Gaussian 16 GINC-G4NODER16 ROOT TEXT ES64L-G16RevB.01 7-Jul-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 12 12 (5D, 7F) TZVP RB3LYP TZVP FOpt #p optfreq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp 114.9921 0 1 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Se0/rB:;;;;;;;;;;;/rC:9.8259,8.7107,3.7116;8.9312,9.3338,3.6804;10.5387,9.1586,4.4051;10.4395,8.5897,2.321;11.3193,7.9409,2.3653;9.7248,8.1084,1.6468;10.8353,9.9557,1.7601;9.9682,10.6166,1.6764;11.5712,10.4496,2.4005;11.2745,9.8565,.7649;8.8724,7.4434,5.542;9.3553,7.0317,4.3496; g16 /aplic/Gaussian/g16b01_iqtc09/g16/l1.exe "/scratch/2834184.1.iqtc09.q/Gau-11188.inp" -scrdir="/scratch/2834184.1.iqtc09.q/" chk=SeHalkyl.chk mem=16GB nprocshared=8 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm pop=full cphf= 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 TEXT 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 1 12 1 1 1 1 80 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 79.9165205 0 1 1 0 1 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 4 4 4 7 7 7 11 2 3 4 12 5 6 7 8 9 10 12 1.0907 1.0908 1.5248 1.8567 1.094 1.094 1.5287 1.0934 1.0934 1.0924 1.3507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 12 3 4 12 4 12 12 5 6 7 6 7 7 8 9 10 9 10 10 11 108.6386 110.4448 108.58 110.4506 108.5753 110.097 109.4976 109.5104 111.5843 106.8206 109.6684 109.6414 111.2801 111.2859 110.9262 107.7893 107.6931 107.6968 96.794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 2 2 3 3 3 12 12 12 2 3 4 1 1 1 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 12 12 12 7 7 7 7 7 7 7 7 7 5 6 7 5 6 7 5 6 7 11 11 11 8 9 10 8 9 10 8 9 10 -178.5124 -61.6959 59.8832 61.2863 178.1028 -60.3181 -58.612 58.2045 179.7836 -59.352 58.5958 179.624 -60.1927 60.0471 179.9314 178.3018 -61.4584 58.426 61.3104 -178.4498 -58.5655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 141 RedAO= T EigKep= 3.97D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Berny optimization. local minimum Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00437 0.01735 0.03679 0.04689 0.04921 0.05167 0.05505 0.05529 0.08149 0.10229 0.12072 0.13851 0.15714 0.16000 0.16009 0.16386 0.19962 0.21683 0.22765 0.26487 0.29316 0.30674 0.34354 0.34372 0.34424 0.34435 0.34607 0.34726 0.34772 -4.42343743e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.05870 2.05869 2.87896 3.77391 2.06741 2.06743 2.89040 2.06611 2.06612 2.06468 2.78111 1.90350 1.93876 1.87763 1.93867 1.87751 1.92569 1.91352 1.91372 1.94578 1.86384 1.91267 1.91250 1.94162 1.94155 1.93631 1.88136 1.88014 1.88017 1.66249 -3.10219 -1.06120 1.05986 1.05899 3.09998 -1.06215 -1.02150 1.01949 3.14055 -1.02972 1.01876 3.13602 -1.04913 1.04865 3.14135 3.11243 -1.07298 1.01972 1.07264 -3.11277 -1.02007 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00000 -0.00000 -0.00001 -0.00028 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00038 0.00027 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00005 -0.00086 0.00016 0.00002 -0.00012 0.00002 -0.00011 0.00001 0.00010 0.00010 -0.00012 0.00007 -0.00008 -0.00006 -0.00001 -0.00001 -0.00022 0.00008 0.00008 0.00009 -0.00030 0.00008 0.00028 0.00019 -0.00016 0.00004 -0.00005 -0.00005 0.00015 0.00006 0.00003 0.00011 0.00007 -0.00003 0.00006 0.00002 -0.00003 0.00006 0.00002 -0.00003 0.00006 0.00002 0.00008 0.00007 0.00029 -0.00024 0.00003 0.00002 0.00035 -0.00002 -0.00002 0.00003 -0.00044 -0.00016 0.00007 -0.00014 0.00007 -0.00013 0.00027 0.00016 0.00014 0.00021 -0.00023 -0.00015 -0.00015 0.00002 0.00001 0.00012 -0.00008 -0.00004 -0.00004 0.00011 0.00006 -0.00005 -0.00000 0.00016 0.00006 0.00010 0.00011 -0.00000 0.00004 0.00042 0.00009 0.00026 0.00008 -0.00000 0.00003 -0.00016 -0.00024 -0.00020 0.00029 0.00022 