Gaussian 09 GINC-KIMIK2080 CBGUSER 000290386 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.29250319999977 0 1 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5078.inp" -scrdir="/scratch/" chk=000290386.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290386 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 32 32 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 3 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 19 20 21 21 21 23 23 23 4 5 7 11 17 21 20 22 9 26 14 17 27 19 17 22 12 13 15 24 16 25 19 20 18 28 18 29 31 30 22 23 32 33 34 35 36 1.4355 1.4446 1.768 1.7137 1.7651 1.8298 1.3292 1.2042 1.3415 1.0323 1.4168 1.4047 1.0235 1.3084 1.3071 1.4373 1.4012 1.4001 1.3963 1.0968 1.3977 1.0956 1.475 1.3654 1.4003 1.0898 1.399 1.09 1.0918 1.0993 1.4903 1.5099 1.1096 1.1094 1.0993 1.0995 1.1017 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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 7 17 1 1 9 14 14 17 7 17 1 1 12 11 11 15 11 11 16 8 8 19 12 12 18 13 13 18 2 2 8 15 15 16 9 9 14 3 3 14 2 2 2 23 23 32 6 6 10 21 21 21 34 34 35 1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 5 7 11 7 11 11 21 9 26 26 17 27 27 19 22 12 13 13 15 24 24 16 25 25 19 20 20 18 28 28 18 29 29 8 10 10 16 31 31 14 30 30 14 22 22 23 32 33 32 33 33 10 20 20 34 35 36 35 36 36 120.9001 107.8814 111.1513 100.2155 110.7817 103.9285 102.9602 114.4115 122.4254 122.7918 118.1004 119.2456 122.6107 122.0249 121.5708 119.6928 120.2118 120.0949 119.9621 120.1485 119.8886 119.9418 120.2689 119.7893 117.9706 118.0176 123.9976 119.878 120.039 120.0829 119.8892 119.9761 120.1346 114.1025 120.8698 125.0273 120.2336 119.8653 119.901 118.0766 127.0489 114.8657 120.3135 115.5727 124.1126 105.527 109.795 109.822 112.7581 112.8122 106.1467 121.4279 125.4046 113.1674 112.8272 112.7848 110.2948 107.5988 106.492 106.4484 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|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|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 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 5 5 11 11 4 4 5 5 7 7 21 21 17 17 17 1 26 17 17 27 27 14 14 27 27 7 7 22 22 17 17 1 1 13 13 1 1 12 12 11 11 24 24 11 11 25 25 8 8 20 20 8 8 19 19 12 12 28 28 13 13 29 29 3 3 14 14 2 2 2 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 17 17 21 21 21 9 9 14 14 14 14 17 17 17 17 19 19 17 17 22 22 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 23 9 26 9 26 9 26 12 13 12 13 12 13 8 10 23 32 33 19 19 19 20 19 20 2 10 2 10 14 30 2 8 6 20 15 24 15 24 16 25 16 25 18 28 18 28 18 29 18 29 9 30 9 30 3 22 3 22 16 31 16 31 15 31 15 31 6 10 6 10 34 35 36 34 35 36 34 35 36 -53.5785 119.6033 179.0888 -7.7294 64.4978 -122.3204 -145.5775 34.156 -8.204 171.5295 98.6274 -81.6391 178.6593 -1.1028 -179.5171 -57.7338 58.6201 175.5629 2.4092 179.3507 0.6615 -2.9784 178.3324 179.4933 -0.7561 1.9059 -178.3435 178.8824 0.0271 -179.8651 0.4001 179.8904 0.0204 179.8304 0.1776 0.0966 -179.5562 -179.8917 0.0415 -0.1593 179.7739 0.0737 -179.9564 179.7275 -0.3026 0.0513 -179.8389 -179.8822 0.2275 41.2203 -139.7867 -140.1755 38.8176 -179.8732 -0.2854 1.5232 -178.889 -0.1821 179.823 179.8481 -0.1468 0.1194 -179.8857 -179.9905 0.0043 -0.3223 179.5416 -179.9278 -0.0639 -61.1244 61.058 179.9253 179.027 -58.7906 60.0767 58.7876 -179.0301 -60.1628 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|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|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|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 3.00e-01 1.00e-07 1.00e-06 185 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75211 LenC2= 11873 LenP2D= 35804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00284 0.00410 0.00633 0.00782 0.00889 0.01123 0.01250 0.01550 0.01666 0.01693 0.01873 0.02021 0.02076 0.02093 0.02103 0.02106 0.02110 0.02112 0.02115 0.02121 0.02218 0.02285 0.02738 0.03350 0.04839 0.05183 0.05373 0.05537 0.05731 0.05906 0.06034 0.10166 0.11016 0.11312 0.12753 0.13033 0.13603 0.15827 0.15871 0.15917 0.15991 0.16000 0.16001 0.16002 0.16010 0.16031 0.16058 0.17534 0.20700 0.21310 0.21823 0.22009 0.22020 0.22561 0.23238 0.23582 0.23937 0.24192 0.24827 0.24969 0.25005 0.25024 0.25079 0.25139 0.25281 0.26408 0.28391 0.29682 0.31374 0.32649 0.32704 0.33086 0.33554 0.33747 0.33784 0.33853 0.34044 0.34181 0.34619 0.34812 0.34839 0.35812 0.38693 0.41464 0.41944 0.41969 0.43254 0.43805 0.44226 0.45600 0.45754 0.46001 0.46676 0.50325 0.52760 0.57339 0.63373 0.65656 0.67771 0.99921 1.01555 RFO step: Lambda=-6.20466766D-08. 1 2 0.00132774 0.00000077 0.00000047 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.06423 3.07198 3.69944 3.55354 3.44723 3.59954 2.64258 2.38209 2.53602 1.97133 2.64511 2.62601 1.94167 2.49827 2.49054 2.70721 2.65336 2.65293 2.67171 2.06835 2.67246 2.06808 2.75284 2.61767 2.67489 2.06847 2.67377 2.06843 2.06939 2.07674 2.79454 2.89639 2.07930 2.07915 2.08687 2.08683 2.08881 2.16607 1.89222 1.89907 1.75629 1.91996 1.78882 1.72939 1.97600 1.85393 2.12431 2.08881 2.04019 2.15401 2.16297 2.12014 2.05482 2.05322 2.17497 2.04441 2.11065 2.12792 2.04492 2.10867 2.12937 2.05403 2.05254 2.17659 2.09801 2.08653 2.09864 2.09749 2.08665 2.09904 1.99678 2.12122 2.16518 2.10650 2.08813 2.08854 2.04360 2.17542 2.06399 2.06502 2.06670 2.15147 1.89731 1.85896 1.85882 1.97397 1.97577 1.89195 2.13878 2.15624 1.98816 1.95187 1.95266 1.90065 1.89350 1.88142 1.88113 -0.35621 2.01913 -2.65290 -0.27757 1.65005 -2.25780 -2.79201 0.33016 -0.36646 2.75572 1.48991 -1.67111 3.12320 -0.02168 3.11742 -1.03352 0.98310 2.77815 0.53556 -3.14132 0.00832 0.01974 -3.11380 3.12995 -0.00826 -0.03245 3.11253 3.11986 -0.00090 -3.13998 -0.00200 -3.13537 0.01062 3.12959 0.00904 0.00890 -3.11165 -3.13121 -0.01188 -0.01051 3.10883 0.00117 -3.13759 3.12149 -0.01727 0.00205 3.14086 -3.11700 0.02181 0.06880 -3.09225 -3.08147 0.04067 -3.13798 0.00104 0.01228 -3.13189 -0.00906 3.14073 3.12968 -0.00371 0.00738 3.14077 -3.13141 0.00198 -0.00836 3.12879 3.13581 -0.01023 -1.06711 1.06117 3.13869 -3.12792 -0.99964 1.07788 0.99463 3.12291 -1.08276 0.00002 0.00012 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 -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 0.00007 0.00017 0.00005 -0.00017 0.00005 -0.00002 0.00000 0.00004 0.00021 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 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-0.00003 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00023 -0.00014 -0.00031 -0.00022 -0.00016 -0.00014 -0.00016 -0.00013 -0.00011 -0.00013 -0.00019 -0.00018 -0.00020 3.06430 3.07221 3.69966 3.55332 3.44728 3.59955 2.64259 2.38214 2.53620 1.97133 2.64516 2.62601 1.94166 2.49833 2.49051 2.70711 2.65335 2.65293 2.67171 2.06835 2.67244 2.06807 2.75283 2.61767 2.67486 2.06846 2.67376 2.06843 2.06938 2.07671 2.79452 2.89639 2.07932 2.07914 2.08684 2.08681 2.08880 2.16607 1.89225 1.89914 1.75606 1.91979 1.78921 1.72943 1.97603 1.85390 2.12432 2.08878 2.04021 2.15403 2.16279 2.12015 2.05470 2.05335 2.17495 2.04443 2.11060 2.12796 2.04492 2.10872 2.12932 2.05404 2.05251 2.17661 2.09800 2.08654 2.09865 2.09750 2.08666 2.09902 1.99677 2.12121 2.16520 2.10650 2.08813 2.08852 2.04360 2.17549 2.06392 2.06500 2.06669 2.15149 1.89727 1.85898 1.85879 1.97392 1.97581 1.89201 2.13880 2.15623 1.98815 1.95184 1.95269 1.90063 1.89352 1.88144 1.88111 -0.35620 2.01915 -2.65276 -0.27741 1.65032 -2.25751 -2.79067 0.33137 -0.36521 2.75684 1.49101 -1.67013 3.12293 -0.02193 3.11632 -1.03470 0.98199 2.77806 0.53547 -3.14103 0.00861 0.01951 -3.11404 3.12964 -0.00859 -0.03219 3.11277 3.12002 -0.00080 -3.13995 -0.00195 -3.13508 0.01082 3.12943 0.00884 0.00888 -3.11171 -3.13106 -0.01180 -0.01049 3.10877 0.00116 -3.13758 3.12153 -0.01721 0.00207 3.14087 -3.11691 0.02189 0.06860 -3.09240 -3.08167 0.04052 -3.13808 0.00102 0.01218 -3.13191 -0.00902 3.14076 3.12969 -0.00370 0.00735 3.14074 -3.13144 0.00196 -0.00859 3.12865 3.13551 -0.01044 -1.06727 1.06103 3.13853 -3.12804 -0.99975 1.07775 0.99444 3.12273 -1.08295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000015 0.004861 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.832508e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 3 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 19 20 21 21 21 23 23 23 4 5 7 11 17 21 20 22 9 26 14 17 27 19 17 22 12 13 15 24 16 25 19 20 18 28 18 29 31 30 22 23 32 33 34 35 36 1.6215 1.6256 1.9577 1.8805 1.8242 1.9048 1.3984 1.2606 1.342 1.0432 1.3997 1.3896 1.0275 1.322 1.3179 1.4326 1.4041 1.4039 1.4138 1.0945 1.4142 1.0944 1.4567 1.3852 1.4155 1.0946 1.4149 1.0946 1.0951 1.099 1.4788 1.5327 1.1003 1.1002 1.1043 1.1043 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 7 17 1 1 9 14 14 17 7 17 1 1 12 11 11 15 11 11 16 8 8 19 12 12 18 13 13 18 2 2 8 15 15 16 9 9 14 3 3 14 2 2 2 23 23 32 6 6 10 21 21 21 34 34 35 1 1 1 1 1 1 2 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 5 7 11 7 11 11 21 9 26 26 17 27 27 19 22 12 13 13 15 24 24 16 25 25 19 20 20 18 28 28 18 29 29 8 10 10 16 31 31 14 30 30 14 22 22 23 32 33 32 33 33 10 20 20 34 35 36 35 36 36 124.1067 108.4165 108.809 100.6282 110.0055 102.4921 99.0868 113.2164 106.2221 121.7137 119.6802 116.8941 123.4156 123.9292 121.4749 117.7323 117.6409 124.6165 117.1361 120.9315 121.9209 117.1655 120.8178 122.0038 117.6872 117.6016 124.7094 120.207 119.5496 120.2432 120.1775 119.5562 120.2661 114.4071 121.5369 124.0557 120.6933 119.6408 119.6643 117.0896 124.6422 118.2579 118.3167 118.4131 123.2701 108.7081 106.5103 106.5023 113.1003 113.2034 108.4009 122.5431 123.5434 113.913 111.8338 111.8795 108.8991 108.4897 107.7972 107.7806 -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|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 5 5 11 11 4 4 5 5 7 7 21 21 17 17 17 1 26 17 17 27 27 14 14 27 27 7 7 22 22 17 17 1 1 13 13 1 1 12 12 11 11 24 24 11 11 25 25 8 8 20 20 8 8 19 19 12 12 28 28 13 13 29 29 3 3 14 14 2 2 2 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 17 17 21 21 21 9 9 14 14 14 14 17 17 17 17 19 19 17 17 22 22 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 9 26 9 26 9 26 12 13 12 13 12 13 8 10 23 32 33 19 19 19 20 19 20 2 10 2 10 14 30 2 8 6 20 15 24 15 24 16 25 16 25 18 28 18 28 18 29 18 29 9 30 9 30 3 22 3 22 16 31 16 31 15 31 15 31 6 10 6 10 34 35 36 34 35 36 34 35 -20.4092 115.6874 -151.9999 -15.9034 94.5408 -129.3626 -159.9706 18.9167 -20.9964 157.8909 85.3653 -95.7474 178.946 -1.2424 178.615 -59.2161 56.3275 159.1763 30.6853 -179.9842 0.4768 1.1312 -178.4078 179.3327 -0.4735 -1.8591 178.3347 178.7548 -0.0516 -179.9077 -0.1148 -179.6435 0.6084 179.312 0.5181 0.5098 -178.2841 -179.4054 -0.6807 -0.6021 178.1226 0.067 -179.7706 178.8482 -0.9894 0.1177 179.9583 -178.5908 1.2498 3.942 -177.1729 -176.555 2.3302 -179.7929 0.0595 0.7037 -179.4439 -0.5191 179.9509 179.3174 -0.2127 0.423 179.953 -179.4165 0.1135 -0.4789 179.2664 179.6689 -0.5859 -61.1408 60.8008 179.8337 -179.2165 -57.2749 61.758 56.9881 178.9297 -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|-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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.29250319999977 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.102823 0.000000 6.508844 5.810540 0.000000 1.435511 6.426901 6.992356 0.000000 1.444556 8.476442 7.339644 2.505450 0.000000 8.466008 4.987358 2.770239 8.627403 9.545367 0.000000 1.767962 6.565796 4.940465 2.597097 2.473523 7.124398 0.000000 5.153950 2.667165 3.612690 4.880786 6.415340 4.070673 4.191236 0.000000 2.624044 5.325361 4.004688 3.001986 3.692575 5.917057 1.341474 2.883943 0.000000 7.414005 2.681739 3.642349 7.230840 8.669720 2.306730 6.354956 2.406090 5.023942 0.000000 1.713696 7.208249 