Gaussian 09 GINC-KIMIK2021 CBGUSER 000213865 EM64L-G09RevD.01 26-Nov-2017 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 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,16,13,15,12,8,11,9,7,6,10,5,14,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNC3C3C3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s2s7;s5;s4s7;s3s8;s6;s1s3s10;s10;s13s15;s4;s4;s8;s8;s9;s11;s11;s12;s12;s13;s3;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29823.inp" -scrdir="/scratch/" chk=000213865.chk nprocshared=4 mem=7GB #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 000213865 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 16 14 14 14 12 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 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 (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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 14 5 8 9 12 14 27 11 17 18 6 10 7 13 9 11 12 19 20 21 14 15 22 23 24 25 16 26 16 28 29 30 31 32 33 34 35 1.2261 1.3995 1.4702 1.4173 1.4698 1.405 1.0196 1.504 1.4926 1.4946 1.4418 1.4134 1.4453 1.4023 1.3849 1.491 1.5461 1.1174 1.1122 1.0735 1.4804 1.3975 1.1183 1.1133 1.1177 1.1124 1.3886 1.0932 1.4103 1.0958 1.0882 1.1012 1.104 1.0988 1.0994 1.1016 1.1022 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 A61 A62 A63 A64 A65 A66 5 5 8 12 12 14 11 11 17 2 2 6 5 5 7 6 6 9 2 2 2 12 12 19 2 2 7 5 5 14 4 4 4 7 7 22 3 3 3 8 8 24 6 6 16 1 1 3 10 10 16 13 13 15 4 4 4 30 30 31 4 4 4 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 9 14 27 27 17 18 18 6 10 10 7 13 13 9 11 11 12 19 20 19 20 20 7 21 21 14 15 15 7 22 23 22 23 23 8 24 25 24 25 25 16 26 26 3 10 10 16 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 125.5403 109.0411 125.2075 125.8461 117.2141 116.837 111.2124 109.6431 110.2576 107.0006 131.7713 121.2251 107.3267 119.8596 132.8115 107.5835 126.2124 126.1586 109.9724 109.33 109.8477 110.3501 110.4092 106.8774 109.0312 121.457 129.503 125.9309 116.8478 117.1541 111.4958 107.0372 112.8737 108.2763 110.3223 106.5554 111.4127 109.9115 109.1987 109.9461 109.6992 106.5489 118.733 119.3322 121.9329 115.6325 123.1818 121.1751 122.185 118.6562 119.1582 121.1375 120.0432 118.8185 108.9669 108.7175 115.0293 107.0397 108.5152 108.2856 115.1302 109.1427 108.7393 108.4896 108.1481 106.8817 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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 8 9 9 5 5 5 9 9 9 5 5 8 8 14 14 14 27 27 27 12 12 27 27 17 17 17 18 18 18 11 11 11 18 18 18 11 11 11 17 17 17 2 2 10 10 2 2 6 6 5 5 13 13 5 5 7 7 6 6 11 11 6 6 6 9 9 9 2 2 2 19 19 19 20 20 20 5 5 15 15 5 5 14 14 6 6 26 26 10 10 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 5 5 5 5 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 10 6 10 12 19 20 12 19 20 7 21 7 21 8 24 25 8 24 25 1 10 1 10 7 22 23 7 22 23 30 31 32 30 31 32 33 34 35 33 34 35 7 13 7 13 14 15 14 15 9 11 9 11 16 26 16 26 2 21 2 21 4 22 23 4 22 23 3 24 25 3 24 25 3 24 25 1 3 1 3 16 28 16 28 15 29 15 29 13 29 13 29 -175.9629 4.6751 -1.0308 179.6072 39.0698 -82.2353 160.7821 -135.0644 103.6304 -13.3521 1.3737 -179.6091 176.3267 -4.6561 62.7486 -59.3767 -175.9226 -113.4332 124.4415 7.8956 179.08 0.2273 -4.7254 176.4219 -61.8603 179.8976 62.9783 175.9388 57.6968 -59.2226 177.3228 60.9885 -60.5999 -60.833 -177.1672 61.2444 61.4126 -60.8376 -177.0921 -61.356 176.3938 60.1394 0.3357 179.8621 179.7793 -0.6943 2.1951 179.1171 -177.0914 -0.1694 0.4937 -177.1675 -178.9464 3.3924 0.6803 -178.8286 -179.936 0.5551 -1.1334 179.9532 176.5294 -2.384 -46.6917 70.8045 -172.9441 136.0701 -106.4338 9.8176 -81.2826 40.8227 157.6806 39.4099 161.5152 -81.6268 157.3403 -80.5544 36.3036 153.0943 -28.1416 -23.8192 154.9449 1.0517 -178.6583 178.2508 -1.4591 0.1789 179.856 179.6744 -0.6485 -1.0928 179.2262 178.6157 -1.0652 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|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-06 206 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9226 LenP2D= 30436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.12D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00440 0.00459 0.00553 0.00715 0.00896 0.01154 0.01275 0.01325 0.01394 0.01576 0.01669 0.01726 0.01878 0.01907 0.01985 0.02031 0.02087 0.02100 0.02157 0.02212 0.03801 0.04257 0.04871 0.05191 0.05462 0.06239 0.06460 0.06829 0.06907 0.07267 0.07320 0.08864 0.09149 0.09551 0.10127 0.11889 0.13397 0.15484 0.15826 0.15987 0.16000 0.16000 0.16000 0.16002 0.16012 0.16043 0.16095 0.16217 0.17029 0.17851 0.19242 0.19950 0.22134 0.22983 0.23602 0.23702 0.24521 0.24856 0.24907 0.24992 0.26408 0.27388 0.29248 0.31783 0.31820 0.31883 0.32278 0.32357 0.32427 0.32545 0.33239 0.33378 0.33441 0.33531 0.33559 0.33655 0.33797 0.33886 0.33977 0.34162 0.34482 0.34614 0.35067 0.35359 0.36068 0.36671 0.37143 0.39827 0.41794 0.42292 0.42453 0.44251 0.44445 0.45522 0.46057 0.46986 0.48048 0.85670 RFO step: Lambda=-4.29464145D-07. 