0.00025 0.00003 0.00003 -0.00009 0.00002 0.00004 0.00003 0.00028 -0.00001 -0.00001 -0.00002 -0.00130 0.00001 0.00009 -0.00026 0.00009 -0.00024 0.00029 0.00026 0.00024 0.00010 -0.00016 -0.00023 -0.00021 0.00001 -0.00000 -0.00010 0.00000 0.00004 0.00005 -0.00019 0.00014 0.00023 0.00018 0.00000 0.00010 0.00005 0.00006 0.00015 0.00010 0.00045 0.00020 0.00033 0.00005 0.00006 0.00005 -0.00019 -0.00018 -0.00018 0.00026 0.00028 0.00027 2.05874 2.05872 2.87887 3.77394 2.06745 2.06746 2.89068 2.06610 2.06611 2.06466 2.77982 1.90351 1.93885 1.87737 1.93876 1.87728 1.92597 1.91378 1.91396 1.94588 1.86368 1.91244 1.91228 1.94163 1.94155 1.93621 1.88136 1.88018 1.88021 1.66230 -3.10206 -1.06097 1.06004 1.05899 3.10008 -1.06210 -1.02145 1.01964 3.14065 -1.02927 1.01895 3.13635 -1.04908 1.04871 3.14140 3.11224 -1.07316 1.01953 1.07291 -3.11249 -1.01980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000042 0.000923 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.206409e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 4 4 4 7 7 7 11 2 3 4 12 5 6 7 8 9 10 12 1.0894 1.0894 1.5235 1.9971 1.094 1.094 1.5295 1.0933 1.0933 1.0926 1.4717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 12 3 4 12 4 12 12 5 6 7 6 7 7 8 9 10 9 10 10 11 109.0627 111.0827 107.58 111.0775 107.5736 110.3337 109.6367 109.6482 111.485 106.7903 109.5879 109.5781 111.2468 111.2424 110.9424 107.7939 107.7241 107.7256 95.2537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 2 3 3 3 12 12 12 2 3 4 1 1 1 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 12 12 12 7 7 7 7 7 7 7 7 5 6 7 5 6 7 5 6 7 11 11 11 8 9 10 8 9 10 8 9 -177.7426 -60.8024 60.7253 60.6755 177.6157 -60.8566 -58.5279 58.4123 179.94 -58.9986 58.3705 179.6808 -60.1105 60.0832 179.9859 178.3291 -61.4773 58.4254 61.4579 -178.3485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0065531448 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 114.9921 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Se0/rB:;;;;;;;;;;;/rC:9.8259,8.7107,3.7116;8.9312,9.3339,3.6804;10.5387,9.1586,4.4051;10.4395,8.5897,2.321;11.3193,7.9409,2.3653;9.7249,8.1084,1.6468;10.8353,9.9557,1.7601;9.9682,10.6166,1.6764;11.5712,10.4496,2.4005;11.2745,9.8564,.7649;8.8724,7.4434,5.542;9.3553,7.0317,4.3496; 0.000000 1.090746 0.000000 1.090752 1.771987 0.000000 1.524849 2.162599 2.162677 0.000000 2.153038 3.061496 2.500637 1.094001 0.000000 2.153210 2.503390 3.061607 1.094013 1.756810 0.000000 2.525329 2.774797 2.778331 1.528738 2.158630 2.158296 0.000000 2.791961 2.595568 3.145957 2.178490 3.075537 2.520109 1.093391 0.000000 2.790906 3.138868 2.598312 2.178559 2.521534 3.075374 1.093388 1.766775 0.000000 3.477730 3.776795 3.778828 2.173291 2.496486 2.496957 1.092366 1.764867 1.764906 0.000000 2.421828 2.653829 2.647843 3.760961 4.040591 4.042419 4.946390 5.119859 5.117595 5.866297 0.000000 1.856705 2.434675 2.434615 2.778161 2.936224 2.932711 4.176743 4.513664 4.515654 4.951009 1.350747 0.000000 23.6974244 1.7084459 1.6423498 -10.18917 -10.17271 -10.15997 -7.79871 -5.74482 -5.74044 -5.73216 -2.09950 -2.09813 -2.09104 -2.08756 -2.08668 -0.80953 -0.73620 -0.64468 -0.58508 -0.47424 -0.43889 -0.42543 -0.40021 -0.35841 -0.34235 -0.33918 -0.31523 -0.22260 0.01752 0.04771 0.05980 0.08425 0.08659 0.09804 0.12561 0.12846 0.14094 0.14284 0.18009 0.20086 0.22425 0.23124 0.23630 0.25132 0.25644 0.28455 0.28507 0.30957 0.32210 0.38444 0.39295 0.42344 0.42364 0.44063 0.45355 0.46286 0.46666 0.48488 0.50276 0.51986 0.55127 0.59002 0.61045 0.63386 0.67966 0.69339 0.82873 0.88263 1.11426 1.14434 1.24488 1.26160 1.27022 1.29281 1.29970 1.33948 1.34036 1.36941 1.38868 1.39875 1.43772 1.46228 1.46383 1.49219 1.52849 1.54461 1.59779 1.61897 1.63762 1.68062 1.72042 1.74344 1.78339 