6.561819 2.602453 2.603878 8.341807 2.742450 5.409765 3.160502 7.389605 0.000000 2.697955 8.494711 7.235014 3.810837 2.929108 9.163794 3.616716 6.618329 4.233368 8.461342 1.401188 0.000000 2.703993 6.279520 6.384181 3.032589 3.887113 7.743449 3.448436 4.832142 3.309804 6.616600 1.400068 2.427118 0.000000 4.980365 3.998183 2.337342 5.088044 6.075053 3.631104 3.648622 1.416838 2.388309 2.828000 5.228005 6.257964 4.896414 0.000000 3.996073 8.932547 7.699418 4.966659 4.322234 9.417227 4.793146 7.237232 5.175065 8.815048 2.422251 1.396319 2.800590 6.898378 0.000000 4.001152 6.860332 6.905344 4.399245 5.022107 8.040925 4.667982 5.650232 4.451645 7.062836 2.422254 2.800309 1.397731 5.691927 2.427091 0.000000 6.467135 1.765116 4.048031 6.118196 7.772061 3.484928 5.573546 1.404671 4.249033 1.307100 6.557564 7.744823 5.781084 2.419786 8.205792 6.385264 0.000000 4.507360 8.198089 7.543714 5.202535 5.194886 8.886937 5.225321 6.812112 5.263211 8.173667 2.793677 2.420454 2.420666 6.646011 1.400300 1.398975 7.595591 0.000000 3.877315 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53.0957 -102.8821 -268.3576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.29250319999977 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719475 0.000000 6.896113 5.947872 0.000000 1.621519 5.723140 6.977756 0.000000 1.625621 8.248108 7.701857 2.868474 0.000000 8.732270 5.114910 2.846407 8.380397 9.824744 0.000000 1.957661 6.342690 5.138314 2.909893 2.765678 7.263045 0.000000 5.007327 2.711776 3.658196 4.473434 6.375435 4.105520 4.044095 0.000000 2.775737 5.120627 4.192136 3.053701 3.913853 6.037088 1.342005 2.711140 0.000000 7.390842 2.753115 3.724811 6.767762 8.713969 2.363088 6.305416 2.391491 4.966411 0.000000 1.880450 7.037753 7.789215 2.851599 2.875818 9.480024 2.993507 5.652208 3.690834 7.997244 0.000000 2.822215 8.335861 8.543291 4.102207 3.143424 10.446915 3.682304 6.814225 4.630458 9.132333 1.404099 0.000000 2.820708 6.255574 8.009101 3.101820 4.115227 9.315474 3.795925 5.365225 4.052676 7.590583 1.403868 2.486344 0.000000 5.069890 4.040315 2.389981 4.889682 6.209154 3.673481 3.645103 1.399734 2.371463 2.823508 5.879067 6.866212 5.892564 0.000000 4.134154 8.896596 9.457659 5.232051 4.539286 11.221406 4.893364 7.620153 5.692362 9.842754 2.404415 1.413810 2.848335 7.766880 0.000000 4.133707 7.008129 8.982312 4.500222 5.252712 10.187163 4.978250 6.371771 5.237834 8.447437 2.404934 2.849063 1.414206 6.929934 2.459703 0.000000 6.297135 1.824195 4.128073 5.587274 7.704940 3.551730 5.431568 1.389627 4.100299 1.317937 6.844985 8.043810 6.369925 2.411761 8.749656 7.257953 0.000000 4.646916 8.303658 9.651776 5.389377 5.420462 11.096275 5.428540 7.422123 5.942909 9.528527 2.766523 2.452798 2.452263 7.789283 1.415490 1.414896 8.396011 0.000000 4.032511 5.139437 2.878257 4.235136 4.980177 4.932242 2.351445 2.444629 1.322025 4.277261 4.968786 5.810001 5.295128 1.456740 6.828963 6.400732 3.725554 7.080964 0.000000 6.403034 4.549969 1.398395 6.235887 7.445510 2.415770 4.857047 2.382177 3.669616 2.440632 7.219854 8.143460 7.232433 1.385213 9.012602 8.206943 2.729712 9.035360 2.517726 0.000000 8.586511 1.904794 6.623172 7.579985 10.087584 4.935662 8.070309 4.145416 6.785423 2.914724 8.919602 10.194315 8.112207 5.241982 10.708089 8.771843 2.837862 10.058108 6.554944 5.285217 0.000000 7.544982 4.102469 2.471910 7.156905 8.703229 1.260550 6.160729 2.844995 4.888954 1.432596 8.274407 9.286989 8.084732 2.520555 10.071892 8.986891 2.400189 9.929949 3.883335 1.478805 4.314410 0.000000 9.407314 2.801831 8.136525 8.280456 10.946492 6.437107 9.141811 5.413244 7.920257 4.442404 9.598886 10.897417 8.635993 6.623704 11.304363 9.169560 4.217488 10.510749 7.856998 6.782532 1.532705 5.846595 0.000000 2.932938 9.020822 8.617356 4.422390 2.685065 10.740943 3.668534 7.267102 4.829861 9.599312 2.179302 1.094521 3.467790 7.140194 2.198466 3.943097 8.569344 3.456491 5.931691 8.372837 10.877790 9.618492 11.664968 0.000000 2.928382 5.312920 7.667371 2.630998 4.420908 8.731084 3.865590 4.681078 3.813428 6.856483 2.177774 3.466854 1.094379 5.407040 3.942128 2.199571 5.585073 3.456346 5.017602 6.751790 7.182720 7.480483 7.663460 4.353583 0.000000 2.462051 7.162361 5.195521 3.511588 2.640976 7.569556 1.043184 4.734226 2.088315 6.873297 3.709455 4.159691 4.695873 4.105848 5.444816 5.860118 6.116643 6.169030 2.687826 5.162673 8.829740 6.554313 9.961214 3.867816 4.823799 0.000000 4.177586 2.826174 4.462815 3.552095 5.637618 5.132659 3.528130 1.027485 2.300565 3.324898 4.768467 6.003395 4.428896 2.077524 6.816170 5.495952 2.135278 6.594940 2.568778 3.298046 4.556025 3.872170 5.627823 6.512135 3.694136 4.340042 0.000000 4.995404 9.944141 10.180169 6.207848 5.135636 12.059175 5.656643 8.585539 6.552518 10.788059 3.402474 2.173339 3.942888 8.635977 1.094588 3.450537 9.735273 2.182312 7.628721 9.837722 11.739081 10.942982 12.352262 2.532520 5.036632 6.080024 7.819946 0.000000 4.994350 6.760820 9.385821 5.091920 6.223915 10.305445 5.785335 6.540460 5.841993 8.437274 3.402865 3.943608 2.173749 7.265575 3.450775 1.094567 7.245119 2.182006 6.939167 8.497113 8.427744 9.117065 8.671798 5.037613 2.534323 6.727937 5.689242 4.353750 0.000000 4.567585 6.142942 2.560580 5.003563 5.213904 5.102100 2.703913 3.431215 2.146445 4.937254 5.567185 6.213788 6.083008 2.201290 7.267148 7.156096 4.606018 7.680248 1.098963 2.771386 7.440824 4.246300 8.802960 6.164309 5.931896 2.646459 3.659697 7.957519 7.776061 0.000000 5.741983 8.992816 10.499652 6.446234 6.478087 11.854138 6.466408 8.275131 6.937903 10.278450 3.861597 3.441643 3.441459 8.673915 2.176236 2.175956 9.169581 1.095074 8.027605 9.876633 10.674806 10.712751 11.043966 4.361581 4.362152 7.204261 7.479244 2.508392 2.508556 8.619374 0.000000 8.816093 2.455644 6.391176 7.764778 10.235959 4.543615 8.234956 4.268583 6.931169 2.761295 