diff --git a/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log b/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log index 5ad0cda..9ead563 100644 --- a/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log +++ b/EOM-SF-CC_2_3/AVTZ/CBD_eom_sf_cc2_3_avtz.log @@ -1294,4 +1294,6 @@ NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 -Itr|ConvR|ResNormR|NVecs|Comments \ No newline at end of file +Itr|ConvR|ResNormR|NVecs|Comments + 0| 0 |2.0E-01 | 2 | + 1| 0 |5.3E-02 | 4 |KMatrix::Alloc() : alloc failed. Size requested=1815 diff --git a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log index afec86a..a3936a4 100644 --- a/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log +++ b/SF-ADC/sf-adc2-x/AVQZ/CBD_sf_adc2_x_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 1 AVQZ/CBD_sf_adc2_x_avqz.inp -qchem AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ +qchem AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_adc2_x_avqz.inp_20403.0 /mnt/beegfs/tmpdir/qchem20403/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_adc2_x_avqz.inp_32399.0 /mnt/beegfs/tmpdir/qchem32399/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Mon Feb 8 11:27:16 2021 + Q-Chem begins on Mon Feb 22 11:30:18 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem32399// + Scratch files written to /mnt/beegfs/tmpdir/qchem20403// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -196,343 +196,3 @@ $end 6 -153.6778421368 2.62E-06 7 -153.6778541480 9.36E-07 8 -153.6778589670 3.72E-07 - 9 -153.6778600439 8.86E-08 - 10 -153.6778601278 1.99E-08 - 11 -153.6778601363 5.88E-09 Convergence criterion met - --------------------------------------- - = 2.0193 - SCF time: CPU 1092.14 s wall 1093.83 s - SCF energy in the final basis set = -153.67786014 - Total energy in the final basis set = -153.67786014 -================================================================================ -| | -| 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 -- --11.253 -11.253 -11.252 -11.251 -1.187 -0.948 -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 -- - 0.027 0.031 0.032 0.044 0.078 0.085 0.094 0.095 - 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 2 B3g - 0.096 0.097 0.099 0.108 0.119 0.119 0.119 0.121 - 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag - 0.141 0.167 0.188 0.204 0.217 0.228 0.230 0.234 - 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u 8 B2u - 0.243 0.245 0.263 0.263 0.271 0.274 0.276 0.278 - 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g 4 B1u 9 B3u 3 B3g - 0.282 0.300 0.303 0.318 0.325 0.332 0.348 0.356 - 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 3 Au 10 B3u 10 B2u - 0.358 0.364 0.368 0.385 0.391 0.393 0.394 0.412 - 5 B1u 11 B3u 13 Ag 14 Ag 4 Au 12 B3u 11 B2u 5 Au - 0.416 0.419 0.422 0.427 0.432 0.457 0.467 0.479 - 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 13 B2u 10 B1g 11 B1g - 0.481 0.483 0.487 0.507 0.509 0.531 0.545 0.567 - 14 B3u 12 B1g 6 B1u 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u - 0.581 0.584 0.587 0.605 0.650 0.650 0.666 0.670 - 6 B2g 15 B2u 17 Ag 6 B3g 7 B1u 16 B3u 6 Au 8 B1u - 0.674 0.681 0.686 0.692 0.725 0.737 0.740 0.743 - 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag 16 B2u 17 B3u - 0.745 0.756 0.756 0.785 0.788 0.794 0.811 0.814 - 8 B2g 17 B2u 8 B3g 16 B1g 18 B3u 20 Ag 21 Ag 18 B2u - 0.814 0.836 0.843 0.844 0.848 0.853 0.865 0.890 - 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag 17 B1g 8 Au - 0.930 0.943 0.947 0.953 0.959 0.966 0.981 0.982 - 20 B3u 9 B3g 20 B2u 9 B2g 21 B3u 21 B2u 10 B2g 10 B3g - 0.996 1.012 1.025 1.035 1.062 1.077 1.097 1.102 - 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u 20 B1g 9 Au - 1.114 1.137 1.146 1.166 1.168 1.170 1.183 1.185 - 24 Ag 25 Ag 23 B2u 10 Au 21 B1g 23 B3u 11 B2g 24 B3u - 1.193 1.220 1.244 1.260 1.260 1.263 1.264 1.286 - 11 B3g 12 B1u 24 B2u 22 B1g 11 Au 26 Ag 13 B1u 12 B2g - 1.287 1.310 1.334 1.346 1.348 1.349 1.378 1.394 - 25 B3u 25 B2u 14 B1u 12 B3g 23 B1g 27 Ag 28 Ag 13 B3g - 1.412 1.417 1.434 1.474 1.509 1.514 1.531 1.533 - 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B3g - 1.534 1.605 1.613 1.627 1.627 1.638 1.654 1.655 - 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u 30 Ag 15 B1u - 1.692 1.693 1.750 1.754 1.783 1.791 1.801 1.813 - 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag 30 B3u 30 B2u - 1.820 1.822 1.863 1.874 1.877 1.883 1.887 1.896 - 28 B1g 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g 31 B2u 32 Ag - 1.926 1.995 1.996 2.002 2.022 2.034 2.040 2.053 - 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u 34 Ag 17 B2g - 2.070 2.077 2.086 2.093 2.096 2.114 2.115 2.128 - 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 33 B3u 31 B1g 16 Au - 2.131 2.137 2.160 2.167 2.172 2.197 2.227 2.236 - 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g 17 Au 20 B1u - 2.245 2.251 2.282 2.294 2.308 2.313 2.318 2.334 - 18 B2g 38 Ag 19 B3g 34 B3u 39 Ag 34 B2u 35 B3u 35 B2u - 2.363 2.363 2.363 2.389 2.419 2.427 2.427 2.440 - 21 B1u 36 B3u 19 B2g 36 B2u 33 B1g 20 B2g 22 B1u 37 B2u - 2.442 2.450 2.458 2.462 2.467 2.493 2.504 2.526 - 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g 18 Au 38 B3u - 2.533 2.540 2.581 2.595 2.607 2.615 2.615 2.665 - 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g 41 Ag 35 B1g - 2.679 2.698 2.701 2.730 2.741 2.746 2.762 2.806 - 39 B3u 40 B2u 24 B1u 20 Au 36 B1g 40 B3u 23 B2g 21 Au - 2.817 2.827 2.846 2.861 2.863 2.883 2.899 2.901 - 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au 41 B2u 25 B1u - 2.951 2.957 3.014 3.066 3.096 3.098 3.120 3.126 - 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag 46 Ag 23 Au - 3.127 3.161 3.169 3.202 3.216 3.227 3.248 3.275 - 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 41 B1g - 3.283 3.314 3.415 3.421 3.501 3.526 3.541 3.548 - 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag 25 B3g 42 B1g - 3.575 3.625 3.636 3.644 3.659 3.663 3.675 3.698 - 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 47 B3u - 3.720 3.811 3.811 3.826 3.843 3.878 3.909 3.920 - 43 B1g 27 B2g 25 Au 47 B2u 27 B3g 44 B1g 28 B1u 48 B2u - 3.922 3.986 3.999 4.021 4.032 4.049 4.063 4.069 - 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag 45 B1g 50 B2u - 4.136 4.166 4.179 4.227 4.248 4.258 4.279 4.343 - 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g 29 B2g 29 B3g - 4.348 4.386 4.398 4.425 4.448 4.497 4.502 4.537 - 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au 30 B1u 53 Ag - 4.592 4.650 4.660 4.674 4.702 4.707 4.713 4.865 - 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g 52 B3u 53 B2u - 4.920 4.944 5.001 5.071 5.073 5.085 5.201 5.280 - 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 55 B3u - 5.293 5.384 5.418 5.584 5.692 5.698 5.785 5.815 - 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u - 5.867 5.897 5.967 6.007 6.029 6.045 6.160 6.168 - 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 32 B3g 59 Ag - 6.183 6.188 6.208 6.245 6.282 6.327 6.360 6.365 - 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g - 6.419 6.427 6.467 6.491 6.492 6.507 6.512 6.558 - 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 58 B2u 61 Ag 55 B1g - 6.576 6.607 6.613 6.625 6.646 6.669 6.701 6.705 - 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g 33 Au 59 B2u - 6.711 6.745 6.764 6.772 6.776 6.820 6.825 6.833 - 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 34 Au - 6.859 6.886 6.908 6.917 6.975 6.986 6.996 7.042 - 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag 61 B2u 62 B3u - 7.051 7.053 7.085 7.121 7.128 7.179 7.181 7.225 - 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u - 7.243 7.281 7.297 7.334 7.382 7.445 7.483 7.496 - 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g 61 B1g 36 Au - 7.542 7.583 7.587 7.621 7.648 7.683 7.701 7.782 - 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g - 7.827 7.836 7.897 7.899 7.916 7.968 7.984 8.035 - 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g 66 B2u 67 B2u - 8.080 8.120 8.150 8.155 8.251 8.260 8.294 8.345 - 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u 64 B1g 68 B3u - 8.353 8.450 8.493 8.503 8.551 8.594 8.602 8.649 - 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag 69 B3u 42 B3g - 8.669 8.750 8.775 8.776 8.815 8.891 8.941 9.032 - 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag - 9.039 9.042 9.118 9.154 9.157 9.250 9.250 9.284 - 70 B3u 70 B2u 68 B1g 43 B3g 71 B3u 71 B2u 44 B1u 69 B1g - 9.329 9.458 9.514 9.535 9.539 9.542 9.562 9.595 - 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u 70 B1g 44 B3g - 9.663 9.694 9.703 9.767 9.800 9.841 9.944 9.956 - 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g - 9.999 10.112 10.131 10.183 10.203 10.277 10.282 10.386 - 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u - 10.586 10.656 10.674 10.761 10.771 10.818 10.829 11.007 - 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag - 11.189 11.314 11.411 11.505 11.712 11.713 11.779 12.623 - 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g - 12.857 13.361 13.492 14.238 26.155 26.319 26.424 26.649 - 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u - - Beta MOs, Unrestricted - -- Occupied -- --11.243 -11.242 -11.241 -11.241 -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 -- - 0.028 0.032 0.032 0.044 0.046 0.077 0.082 0.085 - 5 Ag 4 B3u 4 B2u 3 B1g 1 B2g 1 B3g 2 B1u 6 Ag - 0.097 0.098 0.100 0.108 0.114 0.119 0.120 0.120 - 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 6 B3u 6 B2u 4 B1g - 0.123 0.140 0.141 0.190 0.208 0.224 0.233 0.235 - 8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 3 B1u - 0.237 0.244 0.249 0.256 0.264 0.265 0.278 0.283 - 8 B2u 10 Ag 6 B1g 2 Au 7 B1g 11 Ag 9 B3u 9 B2u - 0.284 0.286 0.295 0.308 0.314 0.319 0.328 0.355 - 4 B1u 3 B2g 3 B3g 4 B2g 4 B3g 8 B1g 12 Ag 10 B3u - 0.357 0.368 0.369 0.375 0.383 0.387 0.395 0.397 - 10 B2u 5 B1u 13 Ag 11 B3u 3 Au 14 Ag 11 B2u 12 B3u - 0.409 0.414 0.421 0.424 0.428 0.434 0.446 0.470 - 4 Au 5 Au 5 B3g 13 B3u 5 B2g 12 B2u 9 B1g 10 B1g - 0.472 0.479 0.482 0.487 0.503 0.510 0.513 0.534 - 13 B2u 11 B1g 14 B3u 12 B1g 6 B1u 14 B2u 13 B1g 15 Ag - 0.547 0.575 0.592 0.592 0.603 0.634 0.656 0.663 - 16 Ag 15 B3u 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u - 0.684 0.688 0.697 0.699 0.702 0.703 0.731 0.741 - 7 B3g 7 B2g 18 Ag 14 B1g 6 Au 8 B1u 15 B1g 19 Ag - 0.743 0.746 0.753 0.762 0.768 0.796 0.799 0.799 - 16 B2u 17 B3u 8 B2g 8 B3g 17 B2u 16 B1g 18 B3u 20 Ag - 0.815 0.822 0.830 0.844 0.846 0.849 0.854 0.855 - 21 Ag 18 B2u 9 B1u 10 B1u 19 B3u 19 B2u 7 Au 22 Ag - 0.875 0.894 0.932 0.950 0.958 0.961 0.968 0.970 - 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 21 B3u 21 B2u 9 B2g - 0.988 0.989 1.011 1.014 1.030 1.036 1.066 1.080 - 10 B2g 10 B3g 11 B1u 18 B1g 23 Ag 19 B1g 22 B3u 22 B2u - 1.107 1.108 1.121 1.141 1.151 1.174 1.176 1.176 - 9 Au 20 B1g 24 Ag 25 Ag 23 B2u 23 B3u 21 B1g 10 Au - 1.191 1.210 1.226 1.242 1.250 1.263 1.266 1.271 - 24 B3u 11 B2g 11 B3g 12 B1u 24 B2u 22 B1g 26 Ag 13 B1u - 1.276 1.295 1.299 1.321 1.351 1.352 1.355 1.355 - 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 23 B1g 12 B3g 27 Ag - 1.389 1.411 1.423 1.431 1.444 1.481 1.518 1.519 - 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u - 1.533 1.541 1.545 1.615 1.618 1.631 1.638 1.640 - 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 28 B3u 13 Au 28 B2u - 1.658 1.679 1.695 1.702 1.750 1.757 1.784 1.795 - 30 Ag 15 B1u 29 B3u 14 Au 26 B1g 29 B2u 27 B1g 31 Ag - 1.803 1.823 1.824 1.833 1.873 1.877 1.883 1.885 - 30 B3u 28 B1g 30 B2u 16 B1u 17 B1u 29 B1g 15 B2g 15 B3g - 1.890 1.905 1.933 1.995 1.998 2.016 2.027 2.037 - 31 B2u 32 Ag 31 B3u 32 B2u 33 Ag 16 B2g 16 B3g 32 B3u - 2.052 2.057 2.076 2.084 2.088 2.096 2.102 2.117 - 34 Ag 17 B2g 18 B1u 17 B3g 35 Ag 30 B1g 15 Au 31 B1g - 2.117 2.139 2.143 2.147 2.164 2.172 2.177 2.213 - 33 B3u 16 Au 19 B1u 36 Ag 33 B2u 32 B1g 37 Ag 18 B3g - 2.231 2.252 2.253 2.259 2.304 2.306 2.315 2.319 - 17 Au 20 B1u 38 Ag 18 B2g 34 B3u 19 B3g 39 Ag 34 B2u - 2.324 2.340 2.367 2.380 2.390 2.394 2.425 2.442 - 35 B3u 35 B2u 36 B3u 21 B1u 19 B2g 36 B2u 33 B1g 22 B1u - 2.447 2.450 2.451 2.458 2.470 2.475 2.485 2.509 - 20 B2g 37 B2u 37 B3u 40 Ag 23 B1u 21 B2g 20 B3g 21 B3g - 2.528 2.535 2.541 2.545 2.587 2.609 2.614 2.626 - 18 Au 38 B3u 22 B2g 34 B1g 38 B2u 19 Au 39 B2u 22 B3g - 2.631 2.679 2.686 2.709 2.713 2.739 2.748 2.754 - 41 Ag 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u - 2.773 2.823 2.826 2.832 2.851 2.870 2.877 2.895 - 23 B2g 21 Au 23 B3g 42 Ag 37 B1g 43 Ag 41 B3u 22 Au - 2.905 2.912 2.957 2.967 3.017 3.074 3.102 3.102 - 41 B2u 25 B1u 38 B1g 44 Ag 39 B1g 42 B3u 42 B2u 45 Ag - 3.124 3.131 3.134 3.165 3.175 3.215 3.220 3.233 - 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g - 3.254 3.280 3.291 3.322 3.419 3.431 3.516 3.531 - 24 B3g 41 B1g 44 B3u 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag - 3.552 3.560 3.581 3.631 3.640 3.648 3.675 3.677 - 25 B3g 42 B1g 45 B2u 24 Au 46 B3u 49 Ag 26 B3g 26 B2g - 3.680 3.704 3.725 3.818 3.826 3.837 3.857 3.884 - 46 B2u 47 B3u 43 B1g 25 Au 27 B2g 47 B2u 27 B3g 44 B1g - 3.916 3.924 3.929 3.989 4.005 4.024 4.035 4.052 - 28 B1u 48 B2u 29 B1u 50 Ag 48 B3u 49 B3u 49 B2u 51 Ag - 4.071 4.075 4.157 4.171 4.184 4.233 4.256 4.272 - 45 B1g 50 B2u 26 Au 46 B1g 50 B3u 28 B2g 47 B1g 28 B3g - 4.289 4.350 4.359 4.394 4.402 4.429 4.452 4.508 - 29 B2g 29 B3g 27 Au 52 Ag 48 B1g 51 B2u 51 B3u 28 Au - 4.511 4.542 4.601 4.661 4.668 4.682 4.704 4.712 - 30 B1u 53 Ag 30 B3g 29 Au 30 B2g 54 Ag 52 B2u 49 B1g - 4.715 4.868 4.922 4.947 5.007 5.078 5.086 5.097 - 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u - 5.203 5.285 5.298 5.388 5.421 5.588 5.705 5.707 - 51 B1g 55 B3u 52 B1g 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag - 5.798 5.824 5.876 5.906 5.983 6.018 6.043 6.061 - 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g - 6.172 6.176 6.194 6.199 6.220 6.261 6.289 6.337 - 32 B3g 59 Ag 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u - 6.366 6.375 6.439 6.446 6.492 6.500 6.508 6.517 - 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 58 B2u - 6.524 6.567 6.593 6.620 6.627 6.635 6.655 6.678 - 61 Ag 55 B1g 34 B3g 37 B1u 59 B3u 62 Ag 35 B2g 56 B1g - 6.713 6.718 6.724 6.756 6.772 6.783 6.786 6.828 - 59 B2u 38 B1u 33 Au 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag - 6.833 6.836 6.869 6.903 6.917 6.923 6.981 6.995 - 36 B3g 34 Au 57 B1g 39 B1u 37 B2g 61 B3u 37 B3g 64 Ag - 7.005 7.051 7.056 7.059 7.093 7.130 7.132 7.186 - 61 B2u 62 B3u 65 Ag 58 B1g 62 B2u 35 Au 66 Ag 63 B3u - 7.189 7.236 7.253 7.291 7.309 7.348 7.390 7.458 - 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g - 7.495 7.509 7.546 7.597 7.599 7.635 7.663 7.687 - 61 B1g 36 Au 67 Ag 64 B2u 41 B1u 40 B2g 39 B3g 65 B3u - 7.710 7.797 7.830 7.841 7.900 7.911 7.921 7.977 - 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g - 7.989 8.037 8.093 8.133 8.153 8.158 8.253 8.268 - 66 B2u 67 B2u 39 Au 41 B2g 67 B3u 69 Ag 68 B2u 42 B1u - 8.297 8.346 8.363 8.456 8.497 8.504 8.552 8.594 - 64 B1g 68 B3u 40 Au 41 B3g 65 B1g 70 Ag 43 B1u 71 Ag - 8.605 8.651 8.670 8.753 8.778 8.783 8.818 8.902 - 69 B3u 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au - 8.943 9.035 9.040 9.044 9.122 9.158 9.163 9.250 - 67 B1g 72 Ag 70 B3u 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u - 9.250 9.285 9.330 9.458 9.515 9.538 9.541 9.542 - 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 43 Au 74 Ag 72 B2u - 9.563 9.598 9.664 9.696 9.705 9.773 9.801 9.842 - 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g - 9.948 9.958 10.000 10.115 10.132 10.188 10.203 10.279 - 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u - 10.284 10.385 10.591 10.661 10.675 10.761 10.771 10.820 - 73 B1g 75 B3u 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 77 Ag - 10.828 11.008 11.191 11.314 11.412 11.510 11.714 11.714 - 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u - 11.780 12.624 12.857 13.361 13.493 14.239 26.162 26.325 - 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u - 26.430 26.656 - 79 B1g 80 B3u - --------------------------------------------------------------------------------- - HF Summary --------------------------------------------------------------------------------- - Energy: -153.6778601363 a.u. - Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] - Total dipole [Debye]: 0.000000 - [a.u.]: [ 101.840382, 84.992596, 20.747863] - Total [a.u.]: 207.580841 --------------------------------------------------------------------------------- - --------------------------------------------------------------------------------- - MP(2) Summary --------------------------------------------------------------------------------- - MP energy contribution: -0.7691395495 a.u. - Total energy: -154.4469996858 a.u. - Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] - Total dipole [Debye]: 0.000000 - [a.u.]: [ 101.739333, 84.720857, 20.320490] - Total [a.u.]: 206.780680 --------------------------------------------------------------------------------- - Starting Davidson for excited states of irrep Ag ... --------------------------------------------------------------------------------- - It NVec Conv Avg. Norm Max. Norm Conv. states Remark --------------------------------------------------------------------------------- - 2 0 3.970e-01 5.628e-01 0.1930 n n Guess. - 1 4 0 3.082e-01 5.634e-01 0.0222 n n - 2 6 0 1.871e-01 3.637e-01 -0.0109 n n - 3 8 0 7.001e-02 1.351e-01 -0.0167 n n - 4 10 0 2.293e-02 4.434e-02 -0.0173 n n - 5 4 0 8.058e-03 1.544e-02 -0.0173 n n Subspace collapsed. - 6 6 0 3.302e-03 6.190e-03 -0.0173 n n - 7 8 0 1.470e-03 2.839e-03 -0.0173 n n diff --git a/SF-ADC/sf-adc2-x/q_chem b/SF-ADC/sf-adc2-x/q_chem index 9c889f6..65cbd49 100755 --- a/SF-ADC/sf-adc2-x/q_chem +++ b/SF-ADC/sf-adc2-x/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-ADC2-X #SBATCH --nodes=1 -#SBATCH -n 4 +#SBATCH -n 8 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.log b/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.log index 1803c9f..10a905c 100644 --- a/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.log +++ b/SF-ADC/sf-adc3/AVQZ/CBD_sf_adc3_avqz.log @@ -513,3 +513,27 @@ $end [a.u.]: [ 101.840382, 84.992596, 20.747863] Total [a.u.]: 207.580841 -------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(2) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.7691395495 a.u. + Total energy: -154.4469996858 a.u. + Dip. moment [a.u.]: [ 0.000000, -0.000000, 0.000000] + Total dipole [Debye]: 0.000000 + [a.u.]: [ 101.739333, 84.720857, 20.320490] + Total [a.u.]: 206.780680 +-------------------------------------------------------------------------------- + +-------------------------------------------------------------------------------- + MP(3) Summary +-------------------------------------------------------------------------------- + MP energy contribution: -0.0211825855 a.u. + Total energy: -154.4681822713 a.u. +-------------------------------------------------------------------------------- + Starting Davidson for excited states of irrep Ag ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 2 0 3.305e-01 5.173e-01 0.1850 n n Guess. + 1 4 0 2.955e-01 5.386e-01 0.0359 n n diff --git a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp index fd24c71..9fbbaca 100644 --- a/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp +++ b/SF-TDDFT/b3lyp/AVQZ/CBD_sf_td_b3lyp_avqz.inp @@ -1,46 +1,17 @@ -$comment -SCF_GUESS -$end - -$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 = B3LYP -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -MAX_SCF_CYCLES = 200 -UNRESTRICTED = TRUE -RPA = FALSE -$end - -@@@@@ - $comment SF-B3LYP $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 +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 @@ -53,9 +24,8 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 10 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE -SCF_GUESS = READ $end 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 ed35d12..c92e067 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_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/ +Running Job 1 of 1 AVQZ/CBD_sf_td_b3lyp_avqz.inp +qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_22236.0 /mnt/beegfs/tmpdir/qchem22236/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_22236.0 /mnt/beegfs/tmpdir/qchem22236/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_39726.0 /mnt/beegfs/tmpdir/qchem39726/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Wed Feb 3 17:00:04 2021 + Q-Chem begins on Mon Mar 1 08:13:26 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem39726// + Scratch files written to /mnt/beegfs/tmpdir/qchem22236// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -92,19 +92,19 @@ Checking the input file for inconsistencies... ...done. User input: -------------------------------------------------------------- $comment -SCF_GUESS +SF-B3LYP $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 +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 @@ -113,28 +113,32 @@ METHOD = B3LYP BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 -MAX_SCF_CYCLES = 200 +MAX_SCF_CYCLES = 100 +MAX_CIS_CYCLES = 100 +SPIN_FLIP = TRUE UNRESTRICTED = TRUE +CIS_N_ROOTS = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE 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 + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees + Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -145,24 +149,29 @@ $end 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 + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) - H ( 8) 5.828965 + H ( 8) 3.084555 - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees + Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -183,512 +192,408 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 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: - - Error in gen_scfman - - - Please submit a crash report at q-chem.com/reporter - - - -Running Job 2 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp -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 - - - 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 20:32:12 2021 - -Host: -0 - - Scratch files written to /mnt/beegfs/tmpdir/qchem39726// - Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 -Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: - MEM_TOTAL 5000 -NAlpha2: 30 -NElect 28 -Mult 3 - -Checking the input file for inconsistencies... ...done. - --------------------------------------------------------------- -User input: --------------------------------------------------------------- - -$comment -SF-B3LYP -$end - -$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 = B3LYP -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 = 10 -CIS_SINGLETS = TRUE -CIS_TRIPLETS = TRUE -RPA = FALSE -SCF_GUESS = READ -$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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 - Correlation: 0.1900 VWN1RPA + 0.8100 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 + 1 -155.5135628805 6.62e-03 + 2 -154.6239378323 7.75e-04 + 3 -154.5902606130 9.20e-04 + 4 -154.7049555105 5.47e-05 + 5 -154.7052923095 1.24e-05 + 6 -154.7053112238 1.80e-06 + 7 -154.7053120065 5.63e-07 + 8 -154.7053120807 1.50e-07 + 9 -154.7053120854 2.88e-08 + 10 -154.7053120851 2.64e-09 + 11 -154.7053120850 3.29e-10 Convergence criterion met --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 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 - 84 -153.5694451722 1.11e-05 - 85 -153.5693255280 1.20e-05 - 86 -153.5694957179 1.17e-05 - 87 -153.5712286736 7.98e-06 - 88 -153.5717780790 9.13e-06 - 89 -153.5699151117 1.04e-05 - 90 -153.5697857749 9.83e-06 - 91 -153.5697187803 9.18e-06 - 92 -153.5695540265 9.89e-06 - 93 -153.5699317231 9.54e-06 - 94 -153.5699202782 1.09e-05 - 95 -153.5700854139 1.06e-05 - 96 -153.5700163800 1.00e-05 - 97 -153.5700377198 1.03e-05 - 98 -153.5698962300 9.75e-06 - 99 -153.5697685255 9.72e-06 - 100 -153.5698035731 9.70e-06 -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 + SCF time: CPU 1058.70s wall 1059.00s + = 2.005309455 + SCF energy in the final basis set = -154.7053120850 + Total energy in the final basis set = -154.7053120850 + 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 0 8 0.001174 0.000221 + 2 0 8 0.000089 0.000022 + 3 5 3 0.000011 0.000005 + 4 7 1 0.000008 0.000005 + 5 7 1 0.000098 0.000095 + 6 7 1 0.000015 0.000012 + 7 7 1 0.000005 0.000001 + 8 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.7182 + Total energy for state 1: -154.73170498 au + : 0.0108 + S( 2) --> S( 1) amplitude = 0.9962 alpha + + Excited state 2: excitation energy (eV) = 0.9849 + Total energy for state 2: -154.66911915 au + : 1.9891 + S( 1) --> S( 1) amplitude = -0.6375 alpha + S( 2) --> S( 2) amplitude = 0.7662 alpha + + Excited state 3: excitation energy (eV) = 1.4812 + Total energy for state 3: -154.65087954 au + : 0.0299 + S( 1) --> S( 1) amplitude = 0.7686 alpha + S( 2) --> S( 2) amplitude = 0.6379 alpha + + Excited state 4: excitation energy (eV) = 3.2706 + Total energy for state 4: -154.58512125 au + : 0.0169 + S( 1) --> S( 2) amplitude = 0.9928 alpha + + Excited state 5: excitation energy (eV) = 3.3279 + Total energy for state 5: -154.58301534 au + : 1.0056 + S( 2) --> V( 1) amplitude = 0.9940 alpha + + Excited state 6: excitation energy (eV) = 3.6101 + Total energy for state 6: -154.57264167 au + : 1.0055 + S( 2) --> V( 2) amplitude = 0.9813 alpha + S( 2) --> V( 8) amplitude = 0.1743 alpha + + Excited state 7: excitation energy (eV) = 3.7158 + Total energy for state 7: -154.56875959 au + : 1.0056 + S( 2) --> V( 3) amplitude = 0.9893 alpha + + Excited state 8: excitation energy (eV) = 4.0620 + Total energy for state 8: -154.55603493 au + : 1.0097 + D( 13) --> S( 1) amplitude = 0.9964 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 3834.70s + System time 0.00s + Wall time 3835.79s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.197 -10.197 -10.196 -10.196 -0.888 -0.694 -0.622 -0.529 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.526 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.005 0.004 0.007 0.025 0.031 0.034 0.050 0.054 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag + 0.054 0.062 0.062 0.063 0.074 0.076 0.084 0.087 + 5 B3u 2 B2g 5 B2u 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u + 0.097 0.116 0.122 0.144 0.146 0.158 0.166 0.169 + 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u + 0.174 0.177 0.199 0.200 0.206 0.206 0.209 0.212 + 6 B1g 10 Ag 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g + 0.220 0.234 0.244 0.245 0.250 0.255 0.256 0.271 + 7 B1g 8 B1g 10 B3u 4 B3g 4 B2g 3 Au 12 Ag 5 B1u + 0.291 0.304 0.308 0.317 0.322 0.332 0.333 0.341 + 13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 12 B3u 11 B2u 12 B2u + 0.344 0.354 0.355 0.356 0.361 0.364 0.367 0.392 + 4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u + 0.404 0.405 0.430 0.431 0.438 0.441 0.455 0.468 + 11 B1g 14 B3u 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u + 0.481 0.484 0.490 0.502 0.523 0.533 0.546 0.549 + 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.560 0.560 0.567 0.594 0.594 0.601 0.624 0.635 + 14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u + 0.637 0.637 0.655 0.670 0.677 0.684 0.687 0.710 + 8 B2g 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 21 Ag + 0.711 0.734 0.736 0.737 0.741 0.745 0.747 0.782 + 18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au + 0.802 0.808 0.823 0.830 0.858 0.858 0.860 0.864 + 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 11 B1u 10 B3g 10 B2g + 0.869 0.880 0.885 0.919 0.940 0.941 0.955 0.981 + 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag + 0.989 0.998 1.003 1.020 1.021 1.022 1.024 1.036 + 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au + 1.048 1.067 1.070 1.099 1.111 1.121 1.124 1.140 + 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g + 1.147 1.156 1.159 1.196 1.197 1.224 1.226 1.241 + 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g + 1.254 1.260 1.296 1.309 1.346 1.360 1.373 1.374 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u + 1.375 1.424 1.448 1.457 1.460 1.477 1.488 1.502 + 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag + 1.527 1.535 1.548 1.573 1.591 1.623 1.636 1.639 + 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g + 1.646 1.654 1.671 1.674 1.696 1.702 1.712 1.726 + 30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u + 1.729 1.783 1.816 1.846 1.863 1.863 1.872 1.887 + 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u + 1.892 1.900 1.911 1.917 1.922 1.924 1.933 1.942 + 17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag + 1.946 1.951 1.954 1.958 2.000 2.003 2.007 2.034 + 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag + 2.044 2.047 2.077 2.087 2.088 2.117 2.119 2.126 + 19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u + 2.136 2.151 2.192 2.193 2.199 2.208 2.230 2.235 + 21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag + 2.237 2.240 2.242 2.257 2.260 2.263 2.266 2.285 + 21 B2g 20 B3g 37 B2u 23 B1u 37 B3u 21 B3g 18 Au 38 B3u + 2.333 2.342 2.362 2.363 2.370 2.387 2.397 2.432 + 22 B2g 38 B2u 41 Ag 34 B1g 39 B2u 19 Au 22 B3g 35 B1g + 2.450 2.472 2.476 2.512 2.526 2.534 2.550 2.572 + 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au + 2.583 2.597 2.603 2.630 2.633 2.641 2.648 2.655 + 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au + 2.713 2.721 2.780 2.820 2.839 2.856 2.878 2.887 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au + 2.895 2.916 2.928 2.946 2.958 2.995 3.005 3.028 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u + 3.048 3.075 3.155 3.183 3.231 3.251 3.282 3.293 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.310 3.340 3.357 3.365 3.384 3.389 3.391 3.426 + 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u + 3.474 3.525 3.531 3.560 3.561 3.624 3.624 3.655 + 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u 44 B1g 28 B1u + 3.657 3.706 3.709 3.742 3.742 3.753 3.789 3.799 + 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u + 3.817 3.857 3.885 3.970 3.973 3.974 4.008 4.064 + 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au + 4.083 4.085 4.089 4.121 4.136 4.200 4.231 4.238 + 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au + 4.298 4.331 4.364 4.368 4.375 4.403 4.417 4.524 + 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u + 4.617 4.628 4.716 4.743 4.747 4.748 4.920 4.961 + 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g + 4.976 5.087 5.121 5.274 5.332 5.343 5.423 5.455 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.506 5.533 5.585 5.648 5.656 5.679 5.785 5.800 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g + 5.813 5.832 5.846 5.853 5.906 5.970 5.975 5.978 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag + 5.994 6.005 6.029 6.097 6.115 6.117 6.153 6.176 + 33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g + 6.196 6.219 6.227 6.230 6.236 6.277 6.319 6.322 + 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u + 6.348 6.350 6.381 6.386 6.394 6.427 6.468 6.477 + 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g + 6.483 6.513 6.532 6.545 6.575 6.611 6.633 6.657 + 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u + 6.677 6.710 6.717 6.736 6.758 6.781 6.800 6.842 + 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u + 6.864 6.890 6.909 6.940 6.979 7.041 7.084 7.101 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.102 7.161 7.194 7.209 7.223 7.261 7.326 7.359 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.411 7.457 7.471 7.493 7.498 7.555 7.572 7.610 + 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u + 7.665 7.709 7.740 7.757 7.833 7.888 7.933 7.935 + 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u + 7.950 8.078 8.112 8.120 8.183 8.195 8.224 8.297 + 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g + 8.315 8.380 8.388 8.393 8.409 8.489 8.516 8.595 + 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag + 8.649 8.660 8.720 8.741 8.769 8.877 8.886 8.910 + 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g + 8.916 9.088 9.101 9.112 9.118 9.162 9.194 9.207 + 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g + 9.266 9.288 9.299 9.356 9.402 9.444 9.485 9.535 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.557 9.674 9.733 9.768 9.788 9.823 9.845 9.982 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.165 10.227 10.238 10.282 10.298 10.400 10.422 10.588 + 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 10.740 10.803 10.976 11.085 11.244 11.283 11.333 12.188 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.330 12.828 12.957 13.711 25.043 25.203 25.310 25.532 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-10.190 -10.189 -10.189 -10.189 -0.866 -0.668 -0.600 -0.521 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.512 -0.401 -0.393 -0.328 -0.322 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.115 -0.048 -0.005 0.005 0.007 0.025 0.037 0.050 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.054 0.057 0.063 0.065 0.069 0.073 0.076 0.078 + 7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 1 Au 8 Ag 4 B1g + 0.084 0.087 0.120 0.121 0.124 0.146 0.149 0.160 + 6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u + 0.169 0.170 0.177 0.180 0.201 0.205 0.206 0.210 + 8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 9 B2u + 0.213 0.222 0.222 0.236 0.247 0.249 0.251 0.257 + 3 B2g 3 B3g 7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 12 Ag + 0.269 0.275 0.291 0.306 0.308 0.322 0.326 0.335 + 3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u + 0.340 0.342 0.346 0.357 0.357 0.359 0.361 0.369 + 11 B2u 12 B2u 4 Au 5 B3g 13 B3u 5 B2g 5 Au 10 B1g + 0.372 0.400 0.406 0.408 0.432 0.432 0.439 0.441 + 13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g + 0.456 0.470 0.483 0.487 0.500 0.516 0.525 0.544 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.560 0.561 0.567 0.568 0.572 0.596 0.598 0.608 + 6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u + 0.626 0.636 0.637 0.642 0.659 0.676 0.683 0.691 + 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u + 0.693 0.710 0.716 0.737 0.737 0.741 0.744 0.748 + 18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g + 0.752 0.785 0.804 0.811 0.833 0.840 0.859 0.865 + 7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g + 0.868 0.868 0.871 0.885 0.895 0.921 0.943 0.943 + 11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g + 0.957 0.984 0.996 1.001 1.006 1.023 1.024 1.040 + 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g + 1.044 1.045 1.053 1.071 1.083 1.102 1.116 1.124 + 10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g + 1.134 1.149 1.155 1.165 1.175 1.201 1.205 1.230 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag + 1.231 1.253 1.266 1.267 1.302 1.313 1.353 1.365 + 23 B1g 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.377 1.381 1.382 1.438 1.453 1.472 1.472 1.479 + 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u + 1.490 1.505 1.530 1.543 1.552 1.578 1.592 1.631 + 28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u + 1.640 1.646 1.649 1.657 1.680 1.682 1.699 1.712 + 27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g + 1.717 1.732 1.735 1.791 1.826 1.845 1.869 1.871 + 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g + 1.873 1.893 1.904 1.905 1.913 1.927 1.928 1.929 + 32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g + 1.941 1.949 1.952 1.955 1.962 1.966 2.003 2.013 + 19 B1u 33 B2u 36 Ag 31 B1g 16 Au 37 Ag 32 B1g 18 B3g + 2.025 2.035 2.060 2.065 2.085 2.092 2.103 2.124 + 20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u + 2.139 2.141 2.150 2.159 2.198 2.207 2.214 2.219 + 34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g + 2.237 2.247 2.248 2.253 2.261 2.268 2.269 2.281 + 33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g + 2.291 2.294 2.343 2.348 2.372 2.376 2.383 2.402 + 38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au + 2.412 2.451 2.458 2.484 2.490 2.525 2.539 2.547 + 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u + 2.556 2.594 2.595 2.609 2.610 2.636 2.645 2.653 + 36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u + 2.653 2.671 2.723 2.732 2.785 2.825 2.853 2.863 + 41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u + 2.883 2.900 2.901 2.922 2.934 2.961 2.964 3.005 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.014 3.039 3.054 3.088 3.167 3.189 3.250 3.258 + 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag + 3.297 3.312 3.320 3.345 3.363 3.389 3.390 3.402 + 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au + 3.406 3.436 3.485 3.547 3.551 3.573 3.584 3.628 + 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u + 3.634 3.665 3.667 3.712 3.714 3.746 3.748 3.764 + 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u + 3.804 3.811 3.846 3.864 3.892 3.986 3.986 3.990 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g + 4.025 4.086 4.093 4.097 4.100 4.125 4.140 4.215 + 29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u + 4.239 4.252 4.313 4.338 4.380 4.382 4.386 4.405 + 53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u + 4.420 4.529 4.621 4.634 4.729 4.757 4.763 4.765 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 4.924 4.971 4.982 5.095 5.124 5.280 5.356 5.360 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.451 5.471 5.522 5.547 5.613 5.669 5.682 5.710 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.798 5.825 5.831 5.856 5.869 5.882 5.915 5.987 + 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag + 5.991 6.003 6.015 6.047 6.076 6.128 6.134 6.139 + 58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag + 6.177 6.201 6.217 6.242 6.251 6.253 6.266 6.293 + 58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g + 6.339 6.342 6.365 6.366 6.400 6.404 6.410 6.441 + 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.487 6.492 6.510 6.517 6.542 6.556 6.593 6.633 + 57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u + 6.644 6.675 6.687 6.716 6.733 6.744 6.778 6.802 + 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u + 6.811 6.855 6.886 6.916 6.927 6.961 6.997 7.065 + 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g + 7.107 7.109 7.130 7.191 7.217 7.236 7.249 7.265 + 67 Ag 61 B1g 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u + 7.347 7.389 7.415 7.467 7.480 7.501 7.516 7.577 + 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g + 7.581 7.613 7.690 7.737 7.744 7.762 7.835 7.903 + 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 7.935 7.940 7.972 8.093 8.113 8.129 8.187 8.199 + 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u + 8.223 8.302 8.319 8.382 8.397 8.411 8.413 8.511 + 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au + 8.520 8.599 8.653 8.661 8.729 8.762 8.770 8.877 + 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u + 8.886 8.910 8.918 9.088 9.104 9.115 9.119 9.170 + 71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au + 9.194 9.213 9.270 9.291 9.301 9.370 9.405 9.447 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.491 9.539 9.557 9.679 9.737 9.780 9.787 9.826 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 9.849 9.980 10.178 10.228 10.250 10.282 10.298 10.402 + 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag + 10.420 10.587 10.742 10.803 10.979 11.099 11.247 11.284 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.335 12.188 12.329 12.827 12.957 13.712 25.054 25.214 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.320 25.544 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.582042 0.503495 + 2 C -0.582042 0.503495 + 3 C -0.582042 0.503495 + 4 C -0.582042 0.503495 + 5 H 0.582042 -0.003495 + 6 H 0.582042 -0.003495 + 7 H 0.582042 -0.003495 + 8 H 0.582042 -0.003495 + -------------------------------------------------------- + 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 -21.1522 XY 0.0000 YY -22.9507 + XZ -0.0000 YZ -0.0000 ZZ -27.2972 + 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 -137.2640 XXXY 0.0000 XXYY -34.2953 + XYYY 0.0000 YYYY -119.1857 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -33.1295 XYZZ 0.0000 YYZZ -30.4187 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.4923 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar109:35:042021MonMar109:35:042021\0\\#,ProcedureUnspecified,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\\\@ + + Total job time: 4898.04s(wall), 4896.16s(cpu) + Mon Mar 1 09:35:04 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/b3lyp/q_chem b/SF-TDDFT/b3lyp/q_chem index 07d1817..1a3805a 100755 --- a/SF-TDDFT/b3lyp/q_chem +++ b/SF-TDDFT/b3lyp/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-B3LYP #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp b/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp index 72e267e..047346c 100644 --- a/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp +++ b/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp @@ -4,14 +4,14 @@ $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 +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 @@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 10 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE diff --git a/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.log b/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.log new file mode 100644 index 0000000..0c749f4 --- /dev/null +++ b/SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.log @@ -0,0 +1,607 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_td_bhhlyp_avqz.inp +qchem AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_bhhlyp_avqz.inp_23111.0 /mnt/beegfs/tmpdir/qchem23111/ + 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 Mon Mar 1 09:36:09 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem23111// + 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-BHHLYP +$end + +$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 = BHHLYP +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 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) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + 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: 0.5000 Hartree-Fock + 0.5000 B88 + Correlation: 1.0000 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 -155.6537183434 6.79e-03 + 2 -154.5570802892 5.50e-04 + 3 -154.5759871055 