1 2 3 0.00170293 0.00000241 0.00000000 0.00000141 0.00000087 0.00000087 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 A61 A62 A63 A64 A65 A66 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.40889 2.65171 2.77141 2.65994 2.77382 2.63780 1.93314 2.81091 2.78900 2.78865 2.73287 2.69715 2.74485 2.67566 2.62727 2.84873 2.91715 2.09306 2.08866 2.05865 2.83766 2.68124 2.09640 2.12211 2.09434 2.08628 2.66319 2.06791 2.67790 2.06904 2.06950 2.08745 2.08423 2.11799 2.11784 2.08854 2.08748 2.20897 1.89830 2.17591 2.24181 2.06220 1.96850 1.97199 1.94738 1.95816 1.86413 2.29829 2.12061 1.88173 2.09555 2.30591 1.85484 2.22184 2.20495 1.94117 1.93804 1.88080 1.90319 1.91091 1.88879 1.92578 2.09959 2.25781 2.23016 2.03203 2.02035 1.98057 1.86011 1.94804 1.91318 1.89974 1.85778 1.97724 1.94519 1.87017 1.89905 1.89240 1.87632 2.07120 2.08367 2.12819 2.06949 2.12197 2.09173 2.13803 2.03686 2.10828 2.10860 2.09439 2.08019 1.91090 1.91384 1.97369 1.88950 1.88703 1.88691 1.97967 1.91633 1.91381 1.88381 1.88188 1.88574 3.13674 0.01487 -0.00159 -3.12347 0.67543 -1.44742 2.77001 -2.46992 1.69043 -0.37534 0.00290 3.14063 -3.13551 0.00222 1.13425 -1.01439 -3.06262 -2.17618 1.95836 -0.08987 2.96154 -0.17960 -0.01866 3.12339 -1.07041 3.10540 1.08388 2.98718 0.87980 -1.14171 3.05955 0.98887 -1.11834 -1.00371 -3.07439 1.10158 1.11874 -0.99031 -3.05966 -1.11429 3.05984 0.99049 -0.00019 3.13889 3.12413 -0.01998 0.01605 3.11714 -3.10340 -0.00231 0.00190 -3.08239 -3.13676 0.06213 0.02458 -3.10017 -3.12024 0.03819 -0.00293 -3.14021 3.08208 -0.05520 -0.92580 1.15139 -3.10630 2.28409 -1.92191 0.10359 -1.33640 0.83748 2.87325 0.80663 2.98050 -1.26691 2.87015 -1.23916 0.79661 2.83192 -0.31014 -0.26939 2.87173 0.02000 -3.11434 3.12605 -0.00829 -0.00750 3.13660 3.11680 -0.02229 -0.01560 3.12351 3.11845 -0.02562 0.00004 0.00000 0.00003 -0.00005 -0.00006 -0.00012 0.00005 0.00007 0.00012 0.00016 -0.00004 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00009 -0.00002 -0.00002 0.00002 0.00010 0.00004 -0.00005 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 0.00006 -0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00007 -0.00002 0.00003 0.00005 0.00012 -0.00001 0.00008 0.00005 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00006 -0.00001 -0.00017 -0.00014 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00001 -0.00005 0.00004 -0.00004 -0.00001 -0.00006 0.00006 0.00000 -0.00008 0.00005 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00002 -0.00005 -0.00003 0.00002 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0.00071 0.00049 0.00055 -0.00068 -0.00091 -0.00085 -0.00062 -0.00059 -0.00077 0.00074 0.00077 0.00059 -0.00122 -0.00062 -0.00054 0.00006 0.00036 0.00074 -0.00051 -0.00013 0.00246 0.00124 0.00176 0.00054 0.00007 -0.00011 0.00084 0.00066 -0.00282 -0.00071 -0.00161 0.00049 0.00079 0.00092 0.00156 -0.00066 -0.00054 0.00010 -0.00055 -0.00067 -0.00034 -0.00066 -0.00078 -0.00045 -0.00045 -0.00057 -0.00023 0.00053 0.00111 0.00015 0.00073 0.00008 0.00016 0.00043 0.00051 -0.00012 -0.00026 0.00006 -0.00007 0.00005 0.00018 -0.00004 0.00010 -0.00019 -0.00016 0.00003 -0.00005 -0.00003 0.00007 0.00007 0.00041 0.00049 0.00063 0.00000 0.00000 0.00005 0.00003 0.00003 -0.00002 0.00014 -0.00003 -0.00006 0.00004 0.00025 0.00004 -0.00012 0.00003 -0.00007 -0.00001 0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00007 -0.00004 0.00003 0.00004 -0.00004 -0.00009 -0.00023 0.00007 0.00015 0.00012 0.00003 -0.00042 -0.00053 -0.00073 -0.00038 0.00002 -0.00001 0.00001 -0.00005 0.00009 -0.00005 -0.00001 -0.00002 0.00009 -0.00011 0.00009 -0.00023 -0.00027 0.00048 0.00005 -0.00005 -0.00014 0.00019 0.00037 -0.00010 -0.00026 -0.00015 -0.00010 -0.00049 0.00039 0.00006 0.00033 -0.00029 0.00004 -0.00020 0.00011 0.00027 0.00010 -0.00008 0.00001 0.00007 0.00008 0.00009 -0.00017 0.00012 -0.00001 -0.00011 -0.00004 0.00008 -0.00004 -0.00011 0.00004 -0.00035 0.00014 0.00015 0.00016 -0.00043 0.00006 -0.00004 0.00018 0.00018 0.00008 -0.00170 -0.00251 -0.00053 -0.00134 0.00220 0.00255 0.00258 0.00085 0.00120 0.00123 0.00213 0.00029 0.00327 0.00143 0.00061 0.00065 0.00063 -0.00156 -0.00152 -0.00153 -0.00067 -0.00185 0.00137 0.00018 0.00093 0.00059 0.00052 0.00249 0.00216 0.00208 0.00102 0.00089 0.00090 -0.00074 -0.00087 -0.00086 -0.00079 -0.00077 -0.00088 0.00084 0.00086 0.00075 -0.00116 -0.00062 -0.00045 0.00010 0.00033 0.00076 -0.00058 -0.00016 0.00241 0.00110 0.00178 0.00046 0.00005 -0.00014 0.00075 0.00056 -0.00279 -0.00073 -0.00150 0.00056 0.00076 0.00082 0.00146 -0.00080 -0.00074 -0.00010 -0.00064 -0.00071 -0.00039 -0.00078 -0.00085 -0.00053 -0.00060 -0.00067 -0.00035 0.00055 0.00177 0.00013 0.00135 0.00008 0.00011 0.00047 0.00050 -0.00013 -0.00025 0.00007 -0.00006 0.00006 0.00018 0.00003 0.00015 2.40870 2.65155 2.77145 2.65988 2.77380 2.63787 1.93322 2.81132 2.78949 2.78928 2.73287 2.69715 2.74490 2.67569 2.62729 2.84871 2.91729 2.09303 2.08860 2.05869 2.83791 2.68128 2.09629 2.12215 2.09427 2.08627 2.66322 2.06790 2.67794 2.06906 2.06951 2.08738 2.08419 2.11802 2.11788 2.08850 2.08739 2.20874 1.89837 2.17607 2.24192 2.06223 1.96809 1.97146 1.94665 1.95778 1.86415 2.29827 2.12062 1.88168 2.09564 2.30586 1.85483 2.22183 2.20504 1.94107 1.93813 1.88057 1.90293 1.91139 1.88884 1.92573 2.09944 2.25800 2.23054 2.03192 2.02009 1.98042 1.86001 1.94755 1.91358 1.89981 1.85810 1.97695 1.94523 1.86997 1.89916 1.89266 1.87642 2.07112 2.08367 2.12827 2.06956 2.12206 2.09157 2.13814 2.03685 2.10817 2.10856 2.09447 2.08015 1.91078 1.91388 1.97334 1.88964 1.88718 1.88706 1.97924 1.91639 1.91378 1.88399 1.88206 1.88582 3.13504 0.01235 -0.00212 -3.12481 0.67763 -1.44487 2.77258 -2.46907 1.69163 -0.37411 0.00503 3.14092 -3.13223 0.00366 1.13486 -1.01374 -3.06199 -2.17774 1.95685 -0.09140 2.96087 -0.18145 -0.01729 3.12357 -1.06948 3.10599 1.08440 2.98968 0.88196 -1.13963 3.06057 0.98976 -1.11745 -1.00446 -3.07526 1.10071 1.11795 -0.99108 -3.06054 -1.11345 3.06070 0.99124 -0.00135 3.13827 3.12368 -0.01988 0.01638 3.11789 -3.10398 -0.00247 0.00431 -3.08130 -3.13499 0.06260 0.02463 -3.10031 -3.11950 0.03875 -0.00572 -3.14094 3.08058 -0.05464 -0.92504 1.15221 -3.10484 2.28329 -1.92265 0.10349 -1.33704 0.83677 2.87286 0.80585 2.97966 -1.26744 2.86955 -1.23983 0.79626 2.83248 -0.30837 -0.26927 2.87308 0.02009 -3.11423 3.12652 -0.00780 -0.00762 3.13635 3.11686 -0.02235 -0.01554 3.12369 3.11848 -0.02547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000030 0.007504 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.314006e-07 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 15 15 16 17 17 17 18 18 18 14 5 8 9 12 14 27 11 17 18 6 