Gaussian 09 GINC-KIMIK2023 CBGUSER 000005594 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.0759999999998 0 1 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20219.inp" -scrdir="/scratch/" chk=000005594.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005594 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 35 35 16 16 12 12 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 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 3 3 0 0 0 0 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 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 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 R38 R39 R40 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 18 19 12 14 14 7 8 10 21 7 9 11 22 13 23 9 24 25 26 27 12 28 29 12 30 31 32 33 34 35 15 16 17 19 36 18 37 20 20 38 1.7211 1.7211 1.4236 1.3608 1.2212 1.5365 1.5387 1.5413 1.0951 1.5364 1.5387 1.5413 1.095 1.5283 1.0972 1.5368 1.095 1.0964 1.0963 1.095 1.5352 1.0939 1.0981 1.5345 1.0981 1.0973 1.0981 1.0951 1.0952 1.0937 1.4848 1.3799 1.3801 1.3949 1.0869 1.3948 1.0868 1.3949 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 13 5 5 5 9 9 24 6 6 6 8 8 26 5 5 5 12 12 28 6 6 6 12 12 30 3 3 3 10 10 11 7 7 7 33 33 34 3 3 4 14 14 16 15 15 19 15 15 18 1 1 17 2 2 16 18 18 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 8 10 21 10 21 21 9 11 22 11 22 22 6 13 23 13 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 10 11 32 11 32 32 33 34 35 34 35 35 4 15 15 16 17 17 19 36 36 18 37 37 17 20 20 16 20 20 19 38 38 115.9822 103.4078 108.49 112.4513 111.1461 111.5708 109.6237 103.4089 108.4815 112.5143 111.1654 111.5731 109.5524 99.9113 113.3576 111.3177 113.3569 111.3266 107.5462 105.3757 112.6468 110.341 111.9919 109.5106 106.9906 105.3625 110.3455 112.6308 109.5154 112.007 106.9959 112.8153 106.6765 109.4664 111.5436 110.0144 106.052 112.8314 109.4537 110.1177 109.6837 109.0515 105.4371 110.0304 109.0928 107.6675 112.5912 109.3815 107.9361 110.2108 110.2098 113.1526 107.845 107.6166 107.6179 126.0462 110.6879 123.2659 118.9134 118.9206 122.166 118.9199 120.9682 120.1116 118.919 121.7187 119.3566 120.0001 120.001 119.9989 119.9928 120.0072 120.0 119.9962 120.0019 120.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 12 12 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 5 5 5 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 4 4 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 1 1 17 17 2 2 16 16 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 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 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 10 11 32 4 15 6 13 23 6 13 23 6 13 23 9 24 25 9 24 25 9 24 25 12 28 29 12 28 29 12 28 29 5 13 23 5 13 23 5 13 23 8 26 27 8 26 27 8 26 27 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 6 26 27 6 26 27 6 26 27 3 11 32 3 11 32 3 11 32 3 10 32 3 10 32 3 10 32 16 17 16 17 19 36 19 36 18 37 18 37 2 20 2 20 1 20 1 20 19 38 19 38 18 38 18 38 -58.2344 177.7871 60.8979 -0.0013 -179.9391 44.9902 -75.9305 162.6679 -73.0931 165.9862 44.5846 165.4844 44.5638 -76.8379 -28.1338 -150.5153 89.9889 88.0828 -34.2987 -153.7945 -149.2253 88.3932 -31.1026 59.3177 -177.87 -63.5372 -53.7301 69.0823 -176.5849 -177.5382 -54.7258 59.607 -45.0043 75.9168 -162.6754 73.0979 -165.981 -44.5732 -165.5347 -44.6135 76.7943 28.1671 -89.956 150.549 -88.0491 153.8278 34.3328 149.3355 31.2124 -88.2826 -59.3485 63.0831 178.5519 53.706 176.1376 -68.3936 177.4801 -60.0883 55.3804 177.032 -64.0542 56.4894 64.0326 -177.0536 -56.5101 -59.4732 59.4406 179.9842 -0.0192 118.6607 -122.8017 122.7829 -118.5373 0.0003 -118.6986 -0.0188 118.5189 -162.5748 -40.6514 79.346 77.3731 -160.7036 -40.7061 -40.0263 81.8971 -158.1055 163.1193 40.6667 -80.1623 40.8167 -81.6359 157.5351 -74.1834 163.364 42.5351 149.9417 -30.0997 -29.9982 149.9603 179.9698 -0.2361 0.0126 179.8067 -179.9749 -0.8479 -0.0177 179.1092 -179.9694 -0.0082 0.2346 -179.8041 179.9754 0.0185 0.8275 -179.1295 -179.9716 0.0205 -0.0146 179.9775 179.9706 -0.0215 0.0094 -179.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11254 LenP2D= 35504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.26D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00364 0.00390 0.00448 0.00485 0.00921 0.01441 0.01919 0.02112 0.02149 0.02157 0.02159 0.02163 0.02183 0.02245 0.02257 0.02330 0.02364 0.02453 0.02609 0.03571 0.03903 0.04025 0.04178 0.04222 0.04559 0.04609 0.04746 0.04841 0.04948 0.05183 0.05433 0.05504 0.05526 0.05559 0.06207 0.06470 0.06865 0.07084 0.07134 0.07229 0.07918 0.08017 0.08058 0.08190 0.08817 0.09433 0.10040 0.10588 0.14162 0.15167 0.15534 0.15996 0.16000 0.16002 0.16042 0.16147 0.17385 0.17655 0.18694 0.23532 0.23646 0.24338 0.24752 0.24971 0.24997 0.25003 0.25608 0.26024 0.26196 0.26348 0.26890 0.27803 0.28647 0.28720 0.29099 0.29309 0.30242 0.32155 0.33475 0.33869 0.33919 0.33944 0.33974 0.34080 0.34088 0.34131 0.34220 0.34230 0.34238 0.34241 0.34261 0.34301 0.34398 0.34539 0.35032 0.35125 0.35189 0.36285 0.42699 0.43246 0.44004 0.46494 0.46804 0.48561 0.49961 0.55264 0.94536 RFO step: Lambda=-3.56691124D-08. 1 2 0.00127682 0.00000090 0.00000053 0.00000001 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 R38 R39 R40 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.43993 3.43735 2.84645 2.62582 2.37473 2.94456 2.95566 2.93822 2.08982 2.94578 2.95509 2.93983 2.08990 2.91402 2.09572 2.97088 2.08861 2.08737 2.08733 2.08933 2.91843 2.08930 2.09322 2.90745 2.09257 2.09062 2.08801 2.09038 2.09041 2.08859 2.83223 2.67945 2.67952 2.65316 2.06635 2.65536 2.06290 2.66399 2.66475 2.06472 2.04146 1.79836 1.89997 1.95922 1.94868 1.95176 1.90409 1.79751 1.90047 1.95870 1.95061 1.95143 1.90342 1.74289 1.98455 1.92798 1.98475 1.92794 1.89269 1.83318 1.94573 1.92883 1.96164 1.93263 1.86326 1.83445 1.92747 1.94703 1.93296 1.96064 1.86270 1.92804 1.93378 1.90979 1.90718 1.90241 1.88182 1.92708 1.91165 1.93459 1.90571 1.90918 1.87471 1.90818 1.85902 1.86084 1.98129 1.91135 1.93846 1.93603 1.93495 1.95496 1.87995 1.87780 1.87703 2.16438 1.95119 2.16762 2.05148 2.12313 2.10857 2.06935 2.08284 2.13100 2.06530 2.09480 2.12308 2.07886 2.06581 2.13851 2.08180 2.06621 2.13518 2.04946 2.11672 2.11701 -1.48163 2.65424 0.58310 -0.03132 3.11277 0.81036 -1.30987 2.84077 -1.26030 2.90265 0.77011 2.91302 0.79278 -1.33975 -0.50398 -2.63292 1.58102 1.53238 -0.59655 -2.66581 -2.61174 1.54251 -0.52674 1.06858 -3.09855 -1.02591 -0.90513 1.21093 -2.99962 -3.07124 -0.95518 1.11746 -0.81017 1.30992 -2.84061 1.26251 -2.90059 -0.76794 -2.91165 -0.79156 1.34109 0.50410 -1.58132 2.63337 -1.53326 2.66451 0.59601 2.61056 0.52514 -1.54335 -1.07261 1.02655 3.09209 0.90141 3.00058 -1.21707 3.06795 -1.11607 0.94947 3.08459 -1.11072 0.98607 1.10534 -3.08997 -0.99318 -1.04667 1.04121 3.13799 -0.00028 2.08148 -2.12068 2.11828 -2.08315 -0.00212 -2.08274 -0.00098 2.08005 -2.88223 -0.80941 1.36802 1.26918 -2.94118 -0.76375 -0.78331 1.28951 -2.81624 2.91117 0.81032 -1.35245 0.80844 -1.29241 2.82801 -1.23853 2.94380 0.78104 3.13350 -0.01272 -0.00559 3.13137 3.13728 -0.00349 0.00028 -3.14049 -3.13700 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-0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00004 0.00002 -0.00109 -0.00105 -0.00109 0.00012 0.00009 -0.00005 -0.00013 -0.00006 -0.00002 -0.00010 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00008 -0.00001 -0.00012 -0.00021 -0.00014 -0.00009 -0.00018 -0.00011 0.00010 0.00021 0.00010 0.00013 0.00025 0.00013 0.00010 0.00021 0.00010 0.00005 0.00017 0.00004 0.00013 0.00025 0.00012 0.00002 0.00013 0.00001 -0.00001 0.00000 0.00008 0.00000 0.00002 0.00009 0.00002 0.00003 0.00011 -0.00017 -0.00007 -0.00027 -0.00014 -0.00004 -0.00023 -0.00011 -0.00001 -0.00020 0.00030 0.00023 0.00025 0.00025 0.00018 0.00020 0.00031 0.00024 0.00027 0.00000 -0.00008 -0.00009 0.00012 0.00004 0.00003 0.00006 -0.00002 -0.00003 -0.00026 -0.00026 -0.00019 -0.00026 -0.00026 -0.00019 -0.00033 -0.00034 -0.00027 0.00006 0.00025 0.00013 0.00013 0.00032 0.00019 0.00006 0.00025 0.00013 -0.00109 -0.00113 -0.00112 -0.00116 -0.00004 0.00004 0.00000 0.00008 0.00012 0.00003 0.00008 -0.00001 -0.00004 -0.00007 -0.00012 -0.00015 -0.00010 -0.00010 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00003 0.00009 0.00005 0.00011 3.44004 3.43746 2.84656 2.62586 2.37462 2.94462 2.95561 2.93832 2.08980 2.94587 2.95507 2.93990 2.08988 2.91410 2.09568 2.97085 2.08861 2.08738 2.08733 2.08932 2.91833 2.08931 2.09320 2.90735 2.09260 2.09064 2.08799 2.09039 2.09042 2.08857 2.83232 2.67943 2.67958 2.65317 2.06634 2.65538 2.06289 2.66403 2.66478 2.06471 2.04151 1.79839 1.89984 1.95928 1.94869 1.95178 1.90409 1.79753 1.90041 1.95871 1.95070 1.95144 1.90336 1.74285 1.98464 1.92801 1.98480 1.92793 1.89257 1.83320 1.94581 1.92877 1.96166 1.93263 1.86320 1.83446 1.92740 1.94707 1.93298 1.96069 1.86266 1.92803 1.93372 1.90971 1.90730 1.90245 1.88180 1.92696 1.91156 1.93457 1.90590 1.90933 1.87460 1.90797 1.85913 1.86085 1.98130 1.91145 1.93845 1.93605 1.93493 1.95507 1.87990 1.87777 1.87700 2.16445 1.95113 2.16761 2.05155 2.12309 2.10854 2.06934 2.08283 2.13101 2.06533 2.09482 2.12304 2.07888 2.06579 2.13852 2.08178 2.06616 2.13524 2.04940 2.11676 2.11703 -1.48273 2.65319 0.58201 -0.03120 3.11286 0.81031 -1.31000 2.84071 -1.26032 2.90255 0.77008 2.91305 0.79273 -1.33974 -0.50396 -2.63299 1.58101 1.53227 -0.59676 -2.66594 -2.61183 1.54233 -0.52686 1.06868 -3.09833 -1.02581 -0.90499 1.21117 -2.99949 -3.07114 -0.95497 1.11755 -0.81012 1.31009 -2.84057 1.26264 -2.90034 -0.76782 -2.91163 -0.79143 1.34110 0.50409 -1.58132 2.63345 -1.53325 2.66452 0.59611 2.61058 0.52517 -1.54324 -1.07279 1.02648 3.09182 0.90128 3.00054 -1.21730 3.06784 -1.11608 0.94927 3.08489 -1.11049 0.98633 1.10559 -3.08979 -0.99298 -1.04636 1.04145 3.13826 -0.00028 2.08140 -2.12077 2.11840 -2.08310 -0.00209 -2.08268 -0.00100 2.08002 -2.88249 -0.80968 1.36783 1.26893 -2.94144 -0.76394 -0.78364 1.28917 -2.81651 2.91123 0.81057 -1.35232 0.80857 -1.29209 2.82820 -1.23847 2.94406 0.78116 3.13241 -0.01385 -0.00671 3.13021 3.13725 -0.00345 0.00029 -3.14041 -3.13688 0.00444 -0.00011 3.14121 -3.14113 -0.00039 -0.00046 3.14028 3.14072 0.00004 -0.00059 -3.14127 -3.14082 0.00018 -0.00014 3.14087 3.14106 0.00005 0.00032 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000009 0.008505 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.895395e-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 R38 R39 R40 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 17 18 19 20 18 19 12 14 14 7 8 10 21 7 9 11 22 13 23 9 24 25 26 27 12 28 29 12 30 31 32 33 34 35 15 16 17 19 36 18 37 20 20 38 1.8203 1.819 1.5063 1.3895 1.2567 1.5582 1.5641 1.5548 1.1059 1.5588 1.5638 1.5557 1.1059 1.542 1.109 1.5721 1.1052 1.1046 1.1046 1.1056 1.5444 1.1056 1.1077 1.5386 1.1073 1.1063 1.1049 1.1062 1.1062 1.1052 1.4987 1.4179 1.4179 1.404 1.0935 1.4052 1.0916 1.4097 1.4101 1.0926 -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 = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 7 7 7 8 8 10 7 7 7 9 9 11 5 5 5 6 6 13 5 5 5 9 9 24 6 6 6 8 8 26 5 5 5 12 12 28 6 6 6 12 12 30 3 3 3 10 10 11 7 7 7 33 33 34 3 3 4 14 14 16 15 15 19 15 15 18 1 1 17 2 2 16 18 18 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 8 10 21 10 21 21 9 11 22 11 22 22 6 13 23 13 23 23 9 24 25 24 25 25 8 26 27 26 27 27 12 28 29 28 29 29 12 30 31 30 31 31 10 11 32 11 32 32 33 34 35 34 35 35 4 15 15 16 17 17 19 36 36 18 37 37 17 20 20 16 20 20 19 38 38 116.9671 103.0385 108.8602 112.2551 111.6509 111.8276 109.0965 102.9899 108.8888 112.2254 111.762 111.8087 109.0581 99.8602 113.7061 110.465 113.7178 110.4626 108.4431 105.0333 111.4821 110.5139 112.3935 110.7313 106.7572 105.1061 110.4361 111.5565 110.7504 112.3366 106.725 110.4683 110.7974 109.4229 109.2732 108.9998 107.8203 110.4138 109.5293 110.8437 109.1889 109.3882 107.4128 109.3307 106.514 106.6184 113.5198 109.5123 111.0654 110.9266 110.8642 112.0111 107.7131 107.5902 107.546 124.0097 111.7948 124.1953 117.541 121.6463 120.8121 118.5649 119.3378 122.0972 118.3331 120.0234 121.6435 119.1102 118.3623 122.5276 119.2784 118.3849 122.3367 117.4256 121.2789 121.2955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 14 12 12 8 8 8 10 10 10 21 21 21 7 7 7 10 10 10 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 9 9 9 22 22 22 5 5 5 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 4 4 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 1 1 17 17 2 2 16 