9.363278 10.657094 8.674252 5.223906 11.287567 9.459343 2.947956 10.739578 6.576967 5.113226 1.100319 4.044991 2.209803 11.261114 7.726482 8.899639 4.788319 12.322262 9.202282 7.390231 11.424698 0.000000 8.918491 2.455476 6.341697 8.075550 10.426648 4.477700 8.213645 4.255286 6.909275 2.701496 9.150021 10.350650 8.356335 5.197278 10.801435 8.930202 2.920192 10.147004 6.560301 5.069150 1.100238 3.987619 2.211003 11.034885 7.513741 8.971637 4.799128 11.792037 8.583603 7.378300 10.714939 1.784803 0.000000 9.367373 3.007548 8.520200 8.310171 10.953399 6.977110 9.172240 5.632432 8.002634 4.915512 9.341471 10.595606 8.273374 6.889482 10.871945 8.651143 4.547814 9.976242 8.047839 7.156610 2.197208 6.319845 1.104323 11.432317 7.347113 10.059208 5.739448 11.901540 8.055502 9.029049 10.421809 3.129089 2.567803 0.000000 9.265362 3.005027 8.555992 8.002939 10.767124 7.020012 9.187819 5.639951 8.018296 4.948153 9.547047 10.892169 8.591357 6.907446 11.352834 9.194340 4.563942 10.576661 8.058758 7.186644 2.197762 6.355832 1.104302 11.647547 7.561051 9.991300 5.727124 12.425076 8.710257 9.036326 11.149113 2.568681 3.130253 1.792346 0.000000 10.464826 3.792156 8.694703 9.344534 11.992970 6.697226 10.122727 6.280831 8.870110 4.971052 10.677070 11.965784 9.720623 7.402524 12.362918 10.230543 4.996781 11.558973 8.705852 7.393057 2.160667 6.298680 1.105351 12.726341 8.758512 10.915583 6.596845 13.402000 9.711910 9.601252 12.066795 2.551465 2.554701 1.785362 1.785156 0.000000 0.2936003 0.1019505 0.0849974 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75211 LenC2= 11585 LenP2D= 34661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.12D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1841.36754765761 -1840.28310909021 1.084438567398 -1841.48565242371 -1.202543333501 -1841.16426270397 0.321389719742 -1842.03991770399 -0.875655000018 -1842.02412509734 0.015792606653 -1842.00929330977 0.014831787566 -1842.08381782538 -0.074524515612 -1842.08461105473 -0.000793229346 -1842.08479478494 -0.000183730216 -1842.08481131360 -0.000016528659 -1842.08456087748 0.000250436119 -1842.08456099044 -0.000000112959 -1842.08456098464 0.000000005802 -1842.08456469369 -0.000003709051 -1842.08456501929 -0.000000325603 -1842.08456503277 -0.000000013475 -1842.08456503408 -0.000000001308 -1842.08456503413 -0.000000000057 -1842.08456503417 -0.000000000032 -1842.08456503 20 1.837462238025e+03 -8.676034263917e+03 2.826875231673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59469998e+00 -1.00139702e+00 -2.37142694e-02 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 16 16 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044948353 0.017376129 -0.104235467 0.017475210 -0.008642480 0.022154962 0.013943334 0.046433411 -0.030608347 -0.072291990 -0.112556639 0.144363256 0.139912663 0.122025302 0.029390593 -0.047418460 0.022563552 -0.061484889 -0.029164454 0.017662300 -0.012094759 -0.005797193 0.004421429 -0.014213063 -0.006811319 -0.002616656 0.002165307 -0.003342284 0.003322675 -0.005563674 0.011363234 -0.037537891 -0.053545455 0.009641847 0.016852896 0.004917499 -0.014636444 -0.004824484 0.011048482 0.008322891 -0.010738057 0.020661991 0.005544755 0.000496534 -0.004816084 -0.004369527 -0.006207014 -0.001336291 0.012253012 0.011996490 -0.001268152 0.002948212 -0.006142369 -0.009864511 -0.013502308 -0.002370085 -0.007794037 -0.023851368 -0.035451672 0.015847189 -0.017572091 0.003616846 -0.017792486 0.045932261 -0.024042369 0.062272469 -0.009831292 -0.014741689 0.005712478 -0.001081381 -0.000278885 0.001236720 0.000989775 0.000734590 0.000687747 0.008519050 -0.002440293 0.001924918 0.000779030 0.000597721 -0.000290887 0.002566283 0.001172433 -0.001184533 -0.001978198 -0.002051919 -0.000033869 0.006807761 0.002548585 -0.001169043 0.000529781 -0.001336184 -0.001901735 0.005048255 -0.002010629 0.001655713 0.002137484 0.001094088 0.004964954 0.003865982 -0.001354978 -0.000952917 0.000401463 0.002505513 0.003113436 -0.002385620 -0.000076202 -0.001967517 0.144363256 0.032787525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1842.17731143963 -1842.17733975769 -0.000028318065 -1842.17733638270 0.000003374997 -1842.17733999291 -0.000003610209 -1842.17734010094 -0.000000108038 -1842.17734011842 -0.000000017477 -1842.17734012074 -0.000000002321 -1842.17734012087 -0.000000000131 -1842.17734012095 -0.000000000075 -1842.17734012095 0.000000000000 -1842.17734012 10 1.835327172806e+03 -8.531189829714e+03 2.756180437518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.324879 -88.110775 -24.296464 -18.802135 -18.799337 -18.738717 -14.098065 -14.090006 -14.081607 -14.008871 -10.026754 -10.010977 -10.010019 -10.000502 -9.989927 -9.984929 -9.960933 -9.960818 -9.953951 -9.953786 -9.952997 -9.938673 -9.905079 -7.916623 -7.712279 -5.936702 -5.934540 -5.933666 -5.735596 -5.730070 -5.721919 -1.126621 -1.010779 -0.974443 -0.957217 -0.934165 -0.916231 -0.847248 -0.831536 -0.795408 -0.761521 -0.742413 -0.730599 -0.726589 -0.673153 -0.667233 -0.639385 -0.605204 -0.597241 -0.592666 -0.574134 -0.555511 -0.541203 -0.535689 -0.521680 -0.493110 -0.487984 -0.463931 -0.462446 -0.456799 -0.448703 -0.441078 -0.436124 -0.425773 -0.420368 -0.419245 -0.418120 -0.401287 -0.389354 -0.375264 -0.367310 -0.364067 -0.358518 -0.352878 -0.349477 -0.345908 -0.338581 -0.329124 -0.308977 -0.305706 -0.303443 -0.285063 -0.279730 -0.276595 -0.274067 -0.272058 -0.268224 -0.245012 -0.236463 -0.222618 -0.213319 -0.204419 -0.138580 -0.112603 -0.105754 -0.084525 -0.064811 -0.057289 -0.029737 -0.026753 -0.022131 -0.012396 0.008785 0.024251 0.042784 0.054802 0.069595 0.072619 0.079846 0.086581 0.098712 0.101218 0.109254 0.109498 0.123751 0.127028 0.141289 0.158009 0.159480 0.161936 0.165336 0.180355 0.180852 0.182185 0.184428 0.191643 0.208426 0.222656 0.226654 0.231525 0.236040 0.236733 0.241618 