 6 6 0 9.960e-04 1.419e-03 -0.0086 n n + 7 8 0 3.471e-04 5.155e-04 -0.0086 n n