10 7 13 9 11 12 19 20 21 14 15 22 23 24 25 16 26 16 28 29 30 31 32 33 34 35 1.2747 1.4032 1.4666 1.4076 1.4678 1.3959 1.023 1.4875 1.4759 1.4757 1.4462 1.4273 1.4525 1.4159 1.3903 1.5075 1.5437 1.1076 1.1053 1.0894 1.5016 1.4189 1.1094 1.123 1.1083 1.104 1.4093 1.0943 1.4171 1.0949 1.0951 1.1046 1.1029 1.1208 1.1207 1.1052 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 A61 A62 A63 A64 A65 A66 5 5 8 12 12 14 11 11 17 2 2 6 5 5 7 6 6 9 2 2 2 12 12 19 2 2 7 5 5 14 4 4 4 7 7 22 3 3 3 8 8 24 6 6 16 1 1 3 10 10 16 13 13 15 4 4 4 30 30 31 4 4 4 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 9 14 27 27 17 18 18 6 10 10 7 13 13 9 11 11 12 19 20 19 20 20 7 21 21 14 15 15 7 22 23 22 23 23 8 24 25 24 25 25 16 26 26 3 10 10 16 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 126.5645 108.7646 124.6707 128.446 118.1555 112.7869 112.9868 111.5764 112.1943 106.8068 131.6821 121.5018 107.815 120.0661 132.1187 106.2743 127.3023 126.3343 111.2211 111.0415 107.7621 109.0449 109.4871 108.2199 110.3391 120.2975 129.363 127.7789 116.4266 115.7575 113.4782 106.5764 111.6144 109.6173 108.8471 106.4429 113.2875 111.451 107.1528 108.8074 108.4263 107.5055 118.6709 119.3852 121.9366 118.5728 121.5797 119.8475 122.4999 116.7034 120.7954 120.8137 119.9999 119.1863 109.4863 109.6551 113.0839 108.2604 108.1186 108.1118 113.4267 109.7977 109.6534 107.9342 107.824 108.0451 -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 = 0.0001|-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|-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 = -0.0001|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 9 9 5 5 5 9 9 9 5 5 8 8 14 14 14 27 27 27 12 12 27 27 17 17 17 18 18 18 11 11 11 18 18 18 11 11 11 17 17 17 2 2 10 10 2 2 6 6 5 5 13 13 5 5 7 7 6 6 11 11 6 6 6 9 9 9 2 2 2 19 19 19 20 20 20 5 5 15 15 5 5 14 14 6 6 26 26 10 10 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 5 5 5 5 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 14 14 14 14 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 10 6 10 12 19 20 12 19 20 7 21 7 21 8 24 25 8 24 25 1 10 1 10 7 22 23 7 22 23 30 31 32 30 31 32 33 34 35 33 34 35 7 13 7 13 14 15 14 15 9 11 9 11 16 26 16 26 2 21 2 21 4 22 23 4 22 23 3 24 25 3 24 25 3 24 25 1 3 1 3 16 28 16 28 15 29 15 29 13 29 13 179.7219 0.8518 -0.0914 -178.9614 38.6991 -82.9308 158.7096 -141.5159 96.8542 -21.5054 0.1663 179.945 -179.6513 0.1274 64.9878 -58.1204 -175.4754 -124.686 112.2058 -5.1492 169.6836 -10.2904 -1.0691 178.9569 -61.3297 177.9261 62.102 171.1529 50.4087 -65.4154 175.2994 56.6583 -64.0764 -57.5084 -176.1495 63.1158 64.0993 -56.7407 -175.3054 -63.8442 175.3158 56.7511 -0.0108 179.8451 178.9995 -1.1446 0.9197 178.5988 -177.8117 -0.1325 0.1087 -176.6081 -179.7232 3.56 1.4081 -177.6267 -178.7768 2.1884 -0.1681 -179.921 176.59 -3.1629 -53.0445 65.9698 -177.978 130.8687 -110.117 5.9352 -76.57 47.984 164.6252 46.2163 170.7703 -72.5885 164.4472 -70.9988 45.6424 162.2573 -17.7695 -15.4351 164.5381 1.1461 -178.4386 179.1095 -0.4751 -0.4295 179.7139 178.5794 -1.2772 -0.8939 178.9638 178.6741 -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|-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 0 226.1692999999999 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0.83075 0.84411 0.76141 0.94708 1.12705 0.88942 0.14919 0.32392 0.06516 1.17428 0.81374 0.75280 0.35641 0.95541 0.81878 0.83294 -0.03442 0.04060 0.16649 1.17428 0.81375 0.74756 0.47459 0.88648 0.92139 0.83090 -0.13881 -0.01192 0.19261 1.17426 0.81390 0.74554 0.36972 0.90676 0.88857 0.83609 -0.20373 -0.10984 0.19106 1.17432 0.81424 0.73564 0.62871 0.85303 0.86668 0.91609 0.07990 0.15151 0.13362 1.17433 0.81406 0.75101 0.53537 0.79469 0.96130 0.85220 0.12185 0.21761 0.25919 1.17422 0.81390 0.74886 0.40849 0.88902 0.92302 0.84649 -0.09086 -0.11481 0.18249 1.17431 0.81411 0.72764 0.68659 0.87862 0.91733 0.84697 0.10064 0.24947 0.12096 1.17431 0.81431 0.73010 0.64736 0.87174 0.85943 0.90361 0.15102 0.14378 0.14096 1.17436 0.81392 0.75484 0.56134 0.96011 0.90281 0.76366 0.15383 0.10596 0.20786 1.17447 0.81392 0.79156 0.21985 0.92396 0.84483 0.75126 0.13780 0.05833 0.17569 1.17437 0.81397 0.75140 0.58872 0.94591 0.90029 0.77161 0.12373 0.10695 0.22272 1.17434 0.81411 0.75042 0.51952 0.91341 0.92362 0.79769 -0.06517 0.17386 0.24307 1.17428 0.81432 0.73322 0.69295 0.95570 0.89327 0.83353 0.23116 0.18148 0.12905 1.17429 0.81430 0.73547 0.67868 0.80268 0.93464 0.94235 0.10296 0.21642 0.22452 0.50701 0.25171 0.51096 0.28118 0.52174 0.20098 0.50952 0.26720 0.51412 0.29418 0.50631 0.24891 0.51055 0.26487 0.51110 0.20724 0.49344 0.18789 0.51100 0.22336 0.51931 0.25171 0.51477 0.26140 0.51181 0.23291 0.51625 0.28933 0.51614 0.28804 0.51479 0.25646 0.51416 0.25728 2.9837 5.4196 -0.2848 6.1932 -108.5661 -93.7984 -106.4929 -14.5253 -0.9435 -3.2415 -5.6136 9.1541 -3.5404 -14.5253 -0.9435 -3.2415 49.8624 -5.3314 -8.5813 -32.3885 53.4428 -3.6667 -10.6023 -6.5806 -2.0427 1.6216 -4817.2411 -1279.1080 -453.1131 -138.1877 30.2870 95.3961 75.9338 36.4431 128.5026 -973.9634 -849.9446 -304.7664 39.3133 -12.6190 43.4265 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,16,13,15,12,8,11,9,7,6,10,5,14,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNC3C3C3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s2s7;s5;s4s7;s3s8;s6;s1s3s10;s10;s13s15;s4;s4;s8;s8;s9;s11;s11;s12;s12;s13;s3;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.520296 0.000000 2.296824 3.143058 0.000000 8.052574 4.706702 7.473428 0.000000 3.748153 1.403224 3.092955 4.499438 0.000000 4.916638 2.287789 4.530379 3.191144 1.446172 0.000000 6.074737 2.296637 5.244009 2.504350 2.342334 1.452512 0.000000 4.452591 1.466569 2.515782 6.089714 2.563549 3.718709 3.704715 0.000000 5.840541 1.407577 4.544855 3.696509 2.284960 