1.79075 1.79463 1.82750 1.84497 1.86219 1.90881 1.95601 1.97388 1.99883 2.12639 2.16251 2.17619 2.20350 2.27355 2.31841 2.34459 2.40537 2.43166 2.46711 2.48474 2.52611 2.54034 2.55159 2.60624 2.62929 2.65607 2.67176 2.69577 2.70785 2.70866 2.71612 2.77055 2.84838 2.95372 3.09397 3.16258 3.29723 3.33531 3.33546 3.37034 3.40854 3.40966 6.67473 21.93777 22.03202 22.05429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -453.87060 -58.05822 -52.11084 -52.10961 -52.10753 -10.18917 -10.17271 -10.15997 -7.79871 -5.74482 -5.74044 -5.73216 -2.09950 -2.09813 -2.09104 -2.08756 -2.08668 -0.80953 -0.73620 -0.64468 -0.58508 -0.47424 -0.43889 -0.42543 -0.40021 -0.35841 -0.34235 -0.33918 -0.31523 -0.22260 0.01752 0.04771 0.05980 0.08425 0.08659 0.09804 0.12561 0.12846 0.14094 0.14284 0.18009 0.20086 0.22425 0.23124 0.23630 0.25132 0.25644 0.28455 0.28507 0.30957 0.32210 0.38444 0.39295 0.42344 0.42364 0.44063 0.45355 0.46286 0.46666 0.48488 0.50276 0.51986 0.55127 0.59002 0.61045 0.63386 0.67966 0.69339 0.82873 0.88263 1.11426 1.14434 1.24488 1.26160 1.27022 1.29281 1.29970 1.33948 1.34036 1.36941 1.38868 1.39875 1.43772 1.46228 1.46383 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1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|2 H 1S|2S|3S|4PX|4PY|4PZ|3 H 1S|2S|3S|4PX|4PY|4PZ|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|5 H 1S|2S|3S|4PX|4PY|4PZ|6 H 1S|2S|3S|4PX|4PY|4PZ|7 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|8 H 1S|2S|3S|4PX|4PY|4PZ|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 Se 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12D 0|12D+1|12D-1|12D+2|12D-2|13D 0|13D+1|13D-1|13D+2|13D-2|14D 0|14D+1|14D-1|14D+2|14D-2 0.85364 1.11811 0.53222 0.62564 0.04508 0.46387 0.40823 0.45200 0.48118 0.46147 0.45809 0.14367 0.08620 0.10114 0.00828 0.00828 0.00690 0.00516 0.01000 0.27932 0.46205 0.10115 0.01035 0.00689 0.00388 0.27930 0.46206 0.10104 0.00790 0.00548 0.00775 0.85334 1.11840 0.53825 0.55461 0.12695 0.45621 0.44646 0.43651 0.45242 0.44652 0.41822 0.14202 0.09523 0.08414 0.00911 0.00864 0.00732 0.00487 0.01040 0.28002 0.47252 0.10595 0.00982 0.00717 0.00400 0.28001 0.47262 0.10598 0.00791 0.00571 0.00738 0.85339 1.11844 0.54122 0.53613 0.21702 0.45417 0.44087 0.45408 0.44705 0.42336 0.44588 0.14832 0.09079 0.16264 0.00658 0.00619 0.00499 0.00410 0.00951 0.27835 0.47781 0.10672 0.00982 0.00753 0.00440 0.27835 0.47784 0.10682 0.00835 0.00609 0.00730 0.27822 0.47628 0.09136 0.00593 0.00420 0.01183 0.26655 0.55516 0.11924 0.00964 0.00497 0.01509 1.99957 2.00445 1.16309 0.77905 1.04352 0.84864 1.99880 1.99868 1.99868 1.97574 1.97257 1.97231 0.43145 0.36289 0.35502 0.84388 0.61859 0.59371 0.53658 0.26066 0.23275 1.78230 1.78252 1.78189 1.78324 1.78303 0.21383 0.21172 0.21371 0.21167 0.21101 0.02120 0.01364 0.02256 0.02060 0.01886 0.2320 1.7981 -0.0672 1.8142 -36.1014 -12.6454 -37.9530 19.2432 -1.4916 6.4467 -7.2015 16.2545 -9.0531 19.2432 -1.4916 6.4467 -1136.3644 -665.5855 -384.1893 -117.5279 -123.7446 -162.0191 -387.4208 -283.1817 -34.2540 58.0847 -23037.0390 -13161.2807 -2951.8488 -7637.7392 -4344.1708 -6643.0658 -2013.8431 -3815.8335 -2904.2495 -3832.7203 -4510.1575 -2713.8775 -558.7840 -353.7847 -2907.3152 0 0 0 0 0 0 0 0 0 0 0 0 114.9921 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Se0/rB:;;;;;;;;;;;/rC:9.8357,8.7267,3.6915;8.9331,9.3364,3.6691;10.5433,9.1642,4.3949;10.4489,8.6043,2.3022;11.329,7.9559,2.3447;9.7351,8.1244,1.6261;10.8456,9.9714,1.7425;9.9788,10.6327,1.6607;11.5819,10.4634,2.3837;11.2843,9.8733,.7467;8.8113,7.418,5.6739;9.3294,6.9248,4.3878; 0.000000 1.089419 0.000000 1.089410 1.774510 0.000000 1.523481 2.168381 2.168309 0.000000 2.153629 3.065994 2.506153 1.094027 0.000000 2.153783 2.507220 3.066025 1.094038 