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 14 14 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 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 10 11 32 4 15 6 13 23 6 13 23 6 13 23 9 24 25 9 24 25 9 24 25 12 28 29 12 28 29 12 28 29 5 13 23 5 13 23 5 13 23 8 26 27 8 26 27 8 26 27 12 30 31 12 30 31 12 30 31 33 34 35 33 34 35 33 34 35 6 26 27 6 26 27 6 26 27 3 11 32 3 11 32 3 11 32 3 10 32 3 10 32 3 10 32 16 17 16 17 19 36 19 36 18 37 18 37 2 20 2 20 1 20 1 20 19 38 19 38 18 38 18 -84.8914 152.0766 33.409 -1.7946 178.3485 46.4302 -75.0502 162.7644 -72.21 166.3096 44.1242 166.9037 45.4232 -76.7622 -28.8757 -150.8549 90.5856 87.7992 -34.18 -152.7395 -149.6416 88.3792 -30.1802 61.2254 -177.5337 -58.7803 -51.86 69.3809 -171.8657 -175.9689 -54.7279 64.0255 -46.4191 75.0529 -162.7551 72.3364 -166.1915 -43.9996 -166.8251 -45.3531 76.8389 28.8828 -90.603 150.881 -87.8491 152.665 34.149 149.5743 30.0885 -88.4275 -61.4563 58.817 177.1635 51.6472 171.9205 -69.733 175.7807 -63.946 54.4005 176.7341 -63.6394 56.4977 63.3312 -177.0422 -56.9051 -59.9698 59.6567 179.7938 -0.016 119.2601 -121.5061 121.3684 -119.3555 -0.1217 -119.3321 -0.056 119.1779 -165.1398 -46.376 78.3819 72.7188 -168.5173 -43.7594 -44.8802 73.8836 -161.3585 166.7976 46.4278 -77.4896 46.3203 -74.0495 162.0331 -70.9626 168.6675 44.7502 179.5363 -0.729 -0.3203 179.4143 179.753 -0.1999 0.0161 -179.9369 -179.7369 0.2525 -0.0109 179.9785 -179.9709 -0.0185 -0.0193 179.9331 179.9555 0.0078 -0.0337 -179.9814 -179.9579 0.012 -0.0098 179.9601 179.968 -0.0018 0.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 295.0759999999998 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397215 0.000000 5.182216 6.224430 0.000000 6.234872 5.415347 2.301930 0.000000 8.430880 9.487492 3.781602 4.206391 0.000000 8.237583 9.965459 3.773054 5.195437 2.352445 0.000000 8.360504 10.215686 4.127145 5.232616 1.536485 1.536409 0.000000 9.403689 9.961590 4.376848 4.636968 1.538665 2.445910 2.413436 0.000000 9.291395 10.262278 4.372361 5.251620 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22404 0.97446 1.00969 1.08972 0.92392 1.80304 1.78354 1.80229 0.22681 0.22821 0.22751 0.93268 0.68658 0.91600 0.93470 0.53224 0.95752 0.74382 1.22404 0.97446 1.00971 1.09008 0.92353 1.79184 1.79475 1.80226 0.22761 0.22739 0.22750 0.79140 0.82816 0.91567 0.69979 0.76425 0.95591 1.13228 0.85932 0.94229 0.90254 1.02986 1.20214 1.23417 0.18130 0.35390 0.42069 1.13246 0.85920 0.97228 0.85057 1.30415 1.06507 1.03574 0.41061 0.23880 0.34928 1.17431 0.81403 0.72206 0.58414 0.86151 0.85615 0.90966 0.02138 0.02484 0.17689 1.17431 0.81409 0.72414 0.56619 0.86127 0.88939 0.87710 0.04828 0.10160 0.05637 1.17430 0.81407 0.72395 0.54730 0.88158 0.88671 0.86538 0.00535 0.09288 0.04227 1.17426 0.81419 0.72378 0.61627 0.92170 0.90076 0.85565 0.25151 0.16700 0.08795 1.17426 0.81419 0.72393 0.61696 0.92431 0.85971 0.89381 0.26300 0.08655 0.15682 1.17423 0.81413 0.72139 0.64118 0.88162 0.94875 0.86056 0.10212 0.28832 0.11159 1.17425 0.81410 0.72375 0.64142 0.87608 0.89050 0.91602 0.10411 0.17429 0.24246 1.17435 0.81404 0.74483 0.52006 0.70271 0.94118 0.93629 -0.06267 0.10961 0.10206 1.17420 0.81426 0.72402 0.71280 0.88584 0.92277 0.92078 0.16080 0.24252 0.23790 1.17447 0.81382 0.80375 0.20395 0.90759 0.83333 0.76605 0.05172 0.11789 0.13451 1.17427 0.81379 0.75814 0.42508 0.91243 0.93909 0.79976 -0.08643 -0.26868 0.21626 1.17430 0.81394 0.74995 0.53649 0.90800 0.96753 0.77396 0.01921 0.21924 0.20629 1.17430 0.81390 0.74998 0.54748 0.93426 0.94063 0.77373 0.08348 0.12058 0.20762 1.17435 0.81394 0.75205 0.60331 0.96475 0.80764 0.83250 -0.01636 -0.06324 0.25386 1.17435 0.81396 0.75177 0.60794 0.87745 0.89503 0.83260 -0.03199 -0.04673 0.25301 1.17432 0.81400 0.75157 0.50119 0.95025 0.90268 0.78671 0.15683 -0.05072 0.20541 0.52332 0.24786 0.52344 0.24631 0.52345 0.25574 0.51983 0.25795 0.52100 0.24019 0.52083 0.24106 0.52047 0.26493 0.51575 0.20041 0.51655 0.26943 0.51601 0.26289 0.51947 0.25412 0.52211 0.23222 0.51552 0.26691 0.51537 0.26547 0.51790 0.25017 0.51050 0.19698 0.51118 0.20121 0.51111 0.21130 -2.2366 1.1237 0.5763 2.5685 -127.2549 -136.8826 -132.3447 0.5291 -0.2104 -2.6420 4.9058 -4.7218 -0.1840 0.5291 -0.2104 -2.6420 -154.6805 -26.2207 0.5410 -58.6936 -2.0557 2.3107 -55.7736 -10.2080 6.1842 -2.1008 -11104.7293 -1863.1936 -509.6940 88.8094 -30.8230 -70.8554 14.6582 -6.6771 23.8516 -2219.6869 -1981.7607 -401.6783 23.4274 -3.7987 -9.8866 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 0 0 295.0759999999998 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550664 0.000000 5.317606 6.464048 0.000000 6.487567 5.447478 2.337375 0.000000 8.765796 9.771555 3.851694 4.653950 0.000000 8.477250 10.230194 3.822022 5.243027 2.385341 0.000000 8.743809 10.559314 4.227153 5.620364 1.558193 1.558842 0.000000 9.663912 10.171899 4.432352 4.766236 1.564069 2.489641 2.444163 0.000000 9.492483 10.464910 4.415147 5.153606 2.488667 1.563768 2.443611 1.572122 0.000000 7.383682 8.255792 2.488778 3.351090 1.554841 2.925960 2.532163 2.580373 3.271820 0.000000 7.009182 8.836273 2.439983 4.188675 2.928766 1.555692 2.533834 3.275727 2.582525 2.578501 0.000000 6.751138 7.745402 1.506276 2.791976 2.545974 2.541070 2.994396 2.957716 2.954608 1.544369 1.538556 0.000000 10.167116 12.076914 5.768088 7.058372 2.595746 2.596464 1.542035 3.100224 3.099871 3.921968 3.923349 4.494780 0.000000 5.333576 5.277320 1.389525 1.256655 4.669033 4.976695 5.359907 5.069854 5.259116 3.216506 3.682656 2.469396 6.879698 0.000000 4.103697 4.104851 2.392376 2.437713 5.994009 6.204580 6.560310 6.530746 6.658994 4.480836 4.781085 3.792852 8.098093 1.498749 0.000000 4.631479 2.788862 3.690481 2.868914 7.058080 7.444279 7.792994 7.478133 7.720979 5.547516 6.069227 4.958932 9.316626 2.494377 1.417905 0.000000 2.788693 4.634516 2.759911 3.707166 6.443750 6.390325 6.719335 7.171531 7.139762 4.970738 4.895483 4.263941 8.240785 2.546922 1.417940 2.465901 0.000000 1.820330 4.084375 4.164708 4.860678 7.810340 7.756987 8.064984 8.569717 8.537540 6.323933 6.252166 5.669035 9.571063 3.815412 2.424093 2.811174 1.405157 0.000000 4.085555 1.818967 4.818262 4.271299 8.312955 8.626571 8.959255 8.821865 9.018093 6.776567 7.187991 