Gaussian 09 GINC-KIMIK2131 CBGUSER 000080165 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,10,11,5,8,3,6,2,7,4,9,1/CRV:12.3,13.1/rA:37O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s6;s6;s1s4s7;s5;s8;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18050.inp" -scrdir="/scratch/" chk=000080165.chk nprocshared=8 mem=31GB #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 000080165 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 16 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 3 4 14 15 5 16 17 9 18 19 10 20 21 7 8 22 23 9 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 1.2297 1.5318 1.5278 1.0974 1.0972 1.5299 1.0967 1.0967 1.522 1.0957 1.096 1.5285 1.097 1.0967 1.5281 1.5336 1.0977 1.0976 1.5214 1.0957 1.0957 1.5293 1.0972 1.097 1.5204 1.0961 1.0963 1.5213 1.0959 1.096 1.0948 1.0944 1.0947 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 9 9 18 3 3 3 10 10 20 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 11 11 26 1 1 4 5 5 5 12 12 28 8 8 8 13 13 30 10 10 10 32 32 33 11 11 11 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 4 7 7 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 112.4319 109.4089 109.6361 109.2749 109.4279 106.4833 111.2359 109.5946 109.4046 109.7334 109.583 107.2005 113.9429 109.6663 109.4443 107.8024 107.4782 108.3448 111.3374 109.5208 109.6333 109.4493 109.6817 107.1227 114.9757 108.8647 109.0203 108.9518 108.633 106.022 113.9339 109.3091 109.5688 107.9102 107.6244 108.3405 113.5588 108.8883 108.8369 109.3282 109.2583 106.7453 122.3321 122.1976 115.4672 111.505 109.8427 109.8876 109.2289 109.0532 107.2206 111.352 109.7749 109.7781 109.2977 109.2772 107.2684 111.013 110.2664 110.9848 108.0768 108.3114 108.0823 111.0073 111.0045 110.2358 108.3239 108.0815 108.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 24 24 25 25 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 7 1 7 1 7 12 28 29 12 28 29 12 28 29 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 1 4 1 4 1 4 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 178.5805 -59.8965 57.3738 56.9735 178.4964 -64.2332 -59.4573 62.0657 179.336 -176.9314 62.1422 -56.5833 -55.2481 -176.1744 65.1 60.9882 -59.9381 -178.6637 -178.1043 -56.9215 60.345 60.4538 -178.3635 -61.097 -57.0021 64.1807 -178.5528 -3.7884 176.8427 118.1719 -61.197 -125.2335 55.3976 178.6505 -60.1169 57.609 57.426 178.6586 -63.6155 -59.827 61.4057 179.1316 177.9441 -61.2572 57.3241 -59.524 61.2747 179.856 55.7094 176.508 -64.9106 179.1985 -58.7411 57.2652 56.7134 178.7738 -65.2198 -58.3582 63.7022 179.7085 -3.36 176.0099 -124.9368 54.433 118.3421 -62.2881 -179.7915 59.0359 -58.6425 58.3926 -62.78 179.5416 -58.0927 -179.2653 63.0563 -60.3357 179.9175 60.182 178.075 58.3282 -61.4073 61.1912 -58.5556 -178.291 60.2806 -60.2624 -179.9905 -178.2685 61.1886 -58.5395 -61.1607 178.2963 58.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 6551 LenP2D= 20858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.92D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00212 0.00329 0.00356 0.00373 0.00379 0.00389 0.00400 0.00484 0.00488 0.00496 0.02766 0.03469 0.03478 0.03483 0.03498 0.03541 0.03543 0.03557 0.03606 0.04140 0.04617 0.04806 0.04813 0.04818 0.04842 0.04859 0.04892 0.05004 0.05248 0.05538 0.05540 0.05604 0.05632 0.08321 0.08370 0.08399 0.08402 0.08433 0.08474 0.08492 0.09523 0.09747 0.12128 0.12215 0.12247 0.12251 0.12268 0.12270 0.12307 0.13052 0.13384 0.15997 0.16000 0.16000 0.16012 0.16018 0.16356 0.21267 0.21846 0.21878 0.21901 0.21904 0.21907 0.21938 0.22234 0.23448 0.24981 0.25146 0.29121 0.29315 0.29445 0.29519 0.29584 0.29601 0.29730 0.30186 0.30280 0.31974 0.32985 0.33583 0.33918 0.33959 0.33992 0.34004 0.34010 0.34029 0.34045 0.34051 0.34083 0.34088 0.34109 0.34128 0.34135 0.34144 0.34165 0.34204 0.34266 0.34273 0.34279 0.34297 0.34495 0.34512 0.35911 0.84394 RFO step: Lambda=-7.53404099D-09. 