1.756507 0.000000 2.523368 2.787909 2.788866 1.529532 2.158322 2.158206 0.000000 2.788765 2.609123 3.154466 2.178738 3.075090 2.520321 1.093340 0.000000 2.788487 3.152555 2.609887 2.178685 2.520523 3.074978 1.093343 1.766749 0.000000 3.476299 3.789026 3.789580 2.174358 2.496353 2.496337 1.092582 1.765349 1.765369 0.000000 2.586972 2.777472 2.772233 3.931616 4.208644 4.211621 5.110203 5.272893 5.270383 6.035058 0.000000 1.997067 2.547423 2.547325 2.902366 3.039135 3.038222 4.310225 4.648371 4.648921 5.076701 1.471701 0.000000 23.0505864 1.5880092 1.5280125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 141 RedAO= T EigKep= 4.12D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 12 MxSgA2= 12. 1 9.12872107e-02 7.07411936e-01 -2.64288156e-02 1 2 3 4 5 6 7 8 9 10 11 12 6 1 1 6 1 1 6 1 1 1 1 34 0.009963964 0.038377287 -0.012812575 0.001611760 0.002783868 -0.001182095 0.000334828 0.002905310 -0.001779095 0.001253121 0.004288194 -0.001765031 0.000200370 -0.000132313 -0.000191533 -0.000027062 -0.000114077 -0.000290891 0.000369259 -0.000473333 -0.000930783 -0.000019257 -0.000115222 0.000094246 -0.000060925 -0.000123046 0.000071308 0.000113808 0.000243303 -0.000199510 -0.024087506 0.020126355 0.059344258 0.010347639 -0.067766327 -0.040358300 0.067766327 0.018722783 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) Closed 1 1 1 -2520.77623586515 -2520.77623808953 -0.000002224384 -2520.77623810920 -0.000000019666 -2520.77623817791 -0.000000068708 -2520.77623818166 -0.000000003751 -2520.77623818182 -0.000000000165 -2520.77623818183 -0.000000000007 -2520.77623818181 0.000000000024 -2520.77623818 8 2.516366007705e+03 -6.507156492112e+03 1.224676629632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2097322915 LenY= 2097300865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -453.878468 -58.064151 -52.117087 -52.115987 -52.113415 -10.197183 -10.173374 -10.161251 -7.802535 -5.748365 -5.744616 -5.735487 -2.102472 -2.101799 -2.094178 -2.091200 -2.089773 -0.798650 -0.720159 -0.643053 -0.585498 -0.472309 -0.427076 -0.419955 -0.398271 -0.358135 -0.342693 -0.338958 -0.309526 -0.225543 -0.000704 0.028328 0.050175 0.083832 0.088437 0.094669 0.125464 0.126559 0.142287 0.144652 0.180826 0.198650 0.221322 0.223355 0.229403 0.250330 0.253701 0.283161 0.286582 0.302942 0.316292 0.374169 0.390837 0.419677 0.425545 0.438982 0.447673 0.462437 0.462823 0.482475 0.501664 0.524693 0.538707 0.580787 0.609639 0.623673 0.652455 0.679526 0.784003 0.859298 1.105237 1.138442 1.247577 1.269716 1.272871 1.287253 1.300127 1.333062 1.336343 1.364591 1.380375 1.391224 1.425754 1.460728 1.468982 1.484196 1.540963 1.543505 1.566312 1.593623 1.622823 1.667444 1.703759 1.739581 1.784069 1.787668 1.790356 1.821106 1.842804 1.845203 1.883664 1.921501 1.957863 1.977709 2.106889 2.141013 2.156514 2.200655 2.275489 2.318353 2.320498 2.398464 2.417098 2.480193 2.481170 2.530097 2.542589 2.543678 2.601913 2.610600 2.645636 2.663440 2.678405 2.695954 2.701293 2.727739 2.761369 2.862791 2.902127 3.085686 3.150710 3.287246 3.327889 3.332508 3.365628 3.405619 3.406099 6.588265 21.927751 22.030012 22.052976 561.253137 110.022137 109.131597 109.133863 109.138644 15.942653 15.940161 15.939169 25.642901 23.634984 23.642086 23.659074 19.111349 19.134940 19.154682 19.161808 19.157869 1.448484 2.004311 2.109412 1.398669 0.898690 1.136306 1.341853 1.044541 1.426448 1.498878 1.079159 1.924586 2.070612 1.422366 1.489557 0.765157 0.609245 0.599557 0.705663 0.607852 0.697250 0.664511 0.779988 0.895405 0.891435 1.056496 1.217841 0.844107 1.027468 0.905204 0.920195 1.185093 1.040800 1.006531 1.416315 1.278707 1.247531 1.211981 1.533074 1.711923 1.747863 1.682978 1.822564 1.812638 1.794450 1.895815 1.663716 1.342724 2.090045 