6.197069 10.490911 3.782146 2.425985 1.403993 2.815576 2.409769 0.000000 2.781906 2.781334 5.046078 5.125780 8.677762 8.799351 9.114571 9.339505 9.414080 7.143873 7.302682 6.531088 10.640051 4.334823 2.836747 2.465281 2.468207 1.409723 1.410123 0.000000 9.353631 10.233228 4.655571 5.271170 1.105888 3.391720 2.226253 2.226105 3.424617 2.183027 3.985917 3.498199 2.785125 5.354484 6.620808 7.607984 7.086267 8.404433 8.838766 9.226218 0.000000 8.861483 11.014535 4.612251 6.191049 3.391302 1.105928 2.226488 3.425008 2.225631 3.983504 2.183306 3.492510 2.785037 5.834749 6.963662 8.247410 6.999616 8.316032 9.367257 9.433324 4.309368 0.000000 8.049410 10.325345 4.063854 5.765390 2.205955 2.206496 1.109007 3.421994 3.421481 2.654262 2.655031 3.156035 2.165597 5.290215 6.305495 7.602521 6.261793 7.537923 8.659385 8.666700 2.689282 2.689954 0.000000 9.580621 9.503763 4.278750 4.074609 2.221262 3.270040 3.387230 1.105247 2.239879 2.674185 3.660006 2.937664 4.187600 4.619350 6.112612 6.898487 6.944535 8.318889 8.281157 8.943153 2.777835 4.256696 4.246278 0.000000 10.717337 11.148419 5.516299 5.743919 2.208459 3.239540 2.951129 1.104590 2.218359 3.491625 4.275729 4.049761 3.061429 6.123123 7.585949 8.492518 8.241189 9.634660 9.845324 10.391616 2.422530 4.001313 3.987688 1.773604 0.000000 10.485008 11.547492 5.495410 6.224896 3.238328 2.207180 2.949724 2.218584 1.104565 4.271904 3.492497 4.046200 3.060090 6.357674 7.751042 8.811979 8.199542 9.591544 10.108045 10.491765 4.001032 2.420229 3.986252 2.971879 2.354476 0.000000 9.315761 9.981323 4.253074 4.744459 3.269947 2.222222 3.387897 2.239455 1.105626 3.656946 2.678033 2.934493 4.187940 4.934861 6.322946 7.298879 6.895867 8.269715 8.600866 9.063984 4.256682 2.778883 4.247265 2.413375 2.970425 1.773517 0.000000 7.633716 7.775347 2.833049 2.872732 2.204690 3.889635 3.506521 2.914839 3.906679 1.105611 3.511700 2.175921 4.765325 3.066683 4.344402 5.181597 5.086513 6.382650 6.457075 7.007777 2.499070 4.980068 3.696565 2.620183 3.725713 4.900256 4.154569 0.000000 6.823573 8.221300 2.604769 3.877554 2.188594 3.408727 2.749277 3.530235 4.118230 1.107687 2.934631 2.173918 4.108565 3.449436 4.434010 5.577318 4.664689 5.941102 6.665859 6.856482 2.539351 4.334875 2.411064 3.752476 4.348910 5.063962 4.582572 1.788554 0.000000 6.370169 8.867276 2.554454 4.697162 3.413096 2.190463 2.752800 4.122766 3.532409 2.937603 1.107341 2.171018 4.111324 3.934673 4.770775 6.152430 4.576328 5.856855 7.129496 7.040690 4.338935 2.540437 2.414406 4.585868 5.068739 4.349627 3.756026 3.944824 2.867635 0.000000 7.018227 8.779696 2.763848 4.341081 3.895295 2.206556 3.508904 3.915058 2.921357 3.514724 1.106310 2.172825 4.767074 3.847815 4.852268 6.083741 4.964002 6.263965 7.164302 7.277454 4.985298 2.498318 3.696865 4.163757 4.907977 3.730009 2.630049 4.312395 3.943774 1.784191 0.000000 7.372965 7.682853 2.107537 2.410820 2.938204 2.946130 3.618222 2.781369 2.786778 2.178499 2.193190 1.104926 4.989799 2.545561 3.999483 4.956807 4.742275 6.120562 6.284549 6.813236 3.881178 3.892655 4.030869 2.427458 3.863392 3.869346 2.438022 2.407220 3.069198 3.081692 2.434641 0.000000 10.326829 12.668856 6.257170 7.777733 3.552251 2.890597 2.195453 4.017333 3.650202 4.718167 4.202096 5.077505 1.106182 7.475874 8.613464 9.900410 8.606708 9.899094 11.017463 11.052133 3.837144 2.648444 2.514201 5.110097 4.027441 3.463858 4.669004 5.659267 4.793424 4.227161 4.931714 5.637004 0.000000 10.502856 12.393573 6.269736 7.491817 2.891474 3.552591 2.194673 3.653442 4.018718 4.201814 4.718595 5.079094 1.106195 7.325014 8.499781 9.685214 8.634533 9.928244 10.833977 10.977946 2.650747 3.836031 2.511226 4.671439 3.469639 4.028566 5.111970 4.933095 4.224514 4.794268 5.660276 5.634563 1.786590 0.000000 10.935556 12.481879 6.236923 7.255739 2.853430 2.857115 2.208373 2.788354 2.790186 4.331565 4.335515 4.832007 1.105233 7.246264 8.568154 9.718943 8.851655 10.220090 10.962788 11.223456 3.039909 3.044627 3.104112 3.874324 2.444312 2.446816 3.876492 5.043203 4.753216 4.758173 5.049406 5.095494 1.784413 1.783919 0.000000 5.724824 2.949443 4.036106 2.531213 7.031992 7.584932 7.937365 7.285402 7.642294 5.588866 6.323188 5.071434 9.424243 2.673188 2.173800 1.093463 3.448989 3.904496 2.190515 3.462452 7.542713 8.456528 7.883105 6.571492 8.246314 8.716802 7.167776 5.051501 5.790497 6.577397 6.338856 4.860608 10.094136 9.789166 9.717967 0.000000 2.938754 5.726143 2.406456 4.024511 5.915931 5.656924 5.976293 6.734025 6.585435 4.546807 4.174980 3.813059 7.465685 2.770318 2.179728 3.452060 1.091641 2.185324 3.907190 3.459867 6.599882 6.177302 5.435132 6.669475 7.797507 7.604743 6.439601 4.890903 4.144153 3.684783 4.301424 4.481133 7.740106 7.881576 8.141393 4.344250 0.000000 2.919209 2.919531 6.112022 6.196741 9.734359 9.834224 10.138176 10.425260 10.486743 8.200465 8.327935 7.604882 11.655089 5.427363 3.929351 3.455365 3.457613 2.186442 2.186978 1.092604 10.262209 10.434182 9.644309 10.034286 11.476208 11.559637 10.133775 8.065047 7.863409 8.011573 8.281445 7.901361 12.037624 11.974549 12.267570 4.368428 4.363561 0.000000 0.5598992 0.1081456 0.0947955 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11121 LenP2D= 34960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1689.41493334263 -1689.44241586611 -0.027482523476 -1689.73532223190 -0.292906365794 -1688.10418876094 1.631133470965 -1689.66033143584 -1.556142674900 -1689.87204804708 -0.211716611243 -1689.87431911274 -0.002271065655 -1689.87496651795 -0.000647405215 -1689.87509319503 -0.000126677079 -1689.87509829337 -0.000005098339 -1689.87534943613 -0.000251142757 -1689.87534970665 -0.000000270520 -1689.87534959493 0.000000111716 -1689.87535016594 -0.000000571006 -1689.87535022871 -0.000000062772 -1689.87535022960 -0.000000000889 -1689.87535022978 -0.000000000187 -1689.87535022986 -0.000000000077 -1689.87535023 18 1.684932165461e+03 -7.502619436517e+03 2.366181514128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79929074e-01 4.42112472e-01 2.26738683e-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 36 37 38 17 17 8 8 6 6 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 1 0.009043470 0.042536906 -0.002497378 0.033103594 -0.027471666 0.003182263 0.017029149 