2.274756 1.390289 2.545721 0.000000 2.425829 2.582601 2.507927 5.633228 1.427272 2.507107 3.702527 3.228015 3.690827 0.000000 7.500497 3.755584 6.751396 1.487471 3.810191 2.652587 1.507482 5.096285 2.586301 5.106740 0.000000 3.690944 2.484499 1.467844 6.905292 2.999397 4.345631 4.689765 1.543688 3.742383 3.067562 6.150245 0.000000 5.107755 3.627422 5.307554 3.382057 2.479498 1.415900 2.621674 4.992615 3.671663 2.901436 3.319749 5.397785 0.000000 1.274729 3.283316 1.395862 7.047475 2.630196 3.934647 4.968259 3.251777 4.627870 1.501624 6.437870 2.578938 4.396543 0.000000 2.810231 3.785014 3.740795 5.689390 2.419252 2.814647 4.242687 4.620375 4.639210 1.418851 5.425807 4.434049 2.457698 2.473815 0.000000 4.220392 4.193740 4.974322 4.746827 2.816788 2.430149 3.841253 5.341487 4.642961 2.486340 4.710296 5.418997 1.409300 3.809796 1.417086 0.000000 8.191762 4.794161 7.392822 1.475875 4.716085 3.663836 3.009035 6.036793 3.869904 5.821169 2.470912 6.657438 4.003062 7.125233 5.997166 5.224644 0.000000 9.422470 6.071548 8.909603 1.475688 5.896144 4.540534 3.803339 7.439095 4.955624 7.015398 2.450438 8.339468 4.554119 8.453347 6.968983 5.894393 2.449751 0.000000 4.419587 2.131676 2.671661 6.727090 3.056648 4.218199 4.243909 1.107600 3.129921 3.545728 5.591643 2.173842 5.433435 3.376634 4.910355 5.701533 6.861595 8.011334 0.000000 5.508529 2.088409 3.438584 6.208934 3.399536 4.333350 3.974498 1.105273 2.638923 4.238162 5.198013 2.177833 5.691686 4.304604 5.601882 6.207775 6.019273 7.497599 1.792746 0.000000 6.683600 2.171454 5.142246 4.175352 3.309165 3.345693 2.245182 2.804038 1.089389 4.673558 2.998098 4.134274 4.722378 5.449196 5.700968 5.730946 4.242816 5.276241 3.325593 2.469840 0.000000 7.738244 4.295506 7.206668 2.093997 4.220374 3.010356 2.150846 5.636958 3.234387 5.417907 1.109368 6.762961 3.434429 6.771204 5.602063 4.787876 3.395566 2.580818 5.950963 5.840021 3.662055 0.000000 8.199996 4.062482 7.183628 2.168926 4.465142 3.533269 2.151118 5.218587 2.696966 5.849427 1.122973 6.396495 4.385215 7.065940 6.347419 5.752128 2.783252 2.784453 5.709953 5.090366 2.671782 1.788025 0.000000 4.053981 2.638836 2.138382 6.479013 2.995723 4.173420 4.527982 2.171255 3.727771 3.131335 5.933617 1.108275 5.155788 2.929409 4.357197 5.218225 6.036741 7.936985 3.079538 2.574101 4.172906 6.673078 6.207516 0.000000 4.359062 3.405999 2.080687 7.838164 4.083117 5.410041 5.628416 2.163144 4.546469 4.128416 7.045408 1.104013 6.496488 3.419083 5.481396 6.512190 7.510984 9.254245 2.572503 2.402185 4.729550 7.683024 7.172567 1.784152 0.000000 6.175761 4.460070 6.382929 2.832178 3.468244 2.173195 2.929878 5.887840 4.205977 3.995340 3.101759 6.388861 1.094293 5.490422 3.459690 2.194351 3.664887 3.773910 6.343934 6.484748 5.167346 3.085620 4.221166 6.090786 7.476964 0.000000 2.408280 4.112169 1.022976 8.496365 4.098876 5.534840 6.254172 3.292029 5.507423 3.389811 7.760943 2.148982 6.256265 2.025094 4.488717 5.806464 8.397019 9.932061 3.264234 4.109612 6.033810 8.195828 8.170079 2.851445 2.282966 7.341626 0.000000 2.405288 4.700909 3.959682 6.734635 3.401794 3.909295 5.334058 5.336761 5.667952 2.146651 6.514397 4.920563 3.451554 2.590617 1.094891 2.189892 7.010778 7.987572 5.542459 6.363987 6.709718 6.656469 7.441765 4.889098 5.881005 4.371535 4.503141 0.000000 4.830503 5.287782 5.894605 5.287639 3.911586 3.427629 4.773449 6.427318 5.683030 3.463649 5.448792 6.437244 2.174582 4.646071 2.172789 1.095133 5.811019 6.274086 6.763593 7.300332 6.765510 5.427766 6.538612 6.204069 7.518764 2.535887 6.658291 2.511849 0.000000 8.740374 5.718576 8.103481 2.118039 5.476549 4.392852 3.979167 6.963674 4.907403 6.428919 3.418154 7.439181 4.433781 7.748818 6.417002 5.534198 1.104631 2.681663 7.820118 6.987693 5.329332 4.203601 3.802158 6.727017 8.305146 3.950027 9.093751 7.359202 5.948874 0.000000 7.263108 4.007650 6.402760 2.118888 3.903246 3.068741 2.630932 5.196193 3.315321 4.949895 2.698961 5.667990 3.555918 6.179932 5.227182 4.645352 1.102927 3.399751 6.091140 5.235828 3.815248 3.705971 3.108102 4.988622 6.527032 3.509487 7.393267 6.220961 5.336880 1.788897 0.000000 8.897897 5.126646 7.852464 2.175199 5.333190 4.416119 3.474335 6.227156 4.047921 6.543843 2.816869 6.942663 4.971981 7.759728 6.890425 6.221129 1.120790 2.787547 7.065027 6.009369 4.128876 3.790462 2.663850 6.335299 7.685812 4.689085 8.839406 7.923235 6.872390 1.801782 1.800329 0.000000 10.136093 6.432355 9.410551 2.179148 6.485450 5.227145 4.237127 7.702385 5.177231 7.713170 2.796509 8.697808 5.463350 9.094694 7.821847 6.841129 2.798255 1.120712 8.275696 7.605879 5.267109 3.007693 2.664421 8.309810 9.532996 4.782203 10.427751 8.871856 7.301787 3.131031 3.813066 2.671403 0.000000 9.494294 6.330317 9.148492 2.122247 6.071889 4.673580 4.038094 7.726090 5.253680 7.137946 2.676326 8.700988 4.556090 8.596292 7.001907 5.863400 3.402573 1.105206 8.167693 7.873999 5.624550 2.321463 3.122955 8.410557 9.649096 3.699324 10.160896 7.994997 6.169286 3.671514 4.224515 3.809510 1.800077 0.000000 9.904631 6.822519 9.505084 2.120003 6.520605 5.149308 4.609244 8.204986 5.799011 7.528656 3.405314 8.970865 4.943583 8.985319 7.337517 6.177119 2.678329 1.104649 8.843710 8.288910 6.178676 3.585791 3.801071 8.467401 9.903424 4.061349 10.525088 8.299568 6.410817 2.433817 3.671641 3.111308 1.798368 1.788321 0.000000 0.8495417 0.2609980 0.2138066 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9184 LenP2D= 30228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.811271490126 -781.737476162468 0.073795327658 -782.018523449784 -0.281047287315 -782.080228304598 -0.061704854814 -782.126724923139 -0.046496618541 -782.132383135985 -0.005658212845 -782.133149776104 -0.000766640120 -782.133233741790 -0.000083965685 -782.133238628291 -0.000004886501 -782.133317331475 -0.000078703184 -782.133317357992 -0.000000026517 -782.133317744950 -0.000000386958 -782.133317864672 -0.000000119722 -782.133317895158 -0.000000030486 -782.133317896438 -0.000000001280 -782.133317896442 -0.000000000004 -782.133317896518 -0.000000000076 -782.133317896494 0.000000000025 -782.133317896 18 7.787171949941e+02 -4.444102055698e+03 1.571765770661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17387360e+00 2.13223566e+00 -1.12056588e-01 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 8 7 7 7 6 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 1 1 1 1 -0.048142952 -0.052118379 -0.004105238 0.004129388 0.009400410 -0.001176070 0.018137604 0.012051864 0.001174703 0.012371440 0.013834482 -0.003861495 0.008977163 0.004498191 -0.001890371 -0.003299653 0.010566502 -0.004203434 0.001781418 0.001962694 0.000059061 0.001518540 0.002992602 -0.006009520 -0.013387403 -0.013420930 0.005342845 0.000322887 0.012049843 -0.002499374 0.003109273 -0.013427162 -0.002146046 -0.002357661 0.001384931 0.004853186 0.015477368 -0.002856830 -0.002442847 0.014900995 0.045215569 0.004661331 -0.004266052 -0.014604448 0.005545996 -0.007623030 -0.009130019 0.003862272 -0.010270783 -0.014582583 0.000871739 -0.010479055 -0.013999625 0.004547114 -0.000282175 0.002013187 0.006679999 0.002298850 -0.005630144 0.001604464 0.001905116 0.010058122 -0.003644079 0.002742964 0.002159250 0.004644998 0.002300409 0.003348773 0.000934534 -0.000840204 0.002379477 -0.006485459 0.000375525 -0.005611492 -0.001965588 0.000703661 0.000456960 0.000535015 -0.002555578 -0.006276204 0.000035107 -0.001193036 0.002357526 -0.001023274 0.000544112 -0.004450639 0.001629617 0.002202307 -0.001216081 0.001175664 0.000541532 0.000972171 -0.000404126 0.005824044 0.009552071 -0.003503790 0.003513715 0.010508438 -0.001801406 -0.000088934 -0.000416486 -0.002870482 0.001108207 -0.000022041 0.001874955 0.052118379 0.010404904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.143421895155 -782.143474618652 -0.000052723497 -782.143469270088 0.000005348564 -782.143475472691 -0.000006202603 -782.143584250582 -0.000108777891 -782.143584595130 -0.000000344548 -782.143584512718 0.000000082412 -782.143584667150 -0.000000154432 -782.143584683184 -0.000000016034 -782.143584683445 -0.000000000260 -782.143584683600 -0.000000000156 -782.143584683610 -0.000000000010 -782.143584684 12 7.782917160229e+02 -4.419121219024e+03 1.559464118780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.720896 -14.052593 -14.024230 -13.988810 -9.996618 -9.958812 -9.958728 -9.942298 -9.932095 -9.925254 -9.915391 -9.909613 -9.904170 -9.902734 -9.901174 -9.898657 -9.896100 -9.893617 -0.936845 -0.911013 -0.842498 -0.834574 -0.771924 -0.739711 -0.701831 -0.669166 -0.662643 -0.633843 -0.632603 -0.606398 -0.564793 -0.550281 -0.534527 -0.523815 -0.491714 -0.479081 -0.465885 -0.443911 -0.423052 -0.420214 -0.417210 -0.414606 -0.404966 -0.396927 -0.392022 -0.377362 -0.362975 -0.360523 -0.355877 -0.344294 -0.340904 -0.332569 -0.331460 -0.326201 -0.318528 -0.316456 -0.304320 -0.296682 -0.286665 -0.240145 -0.212989 -0.201540 -0.196041 -0.179986 -0.160509 -0.067050 -0.016588 -0.002348 0.036205 0.051845 0.074253 0.077993 0.082810 0.096304 0.101082 0.105370 0.111746 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3.061202 3.786424 3.916799 5.158248 57.410060 57.409466 57.404580 57.401790 57.389781 57.385792 57.397874 57.411234 57.405360 57.398499 57.398821 57.401642 57.392999 57.382406 80.073640 80.073078 80.072396 105.844146 7.782917160229D+02 PT2342.500S 2017-11-26T01:27:35.000+01:00 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 O N N N C 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 H H H H -0.252279 -0.171062 -0.361603 -0.097653 0.122978 0.109173 0.387669 -0.353740 -0.481622 0.219179 -0.516654 -0.436604 -0.398675 0.108328 -0.399653 -0.244874 -0.638964 -0.626301 0.241274 0.207857 0.277281 0.223276 0.191701 0.244771 0.224582 0.281662 0.318670 0.265642 0.228988 0.223831 0.255274 0.194420 0.195816 0.228756 0.228556 0.00000 -9.95881 -9.95873 -9.94230 -9.93210 -9.92525 -9.91539 -9.90961 -9.90417 -9.90273 -9.90117 -9.89866 -9.89610 -9.89362 -0.93685 -0.91101 -0.84250 -0.83457 -0.77192 -0.73971 -0.70183 -0.66917 -0.66264 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 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 1.13251 0.85921 0.97017 0.86615 1.14029 1.19532 1.04128 0.31503 0.38043 0.39072 1.15915 0.83105 0.82275 0.70082 0.97619 0.98427 1.13318 0.08690 0.10417 0.37217 1.15916 0.83116 0.82267 0.70906 0.97332 0.94771 1.19121 0.17057 0.06835 0.48384 1.15941 0.83092 0.83448 0.72724 0.96244 1.13427 0.90816 0.14888 0.31153 0.06826 1.17430 0.81376 0.75214 0.36996 0.95077 0.81256 0.83254 -0.05868 0.02848 0.17754 1.17430 0.81376 0.74670 0.49707 0.88307 0.91838 0.82475 -0.14733 -0.02352 0.19560 1.17428 0.81392 0.74406 0.38605 0.90081 0.88475 0.83411 -0.20468 -0.11596 0.19364 1.17430 0.81424 0.73640 0.61946 0.85678 0.86335 0.92581 0.06203 0.13744 0.14737 1.17434 0.81407 0.75086 0.53779 0.79852 0.95822 0.84581 0.12062 0.21205 0.25955 1.17428 0.81393 0.74577 0.45061 0.87809 0.91577 0.83617 -0.09351 -0.11083 0.20114 1.17432 0.81412 0.72763 0.68913 0.86789 0.92530 0.84743 0.10049 0.24993 0.11662 1.17429 0.81431 0.73097 0.64242 0.87693 0.84796 0.91840 0.13446 0.12533 0.16088 1.17439 0.81395 0.75397 0.57825 0.95152 0.90048 0.75569 0.15862 0.10618 0.21748 1.17454 0.81397 0.78948 0.24357 0.90874 0.83898 0.73801 0.13324 0.05900 0.18421 1.17440 0.81399 0.75247 0.59677 0.94716 0.89864 0.75714 0.10779 0.10704 0.22384 1.17438 0.81413 0.75020 0.53096 0.90643 0.92293 0.78785 -0.05514 0.16504 0.24824 1.17429 0.81434 0.73288 0.69351 0.95416 0.88216 0.84013 0.23000 0.17570 0.12996 1.17430 0.81433 0.73466 0.68115 0.81007 0.92517 0.93878 