1 2 3 0.00159076 0.00000347 0.00000000 0.00000154 0.00000006 0.00000006 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 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 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 2.38158 2.91910 2.90974 2.09191 2.09176 2.92057 2.09905 2.09904 2.89739 2.10009 2.09981 2.92120 2.09767 2.09766 2.90988 2.91893 2.09188 2.09195 2.89747 2.09998 2.09989 2.92159 2.09903 2.09902 2.91801 2.09645 2.09645 2.91760 2.09569 2.09569 2.09089 2.08935 2.09089 2.09114 2.09114 2.08915 1.96557 1.91868 1.91898 1.90615 1.90588 1.84460 1.97162 1.91241 1.91261 1.90472 1.90480 1.85394 1.99626 1.92739 1.92847 1.88510 1.88652 1.83220 1.97826 1.90763 1.90752 1.90655 1.90658 1.85312 1.96558 1.90600 1.90600 1.91894 1.91873 1.84461 1.99616 1.92797 1.92811 1.88564 1.88593 1.83212 1.97137 1.91370 1.91351 1.90386 1.90380 1.85386 2.12617 2.12623 2.03078 1.97095 1.90532 1.90531 1.91208 1.91209 1.85444 1.97163 1.90431 1.90431 1.91308 1.91309 1.85367 1.93638 1.94738 1.93639 1.88173 1.87747 1.88173 1.93719 1.93722 1.94625 1.87805 1.88117 1.88118 -3.14122 -1.01363 1.01412 1.01217 3.13976 -1.11567 -1.01156 1.11603 -3.13940 3.13845 1.00788 -1.01146 -1.00787 -3.13845 1.12541 1.00140 -1.12917 3.13468 -3.14124 -1.01022 1.01097 1.01004 3.14106 -1.12094 -1.00901 1.12201 -3.13999 -0.00819 3.13420 2.14532 -0.99547 -2.16419 0.97820 -3.14095 -1.00949 1.01076 1.01062 -3.14110 -1.12086 -1.00946 1.12201 -3.14093 -3.13772 -1.00606 1.01331 -1.00063 1.13104 -3.13278 1.00865 3.14031 -1.12351 -3.14003 -1.01279 1.01612 1.01336 3.14061 -1.11367 -1.01040 1.11685 -3.13743 0.00010 3.14089 -2.15452 0.98628 2.15511 -0.98728 -3.14089 1.00982 -1.00840 1.00952 -1.12295 -3.14117 -1.00840 -3.14087 1.12409 -1.04237 -3.14099 1.04356 3.11315 1.01453 -1.08410 1.08529 -1.01333 -3.11196 1.04365 -1.04409 3.14136 -3.11199 1.08346 -1.01428 -1.08391 3.11153 1.01380 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00001 0.00133 0.00117 0.00155 0.00139 0.00157 0.00141 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00060 -0.00051 -0.00053 -0.00060 -0.00051 -0.00053 -0.00058 -0.00049 -0.00051 -0.00012 -0.00016 -0.00015 -0.00014 -0.00018 -0.00017 -0.00012 -0.00016 -0.00015 0.00008 0.00025 0.00003 0.00020 0.00001 0.00017 -0.00014 -0.00015 -0.00013 -0.00010 -0.00011 -0.00009 -0.00010 -0.00011 -0.00009 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00005 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00007 -0.00006 0.00005 -0.00002 0.00001 0.00003 -0.00002 0.00003 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-0.00097 -0.00096 0.00158 0.00165 0.00173 0.00181 0.00178 0.00186 -0.00035 -0.00038 -0.00035 -0.00030 -0.00033 -0.00030 -0.00032 -0.00035 -0.00031 -0.00026 -0.00027 -0.00028 -0.00027 -0.00028 -0.00029 -0.00024 -0.00025 -0.00026 0.00004 0.00005 0.00004 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 2.38155 2.91907 2.90968 2.09188 2.09180 2.92054 2.09905 2.09904 2.89741 2.10008 2.09985 2.92117 2.09768 2.09768 2.90984 2.91891 2.09189 2.09193 2.89752 2.10001 2.09988 2.92159 2.09902 2.09902 2.91799 2.09645 2.09646 2.91758 2.09569 2.09570 2.09089 2.08935 2.09089 2.09114 2.09114 2.08914 1.96559 1.91876 1.91891 1.90609 1.90593 1.84458 1.97162 1.91244 1.91259 1.90475 1.90478 1.85392 1.99624 1.92764 1.92836 1.88525 1.88629 1.83215 1.97826 1.90762 1.90755 1.90656 1.90660 1.85309 1.96558 1.90599 1.90599 1.91887 1.91880 1.84463 1.99613 1.92796 1.92823 1.88548 1.88602 1.83211 1.97134 1.91368 1.91354 1.90386 1.90382 1.85386 2.12620 2.12623 