0.020838130 0.009349713 -0.013197122 -0.047267641 -0.011406939 0.006633075 0.004656593 -0.001033409 0.007635042 0.002101363 0.003471673 -0.009571880 0.001221633 -0.002854778 -0.004834587 -0.008841875 -0.004242509 -0.006870682 -0.000289796 0.008492261 -0.011648228 -0.008224462 -0.011654463 0.004651207 0.006896196 0.005184427 -0.040215203 -0.007444449 -0.003014550 0.000143114 0.002736541 -0.001011018 0.032301276 0.023146744 0.006654015 -0.024523605 -0.002852873 0.001336019 0.013782890 -0.021374529 0.000877332 0.001747211 0.028126676 -0.001834786 -0.007246284 -0.031424953 0.000921298 -0.025408628 0.018838019 -0.002250089 0.017321973 0.006283704 0.000580818 -0.000275569 -0.001210797 -0.006806942 -0.001723923 0.005753428 0.003688196 0.005391658 0.004388513 -0.002369504 0.003895570 -0.005521359 -0.001280585 -0.003875038 -0.003687342 -0.003125383 -0.004716035 0.000937490 0.003940031 0.002877636 -0.000860336 0.006339405 0.005530932 -0.003855792 0.001648043 0.002433132 0.007081116 -0.002276672 0.002404532 0.004970355 -0.004456985 0.001294878 -0.001201764 0.006707458 -0.000474607 -0.007784670 0.001215636 -0.003490670 0.006524468 0.001955085 -0.001949001 0.000315697 -0.007085768 -0.003817579 -0.005514538 0.003034784 -0.003052413 -0.004319591 -0.000821671 -0.004704585 0.000325379 0.001357165 0.004375301 0.001469479 0.000087804 0.047267641 0.012073530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1689.90428032128 -1689.90440182463 -0.000121503352 -1689.90462636748 -0.000224542855 -1689.90462243816 0.000003929326 -1689.90462727048 -0.000004832319 -1689.90462724829 0.000000022191 -1689.90462737203 -0.000000123745 -1689.90462737927 -0.000000007235 -1689.90462737934 -0.000000000075 -1689.90462737942 -0.000000000078 -1689.90462737940 0.000000000017 -1689.90462738 11 1.683430241770e+03 -7.420564876999e+03 2.326095309072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -100.718194 -100.717342 -18.813295 -18.768765 -10.040674 -9.990816 -9.990525 -9.963120 -9.954046 -9.948380 -9.940766 -9.939658 -9.905570 -9.904701 -9.900990 -9.900914 -9.898811 -9.894450 -9.893467 -9.885306 -9.197175 -9.196316 -7.023094 -7.022257 -7.009151 -7.008742 -7.008294 -7.007858 -1.015051 -0.938387 -0.841364 -0.804025 -0.790249 -0.772171 -0.721143 -0.702481 -0.686255 -0.684729 -0.666822 -0.626346 -0.596032 -0.584177 -0.563896 -0.545627 -0.510013 -0.502125 -0.494610 -0.481466 -0.465379 -0.451594 -0.443342 -0.423629 -0.416111 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0.520053 0.528090 0.536502 0.549695 0.555115 0.573302 0.592617 0.596541 0.604335 0.614917 0.634061 0.645637 0.665404 0.669987 0.683101 0.689161 0.710475 0.712553 0.734215 0.746702 0.772348 0.776201 0.813876 0.837775 0.853322 0.866336 0.883333 0.891157 0.919014 0.929923 0.941499 0.954207 0.961198 0.977197 0.989278 1.007320 1.032854 1.039587 1.053145 1.060913 1.066604 1.083303 1.099901 1.102246 1.112274 1.136814 1.140233 1.172214 1.186025 1.206907 1.225044 1.234031 1.250337 1.253119 1.286722 1.293350 1.309991 1.385288 1.400353 1.406216 1.449655 1.518600 1.694177 1.813201 5.856350 5.866484 5.884980 5.893507 5.897209 5.904564 8.766873 8.836388 22.243364 22.444782 22.461100 22.490825 22.569675 22.588740 22.591138 22.598254 22.638605 22.643281 22.665626 22.678263 22.681840 22.685077 22.696256 22.752364 41.528911 41.559677 217.663261 217.746159 137.016870 137.016871 29.115144 29.116995 15.956060 15.956176 15.956268 15.959375 15.953589 15.954028 15.953410 15.953502 15.958760 15.958615 15.956354 15.958282 15.956421 15.958112 15.957994 15.956640 21.398145 21.398145 20.478923 20.478892 20.497668 20.497775 20.497677 20.497818 2.478876 2.798503 1.815066 2.565470 1.312956 2.307142 1.888267 1.715174 2.109910 1.410533 1.388377 1.593050 1.525197 1.409668 1.823527 1.711746 1.548213 1.331440 1.318564 1.233671 1.495753 1.267137 1.322331 1.344148 1.823464 1.370749 1.751217 1.896087 1.292950 1.058483 1.157404 1.392468 1.374644 1.689665 1.129634 1.420090 1.147594 1.417515 1.337582 1.752507 1.656127 1.532815 1.686716 1.865406 2.150442 1.246830 2.409171 1.416115 1.446743 1.511097 1.836987 1.702630 2.354137 1.858624 1.781883 1.601655 2.744129 2.050404 2.759316 2.029975 1.447205 1.775359 1.052916 1.101945 1.086758 1.331488 1.320937 1.091961 1.542989 1.170563 1.552831 1.315784 1.385910 1.144413 1.163769 1.331395 1.161658 1.394365 1.879155 1.330799 1.351031 1.278251 1.324699 1.404073 1.305642 1.380850 1.730435 1.355742 1.953132 1.531576 1.382688 1.653748 1.324501 1.452362 1.449304 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57.421616 57.409509 57.404162 57.412411 57.405143 57.412448 57.407376 57.392769 57.396554 57.399450 57.380461 57.360606 57.393830 57.394388 57.383174 105.846859 105.839443 561.885908 561.976963 1.683430241770D+03 PT3915.900S 2017-04-14T02:38:28.000+02:00 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 36 37 38 Cl Cl O O C C 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 H 0.003246 0.007833 -0.258479 -0.218149 -0.144969 -0.112752 -0.033802 -0.513065 -0.513532 -0.543900 -0.556983 0.017535 -0.795895 0.192916 0.316300 -0.368923 -0.345952 -0.122818 -0.127393 -0.192258 0.228815 0.230251 0.220813 0.222225 0.238808 0.238110 0.214602 0.283844 0.214014 0.221092 0.226411 0.245671 0.217566 0.219161 0.231924 0.292518 0.287618 0.277597 0.00000 -9.99082 -9.99053 -9.96312 -9.95405 -9.94838 -9.94077 -9.93966 -9.90557 -9.90470 -9.90099 -9.90091 -9.89881 -9.89445 -9.89347 -9.88531 -9.19717 -9.19632 -7.02309 -7.02226 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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 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0.52295 0.95098 0.89218 0.77625 0.15861 -0.04058 0.20977 0.51829 0.26077 0.51859 0.25953 0.51833 0.27078 0.51525 0.26707 0.51685 0.25151 0.51672 0.25271 0.51571 0.27451 0.51371 0.24027 0.51150 0.27686 0.51189 0.27247 0.51453 0.26080 0.51557 0.22503 0.51070 0.27335 0.51066 0.27261 0.51309 0.25798 0.50412 0.19662 0.50600 0.19545 0.50633 0.20781 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 37 38 Cl Cl O O C C 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 H -0.045015 -0.039651 -0.305135 -0.248165 -0.124016 -0.118546 -0.027622 -0.495799 -0.491235 -0.517352 -0.534425 0.030455 -0.780691 0.199347 0.245900 -0.329393 -0.326430 -0.059035 -0.066284 -0.212964 0.220939 0.221883 0.210883 0.217686 0.231637 0.230571 0.209789 0.246025 0.211645 0.215638 0.224673 0.259404 0.215947 0.216732 0.228935 0.299258 0.298547 0.285864 0.00000 -1.16887356e+00 5.30143555e-01 -4.60662729e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9710 1.3475 -0.1171 3.2644 -127.7660 -139.8734 -132.0459 0.5759 -0.2526 0.5287 5.4624 -6.6450 1.1826 0.5759 -0.2526 0.5287 -196.9639 -20.0606 -5.0166 -74.4680 2.4618 -2.1898 -64.5290 -9.6290 -2.8140 -1.8450 -11853.6401 -1988.7699 -493.9287 134.6443 -52.5412 -53.4153 19.9556 -19.2614 13.9243 -2390.7261 -2101.4461 -416.0434 10.5434 -10.9827 -3.8060 0 -1689.9046274 3.624E-9 2.2E-5 4.0611564,-4.9403599,0.8792035,0.4281516,-0.1878103,0.3930573 C01 [X(C16H18Cl2O2)] -1.1688736 0.5301436 -0.0460663 @ 0.000007388 0.000017274 0.000017051 0.000013328 -0.000013494 0.000010276 0.000039317 0.000015975 -0.000016935 0.000027529 0.000077550 -0.000011190 -0.000032900 -0.000024821 -0.000012642 -0.000023089 -0.000018511 0.000015726 0.000029754 0.000015023 -0.000021509 0.000019255 0.000014231 -0.000006745 0.000005459 -0.000008211 -0.000016004 0.000070320 0.000022097 0.000028762 0.000048667 -0.000030301 -0.000022132 -0.000095445 -0.000006542 0.000006695 -0.000006194 0.000005651 -0.000000912 -0.000054315 -0.000098780 0.000014874 0.000020467 -0.000033795 0.000002531 -0.000008457 0.000001660 0.000012162 -0.000007894 0.000008304 0.000013359 -0.000012329 -0.000000745 0.000011996 -0.000019011 0.000000967 0.000011433 0.000033338 0.000006964 0.000014031 0.000009953 0.000003870 -0.000001038 0.000007495 -0.000006249 -0.000005073 -0.000011696 -0.000001655 0.000003110 -0.000010189 -0.000001679 -0.000011659 -0.000000748 0.000000099 -0.000016303 -0.000003141 0.000001706 -0.000006345 -0.000013383 -0.000000952 -0.000007090 -0.000004701 0.000004428 -0.000014014 -0.000005362 -0.000000999 0.000001587 -0.000009428 0.000015742 0.000010988 -0.000007010 0.000011359 0.000008016 -0.000000779 0.000004144 -0.000002309 -0.000003719 0.000004488 -0.000009446 0.000001859 0.000006410 -0.000009688 -0.000003816 0.000011056 -0.000014538 -0.000002430 -0.000000497 0.000002271 0.000004935 0.000002191 0.000006190 -0.000003030 -0.000003959 0.000014514 295.0759999999998 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000005594 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0759999999998 0 1 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20926.inp" -scrdir="/scratch/" chk=000005594-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 000005594 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 35 35 16 16 12 12 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 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 3 3 0 0 0 0 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 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 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| 0.000112 0.000030 0.116016 0.026189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.1346994745 252 576 252 82 82 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 38 38 38 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 0 0 295.0759999999998 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550664 0.000000 5.317606 6.464047 0.000000 6.487568 5.447478 2.337375 0.000000 8.765795 9.771554 3.851694 4.653950 0.000000 8.477250 10.230194 3.822022 5.243027 2.385342 0.000000 8.743809 10.559314 4.227154 5.620364 1.558192 1.558843 0.000000 9.663912 10.171899 4.432352 4.766236 1.564068 2.489642 2.444162 0.000000 9.492483 10.464910 4.415147 5.153606 2.488667 1.563769 2.443611 1.572122 0.000000 7.383683 8.255792 2.488779 3.351090 1.554840 2.925961 2.532163 2.580373 3.271820 0.000000 7.009182 8.836273 2.439983 4.188675 2.928766 1.555692 2.533835 3.275728 2.582526 2.578502 0.000000 6.751138 7.745402 1.506276 2.791976 2.545974 2.541070 2.994396 2.957716 2.954608 1.544370 1.538556 0.000000 10.167116 12.076914 5.768089 7.058372 2.595746 2.596464 1.542034 3.100224 3.099871 3.921968 3.923349 4.494780 0.000000 5.333577 5.277320 1.389525 1.256655 4.669032 4.976695 5.359907 5.069854 5.259116 3.216506 3.682656 2.469396 6.879698 0.000000 4.103697 4.104851 2.392375 2.437713 5.994008 6.204579 6.560310 6.530746 6.658994 4.480837 4.781085 3.792851 8.098093 1.498750 0.000000 4.631479 2.788861 3.690481 2.868915 7.058080 7.444280 7.792995 7.478133 7.720979 5.547517 6.069228 4.958933 9.316626 2.494377 1.417906 0.000000 2.788692 4.634515 2.759911 3.707166 6.443750 6.390325 6.719336 7.171532 7.139762 4.970739 4.895483 4.263941 8.240785 2.546924 1.417941 2.465902 0.000000 1.820330 4.084375 4.164708 4.860679 7.810339 7.756986 8.064984 8.569716 8.537540 6.323933 6.252166 5.669035 9.571062 3.815412 2.424093 2.811174 1.405156 0.000000 4.085556 1.818967 4.818261 4.271299 8.312954 8.626570 8.959255 8.821864 9.018093 6.776567 7.187991 6.197069 10.490911 3.782146 2.425985 1.403992 2.815575 2.409770 0.000000 2.781906 2.781334 5.046078 5.125780 8.677762 8.799350 9.114571 9.339505 9.414080 7.143874 7.302681 6.531088 10.640051 4.334823 2.836747 2.465280 2.468207 1.409723 1.410123 0.000000 9.353631 10.233227 4.655571 5.271169 1.105888 3.391721 2.226253 2.226105 3.424616 2.183026 3.985917 3.498199 2.785126 5.354483 6.620807 7.607984 7.086267 8.404432 8.838765 9.226218 0.000000 8.861483 11.014534 4.612252 6.191049 3.391301 1.105928 2.226488 3.425008 2.225631 3.983504 2.183306 3.492510 2.785037 5.834749 6.963661 8.247410 6.999616 8.316031 9.367256 9.433324 4.309368 0.000000 8.049411 10.325345 4.063855 5.765390 2.205954 2.206496 1.109008 3.421993 3.421481 2.654262 2.655031 3.156035 2.165596 5.290216 6.305495 7.602522 6.261793 7.537923 8.659385 8.666700 2.689282 2.689954 0.000000 9.580621 9.503763 4.278750 4.074608 2.221262 3.270041 3.387230 1.105247 2.239879 2.674184 3.660006 2.937664 4.187600 4.619349 6.112611 6.898487 6.944535 8.318888 8.281156 8.943152 2.777835 4.256696 4.246279 0.000000 10.717337 11.148419 5.516299 5.743919 2.208459 3.239541 2.951129 1.104590 2.218359 3.491625 4.275730 4.049761 3.061429 6.123123 7.585949 8.492518 8.241189 9.634660 9.845324 10.391616 2.422529 4.001313 3.987688 1.773604 0.000000 10.485008 11.547492 