0.10623 0.20861 0.22172 0.51069 0.24703 0.51360 0.27973 0.51549 0.21744 0.51304 0.26447 0.51094 0.30311 0.51013 0.24679 0.51349 0.26423 0.51188 0.21638 0.49199 0.18576 0.50944 0.21886 0.51589 0.25912 0.51357 0.26464 0.51217 0.23652 0.50857 0.30994 0.50881 0.30602 0.51357 0.26100 0.51316 0.26108 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 O N N N C 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 H H H H -0.291106 -0.170652 -0.357059 -0.085596 0.146622 0.117214 0.389037 -0.337172 -0.471842 0.188589 -0.512849 -0.425935 -0.410538 0.116248 -0.379225 -0.245029 -0.627142 -0.615022 0.242282 0.206669 0.267078 0.222489 0.185953 0.243076 0.222278 0.271741 0.322247 0.271698 0.224986 0.221797 0.251310 0.181483 0.185175 0.225430 0.225765 0.00000 1.13232949e+00 2.19563315e+00 -2.06665850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8781 5.5807 -0.5253 6.3011 -109.6562 -93.3528 -107.3054 -16.5112 -0.2557 -2.2752 -6.2181 10.0853 -3.8673 -16.5112 -0.2557 -2.2752 52.0011 -3.4616 -12.4659 -31.2054 56.7748 -8.5227 -9.2305 -4.9983 -4.3749 -0.4062 -5039.0854 -1318.5890 -424.5013 -197.8158 54.9849 72.0636 70.0721 37.7993 122.9688 -1013.7105 -879.0280 -313.7743 48.4084 -10.3239 34.3686 0 -782.1435847 9.323E-9 6.097E-5 -4.6229948,7.4982051,-2.8752103,-12.2756434,-0.1900799,-1.6915556 C01 [X(C14H17N3O1)] 1.1323295 2.1956331 -0.2066659 @ -0.000031972 -0.000026138 -0.000040330 0.000114564 0.000043565 0.000002535 0.000152573 -0.000035420 -0.000054272 -0.000090556 -0.000069699 0.000050591 0.000005570 -0.000082490 -0.000062063 -0.000079334 0.000028892 0.000072172 0.000047873 -0.000021241 -0.000067610 0.000003691 0.000017226 -0.000121801 -0.000025249 0.000004224 0.000134458 0.000106790 0.000099643 -0.000071215 -0.000082845 -0.000041027 -0.000209008 -0.000058256 -0.000006379 0.000097153 0.000051056 -0.000011762 0.000009236 -0.000142610 0.000128286 0.000125247 0.000028082 -0.000038309 0.000008311 -0.000023846 -0.000003609 0.000002893 -0.000088228 0.000020117 0.000171895 0.000148448 -0.000147782 -0.000045165 -0.000019505 -0.000006191 0.000030154 0.000030596 -0.000040225 -0.000010035 -0.000007813 0.000031344 0.000006779 0.000017803 0.000018968 0.000053208 0.000027483 0.000043634 0.000046584 -0.000019740 -0.000014370 -0.000029886 -0.000031408 -0.000032954 -0.000003242 0.000001447 0.000008792 0.000003175 -0.000052717 -0.000022667 0.000003900 -0.000012668 0.000004002 -0.000018024 -0.000002425 -0.000007822 -0.000010124 -0.000000734 0.000009521 -0.000027745 0.000007719 0.000006121 -0.000011882 0.000032338 0.000035190 -0.000029855 0.000008545 0.000063654 -0.000001346 0.000005383 0.000019596 0.000011057 -0.000020056 0.000025307 -0.000015744 226.1692999999999 AuxInfo=1/0/N:17,18,16,13,15,12,8,11,9,7,6,10,5,14,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNC3C3C3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s2s7;s5;s4s7;s3s8;s6;s1s3s10;s10;s13s15;s4;s4;s8;s8;s9;s11;s11;s12;s12;s13;s3;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000213865 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,16,13,15,12,8,11,9,7,6,10,5,14,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNC3C3C3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s2s7;s5;s4s7;s3s8;s6;s1s3s10;s10;s13s15;s4;s4;s8;s8;s9;s11;s11;s12;s12;s13;s3;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8357.inp" -scrdir="/scratch/" chk=000213865-Freq.chk nprocshared=4 mem=7GB #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 000213865 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 16 14 14 14 12 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 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 (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| 0.000251 0.000072 0.058213 0.014921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.987562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.2218229850 214 500 214 65 65 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 35 35 35 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,16,13,15,12,8,11,9,7,6,10,5,14,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNC3C3C3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s2s7;s5;s4s7;s3s8;s6;s1s3s10;s10;s13s15;s4;s4;s8;s8;s9;s11;s11;s12;s12;s13;s3;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.520296 0.000000 2.296824 3.143058 0.000000 8.052574 4.706702 7.473428 0.000000 3.748152 1.403224 3.092954 4.499439 0.000000 4.916637 2.287790 4.530379 3.191144 1.446172 0.000000 6.074737 2.296638 5.244009 2.504349 2.342334 1.452513 0.000000 4.452591 1.466568 2.515782 6.089714 2.563549 3.718709 3.704714 0.000000 5.840540 1.407577 4.544854 3.696509 2.284961 2.274757 1.390290 2.545720 0.000000 2.425829 2.582601 2.507927 5.633228 1.427271 2.507106 3.702527 3.228015 3.690827 0.000000 7.500496 3.755584 6.751395 1.487471 3.810191 2.652587 1.507481 5.096284 2.586301 5.106739 0.000000 3.690944 2.484498 1.467844 6.905291 2.999396 4.345630 4.689765 1.543688 3.742382 3.067562 6.150245 0.000000 5.107754 3.627422 5.307554 3.382058 2.479499 1.415900 2.621675 4.992616 3.671664 2.901436 3.319749 5.397785 0.000000 1.274729 3.283316 1.395862 7.047475 2.630195 3.934647 4.968260 3.251777 4.627870 1.501625 6.437870 2.578938 4.396543 0.000000 2.810231 3.785013 3.740795 5.689390 2.419251 2.814646 4.242687 4.620374 4.639209 1.418851 5.425806 4.434049 2.457698 2.473815 0.000000 4.220392 4.193740 4.974322 4.746827 2.816789 2.430149 3.841253 5.341487 4.642961 2.486340 4.710296 5.418997 1.409300 3.809797 1.417086 0.000000 8.191762 4.794161 7.392822 1.475875 4.716085 3.663836 3.009035 6.036793 3.869904 5.821169 2.470912 6.657438 4.003063 7.125233 5.997166 5.224645 0.000000 9.422469 6.071548 8.909602 1.475687 5.896144 4.540534 3.803338 7.439094 4.955624 7.015397 2.450438 8.339467 4.554118 8.453347 