2.221458 2.306387 2.648378 3.321695 2.437297 2.327373 2.799491 2.416732 3.149668 2.712293 2.661937 3.012309 3.166438 3.184143 3.403771 4.000070 4.816067 2.692856 4.167742 3.476758 4.260077 2.208199 3.019269 5.539391 3.543893 4.487438 3.375738 2.679198 2.996950 3.327891 3.353180 3.452642 3.280854 3.831353 3.475730 3.610563 4.135714 3.166193 3.577824 3.613335 3.558500 3.360493 3.315211 3.941783 3.621485 4.346570 4.700673 4.438326 3.803027 7.677572 4.670464 4.461860 5.349821 5.786947 5.474771 6.169186 5.317497 5.433921 6.163476 6.028238 7.458381 4.909591 8.805129 4.340206 4.783180 4.595933 4.591777 4.650372 4.729763 4.702799 4.693798 34.763052 55.489250 55.576509 55.624410 2.516366007705D+03 PT347S Fri Jul 7 13:14:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H C H H H H Se -0.269145 0.136351 0.136479 -0.209616 0.120517 0.120389 -0.364718 0.115374 0.115246 0.132174 0.029363 -0.062413 -0.00000 -10.19718 -10.17337 -10.16125 -7.80254 -5.74837 -5.74462 -5.73549 -2.10247 -2.10180 -2.09418 -2.09120 -2.08977 -0.79865 -0.72016 -0.64305 -0.58550 -0.47231 -0.42708 -0.41995 -0.39827 -0.35814 -0.34269 -0.33896 -0.30953 -0.22554 -0.00070 0.02833 0.05018 0.08383 0.08844 0.09467 0.12546 0.12656 0.14229 0.14465 0.18083 0.19865 0.22132 0.22336 0.22940 0.25033 0.25370 0.28316 0.28658 0.30294 0.31629 0.37417 0.39084 0.41968 0.42555 0.43898 0.44767 0.46244 0.46282 0.48247 0.50166 0.52469 0.53871 0.58079 0.60964 0.62367 0.65245 0.67953 0.78400 0.85930 1.10524 1.13844 1.24758 1.26972 1.27287 1.28725 1.30013 1.33306 1.33634 1.36459 1.38038 1.39122 1.42575 1.46073 1.46898 1.48420 1.54096 1.54351 1.56631 1.59362 1.62282 1.66744 1.70376 1.73958 1.78407 1.78767 1.79036 1.82111 1.84280 1.84520 1.88366 1.92150 1.95786 1.97771 2.10689 2.14101 2.15651 2.20065 2.27549 2.31835 2.32050 2.39846 2.41710 2.48019 2.48117 2.53010 2.54259 2.54368 2.60191 2.61060 2.64564 2.66344 2.67840 2.69595 2.70129 2.72774 2.76137 2.86279 2.90213 3.08569 3.15071 3.28725 3.32789 3.33251 3.36563 3.40562 3.40610 6.58826 21.92775 22.03001 22.05298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -453.87847 -58.06415 -52.11709 -52.11599 -52.11342 -10.19718 -10.17337 -10.16125 -7.80254 -5.74837 -5.74462 -5.73549 -2.10247 -2.10180 -2.09418 -2.09120 -2.08977 -0.79865 -0.72016 -0.64305 -0.58550 -0.47231 -0.42708 -0.41995 -0.39827 -0.35814 -0.34269 -0.33896 -0.30953 -0.22554 -0.00070 0.02833 0.05018 0.08383 0.08844 0.09467 0.12546 0.12656 0.14229 0.14465 0.18083 0.19865 0.22132 0.22336 0.22940 0.25033 0.25370 0.28316 0.28658 0.30294 0.31629 0.37417 0.39084 0.41968 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69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 1 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|2 H 1S|2S|3S|4PX|4PY|4PZ|3 H 1S|2S|3S|4PX|4PY|4PZ|4 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|5 H 1S|2S|3S|4PX|4PY|4PZ|6 H 1S|2S|3S|4PX|4PY|4PZ|7 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|8 H 1S|2S|3S|4PX|4PY|4PZ|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 Se 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12D 0|12D+1|12D-1|12D+2|12D-2|13D 0|13D+1|13D-1|13D+2|13D-2|14D 0|14D+1|14D-1|14D+2|14D-2 0.85382 1.11805 0.53522 0.63433 0.04843 0.46416 0.37815 0.44927 0.46946 0.44699 0.44702 0.14645 0.10188 0.10620 0.00790 0.00819 0.00592 0.00389 0.00884 0.27912 0.46332 0.09722 0.01067 0.00678 0.00395 0.27911 0.46333 0.09720 0.00794 0.00542 0.00804 0.85333 1.11843 0.53830 0.55360 0.13092 0.45643 0.44597 0.43683 0.45308 0.44528 0.41959 0.14390 0.09180 0.08581 0.00917 0.00868 0.00724 0.00492 0.01027 0.28000 0.47281 0.10383 0.00984 0.00716 0.00396 0.28000 0.47289 0.10381 0.00792 0.00569 0.00735 0.85339 1.11844 0.54117 0.53673 0.21826 0.45430 0.44059 0.45369 0.44753 0.42334 