5.495411 6.224896 3.238328 2.207180 2.949724 2.218584 1.104565 4.271904 3.492498 4.046201 3.060090 6.357674 7.751041 8.811980 8.199543 9.591544 10.108044 10.491765 4.001032 2.420229 3.986252 2.971880 2.354477 0.000000 9.315760 9.981323 4.253074 4.744458 3.269948 2.222222 3.387897 2.239456 1.105627 3.656946 2.678034 2.934493 4.187940 4.934860 6.322946 7.298880 6.895868 8.269714 8.600866 9.063983 4.256682 2.778883 4.247265 2.413375 2.970426 1.773518 0.000000 7.633716 7.775347 2.833049 2.872731 2.204690 3.889635 3.506522 2.914839 3.906679 1.105611 3.511700 2.175921 4.765325 3.066682 4.344401 5.181597 5.086513 6.382649 6.457074 7.007776 2.499070 4.980068 3.696566 2.620183 3.725713 4.900257 4.154569 0.000000 6.823573 8.221300 2.604770 3.877554 2.188593 3.408728 2.749277 3.530235 4.118230 1.107687 2.934631 2.173918 4.108565 3.449437 4.434010 5.577319 4.664690 5.941102 6.665859 6.856483 2.539350 4.334875 2.411064 3.752476 4.348910 5.063962 4.582572 1.788554 0.000000 6.370169 8.867276 2.554454 4.697162 3.413096 2.190463 2.752801 4.122766 3.532410 2.937604 1.107340 2.171018 4.111324 3.934672 4.770774 6.152430 4.576328 5.856854 7.129496 7.040689 4.338935 2.540437 2.414407 4.585868 5.068739 4.349627 3.756026 3.944824 2.867635 0.000000 7.018227 8.779696 2.763848 4.341081 3.895295 2.206556 3.508905 3.915058 2.921357 3.514725 1.106310 2.172825 4.767074 3.847815 4.852268 6.083741 4.964003 6.263965 7.164302 7.277453 4.985298 2.498318 3.696865 4.163757 4.907977 3.730009 2.630048 4.312395 3.943775 1.784191 0.000000 7.372965 7.682853 2.107537 2.410820 2.938204 2.946130 3.618222 2.781369 2.786777 2.178499 2.193190 1.104927 4.989799 2.545561 3.999483 4.956808 4.742276 6.120562 6.284550 6.813236 3.881178 3.892655 4.030870 2.427458 3.863391 3.869346 2.438022 2.407220 3.069199 3.081692 2.434641 0.000000 10.326829 12.668855 6.257170 7.777732 3.552250 2.890597 2.195453 4.017333 3.650202 4.718166 4.202096 5.077504 1.106182 7.475874 8.613464 9.900410 8.606708 9.899093 11.017462 11.052133 3.837144 2.648444 2.514200 5.110097 4.027441 3.463858 4.669004 5.659268 4.793424 4.227161 4.931714 5.637003 0.000000 10.502856 12.393572 6.269736 7.491817 2.891473 3.552591 2.194672 3.653441 4.018718 4.201813 4.718595 5.079094 1.106195 7.325014 8.499780 9.685214 8.634532 9.928243 10.833976 10.977945 2.650747 3.836030 2.511226 4.671439 3.469639 4.028566 5.111971 4.933095 4.224513 4.794268 5.660276 5.634563 1.786589 0.000000 10.935556 12.481878 6.236923 7.255739 2.853430 2.857115 2.208373 2.788354 2.790186 4.331564 4.335515 4.832006 1.105233 7.246264 8.568154 9.718944 8.851655 10.220089 10.962788 11.223456 3.039909 3.044627 3.104111 3.874324 2.444312 2.446816 3.876493 5.043204 4.753216 4.758173 5.049406 5.095494 1.784412 1.783919 0.000000 5.724824 2.949443 4.036105 2.531213 7.031991 7.584931 7.937365 7.285402 7.642294 5.588866 6.323187 5.071434 9.424243 2.673188 2.173799 1.093463 3.448989 3.904496 2.190514 3.462451 7.542712 8.456528 7.883106 6.571492 8.246314 8.716802 7.167775 5.051500 5.790497 6.577396 6.338856 4.860608 10.094136 9.789166 9.717966 0.000000 2.938754 5.726143 2.406456 4.024512 5.915931 5.656923 5.976293 6.734025 6.585435 4.546808 4.174980 3.813059 7.465685 2.770319 2.179728 3.452061 1.091642 2.185324 3.907190 3.459867 6.599882 6.177302 5.435132 6.669475 7.797507 7.604743 6.439601 4.890903 4.144153 3.684782 4.301424 4.481134 7.740106 7.881576 8.141393 4.344251 0.000000 2.919209 2.919531 6.112023 6.196742 9.734359 9.834224 10.138176 10.425261 10.486744 8.200466 8.327935 7.604882 11.655089 5.427364 3.929352 3.455365 3.457613 2.186443 2.186979 1.092605 10.262209 10.434183 9.644310 10.034286 11.476209 11.559637 10.133775 8.065047 7.863409 8.011573 8.281445 7.901362 12.037624 11.974549 12.267570 4.368429 4.363561 0.000000 C16H18Cl2O2 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 0 0 295.0759999999998 AuxInfo=1/0/N:13,8,9,16,17,10,11,20,7,5,6,15,19,18,12,14,2,1,4,3/E:(2,3)(4,5)(6,7)(10,11)(13,14)(17,18)/CRV:4.3,5.3,8.3,12.3,13.3,14.3,16.3,19.1/rA:38ClClOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6s8;s5;s6;s3s10s11;s7;s3s4;s14;s15;s15;s1s17;s2s16;s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5598992 0.1081456 0.0947955 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= 13530 NPrTT= 66902 LenC2= 11121 LenP2D= 34960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1689.48962959459 -1689.44113758723 0.048492007356 -1689.70542013630 -0.264282549069 -1688.82030492323 0.885115213069 -1689.81787048580 -0.997565562569 -1689.90035378518 -0.082483299374 -1689.90389930633 -0.003545521155 -1689.90432021998 -0.000420913645 -1689.90440080237 -0.000080582390 -1689.90441171100 -0.000010908636 -1689.90462930410 -0.000217593094 -1689.90462908410 0.000000219995 -1689.90462955729 -0.000000473185 -1689.90462981014 -0.000000252859 -1689.90462995471 -0.000000144563 -1689.90462995670 -0.000000001991 -1689.90462995696 -0.000000000261 -1689.90462995707 -0.000000000107 -1689.90462995703 0.000000000035 -1689.90462996 19 1.683430227212e+03 -7.420564844567e+03 2.326095287923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227740. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.77D+02 9.95D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.60D+02 2.44D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.20D-01 1.70D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.05D-03 3.02D-03. 72 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.89D-07 5.54D-05. 11 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.95D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.77D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.939 -6.019 205.583 -3.505 0.509 118.936 393.276 -6.474 419.605 -11.680 -0.524 191.