6.968982 5.894393 2.449750 0.000000 4.419587 2.131676 2.671661 6.727089 3.056648 4.218200 4.243909 1.107600 3.129920 3.545729 5.591643 2.173842 5.433435 3.376634 4.910354 5.701533 6.861595 8.011333 0.000000 5.508528 2.088408 3.438584 6.208934 3.399536 4.333350 3.974499 1.105273 2.638923 4.238161 5.198013 2.177832 5.691686 4.304603 5.601881 6.207775 6.019273 7.497599 1.792745 0.000000 6.683600 2.171454 5.142246 4.175352 3.309165 3.345693 2.245182 2.804038 1.089389 4.673558 2.998098 4.134273 4.722379 5.449196 5.700968 5.730946 4.242815 5.276241 3.325593 2.469841 0.000000 7.738243 4.295506 7.206668 2.093997 4.220374 3.010355 2.150845 5.636957 3.234387 5.417906 1.109368 6.762961 3.434428 6.771204 5.602062 4.787875 3.395566 2.580817 5.950963 5.840021 3.662055 0.000000 8.199996 4.062483 7.183629 2.168926 4.465143 3.533269 2.151118 5.218588 2.696967 5.849427 1.122973 6.396495 4.385215 7.065941 6.347419 5.752128 2.783251 2.784453 5.709954 5.090366 2.671783 1.788025 0.000000 4.053981 2.638836 2.138382 6.479013 2.995723 4.173420 4.527982 2.171255 3.727770 3.131335 5.933616 1.108275 5.155788 2.929409 4.357196 5.218225 6.036741 7.936984 3.079538 2.574101 4.172905 6.673077 6.207516 0.000000 4.359063 3.406000 2.080688 7.838164 4.083117 5.410042 5.628417 2.163145 4.546469 4.128417 7.045408 1.104014 6.496489 3.419083 5.481396 6.512190 7.510985 9.254245 2.572502 2.402185 4.729550 7.683024 7.172568 1.784153 0.000000 6.175761 4.460070 6.382929 2.832178 3.468244 2.173195 2.929879 5.887840 4.205978 3.995340 3.101759 6.388861 1.094293 5.490423 3.459690 2.194351 3.664887 3.773910 6.343934 6.484749 5.167346 3.085620 4.221166 6.090786 7.476965 0.000000 2.408279 4.112169 1.022976 8.496365 4.098875 5.534840 6.254172 3.292029 5.507423 3.389811 7.760943 2.148983 6.256265 2.025093 4.488717 5.806464 8.397019 9.932060 3.264235 4.109612 6.033810 8.195828 8.170080 2.851445 2.282966 7.341627 0.000000 2.405288 4.700908 3.959682 6.734635 3.401793 3.909294 5.334058 5.336761 5.667952 2.146651 6.514396 4.920562 3.451554 2.590617 1.094890 2.189892 7.010778 7.987571 5.542458 6.363986 6.709718 6.656468 7.441765 4.889098 5.881005 4.371534 4.503141 0.000000 4.830503 5.287782 5.894605 5.287640 3.911586 3.427629 4.773450 6.427318 5.683030 3.463649 5.448793 6.437244 2.174583 4.646072 2.172790 1.095133 5.811020 6.274086 6.763594 7.300332 6.765511 5.427765 6.538612 6.204069 7.518764 2.535887 6.658291 2.511849 0.000000 8.740374 5.718576 8.103482 2.118039 5.476550 4.392853 3.979168 6.963674 4.907404 6.428919 3.418155 7.439181 4.433782 7.748818 6.417002 5.534199 1.104632 2.681663 7.820119 6.987693 5.329332 4.203601 3.802158 6.727018 8.305146 3.950028 9.093752 7.359202 5.948875 0.000000 7.263107 4.007649 6.402760 2.118888 3.903246 3.068741 2.630932 5.196193 3.315321 4.949894 2.698962 5.667989 3.555918 6.179932 5.227181 4.645352 1.102928 3.399751 6.091140 5.235828 3.815248 3.705971 3.108102 4.988621 6.527032 3.509488 7.393266 6.220960 5.336881 1.788898 0.000000 8.897897 5.126646 7.852464 2.175199 5.333190 4.416119 3.474335 6.227156 4.047921 6.543843 2.816869 6.942662 4.971981 7.759728 6.890425 6.221130 1.120790 2.787548 7.065027 6.009368 4.128876 3.790463 2.663850 6.335299 7.685812 4.689085 8.839407 7.923235 6.872391 1.801782 1.800330 0.000000 10.136093 6.432356 9.410552 2.179148 6.485450 5.227145 4.237127 7.702385 5.177232 7.713170 2.796509 8.697808 5.463351 9.094694 7.821847 6.841129 2.798255 1.120713 8.275696 7.605879 5.267109 3.007693 2.664421 8.309810 9.532997 4.782204 10.427751 8.871856 7.301788 3.131031 3.813067 2.671404 0.000000 9.494294 6.330318 9.148491 2.122247 6.071890 4.673580 4.038093 7.726090 5.253680 7.137945 2.676326 8.700987 4.556090 8.596292 7.001906 5.863399 3.402572 1.105206 8.167693 7.873999 5.624551 2.321463 3.122955 8.410557 9.649097 3.699324 10.160896 7.994996 6.169286 3.671514 4.224515 3.809510 1.800077 0.000000 9.904631 6.822519 9.505084 2.120004 6.520606 5.149308 4.609244 8.204986 5.799011 7.528656 3.405314 8.970864 4.943583 8.985320 7.337517 6.177119 2.678329 1.104648 8.843711 8.288911 6.178676 3.585791 3.801071 8.467402 9.903425 4.061349 10.525088 8.299568 6.410818 2.433817 3.671642 3.111309 1.798368 1.788321 0.000000 C14H17N3O 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,16,13,15,12,8,11,9,7,6,10,5,14,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:35O1NNNC3C3C3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s2s7;s5;s4s7;s3s8;s6;s1s3s10;s10;s13s15;s4;s4;s8;s8;s9;s11;s11;s12;s12;s13;s3;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8495417 0.2609980 0.2138066 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= 10153 NPrTT= 51789 LenC2= 9184 LenP2D= 30228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.33D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -781.824952679751 -781.696605967109 0.128346712642 -782.013513646599 -0.316907679490 -782.070205698239 -0.056692051640 -782.133808781518 -0.063603083279 -782.142375824318 -0.008567042800 -782.143505148481 -0.001129324163 -782.143633237037 -0.000128088556 -782.143640221621 -0.000006984584 -782.143605604569 0.000034617051 -782.143605442682 0.000000161888 -782.143606049079 -0.000000606398 -782.143606180649 -0.000000131569 -782.143606246014 -0.000000065365 -782.143606248327 -0.000000002312 -782.143606248436 -0.000000000110 -782.143606248467 -0.000000000030 -782.143606248460 0.000000000006 -782.143606248 18 7.782916134858e+02 -4.419121201948e+03 1.559464159228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605923. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 4.70D+02 1.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.67D+02 1.95D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 6.07D-01 6.28D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 2.58D-04 1.37D-03. 