0.44640 0.14836 0.09090 0.16335 0.00656 0.00619 0.00498 0.00410 0.00951 0.27832 0.47745 0.10648 0.00981 0.00753 0.00438 0.27832 0.47746 0.10651 0.00834 0.00607 0.00730 0.27795 0.47582 0.09076 0.00592 0.00419 0.01185 0.23563 0.53685 0.15263 0.00722 0.00409 0.01278 1.99957 2.00443 1.16393 0.77859 1.05554 0.88167 1.99880 1.99867 1.99868 1.97572 1.97204 1.97177 0.42632 0.33842 0.33298 0.84631 0.63393 0.61023 0.54911 0.27832 0.24644 1.78297 1.78329 1.78268 1.78372 1.78357 0.21195 0.21047 0.21212 0.21021 0.20991 0.02030 0.01346 0.02180 0.01916 0.01641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H C H H H H Se -0.234150 0.138942 0.138958 -0.213538 0.122398 0.122337 -0.367777 0.116025 0.115980 0.133501 0.050800 -0.123476 -0.00000 1.20766902e-01 7.20048307e-01 -9.36411852e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3070 1.8302 -0.2380 1.8709 -34.9103 -12.0031 -39.3344 20.1810 -2.9691 5.2499 -6.1611 16.7462 -10.5851 20.1810 -2.9691 5.2499 -1121.2380 -651.0718 -394.4478 -105.4830 -108.6515 -176.3511 -400.3080 -291.4276 -43.0792 48.0080 -22854.5364 -12905.0725 -3038.0763 -7426.3638 -4490.0016 -6449.6073 -2054.6854 -3910.6468 -2952.1171 -3649.6499 -4642.4285 -2770.8000 -645.1808 -423.1131 -2983.9465 0 -2520.7762382 2.104E-9 7.268E-5 -4.5806059,12.4503801,-7.8697742,15.0040435,-2.2074638,3.9031481 C01 [X(C3H8Se1)] 0.1207669 0.7200483 -0.0936412 0.000015187 -0.000031297 -0.000040066 -0.000013859 0.000000552 0.000016246 0.000008538 -0.000007003 0.000017536 -0.000051637 -0.000040503 0.000093619 0.000009447 -0.000004072 -0.000032533 0.000006830 0.000002870 -0.000027261 0.000026651 0.000062824 -0.000039420 0.000004477 0.000002029 0.000005529 -0.000000304 -0.000004561 -0.000001009 -0.000005712 -0.000007777 0.000004388 0.000098325 -0.000085636 -0.000249290 -0.000097944 0.000112574 0.000252259 114.9921 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Se0/rB:;;;;;;;;;;;/rC:9.8357,8.7267,3.6915;8.9331,9.3364,3.6691;10.5433,9.1642,4.3949;10.4489,8.6043,2.3022;11.329,7.9559,2.3447;9.7351,8.1244,1.6261;10.8456,9.9714,1.7425;9.9788,10.6327,1.6607;11.5819,10.4634,2.3837;11.2843,9.8733,.7467;8.8113,7.418,5.6739;9.3294,6.9248,4.3878; Gaussian 16 GINC-G4NODER16 ROOT TEXT ES64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 114.9921 AuxInfo=1/0/N:1;4;7;12;2;3;5;6;8;9;10;11/rA:12nC0H0H0C0H0H0C0H0H0H0H0Se0/rB:;;;;;;;;;;;/rC:9.8357,8.7267,3.6915;8.9331,9.3364,3.6691;10.5433,9.1642,4.3949;10.4489,8.6043,2.3022;11.329,7.9559,2.3447;9.7351,8.1244,1.6261;10.8456,9.9714,1.7425;9.9788,10.6327,1.6607;11.5819,10.4634,2.3837;11.2843,9.8733,.7467;8.8113,7.418,5.6739;9.3294,6.9248,4.3878; TEXT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 1 12 1 1 1 1 80 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 79.9165205 0 1 1 0 1 1 0 1 1 1 1 0 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 24.8200000 (Enter /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe) Structure from the checkpoint file: "SeHalkyl.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 4 4 4 7 7 7 11 2 3 4 12 5 6 7 8 9 10 12 1.0894 1.0894 1.5235 1.9971 1.094 1.094 1.5295 1.0933 1.0933 1.0926 1.4717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 8 8 9 1 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 12 3 4 12 4 12 12 5 6 7 6 7 7 8 9 10 9 10 10 11 109.0627 111.0827 107.58 111.0775 107.5736 110.3337 109.6367 109.6482 111.485 106.7903 109.5879 109.5781 111.2468 111.2424 110.9424 107.7939 107.7241 107.7256 95.2537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 2 2 3 3 3 12 12 12 2 3 4 1 1 1 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 12 12 12 7 7 7 7 7 7 7 7 7 5 6 7 5 6 7 5 6 7 11 11 11 8 9 10 8 9 10 8 9 10 -177.7426 -60.8024 60.7253 60.6755 177.6157 -60.8566 -58.5279 58.4123 179.94 -58.9986 58.3705 179.6808 -60.1105 60.0832 179.9859 178.3291 -61.4773 58.4254 61.4579 -178.3485 -58.4458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00149 0.00233 0.00325 0.03742 0.03914 0.04165 0.04543 0.04595 0.04633 0.07140 0.08374 0.10071 0.12214 0.13089 0.13328 0.13992 0.15767 0.16060 0.19127 0.21682 0.23203 0.28376 0.30468 0.32528 0.33068 0.33220 0.33652 0.33680 0.34201 0.34445 Angle between quadratic step and forces= 71.81 degrees. 