4.21e-04 + 4 -154.5989376885 5.06e-05 + 5 -154.5993093891 6.79e-06 + 6 -154.5993185352 2.28e-06 + 7 -154.5993204242 5.98e-07 + 8 -154.5993205633 1.23e-07 + 9 -154.5993205671 2.29e-08 + 10 -154.5993205688 3.71e-09 + 11 -154.5993205670 5.19e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1058.12s wall 1059.00s + = 2.008734621 + SCF energy in the final basis set = -154.5993205670 + Total energy in the final basis set = -154.5993205670 + + 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 0 8 0.002467 0.000568 + 2 0 8 0.000523 0.000116 + 3 0 8 0.001168 0.001043 + 4 2 6 0.000145 0.000111 + 5 4 4 0.000048 0.000022 + 6 5 3 0.000193 0.000178 + 7 6 2 0.000057 0.000052 + 8 7 1 0.000010 0.000007 + 9 7 1 0.000004 0.000001 + 10 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.0026 + Total energy for state 1: -154.63616622 au + : 0.0286 + S( 2) --> S( 1) amplitude = 0.9750 alpha + + Excited state 2: excitation energy (eV) = 0.5374 + Total energy for state 2: -154.57957199 au + : 2.0173 + S( 1) --> S( 1) amplitude = 0.6737 alpha + S( 2) --> S( 2) amplitude = 0.7031 alpha + S( 2) --> V( 11) amplitude = -0.1776 alpha + + Excited state 3: excitation energy (eV) = 1.7296 + Total energy for state 3: -154.53575721 au + : 0.0257 + S( 1) --> S( 1) amplitude = 0.7247 alpha + S( 2) --> S( 2) amplitude = -0.6703 alpha + + Excited state 4: excitation energy (eV) = 3.4123 + Total energy for state 4: -154.47391965 au + : 0.0412 + S( 1) --> S( 2) amplitude = 0.9471 alpha + S( 1) --> V( 11) amplitude = -0.2198 alpha + S( 2) --> S( 1) amplitude = -0.1742 alpha + + Excited state 5: excitation energy (eV) = 3.5859 + Total energy for state 5: -154.46754075 au + : 1.0102 + S( 2) --> V( 1) amplitude = 0.9625 alpha + S( 2) --> V( 12) amplitude = 0.2412 alpha + + Excited state 6: excitation energy (eV) = 3.8932 + Total energy for state 6: -154.45624915 au + : 1.0107 + S( 2) --> V( 2) amplitude = 0.9014 alpha + S( 2) --> V( 8) amplitude = -0.3619 alpha + S( 2) --> V( 18) amplitude = -0.1767 alpha + + Excited state 7: excitation energy (eV) = 4.0087 + Total energy for state 7: -154.45200294 au + : 1.0108 + S( 2) --> V( 3) amplitude = 0.9407 alpha + S( 2) --> V( 9) amplitude = -0.3100 alpha + + Excited state 8: excitation energy (eV) = 4.3701 + Total energy for state 8: -154.43872398 au + : 1.0204 + D( 13) --> S( 1) amplitude = -0.9717 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 5503.48s + System time 0.00s + Wall time 5505.93s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.606 -10.606 -10.605 -10.605 -1.007 -0.795 -0.715 -0.605 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.009 0.017 0.018 0.034 0.051 0.064 0.067 0.071 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u + 0.072 0.075 0.075 0.076 0.091 0.092 0.098 0.099 + 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u + 0.114 0.130 0.152 0.161 0.174 0.175 0.190 0.190 + 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 3 B1u 8 B2u + 0.199 0.200 0.226 0.227 0.227 0.229 0.235 0.236 + 10 Ag 6 B1g 9 B3u 4 B1u 11 Ag 3 B2g 9 B2u 3 B3g + 0.237 0.266 0.268 0.270 0.279 0.279 0.282 0.301 + 7 B1g 4 B3g 8 B1g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u + 0.321 0.324 0.326 0.340 0.355 0.357 0.360 0.362 + 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 9 B1g 11 B2u 4 Au + 0.371 0.377 0.378 0.379 0.380 0.394 0.409 0.425 + 12 B2u 5 B3g 13 B3u 5 B2g 5 Au 13 B2u 10 B1g 6 B1u + 0.428 0.434 0.455 0.458 0.462 0.465 0.486 0.499 + 11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.513 0.518 0.522 0.538 0.565 0.574 0.587 0.590 + 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.600 0.604 0.606 0.627 0.638 0.654 0.662 0.671 + 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u + 0.672 0.673 0.689 0.708 0.718 0.722 0.728 0.743 + 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag + 0.747 0.768 0.772 0.774 0.779 0.782 0.787 0.818 + 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au 17 B1g 8 Au + 0.844 0.855 0.864 0.872 0.891 0.901 0.901 0.903 + 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 10 B2g + 0.904 0.930 0.951 0.956 0.975 0.981 0.995 1.026 + 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag + 1.029 1.043 1.058 1.063 1.072 1.078 1.080 1.083 + 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 10 Au 11 B3g + 1.093 1.122 1.128 1.155 1.164 1.169 1.169 1.190 + 24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g + 1.195 1.208 1.220 1.249 1.249 1.267 1.277 1.294 + 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g + 1.308 1.314 1.342 1.365 1.403 1.413 1.427 1.429 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g + 1.430 1.487 1.506 1.519 1.525 1.528 1.539 1.553 + 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag + 1.584 1.590 1.633 1.637 1.646 1.688 1.688 1.699 + 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 30 B3u + 1.703 1.709 1.738 1.751 1.756 1.764 1.772 1.781 + 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g + 1.796 1.861 1.879 1.895 1.919 1.920 1.925 1.952 + 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 32 B3u 18 B1u + 1.953 1.959 1.980 1.981 1.982 1.982 1.999 2.007 + 17 B2g 17 B3g 35 Ag 33 B3u 15 Au 30 B1g 19 B1u 31 B1g + 2.012 2.012 2.020 2.030 2.055 2.067 2.088 2.109 + 36 Ag 16 Au 33 B2u 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag + 2.115 2.127 2.129 2.161 2.162 2.188 2.195 2.204 + 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 34 B2u 19 B2g + 2.215 2.216 2.251 2.269 2.276 2.279 2.297 2.307 + 21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g 33 B1g 37 B2u + 2.310 2.316 2.320 2.322 2.325 2.344 2.349 2.367 + 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 18 Au 38 B3u + 2.402 2.425 2.426 2.451 2.455 2.460 2.473 2.514 + 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g + 2.530 2.550 2.552 2.588 2.609 2.609 2.614 2.655 + 39 B3u 40 B2u 24 B1u 20 Au 40 B3u 23 B2g 36 B1g 21 Au + 2.665 2.684 2.690 2.706 2.712 2.733 2.735 2.736 + 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u 22 Au 41 B2u + 2.796 2.803 2.862 2.918 2.920 2.941 2.959 2.972 + 38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u 46 Ag 23 Au + 2.976 3.001 3.012 3.035 3.047 3.077 3.091 3.118 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u + 3.126 3.159 3.249 3.264 3.327 3.348 3.373 3.384 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.405 3.444 3.458 3.470 3.473 3.486 3.487 3.523 + 45 B2u 46 B3u 49 Ag 26 B2g 24 Au 26 B3g 46 B2u 47 B3u + 3.560 3.627 3.636 3.649 3.662 3.714 3.727 3.745 + 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u + 3.751 3.808 3.812 3.844 3.845 3.849 3.886 3.894 + 29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u + 3.931 3.970 3.985 4.064 4.070 4.072 4.104 4.167 + 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g 29 B2g 27 Au + 4.176 4.190 4.198 4.236 4.238 4.308 4.328 4.340 + 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 28 Au 53 Ag + 4.403 4.452 4.466 4.472 4.493 4.508 4.522 4.645 + 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u + 4.724 4.740 4.817 4.860 4.862 4.867 5.020 5.081 + 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g + 5.083 5.192 5.224 5.383 5.462 5.470 5.554 5.585 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.635 5.663 5.722 5.777 5.790 5.811 5.922 5.930 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g + 5.945 5.960 5.976 5.995 6.041 6.098 6.114 6.128 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g + 6.135 6.160 6.188 6.241 6.250 6.259 6.280 6.318 + 36 B1u 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g + 6.326 6.358 6.366 6.372 6.402 6.409 6.445 6.460 + 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u + 6.480 6.490 6.520 6.525 6.531 6.567 6.601 6.609 + 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 36 B3g 57 B1g + 6.626 6.627 6.670 6.673 6.724 6.750 6.755 6.794 + 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u + 6.814 6.830 6.852 6.875 6.888 6.927 6.932 6.975 + 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u + 6.999 7.039 7.041 7.079 7.123 7.187 7.228 7.243 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.260 7.313 7.336 7.357 7.376 7.412 7.461 7.511 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.560 7.593 7.631 7.639 7.641 7.704 7.720 7.762 + 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u + 7.815 7.857 7.888 7.898 7.982 8.022 8.062 8.082 + 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u + 8.095 8.212 8.252 8.254 8.323 8.334 8.357 8.423 + 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u 71 Ag 42 B3g + 8.442 8.520 8.525 8.530 8.554 8.632 8.669 8.752 + 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au 67 B1g 72 Ag + 8.787 8.795 8.862 8.890 8.907 9.010 9.016 9.043 + 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g + 9.063 9.220 9.256 9.257 9.272 9.296 9.326 9.345 + 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au 70 B1g 44 B3g + 9.408 9.432 9.441 9.503 9.544 9.586 9.649 9.685 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.715 9.832 9.875 9.917 9.936 9.987 10.000 10.126 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.317 10.387 10.388 10.453 10.466 10.550 10.567 10.738 + 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 10.901 10.986 11.132 11.236 11.412 11.437 11.493 12.344 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.520 13.020 13.151 13.901 25.443 25.605 25.711 25.935 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-10.598 -10.598 -10.597 -10.597 -0.977 -0.760 -0.686 -0.594 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.588 -0.467 -0.454 -0.378 -0.359 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + -0.062 0.002 0.008 0.017 0.017 0.033 0.052 0.063 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.071 0.072 0.075 0.078 0.084 0.090 0.093 0.093 + 7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g + 0.097 0.099 0.129 0.159 0.161 0.168 0.175 0.177 + 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag + 0.191 0.192 0.198 0.204 0.225 0.227 0.229 0.236 + 3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 9 B2u + 0.236 0.237 0.247 0.266 0.268 0.269 0.280 0.287 + 7 B1g 3 B2g 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u + 0.304 0.306 0.320 0.324 0.325 0.338 0.355 0.359 + 5 B1u 3 Au 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u + 0.361 0.368 0.377 0.377 0.377 0.378 0.380 0.399 + 4 Au 9 B1g 5 B3g 12 B2u 5 Au 13 B3u 5 B2g 13 B2u + 0.413 0.429 0.432 0.433 0.453 0.457 0.462 0.464 + 10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag + 0.485 0.501 0.515 0.519 0.531 0.553 0.566 0.583 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.604 0.605 0.606 0.610 0.612 0.628 0.641 0.660 + 6 Au 7 B3g 8 B1u 7 B2g 14 B1g 18 Ag 15 B1g 16 B2u + 0.663 0.671 0.672 0.676 0.690 0.713 0.721 0.727 + 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u + 0.736 0.742 0.750 0.769 0.772 0.775 0.778 0.783 + 9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au + 0.792 0.818 0.845 0.856 0.872 0.881 0.890 0.899 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u + 0.902 0.904 0.912 0.931 0.950 0.962 0.977 0.981 + 10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u + 0.995 1.029 1.032 1.044 1.060 1.065 1.072 1.085 + 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au + 1.095 1.097 1.103 1.130 1.134 1.157 1.166 1.169 + 11 B2g 24 B3u 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g + 1.177 1.195 1.200 1.214 1.232 1.251 1.253 1.267 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g + 1.281 1.302 1.317 1.319 1.345 1.368 1.407 1.414 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.428 1.434 1.435 1.495 1.508 1.526 1.528 1.539 + 27 B2u 14 B3g 14 B2g 25 B1g 29 Ag 13 Au 28 B3u 28 B2u + 1.540 1.555 1.585 1.595 1.635 1.639 1.645 1.687 + 15 B1u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g + 1.695 1.700 1.710 1.710 1.745 1.755 1.757 1.770 + 30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g + 1.773 1.782 1.802 1.865 1.889 1.894 1.923 1.925 + 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag + 1.926 1.954 1.955 1.966 1.981 1.982 1.985 1.989 + 32 B3u 18 B1u 17 B2g 17 B3g 35 Ag 33 B3u 30 B1g 15 Au + 2.006 2.008 2.019 2.019 2.021 2.033 2.057 2.076 + 19 B1u 31 B1g 16 Au 36 Ag 33 B2u 37 Ag 32 B1g 18 B3g + 2.101 2.109 2.125 2.131 2.144 2.166 2.172 2.192 + 20 B1u 38 Ag 18 B2g 17 Au 19 B3g 39 Ag 34 B3u 35 B3u + 2.202 2.221 2.224 2.228 2.253 2.271 2.287 2.296 + 34 B2u 35 B2u 19 B2g 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g + 2.300 2.312 2.317 2.326 2.328 2.333 2.336 2.357 + 33 B1g 37 B2u 40 Ag 37 B3u 21 B2g 23 B1u 20 B3g 21 B3g + 2.370 2.372 2.407 2.429 2.431 2.462 2.464 2.471 + 18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au + 2.482 2.527 2.535 2.559 2.560 2.596 2.616 2.617 + 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 40 B3u 23 B2g + 2.618 2.671 2.672 2.687 2.701 2.709 2.720 2.739 + 36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u + 2.742 2.745 2.801 2.810 2.865 2.923 2.927 2.945 + 25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u + 2.962 2.978 2.980 3.004 3.016 3.046 3.050 3.082 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.096 3.125 3.130 3.167 3.258 3.267 3.340 3.353 + 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag + 3.383 3.396 3.410 3.447 3.461 3.479 3.488 3.490 + 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 24 Au 26 B2g 46 B2u + 3.499 3.529 3.567 3.643 3.649 3.657 3.677 3.720 + 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g + 3.730 3.751 3.757 3.810 3.816 3.847 3.850 3.852 + 48 B2u 28 B1u 29 B1u 50 Ag 48 B3u 49 B2u 49 B3u 51 Ag + 3.895 3.901 3.953 3.975 3.990 4.071 4.079 4.086 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g + 4.115 4.182 4.184 4.197 4.204 4.239 4.241 4.317 + 29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u + 4.337 4.344 4.413 4.458 4.480 4.481 4.496 4.509 + 28 Au 53 Ag 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u + 4.523 4.648 4.726 4.743 4.825 4.868 4.874 4.880 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 5.021 5.086 5.087 5.197 5.225 5.387 5.478 5.481 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.572 5.595 5.646 5.672 5.742 5.792 5.808 5.832 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.931 5.946 5.958 5.976 5.992 6.015 6.047 6.112 + 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u + 6.121 6.141 6.157 6.189 6.222 6.259 6.266 6.275 + 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag + 6.296 6.337 6.339 6.374 6.384 6.387 6.420 6.426 + 58 B2u 34 B3g 55 B1g 37 B1u 59 B3u 62 Ag 35 B2g 33 Au + 6.458 6.473 6.489 6.503 6.531 6.538 6.543 6.577 + 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.611 6.622 6.629 6.647 6.677 6.682 6.736 6.762 + 36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 37 B3g + 6.764 6.807 6.820 6.834 6.863 6.880 6.902 6.940 + 61 B2u 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u + 6.940 6.986 7.014 7.054 7.056 7.094 7.135 7.203 + 63 B2u 64 B3u 59 B1g 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g + 7.244 7.262 7.263 7.334 7.351 7.376 7.394 7.414 + 61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u + 7.475 7.531 7.562 7.600 7.637 7.643 7.655 7.718 + 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g + 7.726 7.762 7.832 7.876 7.891 7.901 7.982 8.032 + 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 8.066 8.081 8.110 8.222 8.252 8.259 8.324 8.335 + 64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u + 8.356 8.425 8.443 8.524 8.526 8.541 8.557 8.647 + 71 Ag 42 B3g 42 B2g 41 Au 69 B2u 43 B2g 66 B1g 42 Au + 8.670 8.754 8.789 8.795 8.867 8.903 8.907 9.009 + 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u + 9.015 9.043 9.064 9.219 9.257 9.259 9.272 9.300 + 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au + 9.325 9.349 9.409 9.434 9.442 9.512 9.545 9.587 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.652 9.687 9.714 9.834 9.877 9.925 9.934 9.988 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 10.002 10.124 10.325 10.388 10.396 10.453 10.465 10.551 + 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag + 10.565 10.737 10.901 10.985 11.133 11.245 11.413 11.437 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.493 12.344 12.519 13.019 13.149 13.900 25.451 25.612 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.718 25.943 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.600617 0.517271 + 2 C -0.600617 0.517271 + 3 C -0.600617 0.517271 + 4 C -0.600617 0.517271 + 5 H 0.600617 -0.017271 + 6 H 0.600617 -0.017271 + 7 H 0.600617 -0.017271 + 8 H 0.600617 -0.017271 + -------------------------------------------------------- + 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 -20.8324 XY -0.0000 YY -22.7075 + XZ -0.0000 YZ 0.0000 ZZ -27.4217 + 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 -134.9049 XXXY -0.0000 XXYY -32.9239 + XYYY -0.0000 YYYY -117.1573 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -32.8676 XYZZ 0.0000 YYZZ -30.1777 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.5058 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar111:25:362021MonMar111:25:362021\0\\#,ProcedureUnspecified,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\\\@ + + Total job time: 6567.42s(wall), 6564.37s(cpu) + Mon Mar 1 11:25:36 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/bhhlyp/q_chem b/SF-TDDFT/bhhlyp/q_chem index 8a8b501..1d78067 100755 --- a/SF-TDDFT/bhhlyp/q_chem +++ b/SF-TDDFT/bhhlyp/q_chem @@ -1,11 +1,11 @@ #!/bin/bash -#SBATCH --job-name=cbutadiene +#SBATCH --job-name=SF-BHHLYP #SBATCH --nodes=1 #SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com -qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log +qchem AVQZ/CBD_sf_td_bhhlyp_avqz.inp AVQZ/CBD_sf_td_bhhlyp_avqz.log 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 74dd8d3..f100ba1 100644 --- a/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp +++ b/SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp @@ -4,29 +4,14 @@ $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 - -$rem -JOBTYPE = sp -METHOD = BLYP -BASIS = aug-cc-pVQZ -SCF_CONVERGENCE = 9 -THRESH = 12 -UNRESTRICTED = TRUE -$end - -@@@@ - -$molecule -read +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 @@ -42,6 +27,5 @@ 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 ee96370..e6b5599 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 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/ +Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp +qchem AVQZ/CBD_sf_td_blyp_avqz.inp_17173.0 /mnt/beegfs/tmpdir/qchem17173/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_17173.0 /mnt/beegfs/tmpdir/qchem17173/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_blyp_avqz.inp_35793.0 /mnt/beegfs/tmpdir/qchem35793/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Wed Feb 3 08:19:42 2021 + Q-Chem begins on Sun Feb 28 15:39:50 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem35793// + Scratch files written to /mnt/beegfs/tmpdir/qchem17173// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -97,14 +97,14 @@ $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 +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 @@ -113,26 +113,32 @@ 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) 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 + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees + Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -143,24 +149,29 @@ $end 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 + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) - H ( 8) 5.828965 + H ( 8) 3.084555 - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees + Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -180,536 +191,22 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -153.1263261335 8.91e-04 - 2 -153.5452156012 5.32e-04 - 3 -152.6417330622 1.65e-03 - 4 -153.5830367118 3.22e-04 - 5 -153.6071388724 8.57e-05 - 6 -153.6085508821 2.05e-05 - 7 -153.6087831473 1.18e-05 - 8 -153.6089051396 7.73e-06 - 9 -153.6091467025 7.15e-06 - 10 -153.6093710352 4.32e-06 - 11 -153.6093748332 1.04e-06 - 12 -153.6093755735 5.06e-07 - 13 -153.6093745503 8.19e-08 - 14 -153.6093633733 5.38e-08 - 15 -153.6093646240 4.90e-08 - 16 -153.6093759635 5.83e-09 - 17 -153.6093744945 1.05e-08 - 18 -153.6093763595 1.94e-09 - 19 -153.6093766246 1.09e-10 Convergence criterion met + 1 -155.2762418417 6.51e-03 + 2 -154.4993794257 9.92e-04 + 3 -154.3047267531 1.53e-03 + 4 -154.6349636706 1.01e-04 + 5 -154.6361948903 2.32e-05 + 6 -154.6362566044 3.79e-06 + 7 -154.6362587972 7.01e-07 + 8 -154.6362588733 2.35e-07 + 9 -154.6362588809 4.41e-08 + 10 -154.6362588812 8.57e-09 + 11 -154.6362588803 6.49e-10 Convergence criterion met --------------------------------------- - 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 - - -------------------------------------------------------------- - 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 -32.8251 - 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 -696.2983 XXXY 0.0000 XXYY -206.9608 - XYYY 0.0000 YYYY -553.8403 XXXZ -0.0000 - XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 - XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5748 - XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409 - ----------------------------------------------------------------- -Archival summary: -1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedFeb308:26:072021WedFeb308:26:072021\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: 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 + SCF time: CPU 321.04s wall 322.00s + = 2.003947149 + SCF energy in the final basis set = -154.6362588803 + Total energy in the final basis set = -154.6362588803 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 @@ -724,111 +221,111 @@ $end (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 + Excited state 1: excitation energy (eV) = -0.5654 + Total energy for state 1: -154.65703656 au + : 0.0071 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 + Excited state 2: excitation energy (eV) = 1.2600 + Total energy for state 2: -154.58995386 au + : 1.0039 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 + Excited state 3: excitation energy (eV) = 1.3615 + Total energy for state 3: -154.58622416 au + : 1.0039 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 + Excited state 4: excitation energy (eV) = 2.9631 + Total energy for state 4: -154.52736609 au + : 1.0039 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 5: excitation energy (eV) = 3.1869 + Total energy for state 5: -154.51914146 au + : 0.0114 + S( 1) --> S( 2) amplitude = 1.0000 alpha - 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 + Excited state 6: excitation energy (eV) = 3.2280 + Total energy for state 6: -154.51763105 au + : 1.0039 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 + Excited state 7: excitation energy (eV) = 3.3191 + Total energy for state 7: -154.51428241 au + : 1.0039 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 8: excitation energy (eV) = 3.8008 + Total energy for state 8: -154.49658172 au + : 1.0039 + S( 2) --> V( 4) amplitude = 1.0000 alpha - 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 9: excitation energy (eV) = 3.8426 + Total energy for state 9: -154.49504412 au + : 1.0070 + D( 13) --> S( 1) amplitude = 1.0000 - 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 10: excitation energy (eV) = 4.1082 + Total energy for state 10: -154.48528617 au + : 1.0035 + S( 2) --> V( 5) amplitude = 1.0000 alpha - 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 11: excitation energy (eV) = 4.4570 + Total energy for state 11: -154.47246607 au + : 1.0039 + S( 2) --> V( 6) amplitude = 1.0000 alpha - 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 + Excited state 12: excitation energy (eV) = 4.5273 + Total energy for state 12: -154.46988386 au + : 1.0039 + S( 2) --> V( 7) amplitude = 1.0000 alpha + + Excited state 13: excitation energy (eV) = 4.5876 + Total energy for state 13: -154.46766629 au + : 1.0039 + S( 2) --> V( 8) amplitude = 1.0000 alpha + + Excited state 14: excitation energy (eV) = 4.7367 + Total energy for state 14: -154.46218820 au + : 1.0039 + S( 2) --> V( 9) amplitude = 1.0000 alpha + + Excited state 15: excitation energy (eV) = 4.8284 + Total energy for state 15: -154.45881718 au + : 1.0039 + S( 2) --> V( 10) amplitude = 1.0000 alpha + + Excited state 16: excitation energy (eV) = 4.8840 + Total energy for state 16: -154.45677700 au + : 1.0024 + S( 2) --> V( 11) amplitude = 1.0000 alpha + + Excited state 17: excitation energy (eV) = 4.8900 + Total energy for state 17: -154.45655369 au + : 1.0039 + S( 1) --> V( 1) amplitude = 1.0000 alpha + + Excited state 18: excitation energy (eV) = 4.9926 + Total energy for state 18: -154.45278346 au + : 1.0039 + S( 2) --> V( 12) amplitude = 1.0000 alpha + + Excited state 19: excitation energy (eV) = 5.1547 + Total energy for state 19: -154.44682607 au + : 1.0039 + S( 2) --> V( 13) amplitude = 1.0000 alpha + + Excited state 20: excitation energy (eV) = 5.1549 + Total energy for state 20: -154.44681865 au + : 1.0039 + S( 1) --> V( 2) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) - CPU time 1.88s + CPU time 1.93s System time 0.00s - Wall time 2.14s + Wall time 3.65s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries @@ -836,313 +333,311 @@ $end 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 + -9.928 -9.928 -9.927 -9.927 -0.799 -0.617 -0.551 -0.470 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- 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 + -0.013 -0.004 -0.000 0.013 0.018 0.026 0.041 0.044 + 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u + 0.045 0.055 0.055 0.056 0.066 0.067 0.076 0.080 + 7 Ag 2 B2g 5 B2u 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u + 0.090 0.100 0.117 0.132 0.136 0.149 0.154 0.158 + 2 Au 7 B3u 5 B1g 9 Ag 8 B3u 7 B2u 8 B2u 3 B1u + 0.160 0.166 0.184 0.189 0.194 0.194 0.196 0.199 + 6 B1g 10 Ag 9 B3u 4 B1u 9 B2u 3 B2g 11 Ag 3 B3g + 0.210 0.216 0.226 0.235 0.240 0.241 0.244 0.256 + 7 B1g 8 B1g 10 B3u 4 B3g 3 Au 4 B2g 12 Ag 5 B1u + 0.277 0.292 0.297 0.300 0.313 0.316 0.321 0.330 + 13 Ag 10 B2u 9 B1g 11 B3u 14 Ag 11 B2u 12 B3u 12 B2u + 0.335 0.340 0.343 0.343 0.344 0.352 0.354 0.376 + 4 Au 10 B1g 5 B2g 5 B3g 13 B3u 5 Au 13 B2u 6 B1u + 0.389 0.392 0.413 0.414 0.430 0.434 0.441 0.454 + 14 B3u 11 B1g 14 B2u 15 Ag 12 B1g 13 B1g 16 Ag 15 B3u + 0.467 0.468 0.475 0.483 0.502 0.513 0.523 0.529 + 17 Ag 15 B2u 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.535 0.540 0.546 0.571 0.573 0.578 0.604 0.616 + 14 B1g 7 B3g 7 B2g 15 B1g 16 B2u 18 Ag 19 Ag 17 B3u + 0.618 0.618 0.638 0.650 0.656 0.661 0.669 0.692 + 8 B2g 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u + 0.693 0.714 0.716 0.717 0.717 0.727 0.728 0.763 + 21 Ag 17 B1g 19 B3u 10 B1u 19 B2u 22 Ag 7 Au 8 Au + 0.779 0.783 0.802 0.808 0.835 0.839 0.840 0.844 + 20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 10 B3g 21 B3u 10 B2g + 0.847 0.853 0.854 0.901 0.918 0.924 0.934 0.957 + 18 B1g 21 B2u 23 Ag 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag + 0.967 0.974 0.975 0.991 0.992 0.995 0.997 1.014 + 9 Au 25 Ag 21 B1g 11 B3g 11 B2g 23 B3u 23 B2u 10 Au + 1.024 1.035 1.042 1.069 1.084 1.095 1.100 1.114 + 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g + 1.122 1.126 1.129 1.168 1.170 1.195 1.204 1.213 + 25 B3u 14 B1u 25 B2u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g + 1.224 1.231 1.272 1.278 1.315 1.332 1.343 1.345 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u + 1.346 1.389 1.416 1.420 1.428 1.449 1.460 1.475 + 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag + 1.497 1.500 1.505 1.536 1.561 1.587 1.600 1.612 + 29 B3u 31 Ag 14 Au 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g + 1.616 1.625 1.632 1.636 1.663 1.667 1.680 1.686 + 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u + 1.701 1.739 1.782 1.819 1.832 1.832 1.843 1.851 + 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u + 1.854 1.871 1.873 1.879 1.889 1.892 1.900 1.902 + 17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag + 1.906 1.921 1.922 1.924 1.962 1.970 1.970 1.993 + 33 B2u 37 Ag 31 B1g 16 Au 20 B1u 18 B3g 32 B1g 38 Ag + 1.998 2.010 2.047 2.047 2.048 2.072 2.078 2.087 + 19 B3g 18 B2g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u + 2.092 2.113 2.147 2.154 2.160 2.176 2.192 2.194 + 21 B1u 35 B2u 22 B1u 20 B2g 36 B3u 36 B2u 33 B1g 21 B2g + 2.194 2.196 2.207 2.218 2.220 2.220 2.222 2.245 + 40 Ag 20 B3g 37 B2u 21 B3g 23 B1u 18 Au 37 B3u 38 B3u + 2.297 2.297 2.312 2.322 2.327 2.348 2.356 2.386 + 38 B2u 22 B2g 41 Ag 39 B2u 34 B1g 19 Au 22 B3g 35 B1g + 2.406 2.429 2.437 2.471 2.480 2.492 2.516 2.526 + 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au + 2.538 2.546 2.557 2.588 2.589 2.590 2.600 2.611 + 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au + 2.668 2.677 2.732 2.763 2.795 2.808 2.833 2.840 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au + 2.850 2.869 2.880 2.896 2.909 2.951 2.957 2.978 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u + 3.004 3.028 3.102 3.139 3.177 3.196 3.231 3.241 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.256 3.279 3.299 3.305 3.326 3.334 3.346 3.371 + 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g 24 Au 47 B3u + 3.426 3.467 3.471 3.503 3.510 3.566 3.574 3.605 + 43 B1g 27 B2g 47 B2u 27 B3g 25 Au 48 B2u 44 B1g 28 B1u + 3.606 3.645 3.651 3.682 3.684 3.702 3.734 3.746 + 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u + 3.750 3.791 3.827 3.912 3.918 3.924 3.954 4.004 + 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au + 4.021 4.025 4.033 4.053 4.077 4.139 4.168 4.188 + 52 Ag 48 B1g 29 B3g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au + 4.239 4.261 4.306 4.306 4.309 4.343 4.357 4.454 + 30 B3g 54 Ag 49 B1g 29 Au 30 B2g 52 B2u 52 B3u 53 B2u + 4.556 4.562 4.658 4.673 4.678 4.681 4.861 4.892 + 55 Ag 53 B3u 30 Au 50 B1g 54 B3u 54 B2u 51 B1g 52 B1g + 4.914 5.026 5.063 5.211 5.256 5.269 5.346 5.377 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.430 5.457 5.504 5.572 5.577 5.600 5.704 5.723 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g + 5.734 5.756 5.768 5.769 5.826 5.879 5.895 5.896 + 32 B2g 56 B2u 35 B1u 31 Au 57 B3u 36 B1u 58 B3u 60 Ag + 5.908 5.911 5.935 6.007 6.032 6.034 6.078 6.093 + 33 B3g 33 B2g 34 B2g 32 Au 61 Ag 57 B2u 58 B2u 34 B3g + 6.119 6.136 6.137 6.143 6.144 6.199 6.239 6.244 + 55 B1g 37 B1u 33 Au 59 B3u 62 Ag 35 B2g 59 B2u 56 B1g + 6.264 6.274 6.298 6.304 6.312 6.344 6.383 6.398 + 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 39 B1u + 6.404 6.448 6.449 6.471 6.485 6.528 6.563 6.576 + 36 B3g 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u + 6.595 6.635 6.640 6.654 6.681 6.693 6.726 6.766 + 58 B1g 62 B2u 65 Ag 66 Ag 35 Au 63 B3u 63 B2u 64 B3u + 6.785 6.800 6.831 6.858 6.894 6.954 6.998 7.007 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 67 Ag + 7.015 7.070 7.110 7.121 7.131 7.170 7.246 7.267 + 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.322 7.374 7.377 7.405 7.412 7.465 7.482 7.520 + 66 B3u 62 B1g 65 B2u 38 Au 68 Ag 63 B1g 66 B2u 67 B2u + 7.575 7.621 7.650 7.673 7.744 7.810 7.847 7.857 + 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 68 B3u 64 B1g + 7.864 7.999 8.029 8.040 8.092 8.119 8.146 8.223 + 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g + 8.239 8.291 8.308 8.313 8.323 8.406 8.423 8.500 + 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag + 8.568 8.579 8.635 8.651 8.687 8.799 8.810 8.828 + 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 73 Ag + 8.831 9.006 9.010 9.024 9.025 9.083 9.116 9.125 + 69 B1g 74 Ag 44 B2g 72 B2u 72 B3u 43 Au 70 B1g 44 B3g + 9.181 9.203 9.216 9.269 9.317 9.359 9.386 9.445 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.459 9.578 9.647 9.679 9.699 9.723 9.751 9.896 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.075 10.127 10.148 10.173 10.193 10.309 10.334 10.498 + 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 10.642 10.685 10.881 10.995 11.141 11.190 11.236 12.094 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.208 12.704 12.834 13.590 24.763 24.923 25.030 25.252 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u 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 + -9.921 -9.921 -9.921 -9.920 -0.782 -0.597 -0.534 -0.463 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.453 -0.349 -0.342 -0.298 -0.276 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- 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 + -0.142 -0.075 -0.012 -0.003 0.001 0.019 0.030 0.043 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.045 0.047 0.053 0.056 0.058 0.062 0.068 0.069 + 7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g + 0.075 0.080 0.102 0.106 0.116 0.135 0.139 0.153 + 6 B3u 6 B2u 2 Au 7 B3u 5 B1g 9 Ag 8 B3u 7 B2u + 0.158 0.160 0.166 0.166 0.186 0.194 0.196 0.196 + 8 B2u 3 B1u 6 B1g 10 Ag 9 B3u 4 B1u 9 B2u 11 Ag + 0.201 0.209 0.214 0.218 0.231 0.238 0.242 0.246 + 3 B2g 3 B3g 7 B1g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag + 0.252 0.260 0.277 0.296 0.299 0.304 0.314 0.321 + 3 Au 5 B1u 13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u + 0.324 0.332 0.339 0.346 0.346 0.347 0.348 0.353 + 12 B3u 12 B2u 4 Au 13 B3u 10 B1g 5 B3g 5 B2g 5 Au + 0.360 0.384 0.391 0.398 0.415 0.416 0.432 0.435 + 13 B2u 6 B1u 14 B3u 11 B1g 14 B2u 15 Ag 12 B1g 13 B1g + 0.442 0.455 0.470 0.470 0.485 0.498 0.503 0.524 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.538 0.539 0.543 0.548 0.553 0.575 0.578 0.580 + 6 Au 8 B1u 14 B1g 7 B3g 7 B2g 15 B1g 16 B2u 18 Ag + 0.607 0.617 0.619 0.625 0.643 0.656 0.664 0.667 + 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u + 0.676 0.693 0.699 0.718 0.720 0.721 0.723 0.726 + 18 B3u 21 Ag 18 B2u 19 B3u 10 B1u 17 B1g 19 B2u 22 Ag + 0.736 0.767 0.783 0.787 0.812 0.818 0.843 0.846 + 7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g + 0.846 0.850 0.856 0.857 0.860 0.905 0.922 0.928 + 11 B1u 10 B2g 21 B2u 18 B1g 23 Ag 19 B1g 22 B3u 20 B1g + 0.937 0.959 0.976 0.977 0.978 0.997 1.001 1.011 + 22 B2u 24 Ag 9 Au 21 B1g 25 Ag 23 B3u 23 B2u 11 B2g + 1.015 1.023 1.030 1.039 1.056 1.072 1.090 1.100 + 11 B3g 10 Au 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g + 1.112 1.125 1.132 1.140 1.144 1.174 1.180 1.202 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag + 1.211 1.227 1.238 1.240 1.280 1.283 1.324 1.338 + 23 B1g 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.349 1.352 1.355 1.407 1.423 1.436 1.443 1.453 + 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u + 1.464 1.478 1.501 1.505 1.516 1.543 1.562 1.596 + 28 B2u 30 Ag 29 B3u 31 Ag 14 Au 29 B2u 26 B1g 30 B2u + 1.611 1.613 1.621 1.630 1.639 1.648 1.667 1.680 + 16 B1u 27 B1g 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g + 1.687 1.697 1.705 1.750 1.793 1.818 1.839 1.842 + 31 B2u 31 B3u 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g + 1.844 1.860 1.869 1.875 1.878 1.894 1.895 1.898 + 32 B3u 18 B1u 17 B3g 33 B3u 17 B2g 15 Au 35 Ag 30 B1g + 1.907 1.909 1.914 1.926 1.932 1.932 1.974 1.982 + 19 B1u 33 B2u 36 Ag 31 B1g 16 Au 37 Ag 32 B1g 18 B3g + 1.983 1.995 2.021 2.026 2.052 2.059 2.066 2.086 + 20 B1u 38 Ag 19 B3g 18 B2g 39 Ag 17 Au 34 B3u 35 B3u + 2.095 2.104 2.106 2.124 2.163 2.167 2.178 2.183 + 19 B2g 34 B2u 21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u + 2.202 2.210 2.213 2.214 2.220 2.233 2.235 2.239 + 33 B1g 40 Ag 21 B2g 37 B2u 20 B3g 37 B3u 23 B1u 21 B3g + 2.250 2.252 2.304 2.310 2.327 2.337 2.340 2.365 + 38 B3u 18 Au 38 B2u 22 B2g 41 Ag 39 B2u 34 B1g 19 Au + 2.376 2.409 2.416 2.443 2.453 2.487 2.496 2.509 + 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u + 2.523 2.551 2.552 2.559 2.564 2.595 2.603 2.604 + 36 B1g 21 Au 23 B3g 41 B3u 42 Ag 37 B1g 25 B1u 43 Ag + 2.605 2.631 2.681 2.689 2.739 2.769 2.813 2.817 + 41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u + 2.839 2.857 2.858 2.876 2.888 2.914 2.915 2.963 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 2.969 2.991 3.012 3.044 3.117 3.146 3.200 3.203 + 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag + 3.249 3.266 3.268 3.285 3.307 3.333 3.334 3.355 + 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 26 B3g + 3.361 3.384 3.440 3.493 3.496 3.527 3.531 3.570 + 24 Au 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u + 3.586 3.617 3.618 3.651 3.659 3.686 3.691 3.717 + 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u + 3.753 3.762 3.785 3.800 3.836 3.935 3.936 3.940 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B3g 28 B2g + 3.975 4.032 4.033 4.040 4.050 4.059 4.082 4.157 + 29 B2g 27 Au 52 Ag 48 B1g 29 B3g 51 B3u 51 B2u 30 B1u + 4.177 4.206 4.257 4.268 4.312 4.326 4.333 4.346 + 53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u + 4.361 4.459 4.560 4.571 4.676 4.692 4.698 4.699 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 4.867 4.903 4.922 5.036 5.068 5.219 5.285 5.289 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.380 5.398 5.450 5.474 5.538 5.598 5.608 5.638 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.719 5.754 5.756 5.787 5.797 5.804 5.837 5.908 + 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag + 5.910 5.921 5.940 5.961 5.988 6.050 6.056 6.059 + 36 B1u 58 B3u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag + 6.109 6.122 6.145 6.164 6.170 6.171 6.176 6.218 + 58 B2u 34 B3g 55 B1g 37 B1u 33 Au 62 Ag 59 B3u 35 B2g + 6.265 6.271 6.285 6.292 6.322 6.326 6.331 6.361 + 59 B2u 56 B1g 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag + 6.407 6.424 6.430 6.454 6.461 6.484 6.508 6.555 + 57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u + 6.577 6.598 6.607 6.646 6.655 6.665 6.707 6.720 + 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u + 6.738 6.780 6.812 6.832 6.853 6.883 6.917 6.983 + 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g + 7.013 7.029 7.051 7.106 7.138 7.153 7.163 7.174 + 67 Ag 61 B1g 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u + 7.272 7.303 7.326 7.386 7.388 7.415 7.434 7.493 + 37 Au 40 B3g 66 B3u 62 B1g 65 B2u 68 Ag 38 Au 66 B2u + 7.493 7.523 7.606 7.655 7.656 7.679 7.747 7.828 + 63 B1g 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 7.847 7.865 7.891 8.018 8.031 8.052 8.097 8.124 + 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u + 8.145 8.229 8.245 8.294 8.322 8.328 8.334 8.428 + 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 66 B1g 43 B2g 67 B1g + 8.431 8.506 8.573 8.580 8.647 8.677 8.688 8.799 + 42 Au 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u + 8.810 8.830 8.832 9.010 9.010 9.026 9.029 9.094 + 71 B2u 73 Ag 69 B1g 44 B2g 74 Ag 72 B2u 72 B3u 43 Au + 9.116 9.132 9.186 9.207 9.217 9.285 9.321 9.363 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.393 9.450 9.460 9.583 9.653 9.693 9.698 9.726 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 9.756 9.893 10.090 10.129 10.162 10.174 10.194 10.312 + 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag + 10.333 10.497 10.644 10.686 10.885 11.012 11.144 11.191 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.238 12.094 12.207 12.704 12.834 13.591 24.776 24.936 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.042 25.265 + 79 B1g 80 B3u -------------------------------------------------------------- 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 + 1 C -0.569406 0.496663 + 2 C -0.569406 0.496663 + 3 C -0.569406 0.496663 + 4 C -0.569406 0.496663 + 5 H 0.569406 0.003337 + 6 H 0.569406 0.003337 + 7 H 0.569406 0.003337 + 8 H 0.569406 0.003337 -------------------------------------------------------- - 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 -33.4380 XY 0.0000 YY -32.8250 - XZ -0.0000 YZ -0.0000 ZZ -30.1991 + XX -21.5281 XY -0.0000 YY -23.2821 + XZ 0.0000 YZ 0.0000 ZZ -27.3146 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 + 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 + XXXX -140.1417 XXXY 0.0000 XXYY -35.9228 + XYYY 0.0000 YYYY -121.8526 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -33.6172 XYZZ 0.0000 YYZZ -30.9622 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.1638 ----------------------------------------------------------------- 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\\\@ +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb2815:45:192021SunFeb2815:45:192021\0\\#,ProcedureUnspecified,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\\\@ - Total job time: 47.33s(wall), 45.39s(cpu) - Wed Feb 3 08:26:55 2021 + Total job time: 329.00s(wall), 325.75s(cpu) + Sun Feb 28 15:45:19 2021 ************************************************************* * * diff --git a/SF-TDDFT/blyp/q_chem b/SF-TDDFT/blyp/q_chem index 6c28159..e762ef7 100755 --- a/SF-TDDFT/blyp/q_chem +++ b/SF-TDDFT/blyp/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-BLYP #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp b/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp index fd195b2..5ad14c0 100644 --- a/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp +++ b/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp @@ -4,14 +4,14 @@ $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 +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 diff --git a/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log b/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log index c6b0ef0..21c1747 100644 --- a/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log +++ b/SF-TDDFT/cam-b3lyp/AVQZ/CBD_sf_td_cam_b3lyp_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp -qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ +qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_31785.0 /mnt/beegfs/tmpdir/qchem31785/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Thu Jan 28 13:58:53 2021 + Q-Chem begins on Sun Feb 28 16:02:28 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem31785// + Scratch files written to /mnt/beegfs/tmpdir/qchem17729// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -97,14 +97,14 @@ $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 +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 @@ -128,18 +128,18 @@ $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 + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees + Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -150,24 +150,29 @@ $end 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 + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) - H ( 8) 5.828965 + H ( 8) 3.084555 - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees + Nucleus-field energy = 0.0000000022 hartrees Guess MOs from core Hamiltonian diagonalization ----------------------------------------------------------------------- @@ -186,51 +191,41 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -125.8553427316 1.91e-02 - 2 -129.6801735928 5.26e-03 - 3 -145.4875783591 5.93e-03 - 4 -150.2632443811 3.13e-03 - 5 -152.6962619099 1.26e-03 - 6 -153.3152433276 3.09e-04 - 7 -153.3587085779 1.23e-04 - 8 -153.3757279597 8.18e-05 - 9 -153.3857196038 7.06e-05 - 10 -153.3967043428 5.13e-05 - 11 -153.4042171953 2.23e-05 - 12 -153.4044349719 5.97e-06 - 13 -153.4045037489 1.67e-06 - 14 -153.4045068887 6.87e-07 - 15 -153.4045075264 4.77e-07 - 16 -153.4045077884 3.41e-07 - 17 -153.4045079999 6.32e-08 - 18 -153.4045080067 3.99e-08 - 19 -153.4045080096 1.41e-08 - 20 -153.4045080099 2.87e-09 - 21 -153.4045080100 9.70e-10 Convergence criterion met + 1 -121.4123266813 1.90e-02 + 2 -121.9504347621 8.10e-03 + 3 -147.9405726258 6.92e-03 + 4 -153.4147455286 2.77e-03 + 5 -154.4434383964 1.04e-03 + 6 -154.5993068159 1.93e-04 + 7 -154.6062574277 2.29e-05 + 8 -154.6063716853 7.54e-06 + 9 -154.6063824336 1.79e-06 + 10 -154.6063834078 2.79e-07 + 11 -154.6063834308 5.41e-08 + 12 -154.6063834342 1.35e-08 + 13 -154.6063834318 2.32e-09 + 14 -154.6063834326 8.36e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 1609.16s wall 1611.00s - = 4.289909747 - SCF energy in the final basis set = -153.4045080100 - Total energy in the final basis set = -153.4045080100 + SCF time: CPU 1654.06s wall 1655.00s + = 2.005870943 + SCF energy in the final basis set = -154.6063834326 + Total energy in the final basis set = -154.6063834326 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 0 10 0.002987 0.000374 - 2 0 10 0.001305 0.000211 - 3 0 10 0.000504 0.000085 - 4 0 10 0.000471 0.000284 - 5 1 9 0.001138 0.000738 - 6 1 9 0.000310 0.000233 - 7 4 6 0.000518 0.000401 - 8 6 4 0.000326 0.000271 - 9 8 2 0.000107 0.000090 - 10 8 2 0.000029 0.000021 - 11 8 2 0.000009 0.000006 - 12 9 1 0.000004 0.000001 - 13 10 0 0.000003 0.000001 Roots Converged + 1 0 10 0.002473 0.000362 + 2 0 10 0.000597 0.000094 + 3 0 10 0.001274 0.001132 + 4 3 7 0.000179 0.000146 + 5 7 3 0.000039 0.000020 + 6 6 4 0.000421 0.000393 + 7 8 2 0.000178 0.000159 + 8 8 2 0.000026 0.000020 + 9 9 1 0.000008 0.000003 + 10 10 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- @@ -238,80 +233,70 @@ $end (The first "excited" state might be the ground state) --------------------------------------------------- - Excited state 1: excitation energy (eV) = 0.4947 - Total energy for state 1: -153.38632652 au - : 3.1165 - D( 10) --> V( 6) amplitude = -0.2559 - D( 12) --> S( 2) amplitude = -0.3371 - S( 2) --> S( 1) amplitude = 0.8921 alpha + Excited state 1: excitation energy (eV) = -0.8452 + Total energy for state 1: -154.63744365 au + : 0.0146 + S( 2) --> S( 1) amplitude = 0.9908 alpha - Excited state 2: excitation energy (eV) = 0.9143 - Total energy for state 2: -153.37090983 au - : 4.0490 - D( 13) --> V( 6) amplitude = 0.1648 - S( 1) --> S( 1) amplitude = 0.9732 alpha + Excited state 2: excitation energy (eV) = 0.8974 + Total energy for state 2: -154.57340395 au + : 1.9899 + S( 1) --> S( 1) amplitude = 0.6327 alpha + S( 2) --> S( 2) amplitude = 0.7533 alpha + S( 2) --> V( 11) amplitude = -0.1509 alpha - Excited state 3: excitation energy (eV) = 1.1326 - Total energy for state 3: -153.36288454 au - : 3.6815 - D( 9) --> V( 6) amplitude = -0.1659 - D( 13) --> S( 1) amplitude = 0.9524 - S( 1) --> V( 6) amplitude = 0.1634 alpha + Excited state 3: excitation energy (eV) = 1.4733 + Total energy for state 3: -154.55223919 au + : 0.0327 + S( 1) --> S( 1) amplitude = 0.7672 alpha + S( 2) --> S( 2) amplitude = -0.6266 alpha - Excited state 4: excitation energy (eV) = 1.2153 - Total energy for state 4: -153.35984649 au - : 3.0954 - D( 12) --> S( 1) amplitude = 0.8007 - S( 2) --> S( 2) amplitude = -0.5758 alpha + Excited state 4: excitation energy (eV) = 3.2931 + Total energy for state 4: -154.48536550 au + : 0.0236 + S( 1) --> S( 2) amplitude = 0.9716 alpha + S( 1) --> V( 11) amplitude = -0.1903 alpha - Excited state 5: excitation energy (eV) = 1.3062 - Total energy for state 5: -153.35650563 au - : 2.4459 - D( 10) --> V( 4) amplitude = -0.3664 - D( 12) --> V( 7) amplitude = -0.3306 - S( 2) --> V( 1) amplitude = 0.8484 alpha + Excited state 5: excitation energy (eV) = 3.5916 + Total energy for state 5: -154.47439432 au + : 1.0076 + S( 2) --> V( 1) amplitude = 0.9519 alpha + S( 2) --> V( 12) amplitude = 0.2737 alpha - Excited state 6: excitation energy (eV) = 1.4204 - Total energy for state 6: -153.35230752 au - : 5.6250 - D( 10) --> V( 1) amplitude = -0.5872 - D( 12) --> V( 3) amplitude = 0.5650 - S( 2) --> V( 4) amplitude = 0.5517 alpha + Excited state 6: excitation energy (eV) = 3.9279 + Total energy for state 6: -154.46203495 au + : 1.0072 + S( 2) --> V( 2) amplitude = 0.8851 alpha + S( 2) --> V( 8) amplitude = -0.3950 alpha + S( 2) --> V( 18) amplitude = 0.1822 alpha - Excited state 7: excitation energy (eV) = 1.4702 - Total energy for state 7: -153.35047887 au - : 2.5212 - D( 10) --> V( 3) amplitude = -0.4844 - D( 12) --> V( 1) amplitude = 0.7336 - S( 2) --> V( 7) amplitude = -0.4357 alpha + Excited state 7: excitation energy (eV) = 4.0253 + Total energy for state 7: -154.45845498 au + : 1.0085 + S( 2) --> V( 3) amplitude = 0.9230 alpha + S( 2) --> V( 9) amplitude = -0.3533 alpha - Excited state 8: excitation energy (eV) = 1.7247 - Total energy for state 8: -153.34112552 au - : 2.4639 - D( 10) --> V( 7) amplitude = 0.3936 - D( 12) --> V( 4) amplitude = 0.4755 - S( 2) --> V( 3) amplitude = 0.7693 alpha + Excited state 8: excitation energy (eV) = 4.0963 + Total energy for state 8: -154.45584745 au + : 1.0125 + D( 13) --> S( 1) amplitude = -0.9832 - Excited state 9: excitation energy (eV) = 1.7945 - Total energy for state 9: -153.33856212 au - : 3.9631 - D( 13) --> V( 2) amplitude = 0.1835 - S( 1) --> S( 2) amplitude = 0.9598 alpha + Excited state 9: excitation energy (eV) = 4.4724 + Total energy for state 9: -154.44202400 au + : 1.0068 + S( 2) --> V( 5) amplitude = 0.9920 alpha - Excited state 10: excitation energy (eV) = 1.7996 - Total energy for state 10: -153.33837220 au - : 2.9084 - D( 10) --> V( 2) amplitude = -0.3640 - D( 12) --> S( 1) amplitude = 0.5086 - D( 12) --> V( 5) amplitude = -0.2453 - S( 2) --> S( 2) amplitude = 0.7050 alpha - S( 2) --> V( 8) amplitude = 0.1726 alpha + Excited state 10: excitation energy (eV) = 4.7140 + Total energy for state 10: -154.43314687 au + : 1.0077 + S( 2) --> V( 4) amplitude = 0.9204 alpha + S( 2) --> V( 14) amplitude = 0.3632 alpha --------------------------------------------------- SETman timing summary (seconds) - CPU time 11052.80s + CPU time 12331.12s System time 0.00s - Wall time 11067.78s + Wall time 12334.50s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries @@ -319,281 +304,279 @@ $end Alpha MOs, Unrestricted -- Occupied -- --10.430 -10.430 -10.430 -10.430 -0.707 -0.684 -0.659 -0.634 - 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.370 -0.348 -0.341 -0.319 -0.307 -0.302 -0.296 - 3 Ag 1 B1u 3 B3u 1 B2g 3 B2u 4 Ag 1 B3g +-10.269 -10.268 -10.268 -10.268 -0.969 -0.771 -0.698 -0.598 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.596 -0.472 -0.468 -0.467 -0.389 -0.289 -0.207 + 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- - -0.186 -0.168 -0.138 -0.106 -0.062 -0.052 -0.036 -0.023 - 1 Au 3 B1g 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u - -0.010 0.033 0.039 0.040 0.049 0.059 0.066 0.070 - 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 7 Ag 7 B2u - 0.072 0.075 0.075 0.091 0.093 0.109 0.126 0.129 - 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u - 0.134 0.136 0.159 0.177 0.181 0.190 0.194 0.194 - 8 B1g 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g - 0.200 0.203 0.204 0.206 0.231 0.232 0.240 0.246 - 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 11 Ag 3 Au - 0.247 0.253 0.254 0.254 0.255 0.257 0.262 0.270 - 10 B1g 12 Ag 5 B1u 4 B3g 12 B2u 4 B2g 11 B1g 12 B3u - 0.281 0.302 0.333 0.337 0.348 0.348 0.349 0.349 - 13 Ag 4 Au 14 Ag 5 Au 13 B2u 12 B1g 6 B1u 5 B2g - 0.350 0.352 0.374 0.379 0.386 0.391 0.403 0.419 - 5 B3g 13 B3u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u - 0.443 0.468 0.475 0.476 0.499 0.511 0.532 0.532 - 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B2u - 0.533 0.551 0.564 0.566 0.569 0.574 0.574 0.586 - 16 B3u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u 8 B1u 19 Ag - 0.592 0.606 0.609 0.616 0.620 0.620 0.622 0.624 - 18 B2u 19 B2u 18 B3u 7 B2g 17 B1g 7 B3g 19 B3u 20 Ag - 0.625 0.642 0.642 0.662 0.663 0.682 0.685 0.687 - 9 B1u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g - 0.694 0.706 0.709 0.712 0.717 0.719 0.726 0.729 - 9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 10 B2g 20 B3u - 0.730 0.732 0.739 0.741 0.763 0.766 0.769 0.770 - 21 B2u 21 B3u 9 Au 10 B3g 10 Au 12 B1u 24 Ag 22 B3u - 0.772 0.785 0.803 0.804 0.807 0.814 0.818 0.827 - 19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g - 0.830 0.844 0.846 0.852 0.867 0.879 0.889 0.893 - 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 25 B3u - 0.894 0.897 0.926 0.931 0.945 0.958 0.963 0.981 - 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 24 B1g 26 B2u - 1.008 1.018 1.036 1.038 1.045 1.051 1.063 1.106 - 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 25 B1g 27 B3u 13 B3g - 1.120 1.165 1.179 1.191 1.200 1.205 1.215 1.219 - 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 27 B1g 28 B2u - 1.291 1.325 1.331 1.332 1.353 1.365 1.374 1.379 - 30 Ag 15 B1u 29 B2u 29 B3u 28 B1g 15 B2g 14 Au 30 B2u - 1.382 1.396 1.422 1.423 1.478 1.485 1.485 1.486 - 15 B3g 30 B3u 31 Ag 29 B1g 30 B1g 16 B1u 31 B3u 15 Au - 1.493 1.502 1.506 1.520 1.538 1.545 1.546 1.549 - 31 B2u 16 B3g 16 B2g 32 Ag 33 Ag 32 B3u 16 Au 31 B1g - 1.576 1.596 1.612 1.617 1.638 1.641 1.706 1.708 - 32 B2u 33 B3u 17 B1u 32 B1g 34 Ag 33 B2u 17 B2g 34 B3u - 1.709 1.716 1.742 1.779 1.793 1.799 1.822 1.842 - 17 B3g 35 Ag 33 B1g 18 B1u 17 Au 34 B2u 36 Ag 35 B2u - 1.844 1.848 1.852 1.853 1.858 1.883 1.883 1.883 - 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 37 Ag 36 B2u 36 B3u - 1.891 1.898 1.908 1.910 1.913 1.915 1.936 1.938 - 18 Au 38 Ag 37 B2u 35 B1g 37 B3u 20 B1u 19 B2g 38 B3u - 1.944 1.962 1.969 1.973 1.981 1.991 2.003 2.012 - 39 Ag 21 B1u 36 B1g 37 B1g 19 B3g 40 Ag 22 B1u 38 B2u - 2.020 2.024 2.029 2.045 2.052 2.070 2.091 2.099 - 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u - 2.100 2.102 2.115 2.117 2.120 2.139 2.149 2.153 - 20 Au 39 B2u 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 24 B1u - 2.158 2.166 2.169 2.176 2.177 2.178 2.181 2.197 - 23 B2g 38 B1g 45 Ag 40 B2u 41 B3u 22 B3g 42 B3u 43 B3u - 2.211 2.212 2.217 2.221 2.228 2.231 2.237 2.252 - 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 42 B2u 40 B1g 24 B2g - 2.252 2.272 2.275 2.286 2.288 2.299 2.299 2.309 - 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 26 B1u 47 Ag - 2.315 2.317 2.326 2.343 2.346 2.356 2.367 2.381 - 25 B2g 44 B2u 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u - 2.384 2.386 2.389 2.405 2.417 2.433 2.440 2.448 - 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au - 2.465 2.473 2.473 2.481 2.496 2.497 2.506 2.509 - 26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u - 2.519 2.549 2.555 2.566 2.583 2.591 2.629 2.668 - 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag - 2.678 2.701 2.705 2.707 2.721 2.729 2.747 2.765 - 29 B2g 27 Au 49 B3u 28 B3g 49 B2u 48 B1g 51 Ag 49 B1g - 2.765 2.783 2.812 2.872 2.886 2.925 2.940 2.944 - 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au - 2.978 2.989 3.004 3.017 3.025 3.074 3.086 3.087 - 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 53 Ag 52 B1g - 3.122 3.128 3.138 3.171 3.209 3.235 3.349 3.357 - 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u - 3.443 3.480 3.519 3.549 3.778 5.348 5.373 5.392 - 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g - 5.450 5.478 5.578 5.594 5.605 5.620 5.661 5.666 - 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u - 5.680 5.704 5.704 5.712 5.713 5.726 5.739 5.750 - 58 Ag 32 B2g 57 B3u 58 B3u 57 B2u 56 B1g 59 Ag 58 B2u - 5.769 5.775 5.783 5.784 5.789 5.795 5.800 5.815 - 34 B1u 57 B1g 33 B3g 32 Au 60 Ag 33 B2g 59 B3u 35 B1u - 5.821 5.825 5.842 5.848 5.850 5.852 5.867 5.896 - 60 B3u 58 B1g 33 Au 61 Ag 34 B3g 59 B2u 34 B2g 35 B2g - 5.897 5.903 5.920 5.933 5.948 5.958 5.998 6.016 - 59 B1g 60 B2u 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u - 6.021 6.068 6.082 6.083 6.090 6.092 6.101 6.135 - 61 B3u 63 Ag 62 B2u 35 Au 36 B2g 36 B3g 37 B1u 62 B3u - 6.143 6.156 6.158 6.177 6.183 6.187 6.187 6.192 - 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u 38 B2g 37 B3g - 6.203 6.213 6.214 6.221 6.229 6.235 6.244 6.247 - 36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g - 6.258 6.258 6.269 6.278 6.293 6.295 6.310 6.310 - 40 B1u 38 Au 66 Ag 64 B2u 63 B1g 65 B2u 39 B3g 40 B2g - 6.319 6.345 6.376 6.385 6.400 6.401 6.403 6.408 - 65 B3u 64 B1g 39 Au 66 B3u 40 B3g 67 Ag 65 B1g 41 B1u - 6.408 6.411 6.412 6.413 6.419 6.421 6.425 6.426 - 68 Ag 67 B3u 41 B2g 66 B2u 40 Au 68 B3u 67 B2u 66 B1g - 6.442 6.457 6.461 6.474 6.479 6.488 6.503 6.507 - 41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 70 Ag 69 B3u - 6.508 6.513 6.515 6.525 6.548 6.570 6.571 6.599 - 42 B2g 69 B2u 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u - 6.603 6.610 6.624 6.658 6.664 6.677 6.716 6.717 - 43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 71 B2u 70 B1g - 6.722 6.844 6.912 6.913 6.937 6.974 6.999 7.017 - 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 73 B3u 73 B2u - 7.170 7.480 7.527 7.530 7.564 7.877 7.936 7.946 - 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag - 7.948 7.996 8.016 8.023 8.101 8.228 8.240 8.241 - 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag - 8.241 8.252 8.259 8.267 8.310 8.331 8.372 8.392 - 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u - 8.407 8.431 8.439 8.449 8.478 8.479 8.480 8.511 - 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u - 8.563 9.051 9.055 9.065 9.181 20.218 20.346 20.494 - 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u - 20.605 - 80 B1g + 0.012 0.020 0.021 0.036 0.056 0.068 0.072 0.075 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u + 0.076 0.078 0.078 0.079 0.094 0.096 0.102 0.103 + 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u + 0.116 0.132 0.153 0.165 0.177 0.179 0.194 0.195 + 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u + 0.203 0.203 0.230 0.231 0.233 0.234 0.239 0.240 + 6 B1g 10 Ag 9 B3u 11 Ag 4 B1u 3 B2g 9 B2u 3 B3g + 0.241 0.271 0.271 0.275 0.278 0.283 0.286 0.304 + 7 B1g 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u + 0.323 0.328 0.330 0.344 0.355 0.359 0.365 0.367 + 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u 11 B2u 4 Au + 0.371 0.381 0.382 0.385 0.385 0.397 0.405 0.429 + 12 B2u 13 B3u 5 B3g 5 B2g 5 Au 13 B2u 10 B1g 6 B1u + 0.432 0.436 0.459 0.462 0.464 0.468 0.488 0.501 + 11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.513 0.522 0.524 0.540 0.562 0.577 0.587 0.593 + 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.603 0.604 0.611 0.629 0.635 0.647 0.664 0.675 + 14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u + 0.676 0.677 0.694 0.709 0.722 0.723 0.729 0.748 + 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag + 0.748 0.774 0.776 0.777 0.784 0.784 0.787 0.823 + 18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au + 0.845 0.854 0.868 0.875 0.895 0.905 0.906 0.906 + 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g 21 B2u 11 B1u + 0.908 0.927 0.941 0.957 0.979 0.984 0.998 1.026 + 10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag + 1.033 1.042 1.049 1.064 1.066 1.071 1.075 1.081 + 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au + 1.092 1.117 1.121 1.151 1.162 1.169 1.169 1.191 + 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g + 1.195 1.206 1.212 1.245 1.249 1.270 1.273 1.293 + 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g + 1.306 1.307 1.344 1.359 1.396 1.409 1.424 1.426 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g + 1.428 1.479 1.503 1.514 1.514 1.526 1.537 1.551 + 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag + 1.580 1.587 1.612 1.628 1.639 1.679 1.686 1.695 + 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u + 1.697 1.705 1.730 1.734 1.749 1.758 1.767 1.782 + 30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g + 1.784 1.844 1.872 1.896 1.916 1.916 1.923 1.945 + 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u + 1.950 1.952 1.967 1.974 1.977 1.978 1.990 2.000 + 17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag + 2.003 2.005 2.008 2.018 2.053 2.060 2.070 2.092 + 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag + 2.106 2.106 2.129 2.146 2.148 2.175 2.181 2.185 + 19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u + 2.198 2.208 2.247 2.257 2.261 2.263 2.286 2.296 + 21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag + 2.297 2.300 2.303 2.315 2.315 2.325 2.328 2.346 + 37 B2u 21 B2g 20 B3g 23 B1u 37 B3u 21 B3g 18 Au 38 B3u + 2.393 2.404 2.419 2.425 2.433 2.447 2.460 2.494 + 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g + 2.511 2.535 2.536 2.575 2.590 2.593 2.606 2.635 + 39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u 36 B1g 21 Au + 2.646 2.662 2.666 2.690 2.695 2.707 2.712 2.718 + 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au + 2.774 2.783 2.842 2.887 2.901 2.917 2.938 2.952 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au + 2.957 2.978 2.988 3.010 3.021 3.059 3.070 3.093 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u + 3.107 3.139 3.222 3.246 3.298 3.318 3.348 3.360 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.377 3.407 3.424 3.433 3.452 3.455 3.457 3.493 + 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u + 3.539 3.594 3.600 3.626 3.629 3.690 3.691 3.722 + 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u + 3.724 3.773 3.776 3.809 3.810 3.820 3.855 3.866 + 29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u 45 B1g 50 B2u + 3.888 3.925 3.952 4.039 4.041 4.041 4.076 4.134 + 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au + 4.150 4.151 4.159 4.189 4.203 4.270 4.299 4.304 + 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au + 4.367 4.402 4.433 4.437 4.444 4.471 4.485 4.596 + 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u + 4.686 4.697 4.784 4.813 4.816 4.818 4.987 5.032 + 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g + 5.045 5.156 5.188 5.342 5.407 5.416 5.498 5.527 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.579 5.607 5.660 5.722 5.731 5.753 5.859 5.874 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g + 5.886 5.905 5.919 5.928 5.979 6.043 6.050 6.051 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag + 6.068 6.080 6.105 6.172 6.188 6.192 6.226 6.250 + 33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g + 6.269 6.293 6.301 6.304 6.310 6.350 6.392 6.396 + 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u + 6.421 6.424 6.455 6.460 6.468 6.500 6.542 6.550 + 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g + 6.558 6.585 6.605 6.618 6.649 6.685 6.706 6.731 + 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u + 6.751 6.782 6.791 6.809 6.832 6.856 6.873 6.916 + 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u + 6.938 6.966 6.983 7.014 7.054 7.116 7.158 7.175 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.177 7.236 7.270 7.284 7.298 7.335 7.401 7.434 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.486 7.531 7.546 7.568 7.572 7.629 7.646 7.685 + 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u + 7.740 7.784 7.814 7.832 7.907 7.963 8.007 8.010 + 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u + 8.025 8.153 8.187 8.194 8.258 8.270 8.300 8.372 + 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g + 8.390 8.455 8.463 8.468 8.483 8.564 8.591 8.670 + 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag + 8.723 8.734 8.795 8.816 8.843 8.954 8.960 8.984 + 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g + 8.991 9.164 9.176 9.186 9.193 9.237 9.268 9.283 + 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g + 9.343 9.363 9.374 9.432 9.478 9.520 9.560 9.609 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.635 9.748 9.809 9.845 9.865 9.900 9.921 10.059 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.243 10.303 10.316 10.362 10.377 10.476 10.498 10.665 + 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 10.817 10.884 11.053 11.162 11.321 11.360 11.409 12.264 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.412 12.910 13.039 13.792 25.108 25.268 25.374 25.597 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u Beta MOs, Unrestricted -- Occupied -- --10.412 -10.412 -10.412 -10.412 -0.641 -0.617 -0.590 -0.565 - 1 B3u 1 Ag 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g - -0.397 -0.387 -0.376 -0.361 -0.267 - 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag +-10.261 -10.261 -10.260 -10.260 -0.946 -0.742 -0.674 -0.590 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.580 -0.464 -0.456 -0.381 -0.381 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- - -0.125 -0.095 -0.089 -0.078 -0.063 -0.047 -0.031 -0.027 - 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 1 B3g 5 B3u 4 B1g - -0.026 0.000 0.018 0.023 0.030 0.032 0.046 0.067 - 1 Au 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag - 0.068 0.075 0.075 0.082 0.082 0.092 0.096 0.110 - 2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g - 0.122 0.125 0.125 0.131 0.157 0.169 0.173 0.186 - 9 Ag 8 B1g 8 B3u 8 B2u 3 B1u 9 B3u 9 B2u 3 B3g - 0.190 0.195 0.196 0.200 0.203 0.207 0.234 0.235 - 3 B2g 10 Ag 4 B1u 10 B2u 10 B3u 9 B1g 11 Ag 11 B2u - 0.235 0.240 0.243 0.253 0.255 0.257 0.260 0.262 - 11 B3u 3 Au 10 B1g 12 B2u 12 Ag 11 B1g 4 B3g 4 B2g - 0.262 0.269 0.285 0.312 0.339 0.342 0.343 0.351 - 5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 13 B2u - 0.354 0.356 0.356 0.374 0.375 0.383 0.402 0.408 - 13 B3u 5 B3g 5 B2g 6 B1u 13 B1g 14 B3u 15 Ag 6 B2g - 0.420 0.421 0.448 0.449 0.460 0.477 0.481 0.503 - 14 B2u 6 B3g 16 Ag 14 B1g 15 B2u 17 Ag 15 B3u 15 B1g - 0.531 0.535 0.538 0.543 0.566 0.573 0.577 0.582 - 18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 17 B3u 6 Au - 0.585 0.594 0.595 0.598 0.604 0.616 0.618 0.621 - 8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 7 B3g 17 B1g - 0.626 0.626 0.626 0.643 0.645 0.647 0.651 0.672 - 9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au - 0.694 0.696 0.698 0.706 0.706 0.712 0.715 0.716 - 22 Ag 11 B1u 9 B2g 20 B2u 9 B3g 23 Ag 8 Au 18 B1g - 0.722 0.733 0.736 0.736 0.745 0.751 0.758 0.761 - 20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 24 Ag 19 B1g - 0.766 0.775 0.776 0.803 0.805 0.809 0.815 0.820 - 12 B1u 22 B3u 10 Au 23 B3u 20 B1g 21 B1g 11 B2g 22 B2u - 0.821 0.830 0.834 0.846 0.846 0.851 0.876 0.887 - 25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g - 0.895 0.896 0.899 0.902 0.933 0.941 0.949 0.963 - 22 B1g 25 B3u 23 B1g 13 B1u 27 Ag 25 B2u 11 Au 26 B3u - 0.963 0.976 1.006 1.034 1.038 1.039 1.048 1.049 - 24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 25 B1g - 1.055 1.124 1.124 1.181 1.192 1.196 1.197 1.204 - 27 B3u 13 B3g 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag - 1.232 1.234 1.277 1.330 1.330 1.350 1.354 1.370 - 27 B1g 28 B2u 30 Ag 29 B3u 29 B2u 28 B1g 30 B2u 15 B1u - 1.374 1.377 1.408 1.425 1.428 1.433 1.478 1.479 - 14 Au 30 B3u 15 B2g 31 Ag 15 B3g 29 B1g 16 B1u 31 B3u - 1.480 1.486 1.494 1.500 1.505 1.513 1.538 1.541 - 30 B1g 31 B2u 16 B3g 16 B2g 32 Ag 15 Au 33 Ag 32 B3u - 1.542 1.552 1.574 1.598 1.600 1.610 1.631 1.636 - 31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 34 Ag 33 B2u - 1.703 1.707 1.709 1.709 1.744 1.790 1.791 1.817 - 17 B2g 35 Ag 17 B3g 34 B3u 33 B1g 18 B1u 17 Au 34 B2u - 1.829 1.834 1.835 1.843 1.849 1.856 1.868 1.875 - 36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 18 B2g 19 B1u 36 B2u - 1.878 1.880 1.884 1.903 1.906 1.908 1.909 1.933 - 36 B3u 37 Ag 18 Au 37 B2u 35 B1g 38 Ag 37 B3u 20 B1u - 1.947 1.952 1.957 1.959 1.969 1.989 1.991 2.000 - 38 B3u 19 B2g 39 Ag 36 B1g 37 B1g 21 B1u 40 Ag 19 B3g - 2.021 2.034 2.035 2.051 2.066 2.078 2.085 2.104 - 38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au - 2.119 2.120 2.126 2.127 2.128 2.131 2.133 2.156 - 21 B3g 39 B3u 23 B1u 43 Ag 20 Au 39 B2u 40 B3u 22 B2g - 2.163 2.175 2.176 2.179 2.183 2.185 2.186 2.193 - 24 B1u 38 B1g 44 Ag 40 B2u 45 Ag 22 B3g 23 B2g 41 B3u - 2.199 2.209 2.231 2.233 2.234 2.238 2.244 2.248 - 42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 41 B2u 21 Au 42 B2u - 2.255 2.256 2.269 2.274 2.275 2.297 2.303 2.303 - 40 B1g 24 B2g 44 B3u 43 B2u 46 Ag 24 B3g 41 B1g 26 B1u - 2.309 2.316 2.318 2.322 2.340 2.344 2.350 2.353 - 47 Ag 22 Au 44 B2u 25 B2g 23 Au 27 B1u 42 B1g 45 B3u - 2.367 2.371 2.375 2.377 2.380 2.389 2.391 2.422 - 25 B3g 45 B2u 26 B2g 48 Ag 24 Au 43 B1g 46 B3u 47 B3u - 2.433 2.449 2.470 2.479 2.481 2.488 2.493 2.495 - 26 B3g 25 Au 44 B1g 28 B1u 46 B2u 26 Au 27 B2g 48 B3u - 2.500 2.512 2.529 2.531 2.548 2.549 2.563 2.578 - 47 B2u 27 B3g 29 B1u 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g - 2.625 2.654 2.660 2.663 2.708 2.709 2.717 2.720 - 28 B2g 29 B2g 50 Ag 28 B3g 51 Ag 49 B3u 49 B2u 27 Au - 2.725 2.733 2.758 2.779 2.783 2.870 2.901 2.904 - 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 51 B2u 29 B3g - 2.948 2.963 2.966 2.986 2.990 3.006 3.030 3.089 - 52 Ag 50 B1g 29 Au 30 B1u 52 B2u 30 B2g 51 B1g 52 B3u - 3.091 3.110 3.113 3.114 3.115 3.145 3.207 3.232 - 53 Ag 53 B2u 53 B3u 30 B3g 52 B1g 54 Ag 30 Au 54 B3u - 3.324 3.344 3.418 3.460 3.518 3.536 3.773 5.404 - 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u - 5.429 5.448 5.472 5.534 5.600 5.630 5.646 5.659 - 31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag - 5.707 5.708 5.720 5.743 5.743 5.746 5.751 5.753 - 32 B3g 33 B1u 58 Ag 57 B3u 32 B2g 57 B2u 58 B3u 56 B1g - 5.791 5.792 5.815 5.824 5.825 5.826 5.829 5.851 - 58 B2u 59 Ag 57 B1g 34 B1u 60 Ag 32 Au 33 B3g 59 B3u - 5.852 5.858 5.862 5.864 5.875 5.898 5.899 5.903 - 33 B2g 35 B1u 60 B3u 58 B1g 61 Ag 33 Au 34 B3g 59 B2u - 5.910 5.936 5.939 5.950 5.970 5.978 5.979 6.008 - 34 B2g 35 B2g 60 B2u 59 B1g 35 B3g 60 B1g 62 Ag 34 Au - 6.034 6.062 6.073 6.117 6.121 6.123 6.150 6.157 - 61 B2u 61 B3u 36 B1u 63 Ag 35 Au 62 B2u 36 B3g 36 B2g - 6.166 6.177 6.188 6.210 6.211 6.227 6.231 6.237 - 62 B3u 37 B1u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g - 6.246 6.253 6.254 6.254 6.255 6.267 6.271 6.277 - 37 B3g 36 Au 38 B2g 64 B3u 62 B1g 65 Ag 39 B1u 66 Ag - 6.284 6.292 6.295 6.300 6.302 6.305 6.314 6.322 - 38 B3g 37 Au 39 B2g 63 B1g 64 B2u 38 Au 40 B1u 65 B2u - 6.327 6.332 6.334 6.338 6.338 6.338 6.345 6.351 - 65 B3u 67 Ag 41 B1u 40 B2g 66 B3u 39 B3g 66 B2u 64 B1g - 6.356 6.358 6.358 6.373 6.393 6.397 6.405 6.410 - 41 B2g 40 B3g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u - 6.413 6.414 6.416 6.441 6.443 6.446 6.451 6.461 - 67 B2u 68 B3u 42 B1u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u - 6.476 6.484 6.490 6.492 6.507 6.509 6.515 6.533 - 67 B1g 42 B3g 41 Au 69 B2u 70 Ag 43 B1u 42 Au 68 B1g - 6.535 6.555 6.564 6.600 6.603 6.635 6.652 6.667 - 70 B2u 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u - 6.694 6.739 6.742 6.859 6.901 6.920 6.936 6.985 - 71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u - 7.006 7.006 7.167 7.308 7.352 7.356 7.389 7.744 - 73 B2u 72 B1g 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u - 7.803 7.813 7.815 7.864 7.884 7.891 7.971 8.114 - 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u - 8.126 8.127 8.128 8.138 8.145 8.153 8.196 8.210 - 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag - 8.253 8.273 8.298 8.322 8.329 8.339 8.364 8.371 - 77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au - 8.371 8.402 8.456 8.945 8.950 8.959 9.080 20.241 - 78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag - 20.368 20.517 20.628 - 80 B2u 80 B3u 80 B1g + -0.064 0.001 0.011 0.019 0.020 0.035 0.055 0.066 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.075 0.075 0.078 0.080 0.085 0.094 0.095 0.096 + 7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g + 0.100 0.102 0.131 0.161 0.164 0.164 0.179 0.180 + 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag + 0.196 0.196 0.202 0.207 0.230 0.231 0.234 0.239 + 3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 7 B1g + 0.239 0.239 0.249 0.269 0.271 0.273 0.283 0.285 + 3 B2g 9 B2u 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u + 0.302 0.307 0.323 0.328 0.329 0.342 0.360 0.363 + 3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u + 0.364 0.365 0.377 0.381 0.381 0.382 0.385 0.402 + 4 Au 9 B1g 12 B2u 5 B3g 13 B3u 5 Au 5 B2g 13 B2u + 0.410 0.433 0.435 0.435 0.456 0.460 0.463 0.468 + 10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag + 0.488 0.501 0.514 0.522 0.532 0.551 0.563 0.585 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.600 0.607 0.609 0.610 0.614 0.630 0.638 0.654 + 6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u + 0.665 0.676 0.676 0.680 0.695 0.714 0.725 0.728 + 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u + 0.736 0.747 0.751 0.775 0.776 0.779 0.784 0.788 + 9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au + 0.790 0.824 0.845 0.855 0.876 0.884 0.895 0.905 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u + 0.907 0.910 0.914 0.930 0.949 0.955 0.978 0.985 + 10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u + 0.999 1.029 1.036 1.044 1.052 1.067 1.067 1.086 + 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au + 1.087 1.093 1.097 1.120 1.132 1.154 1.166 1.169 + 11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g + 1.177 1.196 1.201 1.212 1.225 1.249 1.254 1.272 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g + 1.278 1.301 1.311 1.316 1.346 1.363 1.402 1.412 + 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u + 1.425 1.433 1.433 1.488 1.507 1.523 1.527 1.528 + 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u + 1.538 1.554 1.582 1.593 1.616 1.632 1.639 1.685 + 28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g + 1.686 1.698 1.703 1.707 1.738 1.740 1.751 1.766 + 30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g + 1.770 1.783 1.792 1.851 1.881 1.896 1.921 1.921 + 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag + 1.924 1.949 1.955 1.960 1.969 1.979 1.982 1.984 + 32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au + 1.997 2.005 2.006 2.008 2.015 2.024 2.056 2.069 + 19 B1u 33 B2u 31 B1g 36 Ag 16 Au 37 Ag 32 B1g 18 B3g + 2.086 2.094 2.117 2.124 2.133 2.151 2.161 2.182 + 20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u + 2.195 2.201 2.211 2.215 2.250 2.267 2.270 2.279 + 34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g + 2.291 2.303 2.306 2.314 2.321 2.322 2.325 2.340 + 33 B1g 37 B2u 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g + 2.351 2.352 2.400 2.410 2.426 2.438 2.445 2.459 + 18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au + 2.472 2.510 2.518 2.546 2.546 2.585 2.600 2.604 + 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u + 2.612 2.654 2.656 2.671 2.674 2.694 2.706 2.717 + 36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u + 2.718 2.730 2.782 2.792 2.846 2.892 2.913 2.924 + 25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u + 2.943 2.961 2.963 2.983 2.994 3.024 3.026 3.067 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.078 3.103 3.112 3.150 3.234 3.251 3.316 3.324 + 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag + 3.361 3.377 3.386 3.412 3.429 3.455 3.458 3.464 + 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au + 3.474 3.503 3.548 3.614 3.618 3.637 3.649 3.695 + 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u + 3.699 3.731 3.734 3.779 3.780 3.814 3.814 3.828 + 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u + 3.868 3.876 3.915 3.933 3.959 4.051 4.052 4.057 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g + 4.090 4.154 4.160 4.162 4.168 4.194 4.207 4.283 + 29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u + 4.306 4.316 4.381 4.410 4.450 4.450 4.452 4.474 + 53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u + 4.489 4.601 4.689 4.703 4.797 4.825 4.831 4.835 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 4.990 5.040 5.052 5.163 5.192 5.348 5.429 5.432 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.524 5.543 5.596 5.620 5.687 5.741 5.755 5.782 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.872 5.897 5.903 5.928 5.941 5.955 5.989 6.061 + 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag + 6.063 6.077 6.087 6.119 6.148 6.201 6.207 6.213 + 58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag + 6.249 6.274 6.289 6.315 6.325 6.326 6.339 6.365 + 58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g + 6.411 6.415 6.438 6.439 6.473 6.478 6.483 6.514 + 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.561 6.564 6.583 6.589 6.615 6.630 6.666 6.706 + 57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u + 6.717 6.749 6.761 6.788 6.807 6.818 6.852 6.876 + 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u + 6.884 6.929 6.959 6.991 7.000 7.035 7.071 7.138 + 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g + 7.182 7.183 7.202 7.264 7.291 7.309 7.323 7.340 + 61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u + 7.421 7.462 7.490 7.541 7.555 7.576 7.590 7.650 + 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g + 7.655 7.688 7.764 7.811 7.819 7.837 7.910 7.978 + 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 8.011 8.013 8.046 8.168 8.189 8.203 8.262 8.274 + 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u + 8.299 8.377 8.394 8.457 8.472 8.485 8.488 8.585 + 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au + 8.595 8.675 8.727 8.735 8.803 8.836 8.844 8.953 + 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u + 8.960 8.985 8.993 9.164 9.180 9.189 9.195 9.245 + 71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au + 9.268 9.289 9.346 9.367 9.376 9.446 9.481 9.523 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.566 9.614 9.635 9.754 9.813 9.857 9.863 9.903 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 9.924 10.057 10.255 10.305 10.327 10.363 10.378 10.478 + 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag + 10.497 10.665 10.819 10.884 11.056 11.176 11.324 11.361 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.411 12.266 12.411 12.910 13.039 13.792 25.119 25.279 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.385 25.608 + 79 B1g 80 B3u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- - 1 C -0.048898 1.210424 - 2 C -0.048898 1.210424 - 3 C -0.048898 1.210424 - 4 C -0.048898 1.210424 - 5 H 0.048898 -0.710424 - 6 H 0.048898 -0.710424 - 7 H 0.048898 -0.710424 - 8 H 0.048898 -0.710424 + 1 C -0.558102 0.511228 + 2 C -0.558102 0.511228 + 3 C -0.558102 0.511228 + 4 C -0.558102 0.511228 + 5 H 0.558102 -0.011228 + 6 H 0.558102 -0.011228 + 7 H 0.558102 -0.011228 + 8 H 0.558102 -0.011228 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 @@ -602,30 +585,30 @@ $end 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 -26.2163 XY 0.0000 YY -27.2843 - XZ 0.0000 YZ 0.0000 ZZ -32.1712 + XX -21.0338 XY 0.0000 YY -22.8608 + XZ -0.0000 YZ -0.0000 ZZ -27.3894 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 -600.9897 XXXY 0.0000 XXYY -139.4722 - XYYY -0.0000 YYYY -485.5007 XXXZ -0.0000 - XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 - XXZZ -119.5082 XYZZ -0.0000 YYZZ -98.3995 - XZZZ -0.0000 YZZZ 0.0000 ZZZZ -44.2872 + XXXX -136.9261 XXXY 0.0000 XXYY -33.7027 + XYYY 0.0000 YYYY -118.8734 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -33.1084 XYZZ 0.0000 YYZZ -30.3466 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.5348 ----------------------------------------------------------------- Archival summary: -1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\ThuJan2817:30:152021ThuJan2817:30:152021\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\SunFeb2819:55:422021SunFeb2819:55:422021\0\\#,ProcedureUnspecified,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\\\@ - Total job time: 12681.83s(wall), 12664.59s(cpu) - Thu Jan 28 17:30:15 2021 + Total job time: 13993.35s(wall), 13988.00s(cpu) + Sun Feb 28 19:55:42 2021 ************************************************************* * * diff --git a/SF-TDDFT/cam-b3lyp/q_chem b/SF-TDDFT/cam-b3lyp/q_chem index 66b1d58..d8a908e 100755 --- a/SF-TDDFT/cam-b3lyp/q_chem +++ b/SF-TDDFT/cam-b3lyp/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=cbutadiene #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp index c0dbf34..605e6e9 100644 --- a/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp +++ b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.inp @@ -4,14 +4,14 @@ $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 +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 @@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE diff --git a/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log index 5983778..04d16e4 100644 --- a/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log +++ b/SF-TDDFT/m06-2x/AVQZ/CBD_sf_td_m06_2x_avqz.log @@ -1,7 +1,7 @@ Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp -qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ +qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_24118.0 /mnt/beegfs/tmpdir/qchem24118/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Mon Feb 1 10:23:07 2021 + Q-Chem begins on Mon Mar 1 11:25:42 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem17057// + Scratch files written to /mnt/beegfs/tmpdir/qchem24118// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -97,14 +97,14 @@ $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 +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 @@ -117,7 +117,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE @@ -127,18 +127,18 @@ $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 + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees + Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -149,24 +149,29 @@ $end 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 + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) - H ( 8) 5.828965 + H ( 8) 3.084555 - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees + Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -187,113 +192,420 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -152.4664951920 7.63e-04 - 2 -153.2630429750 7.81e-04 - 3 -153.3457365466 5.16e-04 - 4 -153.4074118416 8.95e-05 - 5 -153.4099422880 2.99e-05 - 6 -153.4108519253 2.59e-05 - 7 -153.4114524168 2.66e-05 - 8 -153.4066969866 2.22e-05 - 9 -153.4053293962 2.06e-05 - 10 -153.4041087979 1.41e-05 - 11 -153.4006592748 5.88e-05 - 12 -153.4014302716 4.99e-05 - 13 -153.4013655578 5.05e-05 - 14 -153.4017146522 4.77e-05 - 15 -153.4017436312 4.79e-05 - 16 -153.4018516696 4.74e-05 - 17 -153.4015287671 5.08e-05 - 18 -153.4014290354 5.07e-05 - 19 -153.4015452554 4.85e-05 - 20 -153.4014296515 4.97e-05 - 21 -153.4015441216 4.70e-05 - 22 -153.4015486811 4.91e-05 - 23 -153.4022707269 3.83e-05 - 24 -153.4023384568 3.83e-05 - 25 -153.4037389501 2.72e-05 - 26 -153.4022731853 2.85e-05 - 27 -153.3997374669 5.09e-05 - 28 -153.3998857016 5.07e-05 - 29 -153.4003091735 4.97e-05 - 30 -153.4002834138 4.94e-05 - 31 -153.3998843985 5.43e-05 - 32 -153.3996944067 5.62e-05 - 33 -153.3995893939 5.72e-05 - 34 -153.3996892292 5.62e-05 - 35 -153.3992408465 6.05e-05 - 36 -153.3993911579 5.91e-05 - 37 -153.3993940987 5.89e-05 - 38 -153.3998599548 5.37e-05 - 39 -153.3998137414 5.44e-05 - 40 -153.3976356338 7.62e-05 - 41 -153.4058531945 6.59e-05 - 42 -153.4010309187 4.30e-05 - 43 -153.4011394040 4.21e-05 - 44 -153.4012547840 3.98e-05 - 45 -153.4012574155 3.98e-05 - 46 -153.4012422436 3.99e-05 - 47 -153.4011065662 4.07e-05 - 48 -153.4014599390 3.89e-05 - 49 -153.4020474150 3.91e-05 - 50 -153.4021360841 3.88e-05 - 51 -153.4021219078 3.86e-05 - 52 -153.4020867932 3.85e-05 - 53 -153.4020614118 3.87e-05 - 54 -153.4016655533 3.93e-05 - 55 -153.4016673067 3.93e-05 - 56 -153.4022233268 4.00e-05 - 57 -153.4020477330 3.77e-05 - 58 -153.4024948719 3.58e-05 - 59 -153.4021188322 3.88e-05 - 60 -153.4022930315 3.80e-05 - 61 -153.4023530092 3.71e-05 - 62 -153.4023274334 3.75e-05 - 63 -153.4034484921 3.24e-05 - 64 -153.4032745420 2.51e-05 - 65 -153.4030991199 2.52e-05 - 66 -153.4022841959 2.92e-05 - 67 -153.4023634565 2.89e-05 - 68 -153.4023600627 2.88e-05 - 69 -153.4026306159 2.68e-05 - 70 -153.4024282360 2.59e-05 - 71 -153.4026339053 2.53e-05 - 72 -153.4014732159 3.33e-05 - 73 -153.4032177386 4.03e-05 - 74 -153.4027865030 3.74e-05 - 75 -153.4031424987 4.15e-05 - 76 -153.4028040513 4.05e-05 - 77 -153.4026099376 4.03e-05 - 78 -153.4039329065 4.54e-05 - 79 -153.4039414897 5.11e-05 - 80 -153.4038875846 5.12e-05 - 81 -153.4038633815 5.11e-05 - 82 -153.4035701306 4.66e-05 - 83 -153.4036181348 4.81e-05 - 84 -153.4038693193 5.16e-05 - 85 -153.4039013693 5.29e-05 - 86 -153.4037709425 4.96e-05 - 87 -153.4031015982 4.63e-05 - 88 -153.4029416579 2.69e-05 - 89 -153.4038610351 2.96e-05 - 90 -153.4027637810 3.05e-05 - 91 -153.4027707344 1.85e-05 - 92 -153.4025493385 1.52e-05 - 93 -153.4012500218 2.07e-05 - 94 -153.4064957349 8.33e-05 - 95 -153.4068556220 9.41e-05 - 96 -153.4062725935 8.67e-05 - 97 -153.4062031878 8.55e-05 - 98 -153.4056959576 7.76e-05 - 99 -153.4053919492 7.25e-05 - 100 -153.4059272578 8.15e-05 -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 -155.7374035506 6.75e-03 + 2 -154.5737501047 6.15e-04 + 3 -154.5901721275 4.76e-04 + 4 -154.6183807346 5.89e-05 + 5 -154.6188477433 8.48e-06 + 6 -154.6188602812 2.56e-06 + 7 -154.6188617397 6.17e-07 + 8 -154.6188618435 1.41e-07 + 9 -154.6188618475 3.10e-08 + 10 -154.6188618477 3.12e-09 + 11 -154.6188618479 4.52e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1397.46s wall 1398.00s + = 2.005281918 + SCF energy in the final basis set = -154.6188618479 + Total energy in the final basis set = -154.6188618479 + 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 0 8 0.002742 0.000606 + 2 0 8 0.000625 0.000139 + 3 0 8 0.001221 0.001036 + 4 1 7 0.000186 0.000119 + 5 4 4 0.000584 0.000413 + 6 5 3 0.000152 0.000080 + 7 6 2 0.000042 0.000022 + 8 6 2 0.000011 0.000004 + 9 8 0 0.000004 0.000001 Roots Converged + --------------------------------------------------- + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.8706 + Total energy for state 1: -154.68760574 au + : 0.0290 + S( 1) --> S( 2) amplitude = -0.1692 alpha + S( 2) --> S( 1) amplitude = 0.9690 alpha + + Excited state 2: excitation energy (eV) = -0.4124 + Total energy for state 2: -154.63401851 au + : 2.0138 + S( 1) --> S( 1) amplitude = 0.6970 alpha + S( 2) --> S( 2) amplitude = -0.6829 alpha + S( 2) --> V( 11) amplitude = 0.1600 alpha + + Excited state 3: excitation energy (eV) = 0.9000 + Total energy for state 3: -154.58578714 au + : 0.0173 + S( 1) --> S( 1) amplitude = 0.7010 alpha + S( 2) --> S( 2) amplitude = 0.6965 alpha + + Excited state 4: excitation energy (eV) = 2.4815 + Total energy for state 4: -154.52766800 au + : 0.0397 + S( 1) --> S( 2) amplitude = -0.9457 alpha + S( 1) --> V( 11) amplitude = 0.1997 alpha + S( 2) --> S( 1) amplitude = -0.1984 alpha + + Excited state 5: excitation energy (eV) = 3.1837 + Total energy for state 5: -154.50186405 au + : 1.0074 + S( 2) --> V( 1) amplitude = 0.9473 alpha + S( 2) --> V( 7) amplitude = -0.1969 alpha + S( 2) --> V( 12) amplitude = 0.2010 alpha + + Excited state 6: excitation energy (eV) = 3.4088 + Total energy for state 6: -154.49359003 au + : 1.0158 + D( 13) --> S( 1) amplitude = -0.8201 + S( 2) --> V( 2) amplitude = 0.4647 alpha + S( 2) --> V( 8) amplitude = -0.2168 alpha + S( 2) --> V( 20) amplitude = -0.1736 alpha + + Excited state 7: excitation energy (eV) = 3.5602 + Total energy for state 7: -154.48802612 au + : 1.0096 + D( 13) --> S( 1) amplitude = 0.5336 + S( 2) --> V( 2) amplitude = 0.7740 alpha + S( 2) --> V( 8) amplitude = -0.2730 alpha + + Excited state 8: excitation energy (eV) = 3.6974 + Total energy for state 8: -154.48298347 au + : 1.0085 + S( 2) --> V( 3) amplitude = 0.9302 alpha + S( 2) --> V( 9) amplitude = -0.3312 alpha + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 5453.88s + System time 0.00s + Wall time 5456.10s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.562 -10.562 -10.561 -10.561 -0.992 -0.782 -0.705 -0.605 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.599 -0.469 -0.468 -0.462 -0.385 -0.277 -0.193 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + -0.003 0.005 0.006 0.024 0.042 0.046 0.055 0.057 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 2 B2g 7 Ag + 0.057 0.063 0.064 0.068 0.083 0.083 0.088 0.089 + 2 B3g 5 B3u 1 Au 5 B2u 6 B3u 6 B2u 4 B1g 8 Ag + 0.099 0.112 0.140 0.150 0.163 0.169 0.179 0.182 + 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u + 0.190 0.192 0.206 0.217 0.218 0.225 0.226 0.232 + 10 Ag 6 B1g 11 Ag 9 B3u 7 B1g 3 B2g 9 B2u 3 B3g + 0.236 0.252 0.255 0.256 0.257 0.262 0.276 0.292 + 4 B1u 4 B2g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 5 B1u + 0.298 0.298 0.300 0.317 0.335 0.335 0.338 0.340 + 10 B2u 11 B3u 13 Ag 14 Ag 12 B3u 9 B1g 4 Au 11 B2u + 0.342 0.357 0.357 0.368 0.373 0.375 0.381 0.399 + 12 B2u 13 B3u 5 Au 5 B3g 5 B2g 13 B2u 10 B1g 6 B1u + 0.410 0.415 0.418 0.427 0.436 0.447 0.459 0.475 + 14 B3u 11 B1g 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u + 0.491 0.500 0.511 0.516 0.541 0.555 0.567 0.573 + 15 B2u 6 B2g 17 Ag 6 B3g 16 B3u 7 B1u 6 Au 8 B1u + 0.583 0.584 0.596 0.601 0.614 0.631 0.643 0.655 + 14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u + 0.656 0.660 0.682 0.689 0.693 0.703 0.709 0.728 + 17 B2u 8 B2g 8 B3g 16 B1g 18 B3u 20 Ag 9 B1u 21 Ag + 0.729 0.757 0.759 0.759 0.762 0.768 0.773 0.807 + 18 B2u 17 B1g 19 B3u 19 B2u 22 Ag 10 B1u 7 Au 8 Au + 0.824 0.833 0.846 0.854 0.873 0.887 0.894 0.894 + 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 10 B3g 11 B1u + 0.896 0.907 0.921 0.943 0.965 0.970 0.978 1.000 + 10 B2g 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag + 1.017 1.017 1.022 1.032 1.036 1.061 1.064 1.064 + 21 B1g 9 Au 25 Ag 23 B3u 23 B2u 24 B3u 10 Au 11 B2g + 1.076 1.087 1.100 1.112 1.130 1.132 1.164 1.174 + 11 B3g 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 11 Au 25 B3u + 1.179 1.183 1.199 1.215 1.232 1.241 1.249 1.286 + 12 B2g 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 24 B1g + 1.287 1.301 1.330 1.347 1.373 1.388 1.388 1.392 + 13 B3g 13 B2g 26 B3u 12 Au 26 B2u 27 B3u 14 B2g 14 B3g + 1.397 1.457 1.477 1.489 1.499 1.502 1.512 1.523 + 27 B2u 25 B1g 29 Ag 15 B1u 28 B3u 13 Au 28 B2u 30 Ag + 1.545 1.565 1.582 1.591 1.612 1.643 1.649 1.662 + 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u + 1.672 1.675 1.700 1.702 1.713 1.738 1.742 1.756 + 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g 31 B2u 31 B3u + 1.761 1.803 1.839 1.863 1.881 1.886 1.888 1.905 + 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 32 B3u 16 B3g 18 B1u + 1.913 1.919 1.928 1.938 1.940 1.946 1.951 1.954 + 17 B3g 33 B3u 17 B2g 35 Ag 15 Au 30 B1g 19 B1u 33 B2u + 1.956 1.971 1.979 1.981 2.025 2.028 2.032 2.042 + 36 Ag 16 Au 37 Ag 31 B1g 20 B1u 32 B1g 18 B3g 38 Ag + 2.066 2.075 2.099 2.104 2.111 2.135 2.140 2.143 + 18 B2g 19 B3g 39 Ag 34 B3u 17 Au 19 B2g 35 B3u 34 B2u + 2.160 2.169 2.215 2.217 2.218 2.234 2.239 2.249 + 21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 40 Ag 33 B1g + 2.251 2.253 2.258 2.273 2.276 2.278 2.282 2.299 + 20 B3g 21 B2g 37 B2u 37 B3u 18 Au 21 B3g 23 B1u 38 B3u + 2.348 2.352 2.373 2.385 2.393 2.405 2.419 2.447 + 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 22 B3g 19 Au 35 B1g + 2.464 2.473 2.501 2.520 2.546 2.549 2.553 2.588 + 39 B3u 24 B1u 40 B2u 20 Au 36 B1g 40 B3u 23 B2g 21 Au + 2.605 2.610 2.621 2.637 2.643 2.648 2.655 2.662 + 23 B3g 42 Ag 41 B3u 43 Ag 37 B1g 25 B1u 41 B2u 22 Au + 2.728 2.736 2.786 2.814 2.841 2.872 2.888 2.896 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au + 2.899 2.919 2.923 2.930 2.942 2.980 2.995 3.019 + 43 B2u 40 B1g 43 B3u 47 Ag 26 B1u 24 B2g 24 B3g 44 B3u + 3.037 3.057 3.146 3.161 3.212 3.239 3.269 3.276 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.291 3.324 3.348 3.350 3.358 3.366 3.369 3.412 + 45 B2u 46 B3u 49 Ag 26 B2g 24 Au 46 B2u 26 B3g 47 B3u + 3.449 3.507 3.516 3.537 3.546 3.601 3.604 3.623 + 43 B1g 27 B2g 47 B2u 27 B3g 25 Au 44 B1g 48 B2u 28 B1u + 3.630 3.666 3.678 3.711 3.722 3.725 3.747 3.762 + 29 B1u 48 B3u 50 Ag 49 B2u 49 B3u 51 Ag 45 B1g 50 B2u + 3.789 3.830 3.860 3.928 3.940 3.952 3.963 4.019 + 26 Au 50 B3u 46 B1g 28 B3g 28 B2g 47 B1g 29 B2g 27 Au + 4.044 4.055 4.069 4.084 4.093 4.161 4.178 4.191 + 29 B3g 52 Ag 48 B1g 51 B2u 51 B3u 30 B1u 53 Ag 28 Au + 4.271 4.299 4.316 4.319 4.337 4.363 4.377 4.510 + 30 B3g 54 Ag 29 Au 49 B1g 30 B2g 52 B2u 52 B3u 53 B2u + 4.577 4.600 4.670 4.681 4.687 4.689 4.866 4.909 + 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 51 B1g 52 B1g + 4.916 5.017 5.044 5.211 5.226 5.241 5.309 5.333 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.397 5.414 5.482 5.532 5.556 5.569 5.661 5.665 + 33 B1u 58 Ag 34 B1u 56 B3u 31 B3g 31 B2g 32 B3g 59 Ag + 5.696 5.703 5.746 5.756 5.808 5.852 5.857 5.878 + 56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 33 B2g + 5.939 5.958 5.990 5.993 5.998 6.002 6.029 6.079 + 36 B1u 33 B3g 34 B2g 61 Ag 32 Au 57 B2u 58 B2u 55 B1g + 6.084 6.106 6.108 6.122 6.158 6.189 6.196 6.224 + 34 B3g 59 B3u 37 B1u 62 Ag 35 B2g 56 B1g 59 B2u 38 B1u + 6.234 6.244 6.262 6.273 6.282 6.313 6.327 6.349 + 60 B2u 33 Au 36 B2g 60 B3u 35 B3g 63 Ag 36 B3g 34 Au + 6.353 6.359 6.394 6.395 6.479 6.480 6.481 6.524 + 57 B1g 39 B1u 61 B3u 37 B2g 61 B2u 64 Ag 37 B3g 62 B3u + 6.547 6.556 6.583 6.610 6.626 6.666 6.678 6.698 + 58 B1g 65 Ag 62 B2u 35 Au 66 Ag 63 B3u 63 B2u 64 B3u + 6.713 6.748 6.759 6.788 6.849 6.890 6.944 6.956 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 36 Au 61 B1g + 7.014 7.022 7.022 7.068 7.072 7.099 7.149 7.208 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.274 7.293 7.316 7.346 7.379 7.419 7.423 7.477 + 66 B3u 65 B2u 38 Au 62 B1g 68 Ag 66 B2u 63 B1g 39 Au + 7.499 7.526 7.620 7.622 7.695 7.700 7.766 7.771 + 67 B2u 41 B2g 67 B3u 69 Ag 42 B1u 68 B2u 40 Au 64 B1g + 7.813 7.876 7.932 7.940 8.014 8.019 8.057 8.108 + 68 B3u 41 B3g 65 B1g 70 Ag 43 B1u 69 B3u 71 Ag 42 B3g + 8.131 8.188 8.190 8.191 8.210 8.286 8.354 8.448 + 42 B2g 41 Au 43 B2g 69 B2u 66 B1g 42 Au 67 B1g 72 Ag + 8.466 8.474 8.519 8.527 8.589 8.651 8.663 8.698 + 70 B3u 70 B2u 43 B3g 68 B1g 71 B3u 44 B1u 71 B2u 69 B1g + 8.726 8.853 8.896 8.902 8.929 8.931 8.964 8.991 + 73 Ag 44 B2g 74 Ag 72 B3u 43 Au 72 B2u 44 B3g 70 B1g + 9.043 9.045 9.080 9.106 9.182 9.227 9.305 9.307 + 73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g 71 B1g 74 B3u + 9.390 9.479 9.515 9.526 9.580 9.616 9.645 9.764 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g 74 B2u 75 B3u + 9.907 9.970 10.012 10.109 10.119 10.194 10.225 10.326 + 46 B2g 46 B3g 75 B2u 76 B3u 76 B2u 74 B1g 77 Ag 78 Ag + 10.514 10.640 10.774 10.780 11.013 11.013 11.089 11.859 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.184 12.710 12.818 13.603 25.030 25.188 25.293 25.514 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-10.559 -10.559 -10.558 -10.558 -0.969 -0.755 -0.681 -0.590 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.585 -0.459 -0.449 -0.382 -0.372 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.078 -0.015 0.004 0.013 0.017 0.033 0.040 0.055 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.059 0.068 0.070 0.073 0.088 0.089 0.090 0.092 + 7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 1 Au + 0.094 0.096 0.126 0.139 0.153 0.154 0.156 0.169 + 6 B3u 6 B2u 5 B1g 7 B3u 7 B2u 8 B3u 2 Au 9 Ag + 0.176 0.188 0.190 0.191 0.204 0.206 0.218 0.219 + 3 B1u 8 B2u 4 B1u 10 Ag 6 B1g 11 Ag 7 B1g 3 B2g + 0.225 0.227 0.233 0.239 0.241 0.258 0.269 0.271 + 3 B3g 9 B3u 9 B2u 4 B3g 4 B2g 8 B1g 12 Ag 10 B3u + 0.282 0.283 0.296 0.297 0.300 0.309 0.329 0.332 + 5 B1u 3 Au 11 B3u 10 B2u 13 Ag 14 Ag 11 B2u 12 B3u + 0.332 0.339 0.340 0.347 0.348 0.356 0.356 0.384 + 4 Au 5 B3g 5 B2g 5 Au 9 B1g 13 B3u 12 B2u 13 B2u + 0.395 0.396 0.401 0.404 0.430 0.431 0.435 0.435 + 10 B1g 11 B1g 6 B1u 14 B3u 15 Ag 12 B1g 13 B1g 14 B2u + 0.456 0.470 0.484 0.487 0.494 0.514 0.547 0.548 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.571 0.575 0.576 0.581 0.591 0.597 0.616 0.630 + 8 B1u 6 Au 7 B3g 7 B2g 14 B1g 18 Ag 15 B1g 19 Ag + 0.641 0.645 0.647 0.649 0.654 0.677 0.685 0.685 + 16 B2u 8 B2g 17 B3u 17 B2u 8 B3g 20 Ag 18 B3u 16 B1g + 0.704 0.706 0.713 0.732 0.738 0.743 0.745 0.755 + 9 B1u 18 B2u 21 Ag 10 B1u 7 Au 19 B2u 19 B3u 22 Ag + 0.760 0.791 0.811 0.820 0.831 0.841 0.849 0.851 + 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g + 0.853 0.855 0.866 0.887 0.893 0.915 0.932 0.933 + 21 B2u 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g + 0.952 0.960 0.998 1.012 1.018 1.021 1.027 1.028 + 22 B2u 9 Au 24 Ag 25 Ag 23 B2u 21 B1g 10 Au 23 B3u + 1.036 1.036 1.053 1.074 1.079 1.103 1.110 1.113 + 11 B2g 11 B3g 24 B3u 12 B1u 24 B2u 11 Au 13 B1u 26 Ag + 1.120 1.130 1.135 1.150 1.178 1.189 1.199 1.201 + 22 B1g 12 B2g 25 B3u 25 B2u 14 B1u 12 B3g 27 Ag 23 B1g + 1.224 1.232 1.252 1.263 1.273 1.317 1.347 1.357 + 28 Ag 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u + 1.372 1.374 1.376 1.416 1.452 1.452 1.462 1.475 + 14 B3g 27 B2u 14 B2g 25 B1g 13 Au 29 Ag 28 B3u 28 B2u + 1.487 1.508 1.525 1.533 1.580 1.582 1.589 1.611 + 15 B1u 30 Ag 14 Au 29 B3u 31 Ag 29 B2u 26 B1g 27 B1g + 1.631 1.637 1.651 1.652 1.685 1.688 1.703 1.705 + 30 B3u 30 B2u 28 B1g 16 B1u 17 B1u 32 Ag 29 B1g 31 B2u + 1.721 1.738 1.745 1.792 1.824 1.860 1.861 1.875 + 15 B2g 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag + 1.887 1.893 1.901 1.904 1.910 1.920 1.930 1.932 + 32 B3u 18 B1u 17 B3g 17 B2g 30 B1g 33 B3u 15 Au 35 Ag + 1.934 1.944 1.947 1.954 1.961 1.963 2.005 2.007 + 19 B1u 36 Ag 31 B1g 33 B2u 37 Ag 16 Au 18 B3g 32 B1g + 2.018 2.035 2.043 2.060 2.062 2.081 2.097 2.114 + 20 B1u 38 Ag 18 B2g 17 Au 19 B3g 34 B3u 39 Ag 34 B2u + 2.133 2.145 2.156 2.162 2.182 2.189 2.214 2.217 + 35 B3u 19 B2g 35 B2u 21 B1u 36 B3u 36 B2u 22 B1u 20 B2g + 2.222 2.231 2.236 2.246 2.247 2.260 2.262 2.272 + 40 Ag 33 B1g 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g + 2.283 2.294 2.309 2.350 2.354 2.375 2.382 2.383 + 18 Au 38 B3u 22 B2g 38 B2u 34 B1g 22 B3g 41 Ag 19 Au + 2.389 2.435 2.451 2.463 2.464 2.497 2.520 2.520 + 39 B2u 35 B1g 39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u + 2.541 2.564 2.570 2.597 2.606 2.616 2.625 2.625 + 36 B1g 21 Au 23 B3g 42 Ag 37 B1g 41 B3u 22 Au 43 Ag + 2.645 2.647 2.700 2.711 2.774 2.814 2.825 2.851 + 25 B1u 41 B2u 38 B1g 44 Ag 39 B1g 42 B3u 45 Ag 42 B2u + 2.864 2.873 2.881 2.911 2.912 2.923 2.940 2.970 + 23 Au 43 B2u 46 Ag 43 B3u 40 B1g 47 Ag 26 B1u 24 B2g + 2.995 3.011 3.017 3.057 3.154 3.161 3.222 3.249 + 24 B3g 44 B3u 41 B1g 44 B2u 45 B3u 25 B2g 27 B1u 48 Ag + 3.269 3.274 3.288 3.340 3.344 3.348 3.369 3.376 + 42 B1g 25 B3g 45 B2u 24 Au 46 B3u 49 Ag 26 B2g 46 B2u + 3.378 3.421 3.441 3.521 3.521 3.536 3.537 3.595 + 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g + 3.607 3.624 3.637 3.679 3.684 3.707 3.718 3.736 + 48 B2u 28 B1u 29 B1u 48 B3u 50 Ag 49 B3u 49 B2u 51 Ag + 3.738 3.761 3.825 3.849 3.862 3.926 3.938 3.950 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 28 B3g 47 B1g + 3.957 4.034 4.042 4.068 4.087 4.102 4.112 4.164 + 29 B2g 29 B3g 27 Au 48 B1g 52 Ag 51 B2u 51 B3u 30 B1u + 4.180 4.198 4.286 4.311 4.324 4.349 4.363 4.379 + 28 Au 53 Ag 30 B3g 29 Au 54 Ag 30 B2g 49 B1g 52 B2u + 4.383 4.533 4.598 4.625 4.677 4.709 4.733 4.743 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 4.866 4.928 4.937 5.031 5.053 5.228 5.298 5.303 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.389 5.404 5.437 5.466 5.563 5.618 5.620 5.651 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.727 5.737 5.762 5.768 5.816 5.833 5.869 5.913 + 32 B3g 59 Ag 56 B2u 32 B2g 31 Au 35 B1u 57 B3u 58 B3u + 5.915 5.934 6.008 6.015 6.054 6.070 6.077 6.079 + 60 Ag 33 B2g 36 B1u 33 B3g 57 B2u 34 B2g 32 Au 61 Ag + 6.102 6.150 6.152 6.188 6.199 6.201 6.213 6.226 + 58 B2u 34 B3g 55 B1g 62 Ag 59 B3u 37 B1u 35 B2g 56 B1g + 6.242 6.258 6.284 6.320 6.323 6.333 6.342 6.357 + 59 B2u 38 B1u 33 Au 60 B3u 36 B2g 60 B2u 35 B3g 34 Au + 6.367 6.371 6.441 6.446 6.451 6.459 6.521 6.536 + 63 Ag 36 B3g 57 B1g 61 B3u 37 B2g 39 B1u 37 B3g 64 Ag + 6.544 6.592 6.594 6.598 6.634 6.676 6.680 6.723 + 61 B2u 65 Ag 62 B3u 58 B1g 62 B2u 35 Au 66 Ag 63 B3u + 6.740 6.792 6.792 6.832 6.840 6.851 6.923 6.984 + 63 B2u 59 B1g 64 B3u 40 B1u 38 B2g 39 B2g 60 B1g 38 B3g + 7.018 7.031 7.073 7.112 7.133 7.162 7.173 7.187 + 36 Au 61 B1g 67 Ag 64 B2u 41 B1u 65 B3u 40 B2g 39 B3g + 7.226 7.310 7.324 7.353 7.405 7.409 7.435 7.487 + 37 Au 40 B3g 66 B3u 65 B2u 68 Ag 38 Au 62 B1g 63 B1g + 7.508 7.540 7.589 7.642 7.652 7.658 7.729 7.770 + 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 7.809 7.835 7.867 7.955 7.962 7.995 8.033 8.065 + 64 B1g 68 B3u 40 Au 41 B3g 70 Ag 65 B1g 43 B1u 69 B3u + 8.071 8.133 8.144 8.225 8.229 8.249 8.274 8.393 + 71 Ag 42 B3g 42 B2g 41 Au 69 B2u 66 B1g 43 B2g 42 Au + 8.408 8.488 8.492 8.514 8.593 8.618 8.628 8.668 + 67 B1g 70 B3u 72 Ag 70 B2u 68 B1g 71 B3u 43 B3g 44 B1u + 8.676 8.719 8.749 8.866 8.932 8.949 8.958 8.962 + 71 B2u 69 B1g 73 Ag 44 B2g 72 B3u 74 Ag 72 B2u 43 Au + 9.000 9.014 9.094 9.126 9.129 9.211 9.254 9.292 + 70 B1g 44 B3g 73 B3u 45 B1u 73 B2u 44 Au 45 B2g 45 B3g + 9.368 9.369 9.433 9.530 9.579 9.608 9.630 9.694 + 71 B1g 74 B3u 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 73 B1g + 9.702 9.804 10.004 10.061 10.067 10.144 10.150 10.222 + 74 B2u 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 74 B1g + 10.254 10.350 10.587 10.694 10.812 10.908 11.057 11.091 + 77 Ag 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 78 B3u 76 B1g + 11.135 11.913 12.297 12.813 12.926 13.684 25.060 25.225 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.330 25.543 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.949916 0.183955 + 2 C -0.949916 0.183955 + 3 C -0.949916 0.183955 + 4 C -0.949916 0.183955 + 5 H 0.949916 0.316045 + 6 H 0.949916 0.316045 + 7 H 0.949916 0.316045 + 8 H 0.949916 0.316045 + -------------------------------------------------------- + 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 -20.9008 XY 0.0000 YY -22.7880 + XZ -0.0000 YZ -0.0000 ZZ -27.4693 + 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 -135.6319 XXXY 0.0000 XXYY -32.9389 + XYYY 0.0000 YYYY -117.8796 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -32.8878 XYZZ 0.0000 YYZZ -30.1874 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2943 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar113:19:592021MonMar113:19:592021\0\\#,ProcedureUnspecified,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\\\@ + + Total job time: 6857.04s(wall), 6854.09s(cpu) + Mon Mar 1 13:19:59 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/m06-2x/q_chem b/SF-TDDFT/m06-2x/q_chem index 0334192..0caf76a 100755 --- a/SF-TDDFT/m06-2x/q_chem +++ b/SF-TDDFT/m06-2x/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-M06-2X #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp b/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp index add2626..94792c1 100644 --- a/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp +++ b/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp @@ -4,14 +4,14 @@ $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 +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 @@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 10 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE diff --git a/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.log b/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.log new file mode 100644 index 0000000..e8b3bdf --- /dev/null +++ b/SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.log @@ -0,0 +1,600 @@ + +Running Job 1 of 1 AVQZ/CBD_sf_td_pbe0_avqz.inp +qchem AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_pbe0_avqz.inp_25288.0 /mnt/beegfs/tmpdir/qchem25288/ + 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 Mon Mar 1 13:20:03 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem25288// + 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-PBE0 +$end + +$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 = PBE0 +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 = 8 +CIS_SINGLETS = TRUE +CIS_TRIPLETS = TRUE +RPA = FALSE +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group D2h NOp = 8 + Largest Abelian Subgroup D2h NOp = 8 + Nuclear Repulsion Energy = 98.83857161 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) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 + H ( 7) + H ( 8) 3.084555 + + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 28.000000 electrons + + ----------------------------------------------------------------------- + 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: 0.2500 Hartree-Fock + 0.7500 PBE + Correlation: 1.0000 PBE + 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 -155.3723397187 6.60e-03 + 2 -154.4466107408 6.89e-04 + 3 -154.4362152866 7.44e-04 + 4 -154.5100410256 4.66e-05 + 5 -154.5102991364 1.09e-05 + 6 -154.5103145934 1.85e-06 + 7 -154.5103155344 5.43e-07 + 8 -154.5103156158 1.57e-07 + 9 -154.5103156217 2.38e-08 + 10 -154.5103156211 2.41e-09 + 11 -154.5103156204 3.22e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1057.26s wall 1058.00s + = 2.006173209 + SCF energy in the final basis set = -154.5103156204 + Total energy in the final basis set = -154.5103156204 + + 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 0 8 0.001443 0.000276 + 2 0 8 0.000136 0.000035 + 3 3 5 0.000020 0.000010 + 4 7 1 0.000016 0.000012 + 5 6 2 0.000102 0.000094 + 6 7 1 0.000017 0.000013 + 7 7 1 0.000004 0.000001 + 8 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-DFT Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -0.5940 + Total energy for state 1: -154.53214416 au + : 0.0127 + S( 2) --> S( 1) amplitude = 0.9942 alpha + + Excited state 2: excitation energy (eV) = 1.0878 + Total energy for state 2: -154.47033869 au + : 2.0015 + S( 1) --> S( 1) amplitude = 0.6599 alpha + S( 2) --> S( 2) amplitude = 0.7453 alpha + + Excited state 3: excitation energy (eV) = 1.7022 + Total energy for state 3: -154.44775956 au + : 0.0209 + S( 1) --> S( 1) amplitude = 0.7486 alpha + S( 2) --> S( 2) amplitude = -0.6604 alpha + + Excited state 4: excitation energy (eV) = 3.4876 + Total energy for state 4: -154.38214915 au + : 0.0192 + S( 1) --> S( 2) amplitude = 0.9895 alpha + + Excited state 5: excitation energy (eV) = 3.7018 + Total energy for state 5: -154.37427535 au + : 1.0066 + S( 2) --> V( 1) amplitude = 0.9905 alpha + + Excited state 6: excitation energy (eV) = 3.9483 + Total energy for state 6: -154.36521654 au + : 1.0066 + S( 2) --> V( 2) amplitude = 0.9630 alpha + S( 2) --> V( 7) amplitude = 0.2282 alpha + + Excited state 7: excitation energy (eV) = 4.0847 + Total energy for state 7: -154.36020478 au + : 1.0067 + S( 2) --> V( 3) amplitude = 0.9826 alpha + S( 2) --> V( 9) amplitude = 0.1749 alpha + + Excited state 8: excitation energy (eV) = 4.1592 + Total