68 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 2.56D-08 1.53D-05. 9 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.93D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.16D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.602 -0.094 196.745 7.234 3.531 102.639 397.222 7.470 423.858 15.831 11.984 164.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2672.900S 2017-11-26T01:44:15.000+01:00 -18.72090 -14.05260 -14.02425 -13.98882 -9.99663 -9.95882 -9.95874 -9.94229 -9.93209 -9.92526 -9.91539 -9.90961 -9.90417 -9.90272 -9.90117 -9.89864 -9.89609 -9.89360 -0.93685 -0.91101 -0.84250 -0.83458 -0.77191 -0.73971 -0.70183 -0.66917 -0.66264 -0.63385 -0.63260 -0.60640 -0.56479 -0.55028 -0.53453 -0.52381 -0.49171 -0.47908 -0.46589 -0.44391 -0.42305 -0.42022 -0.41721 -0.41461 -0.40497 -0.39693 -0.39202 -0.37736 -0.36298 -0.36052 -0.35588 -0.34430 -0.34090 -0.33257 -0.33146 -0.32620 -0.31853 -0.31646 -0.30432 -0.29668 -0.28666 -0.24014 -0.21300 -0.20153 -0.19604 -0.17998 -0.16051 -0.06704 -0.01658 -0.00234 0.03621 0.05182 0.07425 0.07799 0.08281 0.09630 0.10108 0.10537 0.11175 0.11456 0.12392 0.12669 0.13720 0.14193 0.14403 0.15042 0.15285 0.16050 0.16433 0.16449 0.17067 0.18399 0.18867 0.19472 0.19643 0.20656 0.21255 0.21478 0.22574 0.23216 0.24064 0.24490 0.24609 0.25196 0.25847 0.25972 0.27258 0.27975 0.28999 0.29665 0.30485 0.31173 0.31943 0.32341 0.32736 0.33409 0.33909 0.35605 0.36152 0.36923 0.37502 0.37921 0.38299 0.38477 0.39780 0.40275 0.40765 0.41047 0.41783 0.42071 0.44493 0.44761 0.45162 0.46873 0.47437 0.47918 0.49437 0.52099 0.52824 0.55013 0.55255 0.56334 0.56617 0.59098 0.60391 0.61083 0.64161 0.65140 0.65866 0.67873 0.68251 0.71838 0.73376 0.74903 0.76401 0.78793 0.80034 0.81197 0.82925 0.84260 0.84623 0.87113 0.89129 0.90016 0.92488 0.93563 0.95045 0.96243 0.97113 0.97935 0.98933 1.00123 1.03500 1.04095 1.04705 1.06483 1.08017 1.10016 1.10244 1.11793 1.12758 1.13503 1.15538 1.17880 1.18377 1.19590 1.20880 1.24475 1.26037 1.30736 1.31825 1.33317 1.38795 1.42502 1.45988 1.51404 1.54905 1.70983 22.31023 22.49101 22.52282 22.52696 22.54463 22.59410 22.59990 22.62024 22.62461 22.63940 22.69017 22.73132 22.77152 22.80868 31.48560 31.52244 31.53106 41.57511 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 O N N N C 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 H H H H -0.291080 -0.170697 -0.356953 -0.085498 0.146626 0.117407 0.388872 -0.337116 -0.471662 0.188529 -0.512916 -0.426012 -0.410599 0.116124 -0.379294 -0.245030 -0.627158 -0.615220 0.242303 0.206662 0.267021 0.222517 0.185990 0.243122 0.222286 0.271741 0.322261 0.271705 0.224983 0.221794 0.251317 0.181496 0.185196 0.225471 0.225810 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 O N N N C C C C C C C C C C C C C C -0.291080 -0.170697 -0.034692 -0.085498 0.146626 0.117407 0.388872 0.111849 -0.204642 0.188529 -0.104409 0.039396 -0.138857 0.116124 -0.107589 -0.020046 0.027449 0.021257 0.00000 -9.58104040e-01 -2.26858553e+00 2.87909966e-01 2.28602285e+02 -9.35531067e-02 1.96745022e+02 7.23390735e+00 3.53082435e+00 1.02638524e+02 -13.2889 -0.0005 0.0007 0.0008 2.1998 4.7275 36.2701 45.6871 65.0786 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 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 35.6329 45.3697 64.9850 79.3257 112.4945 157.0549 194.0798 221.3450 235.0288 236.9888 242.2667 271.6521 291.0209 319.8301 331.5291 346.0691 392.0766 402.0915 446.5745 456.1525 505.0899 528.3665 566.8973 579.6484 590.2616 604.2822 620.0272 641.8622 693.6316 732.9711 754.4942 771.3019 792.1455 815.2486 829.2427 858.3318 919.9831 946.1999 953.8556 978.3868 989.8088 1016.1875 1034.6375 1040.7562 1057.5641 1070.0589 1088.4061 1115.7387 1129.4438 1150.2481 1164.3351 1171.7374 1187.9987 1212.2698 1226.2873 1253.9398 1258.0202 1267.6235 1302.0378 1339.1624 1346.8235 1358.5474 1365.2920 1373.1334 1383.7235 1406.9109 1414.6170 1417.2922 1439.5425 1443.4396 1457.3653 1459.7277 1467.1636 1472.7273 1473.5399 1474.9616 1485.2972 1486.1227 1563.3287 1586.2349 1589.8358 1618.2047 2818.7383 2842.0686 2857.8882 2979.3229 2980.6178 2988.0203 3016.2880 3027.6632 3053.6258 3068.0823 3075.6768 3088.9923 3138.1285 3158.9124 3170.6662 3209.1175 3533.1351 3.0159 4.1002 3.5593 4.3395 3.9724 3.6719 3.2144 1.8174 1.4331 1.9636 2.5109 2.3775 2.4100 3.7665 2.4776 3.8869 3.3199 5.2141 2.6626 3.6264 4.3906 4.3520 3.3415 1.8459 2.9232 3.1542 3.0558 3.9894 4.2205 6.1924 2.4242 2.5612 2.1059 2.8048 2.3238 3.6995 2.7173 1.3849 2.3612 1.7723 1.3410 2.4836 1.6164 3.1006 2.1960 2.3736 1.2590 2.3664 1.5029 2.8261 1.3723 1.8533 1.5134 2.0443 1.4191 1.3798 2.5153 1.6167 2.0859 1.9850 1.8691 1.7047 1.8271 1.8044 2.5967 2.1827 1.1559 2.6531 1.2257 2.3823 1.0470 1.0769 1.1618 1.1784 1.0585 1.6847 1.2038 1.5564 6.8897 4.6856 6.7361 6.9038 1.0706 1.0573 1.0575 1.0855 1.0665 1.0613 1.0716 1.0721 1.1020 1.0976 1.1010 1.1004 1.0866 1.0918 1.0985 1.0980 1.0764 0.0023 0.0050 0.0089 0.0161 0.0296 0.0534 0.0713 0.0525 0.0466 0.0650 0.0868 0.1034 0.1203 0.2270 0.1604 0.2743 0.3007 0.4967 0.3129 0.4446 0.6600 0.7158 0.6327 0.3654 0.6001 0.6786 0.6921 0.9684 1.1964 1.9601 0.8131 0.8977 0.7786 1.0983 0.9415 1.6058 1.3550 0.7305 1.2658 0.9995 0.7741 1.5111 1.0195 1.9787 1.4471 1.6013 0.8787 1.7357 1.1296 2.2030 1.0961 1.4992 1.2585 1.7701 1.2573 1.2782 2.3454 1.5306 2.0835 2.0974 1.9976 1.8537 2.0066 2.0045 2.9294 2.5455 1.3628 3.1399 1.4965 2.9245 1.3102 1.3519 1.4735 1.5059 1.3542 2.1594 1.5647 2.0252 9.9210 6.9462 10.0314 10.6514 5.0119 5.0319 5.0888 5.6769 5.5822 5.5827 5.7442 5.7902 6.0543 6.0874 6.1368 6.1865 6.3049 6.4189 6.5066 6.6624 7.9167 0.1421 0.0661 1.1952 5.2059 0.3666 3.4452 0.3721 1.0845 0.6738 3.0091 3.1538 2.2556 1.0950 5.9277 11.9749 2.2679 0.6194 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