0.256351 0.263588 0.266412 0.272474 0.278140 0.286753 0.291173 0.293091 0.296732 0.307438 0.309730 0.314039 0.317026 0.319541 0.332242 0.337997 0.346761 0.353679 0.356692 0.361629 0.363245 0.372157 0.374790 0.376148 0.380987 0.391927 0.401581 0.409368 0.414737 0.423196 0.425547 0.432485 0.448207 0.458405 0.464814 0.484546 0.487061 0.496794 0.512481 0.521537 0.526474 0.535612 0.550683 0.551252 0.562909 0.574356 0.580349 0.590074 0.604228 0.605137 0.608944 0.616192 0.622504 0.627888 0.661450 0.665599 0.681942 0.698367 0.706185 0.728662 0.735670 0.755486 0.761631 0.766110 0.781924 0.785921 0.810947 0.823371 0.837137 0.841198 0.866394 0.880757 0.889557 0.893043 0.903455 0.919388 0.930845 0.934808 0.941538 0.946427 0.958009 0.977309 0.988086 1.000372 1.009993 1.032157 1.060155 1.062740 1.068688 1.085156 1.090625 1.098617 1.123598 1.131657 1.150672 1.178708 1.211639 1.236775 1.268643 1.278376 1.350181 1.387998 1.422458 1.434940 1.466844 1.522565 1.704743 1.913255 5.037409 5.049331 5.106747 5.116913 5.125928 5.233072 7.354879 7.415728 22.231914 22.286456 22.409335 22.484530 22.493502 22.507974 22.512480 22.554787 22.588239 22.618228 22.624203 22.655674 22.724094 31.331610 31.445893 31.473459 31.520519 41.400895 41.409492 41.561924 52.967054 191.594593 191.671144 121.097964 121.096005 37.167678 29.118528 29.118701 29.117241 22.047882 22.046675 22.044092 22.044819 15.957217 15.955722 15.956553 15.954302 15.953502 15.954598 15.954530 15.955145 15.956169 15.955897 15.956192 15.957711 15.957169 18.406242 18.392059 17.467645 17.475308 17.476203 17.451642 17.460546 17.472179 3.660806 2.465304 2.216024 2.125652 2.373069 2.855322 2.085091 1.554217 2.036229 1.920132 1.828664 1.792572 1.630227 1.843263 2.310655 1.956427 1.827747 1.510027 1.775154 1.779517 1.548066 1.661008 1.943841 1.328719 1.840594 1.684914 2.365662 1.829573 1.539121 1.758282 1.353177 1.349174 1.452246 2.176110 1.467410 1.058976 1.679287 2.069168 1.027698 1.993829 1.491818 2.109037 1.372824 2.006733 1.625790 2.276778 1.194078 1.911301 1.787571 1.698310 1.977959 1.805703 1.584061 2.086289 1.601915 2.187355 1.844536 2.114693 1.969252 2.038363 2.380147 2.798098 2.003738 2.558842 1.414176 2.055636 2.395891 2.068660 1.864989 2.709280 2.830478 2.725440 2.558249 1.571471 1.766961 2.160202 2.022721 1.590597 1.476478 1.193002 1.221882 1.103338 1.207837 1.398341 1.517580 1.863743 1.154905 1.894716 1.808825 1.646264 1.162014 1.122370 0.963645 1.513031 1.422114 1.951062 1.336414 1.331839 1.500587 1.265251 1.393996 1.980574 1.394868 1.278051 1.808318 1.490386 1.597499 1.416829 1.367257 1.539926 1.395951 1.730311 2.082532 1.815303 1.807200 1.620197 1.496784 1.665522 1.665635 2.290716 2.012063 2.046934 2.041098 1.968097 1.842184 2.848045 1.598381 1.966087 2.345717 2.019911 2.607401 2.376145 2.079166 1.699703 2.420258 2.492826 2.064231 2.214045 2.433983 2.469512 2.160308 2.453595 3.263039 3.371110 2.208346 2.242220 2.407287 3.151550 2.462700 2.337312 2.336097 2.402448 2.258055 2.484536 2.128525 2.381230 2.299723 2.816098 2.452083 2.465798 2.491180 2.651665 2.627670 2.516339 2.554686 2.723277 2.560547 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22730 0.97857 1.00427 1.15263 0.58608 1.79681 1.79685 1.79656 0.20889 0.20869 0.20941 0.69980 0.70320 0.69071 0.38722 0.37539 0.46608 0.74106 1.22732 0.97806 1.00758 1.08281 0.84655 1.79551 1.79171 1.80801 0.21125 0.21180 0.20967 0.66338 0.61505 0.81844 0.51324 0.41083 0.86776 1.13100 0.86130 1.02895 0.91448 1.42863 1.12456 1.35933 0.49116 0.35040 0.47613 1.13289 0.85885 0.98497 1.01708 1.08418 1.11690 1.05021 0.42678 0.43294 0.39534 1.13288 0.85886 0.98290 1.01604 1.03815 1.00848 1.20838 0.39995 0.39201 0.48689 1.13256 0.85912 0.97999 0.86051 1.10085 1.24329 1.01708 0.26817 0.39073 0.35317 1.15961 0.83074 0.84875 0.87780 0.91847 0.94379 1.08334 0.15281 0.25090 0.44392 1.15909 0.83117 0.82537 0.73304 1.00871 0.99078 1.13495 0.16583 0.12892 0.39688 1.15970 0.83042 0.88562 0.71370 0.87478 1.14806 0.89605 -0.09285 0.28294 0.27869 1.15969 0.83037 0.87981 0.73021 1.07118 0.97404 0.90362 0.12659 0.03819 0.24562 1.17447 0.81390 0.75520 0.56677 0.88246 0.86248 0.82269 0.06095 -0.04541 0.11259 1.17439 0.81408 0.75727 0.54484 0.84783 0.94397 0.82001 0.07295 0.19232 0.08128 1.17440 0.81407 0.75726 0.54434 0.88415 0.88054 0.84664 0.20854 -0.01675 0.15178 1.17432 0.81403 0.76523 0.30237 0.94512 0.82445 0.83217 -0.05957 -0.07180 0.17519 1.17443 0.81416 0.75942 0.52245 0.87669 0.89283 0.83038 0.18315 -0.01683 0.16012 1.17443 0.81416 0.75933 0.52285 0.85537 0.92377 0.82097 0.07413 0.15382 0.09687 1.17442 0.81429 0.77070 0.48882 0.85526 0.88010 0.80939 0.18855 0.05912 0.19997 1.17445 0.81416 0.76106 0.52893 0.85259 0.90823 0.83318 0.09293 0.06764 0.17808 1.17428 0.81423 0.75784 0.50030 0.85212 0.93295 0.83566 0.03059 0.19963 0.21849 1.17443 0.81394 0.76892 0.39015 0.95414 0.70368 0.84786 0.00799 0.07412 0.18480 1.17439 0.81419 0.72948 0.75189 0.74740 0.90406 0.97062 0.11129 0.07945 0.26159 1.17447 0.81411 0.78751 0.26317 0.88368 0.84916 0.78241 0.12900 0.14593 0.17638 1.17422 0.81439 0.72186 0.69466 0.92927 0.85896 0.92717 0.22765 0.11749 0.19878 0.50659 0.20690 0.50633 0.20829 0.47947 0.19685 0.47482 0.15800 0.51304 0.23883 0.51298 0.23820 0.50693 0.22636 0.51357 0.24197 0.50782 0.20246 0.50730 0.20153 0.50868 0.26293 0.50861 0.26089 0.50704 0.26001 Mulliken charges: 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 S S F O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.970448 0.199964 -0.165934 -0.500141 -0.524542 -0.205472 -0.510125 -0.374739 0.022897 0.040676 -0.006106 -0.248949 -0.244969 0.298490 -0.196795 -0.195680 -0.240630 -0.211247 -0.316103 0.079981 -0.544356 -0.005828 -0.664439 0.286517 0.285377 0.323680 0.367180 0.248137 0.248819 0.266710 0.244459 0.289716 0.291172 0.228388 0.230500 0.232943 0.00000 2.90996067e+00 -1.89303438e+00 -9.28298413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3964 -4.8116 -2.3595 9.1337 -165.4867 -133.5000 -156.4113 13.9862 -32.6099 3.7469 -13.6874 18.2994 -4.6120 13.9862 -32.6099 3.7469 287.8797 51.7458 -19.0749 18.5824 -157.5379 -33.8739 4.5664 15.6684 -2.6929 -3.0156 -12201.7279 -3278.8049 -1113.0859 297.8802 -777.5171 -50.5765 171.0458 104.6687 146.2953 -2422.5089 -2102.5369 -758.5531 141.5668 -130.5112 -114.7032 0 -1842.1773401 6.807E-9 2.725E-5 -10.1762479,13.6051461,-3.4288982,10.398375,-24.2446781,2.7856916 C01 [X(C13H13F1N4O3S2)] 2.9099607 -1.8930344 -0.9282984 @ -0.000035801 -0.000144623 -0.000074987 -0.000000039 -0.000002326 0.000007539 0.000000591 -0.000009586 0.000000296 0.000000608 -0.000004713 0.000024387 0.000070608 0.000091247 0.000018341 -0.000022205 0.000010100 -0.000002832 0.000060008 0.000088624 0.000000670 0.000002241 -0.000029945 0.000025486 -0.000018603 -0.000085883 0.000012361 0.000027256 0.000015355 0.000000445 -0.000028014 0.000021808 0.000032453 0.000002335 -0.000004572 0.000014669 0.000004977 0.000010501 -0.000007460 0.000023410 0.000043411 -0.000013974 0.000000304 -0.000006295 -0.000003969 -0.000000005 -0.000000393 0.000004701 -0.000024669 0.000020929 -0.000021639 -0.000000124 0.000008256 0.000008528 -0.000037663 0.000046047 -0.000019602 -0.000016439 -0.000011390 0.000006219 -0.000015527 -0.000009188 -0.000002283 0.000026380 -0.000032733 -0.000004221 0.000015379 0.000009021 0.000001882 -0.000002483 0.000000857 -0.000004045 0.000001993 -0.000004720 -0.000001060 -0.000017946 -0.000010087 -0.000017962 -0.000003761 0.000002861 -0.000008721 -0.000002490 -0.000003563 0.000002126 0.000002244 0.000001333 0.000001791 -0.000009571 -0.000012055 -0.000010676 -0.000001372 -0.000002534 0.000005907 -0.000000005 0.000001384 0.000006740 0.000004667 -0.000000978 0.000001583 -0.000005156 0.000003224 0.000008672 -0.000002971 0.000001732 0.000000323 0.000001843 -0.000001104 0.000008315 343.29250319999977 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290386 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H13FN4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.29250319999977 0 1 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6037.inp" -scrdir="/scratch/" chk=000290386-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290386 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 32 32 19 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000058 0.090529 0.028685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.802832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2097.5048871777 272 628 272 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.29250319999977 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719476 0.000000 6.896114 5.947873 0.000000 1.621519 5.723141 6.977756 0.000000 1.625621 8.248108 7.701858 2.868474 0.000000 8.732271 5.114910 2.846407 8.380397 9.824744 0.000000 1.957661 6.342690 5.138314 2.909893 2.765679 7.263044 0.000000 5.007327 2.711776 3.658196 4.473434 6.375435 4.105520 4.044094 0.000000 2.775738 5.120628 4.192136 3.053701 3.913853 6.037087 1.342005 2.711140 0.000000 7.390843 2.753116 3.724811 6.767763 8.713969 2.363087 6.305416 2.391492 4.966411 0.000000 1.880450 7.037753 7.789215 2.851599 2.875817 9.480024 2.993507 5.652208 3.690834 7.997245 0.000000 2.822216 8.335861 8.543291 4.102207 3.143424 10.446915 3.682305 6.814225 4.630458 9.132333 1.404099 0.000000 2.820708 6.255574 8.009101 3.101821 4.115227 9.315474 3.795925 5.365225 4.052676 7.590584 1.403868 2.486344 0.000000 5.069891 4.040315 2.389981 4.889682 6.209154 3.673481 3.645103 1.399734 2.371463 2.823509 5.879067 6.866212 5.892564 0.000000 4.134153 8.896595 9.457659 5.232051 4.539286 11.221405 4.893364 7.620153 5.692362 9.842754 2.404415 1.413809 2.848334 7.766879 0.000000 4.133707 7.008129 8.982311 4.500222 5.252711 10.187162 4.978250 6.371770 5.237834 8.447436 2.404934 2.849062 1.414206 6.929934 2.459702 0.000000 6.297136 1.824196 4.128074 5.587275 7.704941 3.551730 5.431568 1.389628 4.100299 1.317938 6.844985 8.043810 6.369925 2.411761 8.749656 7.257952 0.000000 4.646916 8.303658 9.651776 5.389378 5.420462 11.096275 5.428540 7.422123 5.942909 9.528528 2.766523 2.452797 2.452262 7.789283 1.415490 1.414896 8.396012 0.000000 4.032512 5.139437 2.878258 4.235135 4.980178 4.932242 2.351444 2.444629 1.322025 4.277261 4.968786 5.810002 5.295128 1.456740 6.828963 6.400732 3.725554 7.080964 0.000000 6.403035 4.549969 1.398396 6.235887 7.445510 2.415770 4.857047 2.382177 3.669616 2.440631 7.219854 8.143460 7.232433 1.385214 9.012602 8.206942 2.729712 9.035360 2.517726 0.000000 8.586511 1.904794 6.623171 7.579985 10.087584 4.935661 8.070309 4.145416 6.785423 2.914723 8.919602 10.194315 8.112207 5.241982 10.708089 8.771842 2.837862 10.058108 6.554944 5.285217 0.000000 7.544982 4.102469 2.471911 7.156905 8.703229 1.260550 6.160729 2.844995 4.888954 1.432595 8.274407 9.286989 8.084732 2.520555 10.071892 8.986890 2.400189 9.929948 3.883335 1.478805 4.314410 0.000000 9.407315 2.801831 8.136525 8.280457 10.946492 6.437107 9.141811 5.413245 7.920258 4.442405 9.598887 10.897418 8.635993 6.623705 11.304363 9.169560 4.217488 10.510749 7.856999 6.782532 1.532706 5.846595 0.000000 2.932938 9.020822 8.617356 4.422390 2.685065 10.740942 3.668534 7.267102 4.829861 9.599312 2.179302 1.094522 3.467791 7.140194 2.198467 3.943097 8.569344 3.456492 5.931691 8.372837 10.877790 9.618492 11.664968 0.000000 2.928381 5.312920 7.667372 2.630998 4.420908 8.731084 3.865590 4.681078 3.813429 6.856483 2.177774 3.466854 1.094379 5.407040 3.942127 2.199570 5.585074 3.456346 5.017602 6.751790 7.182720 7.480483 7.663460 4.353583 0.000000 2.462051 7.162361 5.195522 3.511588 2.640976 7.569556 1.043184 4.734226 2.088315 6.873297 3.709455 4.159691 4.695873 4.105848 5.444815 5.860118 6.116644 6.169030 