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3255.900S 2017-04-14T02:52:18.000+02:00 -100.71820 -100.71734 -18.81330 -18.76876 -10.04067 -9.99082 -9.99053 -9.96312 -9.95405 -9.94838 -9.94077 -9.93966 -9.90557 -9.90470 -9.90099 -9.90091 -9.89881 -9.89445 -9.89347 -9.88530 -9.19718 -9.19632 -7.02309 -7.02226 -7.00915 -7.00874 -7.00829 -7.00786 -1.01505 -0.93839 -0.84136 -0.80403 -0.79025 -0.77217 -0.72114 -0.70248 -0.68626 -0.68473 -0.66682 -0.62635 -0.59603 -0.58418 -0.56390 -0.54563 -0.51001 -0.50213 -0.49461 -0.48147 -0.46538 -0.45159 -0.44334 -0.42363 -0.41611 -0.41227 -0.40648 -0.40313 -0.39371 -0.38321 -0.37854 -0.36785 -0.36120 -0.34919 -0.34894 -0.34778 -0.34655 -0.33828 -0.32922 -0.32640 -0.30607 -0.29408 -0.28897 -0.28727 -0.28599 -0.28357 -0.28008 -0.27451 -0.27076 -0.26482 -0.25391 -0.24907 -0.23856 -0.23708 -0.10449 -0.06674 -0.04665 -0.01522 -0.00655 0.03899 0.07725 0.08164 0.08549 0.09177 0.09859 0.10308 0.11067 0.11182 0.12045 0.12601 0.13049 0.13289 0.13849 0.14261 0.14344 0.14715 0.16252 0.16658 0.17214 0.17852 0.18410 0.18544 0.19494 0.19860 0.20236 0.20926 0.21667 0.22241 0.22766 0.23421 0.24510 0.25461 0.25826 0.26046 0.26594 0.26884 0.27378 0.28356 0.29293 0.30339 0.31254 0.31661 0.31959 0.32209 0.32748 0.33006 0.33144 0.33571 0.34220 0.34926 0.35293 0.36227 0.37359 0.38385 0.38842 0.39225 0.39791 0.40675 0.41767 0.42423 0.43195 0.43771 0.44060 0.45074 0.46082 0.46303 0.46917 0.47335 0.48496 0.49655 0.50175 0.50726 0.52005 0.52809 0.53650 0.54969 0.55511 0.57330 0.59262 0.59655 0.60434 0.61492 0.63406 0.64564 0.66540 0.66998 0.68310 0.68916 0.71047 0.71255 0.73422 0.74670 0.77235 0.77621 0.81388 0.83778 0.85332 0.86634 0.88333 0.89116 0.91901 0.92992 0.94150 0.95421 0.96120 0.97720 0.98928 1.00733 1.03285 1.03959 1.05314 1.06091 1.06660 1.08330 1.09990 1.10225 1.11227 1.13681 1.14023 1.17221 1.18602 1.20691 1.22504 1.23403 1.25034 1.25312 1.28671 1.29335 1.30999 1.38528 1.40035 1.40622 1.44965 1.51860 1.69418 1.81320 5.85634 5.86647 5.88498 5.89351 5.89721 5.90456 8.76687 8.83639 22.24336 22.44478 22.46110 22.49082 22.56968 22.58874 22.59114 22.59825 22.63861 22.64328 22.66563 22.67826 22.68184 22.68508 22.69626 22.75236 41.52891 41.55968 217.66326 217.74616 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 37 38 Cl Cl O O C C 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 H -0.045021 -0.039648 -0.305139 -0.248166 -0.124064 -0.118575 -0.027563 -0.495818 -0.491236 -0.517310 -0.534460 0.030481 -0.780674 0.199357 0.245886 -0.329394 -0.326434 -0.059017 -0.066284 -0.212968 0.220942 0.221886 0.210856 0.217694 0.231643 0.230576 0.209788 0.246026 0.211637 0.215638 0.224684 0.259395 0.215948 0.216726 0.228934 0.299262 0.298550 0.285864 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 Cl Cl O O C C C C C C C C C C C C C C C C -0.045021 -0.039648 -0.305139 -0.248166 0.096878 0.103311 0.183292 -0.046481 -0.050872 -0.059648 -0.094138 0.289876 -0.119066 0.199357 0.245886 -0.030132 -0.027884 -0.059017 -0.066284 0.072897 0.00000 -1.16989242e+00 5.28972502e-01 -3.09083180e-02 2.65939400e+02 -6.01935282e+00 2.05583331e+02 -3.50519772e+00 5.08899499e-01 1.18935956e+02 -15.4651 -3.6154 -0.0025 -0.0021 -0.0018 7.4701 11.7942 37.5143 38.6355 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 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|A|A|A|A|A|A 3.7356 36.7491 38.6170 61.6253 93.2727 122.1632 144.4837 181.8381 182.1598 193.9002 201.5629 204.3954 205.4258 252.6176 259.0354 318.3366 335.7992 341.0813 362.2392 384.5179 408.2440 422.0628 434.1654 475.1808 491.9727 516.3917 517.3197 605.7763 655.1267 696.7419 711.4674 730.4019 733.9884 752.8966 766.0020 795.7395 813.3979 843.4793 864.7468 875.4489 881.9573 907.5318 916.9340 927.4857 934.9057 937.1652 972.1379 981.2243 991.9299 1023.2870 1027.5096 1040.5506 1059.5856 1070.4250 1081.9075 1096.4271 1108.2249 1122.2919 1131.4556 1154.1927 1159.1915 1197.2449 1203.4990 1230.5267 1241.4571 1245.6657 1251.8593 1260.8226 1273.9204 1288.6662 1295.6271 1311.9831 1321.2443 1327.6647 1347.6322 1356.1596 1370.7542 1380.5526 1389.7953 1406.7646 1424.9853 1464.6586 1471.4922 1473.9298 1476.6140 1486.8936 1495.8733 1562.6729 1594.3971 1612.9275 2973.8125 2981.6292 2985.9868 2989.5046 2997.2581 3007.5808 3017.0915 3027.8072 3030.6744 3046.1004 3050.3588 3060.3230 3064.2445 3069.8141 3074.7878 3177.5602 3184.2973 3195.4098 4.6642 6.1270 5.6117 7.4536 5.3973 10.3714 8.7294 5.3969 1.5960 2.6672 7.2852 3.0258 2.0084 3.1993 2.4383 2.8631 14.0033 2.6571 3.4616 5.7653 7.6318 4.9136 2.4661 3.8323 4.6856 4.0780 5.2916 3.1717 3.1720 7.9631 4.3610 4.3567 3.6935 10.5294 2.3325 1.7022 2.2760 5.8172 2.4864 1.4589 1.5142 3.1255 1.4176 1.4390 4.6896 1.7434 2.5691 6.1745 1.9320 1.4562 1.4755 1.8674 1.3144 2.2186 2.1939 1.5053 3.3315 1.0881 2.2219 1.1593 2.4865 1.4895 1.5686 3.7601 1.5712 1.1866 1.3847 1.4739 1.4538 1.4082 1.4724 1.2412 1.4740 1.4085 1.5900 1.4744 1.4688 11.1750 1.2099 2.9807 3.5027 1.0854 1.0644 1.0733 1.0681 1.0625 1.0869 7.8474 7.6163 11.6374 1.0378 1.0814 1.0608 1.0628 1.0604 1.0666 1.0846 1.0871 1.0855 1.1029 1.1021 1.1004 1.0989 1.1012 1.1008 1.0930 1.0940 1.0934 0.0000 0.0049 0.0049 0.0167 0.0277 0.0912 0.1074 0.1051 0.0312 0.0591 0.1744 0.0745 0.0499 0.1203 0.0964 0.1709 0.9303 0.1821 0.2676 0.5022 0.7494 0.5157 0.2739 0.5098 0.6682 0.6407 0.8344 0.6858 0.8021 2.2776 1.3006 1.3694 1.1724 3.5166 0.8064 0.6350 0.8872 2.4384 1.0955 0.6588 0.6939 1.5167 0.7022 0.7293 2.4150 0.9022 1.4305 3.5026 1.1200 0.8984 0.9178 1.1913 0.8695 1.4978 1.5130 1.0662 2.4107 0.8075 1.6759 0.9099 1.9685 1.2579 1.3386 3.3546 1.4267 1.0848 1.2785 1.3805 1.3901 1.3779 1.4562 1.2588 1.5160 1.4628 1.7013 1.5977 1.6261 12.5488 1.3769 3.4754 4.1906 1.3719 1.3579 1.3738 1.3722 1.3840 1.4329 11.2905 11.4074 17.8375 5.4072 5.6642 5.5724 5.5961 5.6129 5.6845 5.8171 5.8718 5.8741 6.0293 6.0420 6.0719 6.0794 6.1141 6.1319 6.5024 6.5355 6.5776 0.0271 0.2788 0.1522 0.7659 0.2036 0.8264 0.8425 1.0803 0.0457 0.5141 1.8213 0.1507 0.0141 4.1987 0.0648 2.0521 2.2630 1.1345 2.1490 12.4859 4.1278 2.2661 5.1326 1.3504 5.1118 3.1979 0.2412 3.9714 9.4113 14.1090 0.2354 23.4277 6.3992 104.2389 1.7861 10.7724 7.0109 29.1578 1.4022 25.9781 0.5948 13.6145 7.4384 13.2305 135.4780 1.5252 7.1035 2.9556 1.3886 15.0230 11.6003 14.4475 9.3367 20.3646 80.7301 13.0606 85.1197 0.6397 4.8241 2.5039 4.1331 6.0646 1.7362 587.9356 1.9202 0.5757 15.9507 1.4172 3.6029 0.7114 0.4220 17.6595 1.7726 0.8210 1.9893 1.6367 3.8586 1.8665 13.5805 71.2735 13.8850 4.0711 15.1646 2.1637 14.5048 0.1261 23.0782 164.3869 17.4854 98.2040 43.2426 19.5431 16.7379 32.4545 7.4250 56.7422 97.1161 18.4322 0.2663 9.1993 13.7173 25.8751 37.2441 85.8066 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