energy for state 8: -154.35746898 au + : 1.0108 + D( 13) --> S( 1) amplitude = -0.9906 + + --------------------------------------------------- + SETman timing summary (seconds) + CPU time 4059.82s + System time 0.00s + Wall time 4065.29s + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-10.249 -10.248 -10.248 -10.248 -0.914 -0.713 -0.640 -0.542 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.001 0.011 0.013 0.031 0.037 0.038 0.056 0.058 + 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag + 0.061 0.066 0.067 0.068 0.082 0.084 0.091 0.094 + 5 B3u 2 B2g 2 B3g 5 B2u 8 Ag 4 B1g 6 B3u 6 B2u + 0.103 0.124 0.128 0.150 0.152 0.163 0.173 0.175 + 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u + 0.183 0.185 0.207 0.209 0.212 0.214 0.220 0.220 + 6 B1g 10 Ag 4 B1u 9 B3u 11 Ag 3 B2g 9 B2u 3 B3g + 0.226 0.244 0.251 0.252 0.256 0.263 0.264 0.277 + 7 B1g 8 B1g 4 B3g 10 B3u 4 B2g 3 Au 12 Ag 5 B1u + 0.298 0.311 0.314 0.327 0.328 0.338 0.339 0.347 + 13 Ag 10 B2u 11 B3u 9 B1g 14 Ag 11 B2u 12 B3u 12 B2u + 0.349 0.360 0.362 0.363 0.366 0.373 0.375 0.398 + 4 Au 5 B3g 5 B2g 13 B3u 5 Au 10 B1g 13 B2u 6 B1u + 0.412 0.412 0.437 0.439 0.444 0.446 0.463 0.476 + 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g 16 Ag 15 B3u + 0.489 0.492 0.498 0.511 0.536 0.537 0.555 0.557 + 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 8 B1u 6 Au + 0.570 0.574 0.576 0.602 0.607 0.615 0.633 0.646 + 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 8 B2g + 0.646 0.648 0.665 0.683 0.688 0.692 0.695 0.720 + 17 B3u 17 B2u 8 B3g 16 B1g 20 Ag 9 B1u 18 B3u 18 B2u + 0.720 0.745 0.748 0.749 0.754 0.758 0.759 0.794 + 21 Ag 10 B1u 19 B2u 19 B3u 17 B1g 22 Ag 7 Au 8 Au + 0.814 0.821 0.833 0.839 0.868 0.870 0.872 0.876 + 20 B3u 20 B2u 9 B3g 9 B2g 11 B1u 21 B3u 10 B3g 10 B2g + 0.881 0.888 0.904 0.930 0.953 0.953 0.968 0.992 + 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g 22 B2u 24 Ag + 1.000 1.009 1.019 1.031 1.033 1.033 1.035 1.047 + 9 Au 25 Ag 21 B1g 23 B2u 11 B2g 23 B3u 11 B3g 10 Au + 1.059 1.080 1.083 1.109 1.120 1.134 1.138 1.153 + 24 B3u 12 B1u 24 B2u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g + 1.158 1.167 1.172 1.208 1.209 1.234 1.240 1.251 + 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag 23 B1g 13 B3g + 1.264 1.275 1.310 1.321 1.357 1.372 1.385 1.386 + 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 14 B2g 27 B2u + 1.387 1.438 1.460 1.469 1.473 1.491 1.502 1.516 + 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u 28 B2u 30 Ag + 1.541 1.547 1.566 1.590 1.604 1.636 1.647 1.652 + 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 16 B1u 27 B1g + 1.660 1.670 1.683 1.688 1.713 1.715 1.727 1.740 + 30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 31 B3u + 1.745 1.793 1.828 1.862 1.877 1.878 1.888 1.898 + 15 B3g 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u + 1.903 1.916 1.926 1.929 1.936 1.938 1.944 1.950 + 17 B3g 17 B2g 33 B3u 15 Au 30 B1g 35 Ag 19 B1u 36 Ag + 1.961 1.967 1.968 1.969 2.013 2.015 2.017 2.047 + 33 B2u 31 B1g 16 Au 37 Ag 20 B1u 32 B1g 18 B3g 38 Ag + 2.059 2.060 2.093 2.098 2.100 2.131 2.137 2.137 + 18 B2g 19 B3g 17 Au 34 B3u 39 Ag 35 B3u 19 B2g 34 B2u + 2.147 2.164 2.202 2.207 2.211 2.223 2.246 2.246 + 21 B1u 35 B2u 22 B1u 36 B3u 20 B2g 36 B2u 21 B2g 40 Ag + 2.246 2.251 2.256 2.273 2.274 2.274 2.281 2.299 + 33 B1g 20 B3g 37 B2u 23 B1u 21 B3g 37 B3u 18 Au 38 B3u + 2.345 2.354 2.376 2.377 2.387 2.402 2.407 2.447 + 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g + 2.464 2.482 2.492 2.523 2.537 2.549 2.564 2.585 + 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 36 B1g 21 Au + 2.594 2.612 2.615 2.646 2.646 2.653 2.662 2.666 + 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au + 2.729 2.735 2.795 2.838 2.850 2.873 2.895 2.900 + 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au + 2.908 2.931 2.945 2.956 2.972 3.006 3.016 3.041 + 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u + 3.065 3.086 3.166 3.194 3.241 3.264 3.293 3.304 + 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g + 3.323 3.358 3.372 3.378 3.399 3.401 3.402 3.439 + 45 B2u 46 B3u 49 Ag 26 B2g 26 B3g 46 B2u 24 Au 47 B3u + 3.487 3.536 3.545 3.572 3.573 3.638 3.643 3.666 + 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u + 3.667 3.724 3.725 3.759 3.762 3.766 3.805 3.812 + 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u 45 B1g 50 B2u + 3.832 3.880 3.900 3.984 3.986 3.987 4.020 4.077 + 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au + 4.097 4.105 4.110 4.142 4.153 4.214 4.250 4.252 + 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au + 4.311 4.350 4.376 4.381 4.395 4.420 4.435 4.545 + 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u + 4.632 4.648 4.728 4.762 4.766 4.768 4.938 4.981 + 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g + 4.991 5.101 5.136 5.289 5.345 5.356 5.438 5.469 + 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u + 5.520 5.550 5.603 5.663 5.674 5.694 5.805 5.815 + 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g + 5.831 5.846 5.860 5.875 5.924 5.982 5.998 6.007 + 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 60 Ag 36 B1u + 6.010 6.032 6.057 6.119 6.133 6.138 6.166 6.197 + 33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g + 6.210 6.239 6.247 6.252 6.270 6.292 6.332 6.344 + 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u + 6.368 6.373 6.404 6.407 6.415 6.450 6.490 6.491 + 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g + 6.510 6.525 6.553 6.561 6.603 6.629 6.647 6.676 + 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u + 6.700 6.726 6.738 6.761 6.772 6.805 6.821 6.862 + 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u + 6.884 6.913 6.926 6.962 7.002 7.063 7.104 7.121 + 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au + 7.133 7.190 7.213 7.236 7.250 7.287 7.343 7.388 + 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g + 7.440 7.478 7.501 7.514 7.521 7.582 7.602 7.639 + 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u + 7.691 7.733 7.765 7.781 7.863 7.906 7.954 7.960 + 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u + 7.973 8.095 8.138 8.141 8.213 8.215 8.248 8.318 + 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g + 8.335 8.405 8.411 8.412 8.434 8.511 8.545 8.625 + 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag + 8.674 8.685 8.743 8.766 8.792 8.896 8.906 8.932 + 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g + 8.941 9.106 9.132 9.139 9.145 9.184 9.215 9.226 + 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g + 9.291 9.313 9.324 9.377 9.427 9.469 9.517 9.565 + 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g + 9.599 9.706 9.757 9.789 9.815 9.855 9.875 10.008 + 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u + 10.187 10.257 10.259 10.332 10.344 10.430 10.447 10.611 + 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag + 10.769 10.857 11.005 11.107 11.279 11.308 11.361 12.213 + 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g + 12.383 12.883 13.010 13.763 25.137 25.298 25.404 25.626 + 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-10.241 -10.241 -10.240 -10.240 -0.889 -0.684 -0.615 -0.533 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.523 -0.409 -0.403 -0.334 -0.329 + 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u + -- Virtual -- + -0.103 -0.035 0.006 0.015 0.017 0.034 0.050 0.061 + 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag + 0.066 0.066 0.072 0.076 0.081 0.086 0.087 0.087 + 5 B3u 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g + 0.094 0.097 0.130 0.134 0.135 0.158 0.160 0.173 + 6 B3u 6 B2u 5 B1g 2 Au 7 B3u 8 B3u 9 Ag 7 B2u + 0.181 0.184 0.188 0.191 0.213 0.217 0.221 0.223 + 8 B2u 3 B1u 10 Ag 6 B1g 9 B3u 11 Ag 4 B1u 9 B2u + 0.226 0.235 0.236 0.249 0.261 0.261 0.264 0.270 + 3 B2g 7 B1g 3 B3g 8 B1g 10 B3u 4 B3g 4 B2g 12 Ag + 0.285 0.291 0.302 0.317 0.318 0.334 0.338 0.349 + 3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u + 0.350 0.354 0.360 0.369 0.371 0.374 0.375 0.381 + 11 B2u 12 B2u 4 Au 13 B3u 5 B3g 5 B2g 5 Au 10 B1g + 0.387 0.412 0.419 0.422 0.444 0.446 0.452 0.454 + 13 B2u 6 B1u 14 B3u 11 B1g 15 Ag 14 B2u 12 B1g 13 B1g + 0.467 0.484 0.497 0.501 0.516 0.534 0.541 0.557 + 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u + 0.574 0.578 0.582 0.585 0.588 0.610 0.614 0.624 + 8 B1u 6 Au 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u + 0.641 0.652 0.652 0.658 0.675 0.691 0.700 0.704 + 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 9 B1u + 0.708 0.725 0.732 0.753 0.753 0.757 0.759 0.765 + 18 B3u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 17 B1g + 0.770 0.802 0.821 0.828 0.847 0.854 0.876 0.882 + 7 Au 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g + 0.883 0.886 0.887 0.898 0.916 0.938 0.960 0.960 + 11 B1u 10 B2g 21 B2u 23 Ag 18 B1g 19 B1g 22 B3u 20 B1g + 0.974 0.997 1.012 1.015 1.024 1.038 1.038 1.059 + 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B3u 23 B2u 11 B2g + 1.060 1.065 1.068 1.089 1.099 1.113 1.130 1.140 + 10 Au 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g + 1.154 1.167 1.172 1.181 1.193 1.217 1.221 1.245 + 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 28 Ag + 1.249 1.268 1.283 1.284 1.321 1.329 1.370 1.381 + 23 B1g 13 B3g 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u + 1.392 1.397 1.398 1.457 1.469 1.487 1.493 1.497 + 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 15 B1u 28 B3u + 1.507 1.522 1.547 1.560 1.572 1.598 1.608 1.647 + 28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u + 1.656 1.660 1.667 1.676 1.696 1.697 1.718 1.729 + 27 B1g 16 B1u 30 B3u 28 B1g 32 Ag 17 B1u 29 B1g 15 B2g + 1.736 1.749 1.753 1.805 1.842 1.863 1.886 1.889 + 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g + 1.890 1.908 1.919 1.924 1.930 1.943 1.944 1.946 + 32 B3u 18 B1u 17 B3g 17 B2g 33 B3u 35 Ag 15 Au 30 B1g + 1.955 1.963 1.966 1.973 1.979 1.982 2.021 2.030 + 19 B1u 36 Ag 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g + 2.037 2.050 2.077 2.085 2.105 2.108 2.118 2.141 + 20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u + 2.156 2.163 2.163 2.176 2.216 2.219 2.232 2.236 + 34 B2u 21 B1u 19 B2g 35 B2u 36 B3u 22 B1u 36 B2u 20 B2g + 2.256 2.263 2.266 2.266 2.275 2.286 2.289 2.297 + 33 B1g 40 Ag 37 B2u 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g + 2.307 2.315 2.360 2.362 2.389 2.392 2.402 2.420 + 38 B3u 18 Au 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au + 2.428 2.470 2.474 2.497 2.509 2.540 2.554 2.566 + 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u + 2.574 2.609 2.610 2.623 2.628 2.653 2.661 2.668 + 36 B1g 23 B3g 21 Au 42 Ag 41 B3u 37 B1g 43 Ag 25 B1u + 2.669 2.687 2.741 2.748 2.802 2.844 2.869 2.883 + 41 B2u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u + 2.902 2.917 2.917 2.939 2.953 2.974 2.979 3.019 + 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g + 3.028 3.055 3.073 3.103 3.181 3.203 3.264 3.273 + 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag + 3.310 3.329 3.335 3.364 3.380 3.406 3.409 3.417 + 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au + 3.419 3.451 3.501 3.561 3.568 3.589 3.600 3.648 + 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u + 3.651 3.678 3.680 3.731 3.733 3.764 3.769 3.781 + 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 51 Ag 49 B2u 49 B3u + 3.824 3.827 3.864 3.889 3.910 4.001 4.002 4.007 + 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 47 B1g 28 B2g 28 B3g + 4.041 4.102 4.113 4.117 4.123 4.147 4.158 4.231 + 29 B2g 27 Au 29 B3g 52 Ag 48 B1g 51 B3u 51 B2u 30 B1u + 4.259 4.269 4.329 4.358 4.398 4.401 4.401 4.423 + 53 Ag 28 Au 30 B3g 54 Ag 30 B2g 49 B1g 29 Au 52 B2u + 4.439 4.551 4.637 4.655 4.745 4.777 4.785 4.788 + 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u + 4.944 4.992 4.999 5.111 5.140 5.296 5.371 5.374 + 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag + 5.468 5.486 5.538 5.565 5.634 5.685 5.702 5.727 + 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g + 5.819 5.842 5.851 5.873 5.885 5.905 5.935 6.005 + 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u + 6.008 6.032 6.037 6.075 6.107 6.147 6.158 6.161 + 60 Ag 33 B2g 36 B1u 33 B3g 34 B2g 57 B2u 32 Au 61 Ag + 6.192 6.225 6.232 6.264 6.274 6.276 6.303 6.309 + 58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g + 6.355 6.364 6.382 6.393 6.423 6.427 6.432 6.465 + 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag + 6.507 6.511 6.531 6.538 6.564 6.574 6.622 6.652 + 36 B3g 57 B1g 34 Au 39 B1u 61 B3u 37 B2g 64 Ag 61 B2u + 6.659 6.695 6.710 6.733 6.755 6.769 6.794 6.826 + 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u + 6.833 6.878 6.908 6.939 6.945 6.985 7.021 7.088 + 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g + 7.132 7.139 7.152 7.220 7.237 7.264 7.277 7.291 + 61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u + 7.365 7.419 7.444 7.488 7.510 7.524 7.539 7.605 + 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g + 7.612 7.642 7.717 7.761 7.770 7.787 7.865 7.921 + 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u + 7.960 7.961 7.995 8.110 8.139 8.150 8.216 8.220 + 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u + 8.247 8.324 8.340 8.407 8.421 8.430 8.438 8.534 + 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au + 8.549 8.630 8.678 8.686 8.752 8.787 8.793 8.896 + 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u + 8.906 8.933 8.942 9.107 9.136 9.142 9.146 9.192 + 71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au + 9.216 9.232 9.295 9.317 9.326 9.391 9.431 9.472 + 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g + 9.523 9.569 9.599 9.711 9.762 9.801 9.814 9.858 + 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u + 9.879 10.006 10.199 10.258 10.271 10.333 10.345 10.433 + 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag + 10.446 10.610 10.771 10.858 11.009 11.121 11.281 11.309 + 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u + 11.362 12.213 12.383 12.883 13.010 13.763 25.148 25.308 + 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u + 25.414 25.638 + 79 B1g 80 B3u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.704380 0.492411 + 2 C -0.704380 0.492411 + 3 C -0.704380 0.492411 + 4 C -0.704380 0.492411 + 5 H 0.704380 0.007589 + 6 H 0.704380 0.007589 + 7 H 0.704380 0.007589 + 8 H 0.704380 0.007589 + -------------------------------------------------------- + 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 -20.7696 XY 0.0000 YY -22.6124 + XZ -0.0000 YZ -0.0000 ZZ -27.2028 + 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 -134.7183 XXXY -0.0000 XXYY -32.7242 + XYYY -0.0000 YYYY -116.9317 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -32.6162 XYZZ -0.0000 YYZZ -29.8638 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.5447 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar114:45:292021MonMar114:45:292021\0\\#,ProcedureUnspecified,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\\\@ + + Total job time: 5126.52s(wall), 5119.85s(cpu) + Mon Mar 1 14:45:29 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/SF-TDDFT/pbe0/q_chem b/SF-TDDFT/pbe0/q_chem index ec5e33e..9e425b1 100755 --- a/SF-TDDFT/pbe0/q_chem +++ b/SF-TDDFT/pbe0/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=cbutadiene #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp index c95b9df..ca2f638 100644 --- a/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp +++ b/SF-TDDFT/wB97X-V/AVQZ/CBD_sf_td_wB97X_V_avqz.inp @@ -4,14 +4,14 @@ $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 +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 @@ -24,7 +24,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE 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 624df0e..236b008 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 @@ -1,7 +1,7 @@ Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp -qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0 -/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ +qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry @@ -73,12 +73,12 @@ qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_20134.0 /mnt/beegfs/tmpdir/qchem20134/ 0 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ - Q-Chem begins on Mon Feb 1 14:11:29 2021 + Q-Chem begins on Mon Mar 1 14:45:34 2021 Host: 0 - Scratch files written to /mnt/beegfs/tmpdir/qchem20134// + Scratch files written to /mnt/beegfs/tmpdir/qchem26169// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 @@ -97,14 +97,14 @@ $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 +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 @@ -117,7 +117,7 @@ MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE -CIS_N_ROOTS = 20 +CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE @@ -127,18 +127,18 @@ $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 + 1 C 0.7824854600 0.6720800100 -0.0000000000 + 2 C -0.7824854600 0.6720800100 0.0000000000 + 3 C 0.7824854600 -0.6720800100 -0.0000000000 + 4 C -0.7824854600 -0.6720800100 0.0000000000 + 5 H 1.5422776500 1.4340412300 -0.0000000000 + 6 H -1.5422776500 1.4340412300 0.0000000000 + 7 H 1.5422776500 -1.4340412300 -0.0000000000 + 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 - Nuclear Repulsion Energy = 52.30311973 hartrees + Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 basis functions @@ -149,24 +149,29 @@ $end 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 + C ( 2) 1.564971 + C ( 3) 1.344160 2.062983 + C ( 4) 2.062983 1.344160 1.564971 + H ( 5) 1.076043 2.446448 2.238980 3.136920 + H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 + H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 + H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) - H ( 8) 5.828965 + H ( 8) 3.084555 - A cutoff of 1.0D-12 yielded 7720 shell pairs - There are 105568 function pairs ( 171016 Cartesian) - Smallest overlap matrix eigenvalue = 3.74E-05 + A cutoff of 1.0D-12 yielded 9126 shell pairs + There are 126486 function pairs ( 204852 Cartesian) + Smallest overlap matrix eigenvalue = 6.08E-07 + Linear dependence detected in AO basis + Tighter screening thresholds may be required for diffuse basis sets + Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues + Number of orthogonalized atomic orbitals = 503 + Maximum deviation from orthogonality = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000080 hartrees + Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons @@ -201,514 +206,27 @@ $end --------------------------------------- Cycle Energy DIIS error --------------------------------------- - 1 -152.1606870568 7.85e-04 - 2 -153.2166323213 8.33e-04 - 3 -153.3761845711 2.93e-04 - 4 -153.3950369679 5.25e-05 - 5 -153.3962364848 2.26e-05 - 6 -153.3967113828 1.61e-05 - 7 -153.3970938325 1.66e-05 - 8 -153.3964598718 1.47e-05 - 9 -153.3949170644 7.43e-06 - 10 -153.3947405698 3.35e-06 - 11 -153.3947307297 1.57e-06 - 12 -153.3947350151 8.68e-07 - 13 -153.3947370740 4.36e-07 - 14 -153.3947374299 2.33e-07 - 15 -153.3947375804 9.00e-08 - 16 -153.3947376002 1.86e-08 - 17 -153.3947376005 5.50e-09 - 18 -153.3947376005 1.85e-09 - 19 -153.3947376005 6.12e-10 Convergence criterion met + 1 -155.8022879116 6.57e-03 + 2 -154.6176807875 4.39e-04 + 3 -154.6362910906 2.62e-04 + 4 -154.6444949900 4.11e-05 + 5 -154.6447800416 4.80e-06 + 6 -154.6447864571 1.53e-06 + 7 -154.6447872935 4.37e-07 + 8 -154.6447873698 8.92e-08 + 9 -154.6447873759 1.70e-08 + 10 -154.6447873744 3.60e-09 + 11 -154.6447873720 8.46e-10 Convergence criterion met --------------------------------------- - SCF time: CPU 1573.39s wall 1575.00s - = 2.103454771 - SCF energy in the final basis set = -153.3947376005 - Total energy in the final basis set = -153.3947376005 + SCF time: CPU 1376.50s wall 1379.00s + = 2.005317353 + SCF energy in the final basis set = -154.6447873720 + Total energy in the final basis set = -154.6447873720 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 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. * - * * - ************************************************************* - - + 1 0 8 0.002515 0.000438 + 2 0 8 0.000871 0.000165 diff --git a/SF-TDDFT/wB97X-V/q_chem b/SF-TDDFT/wB97X-V/q_chem index 3710318..6818cef 100755 --- a/SF-TDDFT/wB97X-V/q_chem +++ b/SF-TDDFT/wB97X-V/q_chem @@ -1,7 +1,7 @@ #!/bin/bash #SBATCH --job-name=SF-wB97-V #SBATCH --nodes=1 -#SBATCH -n 8 +#SBATCH -n 16 #SBATCH -p q-chem #g09 cbutadiene_opt.com diff --git a/SF-TDDFT/wB97X-V/slurm-1152205.out b/SF-TDDFT/wB97X-V/slurm-1152205.out deleted file mode 100644 index 2eaab37..0000000 --- a/SF-TDDFT/wB97X-V/slurm-1152205.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/SF-TDDFT/wB97X-V -input file: AVQZ/CBD_sf_td_wB97X_V_avqz.inp -output file: AVQZ/CBD_sf_td_wB97X_V_avqz.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: qchem20134 -QCSCRATCH: /mnt/beegfs/tmpdir -QCLOCALSCR: -QCTMPDIR: /mnt/beegfs/tmpdir -QCFILEPREF: /mnt/beegfs/tmpdir/qchem20134 -QCSAVEDIR: -workdirs: /mnt/beegfs/tmpdir/qchem20134 -workdir0: /mnt/beegfs/tmpdir/qchem20134 -partmpdirs = -# -# parallel setting -# - invalid QCMPI (seq) option -QCRSH: ssh -QCMPI: seq -QCMPIRUN: -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