2.687826 5.162674 8.829740 6.554313 9.961215 3.867815 4.823799 0.000000 4.177587 2.826174 4.462815 3.552096 5.637618 5.132658 3.528130 1.027485 2.300565 3.324898 4.768467 6.003395 4.428896 2.077524 6.816170 5.495952 2.135278 6.594940 2.568778 3.298045 4.556025 3.872170 5.627823 6.512135 3.694136 4.340042 0.000000 4.995404 9.944141 10.180170 6.207849 5.135636 12.059175 5.656644 8.585539 6.552518 10.788060 3.402474 2.173339 3.942888 8.635977 1.094588 3.450538 9.735273 2.182312 7.628721 9.837722 11.739082 10.942982 12.352263 2.532521 5.036632 6.080024 7.819946 0.000000 4.994350 6.760819 9.385821 5.091921 6.223915 10.305444 5.785335 6.540460 5.841993 8.437274 3.402866 3.943608 2.173749 7.265575 3.450775 1.094568 7.245119 2.182006 6.939167 8.497113 8.427744 9.117064 8.671798 5.037614 2.534323 6.727937 5.689242 4.353750 0.000000 4.567586 6.142942 2.560581 5.003563 5.213904 5.102100 2.703913 3.431215 2.146445 4.937254 5.567185 6.213788 6.083008 2.201290 7.267149 7.156096 4.606019 7.680248 1.098964 2.771387 7.440824 4.246300 8.802960 6.164309 5.931897 2.646460 3.659697 7.957519 7.776061 0.000000 5.741983 8.992816 10.499652 6.446234 6.478087 11.854137 6.466408 8.275131 6.937903 10.278451 3.861597 3.441643 3.441459 8.673915 2.176236 2.175956 9.169581 1.095074 8.027605 9.876633 10.674806 10.712751 11.043966 4.361581 4.362151 7.204261 7.479244 2.508392 2.508556 8.619374 0.000000 8.816093 2.455645 6.391177 7.764778 10.235960 4.543616 8.234956 4.268583 6.931169 2.761295 9.363279 10.657094 8.674252 5.223906 11.287567 9.459343 2.947956 10.739578 6.576967 5.113226 1.100319 4.044991 2.209803 11.261114 7.726482 8.899639 4.788319 12.322262 9.202282 7.390231 11.424698 0.000000 8.918491 2.455476 6.341697 8.075550 10.426648 4.477700 8.213645 4.255286 6.909275 2.701496 9.150021 10.350650 8.356334 5.197278 10.801434 8.930201 2.920191 10.147003 6.560300 5.069150 1.100238 3.987618 2.211003 11.034885 7.513741 8.971637 4.799128 11.792037 8.583602 7.378300 10.714938 1.784803 0.000000 9.367373 3.007548 8.520200 8.310171 10.953399 6.977110 9.172240 5.632432 8.002635 4.915512 9.341471 10.595606 8.273374 6.889482 10.871945 8.651144 4.547814 9.976242 8.047839 7.156609 2.197209 6.319845 1.104322 11.432317 7.347113 10.059209 5.739448 11.901541 8.055502 9.029049 10.421810 3.129088 2.567803 0.000000 9.265363 3.005027 8.555992 8.002939 10.767124 7.020012 9.187819 5.639951 8.018297 4.948153 9.547047 10.892170 8.591357 6.907446 11.352834 9.194340 4.563942 10.576661 8.058758 7.186644 2.197762 6.355832 1.104302 11.647548 7.561052 9.991300 5.727124 12.425077 8.710257 9.036326 11.149114 2.568680 3.130253 1.792346 0.000000 10.464826 3.792155 8.694703 9.344535 11.992970 6.697226 10.122727 6.280832 8.870110 4.971052 10.677070 11.965784 9.720623 7.402524 12.362918 10.230543 4.996781 11.558973 8.705851 7.393057 2.160667 6.298680 1.105350 12.726341 8.758512 10.915583 6.596845 13.402000 9.711910 9.601252 12.066795 2.551464 2.554701 1.785362 1.785156 0.000000 C13H13FN4O3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.29250319999977 AuxInfo=1/0/N:23,21,18,15,16,12,13,19,11,14,20,22,17,3,9,8,10,7,6,4,5,2,1/E:(4,5)(6,7)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.2,19.1,20.1,21.1/rA:36SSFO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s1;s1;;s1;;s7;;s1;s11;s11;s8;s12;s13;s2s8s10;s15s16;s9s14;s3s14;s2;s6s10s20;s21;s12;s13;s7;s8;s15;s16;s19;s18;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2936003 0.1019505 0.0849974 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75211 LenC2= 11585 LenP2D= 34661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.12D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1841.39847221092 -1838.91140118166 2.487071029257 -1840.40800260952 -1.496601427862 -1838.14531177701 2.262690832520 -1842.10466396556 -3.959352188552 -1842.01774465538 0.086919310174 -1842.11305135737 -0.095306701985 -1842.17435748148 -0.061306124109 -1842.17599824374 -0.001640762264 -1842.17691202478 -0.000913781037 -1842.17708993431 -0.000177909529 -1842.17710247446 -0.000012540148 -1842.17711083500 -0.000008360541 -1842.17713151795 -0.000020682956 -1842.17715229695 -0.000020778994 -1842.17715785784 -0.000005560895 -1842.17727770367 -0.000119845832 -1842.17727905071 -0.000001347035 -1842.17727449845 0.000004552261 -1842.17727993025 -0.000005431803 -1842.17728014036 -0.000000210113 -1842.17728014979 -0.000000009425 -1842.17728015152 -0.000000001725 -1842.17728015159 -0.000000000074 -1842.17728015162 -0.000000000027 -1842.17728015157 0.000000000050 -1842.17728015 26 1.835327262041e+03 -8.531189853272e+03 2.756180423902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244282 IEndB= 244282 NGot= 402653184 MDV= 402499799 LenX= 402499799 LenY= 402425374 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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-08 RMS, and 1.0D-07 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. MDV= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.48D+03 2.36D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 9.61D+02 5.46D+00. 108 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.77D+00 1.94D-01. 108 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.89D-03 4.92D-03. 95 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 6.52D-07 7.03D-05. 26 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 8.07D-11 6.85D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.25D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 556 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.485 -8.911 257.084 -5.429 0.911 149.420 814.608 -55.372 534.346 -69.688 44.072 309.