1 2 3 0.00086945 0.00000134 0.00000000 0.00000142 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.05870 2.05869 2.87896 3.77391 2.06741 2.06743 2.89040 2.06611 2.06612 2.06468 2.78111 1.90350 1.93876 1.87763 1.93867 1.87751 1.92569 1.91352 1.91372 1.94578 1.86384 1.91267 1.91250 1.94162 1.94155 1.93631 1.88136 1.88014 1.88017 1.66249 -3.10219 -1.06120 1.05986 1.05899 3.09998 -1.06215 -1.02150 1.01949 3.14055 -1.02972 1.01876 3.13602 -1.04913 1.04865 3.14135 3.11243 -1.07298 1.01972 1.07264 -3.11277 -1.02007 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00000 -0.00000 -0.00001 -0.00028 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00018 -0.00009 0.00005 0.00002 0.00030 -0.00001 -0.00002 -0.00003 -0.00130 -0.00005 0.00006 -0.00026 0.00005 -0.00016 0.00034 0.00029 0.00022 0.00007 -0.00016 -0.00026 -0.00017 -0.00001 -0.00001 -0.00015 0.00002 0.00007 0.00008 -0.00024 0.00041 0.00051 0.00049 0.00040 0.00051 0.00049 0.00034 0.00045 0.00043 0.00294 0.00266 0.00283 0.00012 0.00013 0.00013 -0.00012 -0.00010 -0.00010 0.00032 0.00034 0.00034 0.00004 0.00004 -0.00018 -0.00009 0.00005 0.00002 0.00030 -0.00001 -0.00002 -0.00003 -0.00130 -0.00005 0.00006 -0.00026 0.00005 -0.00016 0.00034 0.00029 0.00022 0.00007 -0.00016 -0.00026 -0.00017 -0.00001 -0.00001 -0.00015 0.00002 0.00007 0.00008 -0.00024 0.00041 0.00051 0.00049 0.00040 0.00051 0.00049 0.00034 0.00045 0.00043 0.00294 0.00266 0.00283 0.00012 0.00013 0.00013 -0.00012 -0.00010 -0.00010 0.00032 0.00034 0.00034 2.05874 2.05873 2.87879 3.77382 2.06746 2.06745 2.89069 2.06610 2.06610 2.06465 2.77981 1.90345 1.93882 1.87736 1.93872 1.87736 1.92603 1.91381 1.91394 1.94585 1.86368 1.91241 1.91233 1.94161 1.94154 1.93616 1.88138 1.88021 1.88025 1.66225 -3.10178 -1.06069 1.06035 1.05939 3.10049 -1.06166 -1.02116 1.01993 3.14097 -1.02678 1.02142 3.13885 -1.04901 1.04878 3.14148 3.11231 -1.07308 1.01961 1.07297 -3.11243 -1.01973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000042 0.003595 0.000869 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.507040e-07 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0067341692 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.089419 0.000000 1.089410 1.774510 0.000000 1.523481 2.168381 2.168309 0.000000 2.153629 3.065994 2.506153 1.094027 0.000000 2.153783 2.507220 3.066025 1.094038 1.756507 0.000000 2.523368 2.787909 2.788866 1.529532 2.158322 2.158206 0.000000 2.788765 2.609123 3.154466 2.178738 3.075090 2.520321 1.093340 0.000000 2.788487 3.152555 2.609887 2.178685 2.520523 3.074978 1.093343 1.766749 0.000000 3.476299 3.789026 3.789580 2.174358 2.496353 2.496337 1.092582 1.765349 1.765369 0.000000 2.586972 2.777472 2.772233 3.931616 4.208644 4.211621 5.110203 5.272893 5.270383 6.035058 0.000000 1.997067 2.547423 2.547325 2.902366 3.039135 3.038222 4.310225 4.648371 4.648921 5.076701 1.471701 0.000000 23.0505864 1.5880092 1.5280125 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 141 RedAO= T EigKep= 4.12D-04 NBF= 141 NBsUse= 141 1.00D-06 EigRej= -1.00D+00 NBFU= 141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -2520.77623818183 -2520.77623818 1 2.516366004883e+03 -6.507156496859e+03 1.224676637201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2097322915 LenY= 2097300865 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-07 RMS, and 1.0D-06 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3584 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=57881040. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10011 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.54D-13 2.56D-08 XBig12= 5.27D+01 3.23D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.54D-13 2.56D-08 XBig12= 4.65D+00 6.50D-01. 36 vectors produced by pass 2 Test12= 8.54D-13 2.56D-08 XBig12= 1.66D-01 7.18D-02. 36 vectors produced by pass 3 Test12= 8.54D-13 2.56D-08 XBig12= 8.41D-04 4.02D-03. 30 vectors produced by pass 4 Test12= 8.54D-13 2.56D-08 XBig12= 1.34D-06 2.21D-04. 6 vectors produced by pass 5 Test12= 8.54D-13 2.56D-08 XBig12= 1.28D-09 7.43D-06. 3 vectors produced by pass 6 Test12= 8.54D-13 2.56D-08 XBig12= 1.50D-12 3.34D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 183 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.12 Bohr**3. 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-0.00101 -0.55281 0.07949 -0.48194 -0.09775 -0.56459 0.37869 -0.10187 -0.54243 0.02668 -0.15237 0.17540 0.08585 0.06765 0.09754 -0.05029 -0.03568 0.07558 0.02266 -0.01123 -0.01591 1 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 2 H 1S 2S 3S 4PX 4PY 4PZ 3 H 1S 2S 3S 4PX 4PY 4PZ 4 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 5 H 1S 2S 3S 4PX 4PY 4PZ 6 H 1S 2S 3S 4PX 4PY 4PZ 7 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 8 H 1S 2S 3S 4PX 4PY 4PZ 9 H 1S 2S 3S 4PX 4PY 4PZ 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 Se 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12D 0 12D+1 12D-1 12D+2 12D-2 13D 0 13D+1 13D-1 13D+2 13D-2 14D 0 14D+1 14D-1 14D+2 14D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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0.00790 0.00819 0.00592 0.00389 0.00884 0.27912 0.46332 0.09722 0.01067 0.00678 0.00395 0.27911 0.46333 0.09720 0.00794 0.00542 0.00804 0.85333 1.11843 0.53830 0.55360 0.13092 0.45643 0.44597 0.43683 0.45308 0.44528 0.41959 0.14390 0.09180 0.08581 0.00917 0.00868 0.00724 0.00492 0.01027 0.28000 0.47281 0.10383 0.00984 0.00716 0.00396 0.28000 0.47289 0.10381 0.00792 0.00569 0.00735 0.85339 1.11844 0.54117 0.53673 0.21826 0.45430 0.44059 0.45369 0.44753 0.42334 0.44640 0.14836 0.09090 0.16335 0.00656 0.00619 0.00498 0.00410 0.00951 0.27832 0.47745 0.10648 0.00981 0.00753 0.00438 0.27832 0.47746 0.10651 0.00834 0.00607 0.00730 0.27795 0.47582 0.09076 0.00592 0.00419 0.01185 0.23563 0.53685 0.15263 0.00722 0.00409 0.01278 1.99957 2.00443 1.16393 0.77859 1.05554 0.88167 1.99880 1.99867 1.99868 1.97572 1.97204 1.97177 0.42632 0.33842 0.33298 0.84631 0.63393 0.61023 0.54911 0.27832 0.24644 1.78297 1.78329 1.78268 1.78372 1.78357 0.21195 0.21047 0.21212 0.21021 0.20991 0.02030 0.01346 0.02180 0.01916 0.01641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H C H H H H Se -0.234150 0.138942 0.138958 -0.213537 0.122398 0.122337 -0.367777 0.116025 0.115980 0.133501 0.050800 -0.123476 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 12 C C C Se 0.043750 0.031197 -0.002271 -0.072676 -0.00000 1.20767009e-01 7.20048305e-01 -9.36414049e-02 6.01671205e+01 7.77727447e+00 7.91746449e+01 -9.75355619e+00 -1.15025382e+01 7.40201927e+01 0.0147 0.0169 0.0186 4.5686 14.8351 24.3174 100.3806 149.5152 203.6046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.3488 149.4183 203.5846 249.3491 305.3379 640.4466 757.7492 761.7449 865.0613 921.1832 1039.9340 1045.5713 1121.9278 1245.9754 1247.8488 1333.5629 1376.1490 1420.7032 1487.4554 1494.5627 1498.7629 1508.4538 2400.8019 3024.4556 3027.6588 3055.5419 3069.6926 3088.5665 3091.7829 3127.5878 2.0902 1.1319 3.4358 1.0933 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