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3807S 2018-04-12T11:52:21.000+02:00 -88.32488 -88.11077 -24.29646 -18.80215 -18.79933 -18.73872 -14.09808 -14.09000 -14.08161 -14.00888 -10.02676 -10.01097 -10.01002 -10.00050 -9.98992 -9.98493 -9.96093 -9.96082 -9.95395 -9.95379 -9.95299 -9.93867 -9.90508 -7.91662 -7.71228 -5.93671 -5.93454 -5.93367 -5.73559 -5.73007 -5.72192 -1.12662 -1.01078 -0.97444 -0.95722 -0.93417 -0.91623 -0.84725 -0.83153 -0.79541 -0.76152 -0.74241 -0.73060 -0.72659 -0.67315 -0.66723 -0.63938 -0.60521 -0.59724 -0.59267 -0.57413 -0.55551 -0.54120 -0.53569 -0.52167 -0.49311 -0.48798 -0.46393 -0.46244 -0.45680 -0.44870 -0.44108 -0.43613 -0.42578 -0.42037 -0.41924 -0.41812 -0.40129 -0.38936 -0.37527 -0.36731 -0.36407 -0.35852 -0.35288 -0.34948 -0.34591 -0.33858 -0.32912 -0.30898 -0.30570 -0.30344 -0.28506 -0.27973 -0.27660 -0.27406 -0.27206 -0.26822 -0.24501 -0.23647 -0.22262 -0.21332 -0.20442 -0.13858 -0.11260 -0.10575 -0.08453 -0.06481 -0.05729 -0.02973 -0.02675 -0.02212 -0.01240 0.00879 0.02425 0.04278 0.05480 0.06960 0.07262 0.07984 0.08658 0.09871 0.10122 0.10925 0.10950 0.12375 0.12702 0.14127 0.15801 0.15948 0.16194 0.16532 0.18034 0.18084 0.18218 0.18441 0.19163 0.20842 0.22266 0.22663 0.23155 0.23604 0.23670 0.24161 0.25637 0.26358 0.26641 0.27248 0.27811 0.28674 0.29118 0.29309 0.29671 0.30745 0.30973 0.31405 0.31703 0.31955 0.33226 0.33799 0.34675 0.35368 0.35667 0.36160 0.36326 0.37215 0.37480 0.37615 0.38098 0.39193 0.40157 0.40937 0.41474 0.42320 0.42555 0.43248 0.44821 0.45840 0.46480 0.48453 0.48705 0.49679 0.51251 0.52154 0.52648 0.53561 0.55070 0.55125 0.56292 0.57436 0.58036 0.59009 0.60422 0.60515 0.60897 0.61618 0.62253 0.62791 0.66144 0.66560 0.68194 0.69837 0.70619 0.72866 0.73567 0.75549 0.76163 0.76612 0.78194 0.78590 0.81096 0.82339 0.83714 0.84121 0.86639 0.88078 0.88956 0.89305 0.90345 0.91939 0.93083 0.93481 0.94155 0.94643 0.95800 0.97732 0.98811 1.00037 1.00999 1.03217 1.06016 1.06276 1.06870 1.08516 1.09062 1.09862 1.12360 1.13165 1.15068 1.17871 1.21165 1.23678 1.26864 1.27838 1.35021 1.38799 1.42245 1.43495 1.46682 1.52257 1.70474 1.91323 5.03742 5.04936 5.10676 5.11687 5.12593 5.23309 7.35486 7.41573 22.23192 22.28646 22.40933 22.48453 22.49350 22.50798 22.51248 22.55479 22.58824 22.61823 22.62421 22.65568 22.72410 31.33161 31.44589 31.47346 31.52051 41.40088 41.40949 41.56192 52.96706 191.59459 191.67115 1-A. Mulliken charges: 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 S S F O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.970566 0.199998 -0.165937 -0.500199 -0.524567 -0.205467 -0.510202 -0.374808 0.022954 0.040708 -0.005793 -0.248959 -0.245314 0.298698 -0.196831 -0.195648 -0.240658 -0.211217 -0.316224 0.079956 -0.544395 -0.005850 -0.664365 0.286489 0.285431 0.323699 0.367202 0.248161 0.248795 0.266682 0.244436 0.289712 0.291168 0.228372 0.230478 0.232931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S F O O O N N N N C C C C C C C C C C C C C 0.970566 0.199998 -0.165937 -0.500199 -0.524567 -0.205467 -0.186503 -0.007606 0.022954 0.040708 -0.005793 0.037529 0.040117 0.298698 0.051329 0.053147 -0.240658 0.033219 -0.049542 0.079956 0.036485 -0.005850 0.027416 0.00000 -2.83853032e+00 1.92121238e+00 -1.07899504e+00 3.78485237e+02 -8.91117913e+00 2.57083824e+02 -5.42942271e+00 9.11095852e-01 1.49420316e+02 -11.0176 -10.1281 -1.8787 -0.0012 0.0008 0.0009 2.6609 11.8494 19.3888 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 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|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|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|A|A|A|A|A|A|A|A|A|A|A|A -8.8977 9.0740 19.1246 23.9930 38.8710 40.5130 61.0328 82.5974 92.6622 118.4377 125.4101 145.8714 159.3689 165.8794 203.9570 229.4633 232.1102 240.0680 245.9645 261.8592 271.3981 289.3282 308.2156 338.9041 351.9374 354.0831 390.6072 404.3850 416.0702 440.8718 455.6429 497.4488 505.9463 560.1444 592.5477 600.4028 616.3347 637.1841 653.5097 667.5926 688.2593 707.5287 712.0003 747.6149 753.2160 763.4472 771.5373 813.1494 850.2258 888.7993 917.7462 938.5324 959.5735 975.6441 987.0378 991.2986 1000.1417 1007.1187 1009.3771 1025.5243 1044.7557 1048.8484 1069.8815 1079.8551 1105.4722 1175.8044 1179.6431 1194.0066 1203.8880 1230.1437 1270.5840 1279.6927 1305.0411 1314.9720 1384.4497 1388.3199 1398.0019 1438.5635 1445.8847 1451.6560 1455.4865 1471.4066 1481.8232 1524.6682 1546.6755 1574.5666 1590.9666 1604.0249 1625.1652 2988.9025 3056.4698 3084.2043 3087.1853 3097.8660 3137.3376 3143.2328 3153.2896 3161.4837 3170.5052 3179.5416 3264.9123 3469.6140 4.9912 2.7400 6.5875 6.5674 4.2327 3.5205 8.8516 7.7657 6.0863 7.5249 6.1156 7.2901 11.2051 11.0974 5.9452 6.0834 1.1205 4.1968 8.4427 4.8045 6.8816 6.1261 7.3468 8.1700 9.5493 8.6710 9.1883 2.8363 10.2502 9.2974 2.8851 4.2099 10.9568 4.5707 7.2674 6.4847 4.7680 7.4933 6.2524 8.7570 2.3795 1.2331 2.3478 10.4636 6.8485 1.4091 1.1155 14.0732 1.2425 1.5013 6.2705 1.3527 14.2568 6.3543 1.3932 2.4371 3.9331 4.1619 1.3609 5.8504 2.1327 1.2189 2.2971 1.5588 4.1202 1.0604 1.1215 3.1232 6.5099 1.2245 1.2370 1.2565 1.3002 1.8509 8.3113 2.1699 1.2074 2.2573 1.1146 2.0191 5.9774 1.0396 1.0494 3.9793 8.4580 5.7870 12.2410 6.9311 7.1270 1.0356 1.0606 1.0964 1.1013 1.0915 1.1085 1.0862 1.0887 1.0929 1.0972 1.1017 1.0752 1.0784 0.0002 0.0001 0.0014 0.0022 0.0038 0.0034 0.0194 0.0312 0.0308 0.0622 0.0567 0.0914 0.1677 0.1799 0.1457 0.1887 0.0356 0.1425 0.3009 0.1941 0.2986 0.3021 0.4112 0.5529 0.6969 0.6405 0.8260 0.2733 1.0455 1.0647 0.3529 0.6138 1.6525 0.8449 1.5034 1.3773 1.0671 1.7925 1.5733 2.2995 0.6641 0.3637 0.7013 3.4458 2.2892 0.4839 0.3912 5.4826 0.5292 0.6987 3.1117 0.7020 7.7344 3.5637 0.7997 1.4110 2.3180 2.4871 0.8170 3.6252 1.3715 0.7900 1.5492 1.0709 2.9666 0.8637 0.9195 2.6234 5.5590 1.0917 1.1766 1.2123 1.3047 1.8857 9.3859 2.4642 1.3903 2.7523 1.3729 2.5069 7.4607 1.3261 1.3577 5.4502 11.9210 8.4533 18.2553 10.5069 11.0906 5.4508 5.8374 6.1446 6.1841 6.1718 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