2.03076 1.97096 1.90531 1.90532 1.91209 1.91209 1.85440 1.97165 1.90431 1.90429 1.91309 1.91310 1.85365 1.93637 1.94738 1.93638 1.88174 1.87745 1.88174 1.93719 1.93722 1.94624 1.87803 1.88119 1.88119 -3.14123 -1.01357 1.01416 1.01218 3.13983 -1.11562 -1.01154 1.11612 -3.13934 3.13957 1.00862 -1.01074 -1.00669 -3.13764 1.12619 1.00256 -1.12839 3.13544 3.14158 -1.01059 1.01056 1.00960 3.14062 -1.12141 -1.00942 1.12159 -3.14043 -0.00517 3.13714 2.14876 -0.99210 -2.16084 0.98148 -3.14133 -1.00985 1.01036 1.01025 -3.14145 -1.12124 -1.00979 1.12169 -3.14128 -3.13966 -1.00823 1.01119 -1.00266 1.12876 -3.13500 1.00662 3.13805 -1.12572 -3.14100 -1.01380 1.01512 1.01245 3.13966 -1.11461 -1.01132 1.11588 -3.13839 0.00168 -3.14064 -2.15278 0.98809 2.15689 -0.98542 -3.14124 1.00944 -1.00875 1.00922 -1.12329 -3.14147 -1.00872 -3.14122 1.12378 -1.04263 -3.14126 1.04328 3.11288 1.01425 -1.08439 1.08505 -1.01358 -3.11222 1.04369 -1.04404 3.14140 -3.11192 1.08353 -1.01421 -1.08386 3.11159 1.01385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.009172 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.772241e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 9 3 4 14 15 5 16 17 9 18 19 10 20 21 7 8 22 23 9 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 1.2603 1.5447 1.5398 1.107 1.1069 1.5455 1.1108 1.1108 1.5332 1.1113 1.1112 1.5458 1.11 1.11 1.5398 1.5446 1.107 1.107 1.5333 1.1113 1.1112 1.546 1.1108 1.1108 1.5441 1.1094 1.1094 1.5439 1.109 1.109 1.1065 1.1056 1.1064 1.1066 1.1066 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 9 9 18 3 3 3 10 10 20 7 7 7 8 8 22 6 6 6 9 9 24 6 6 6 11 11 26 1 1 4 5 5 5 12 12 28 8 8 8 13 13 30 10 10 10 32 32 33 11 11 11 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 4 7 7 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 112.6191 109.9324 109.9495 109.2143 109.1987 105.6876 112.9653 109.573 109.5848 109.1323 109.1372 106.2232 114.3772 110.4312 110.4934 108.0081 108.0895 104.9772 113.3459 109.299 109.2928 109.2375 109.2391 106.1762 112.6193 109.2057 109.2055 109.9474 109.9353 105.6883 114.3718 110.4646 110.4724 108.039 108.0559 104.9729 112.9509 109.6472 109.6362 109.0832 109.0797 106.2182 121.8208 121.8238 116.3554 112.9274 109.1665 109.1662 109.5542 109.5545 106.2514 112.9659 109.109 109.109 109.6112 109.612 106.2072 110.9463 111.5769 110.9468 107.815 107.571 107.8149 110.9927 110.9944 111.512 107.6041 107.7833 107.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 18 18 19 19 3 3 3 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 6 6 24 24 25 25 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 30 30 30 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 7 1 7 1 7 12 28 29 12 28 29 12 28 29 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 1 4 1 4 1 4 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -179.9785 -58.0768 58.105 57.9933 179.895 -63.9232 -57.9581 63.9436 -179.8746 179.8199 57.747 -57.9522 -57.7469 -179.8198 64.481 57.3761 -64.6968 179.604 180.0201 -57.8815 57.9242 57.8709 179.9693 -64.2249 -57.8122 64.2862 -179.908 -0.4695 179.5762 122.9178 -57.0364 -123.9992 56.0465 -179.9634 -57.8394 57.9123 57.904 -179.9719 -64.2203 -57.8377 64.2864 -179.9619 -179.7781 -57.6428 58.0585 -57.3317 64.8036 -179.4952 57.7912 179.9264 -64.3723 -179.9107 -58.0284 58.2193 58.0613 179.9436 -63.8087 -57.8915 63.9908 -179.7615 0.0057 -180.0401 -123.4446 56.5096 123.4789 -56.5669 -179.9597 57.8587 -57.777 57.8413 -64.3404 -179.976 -57.7771 -179.9588 64.4056 -59.7234 -179.9657 59.7918 178.3704 58.1281 -62.1144 62.1827 -58.0596 -178.3022 59.7966 -59.822 179.9866 -178.3037 62.0776 -58.1137 -62.1037 178.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,5,8,3,6,2,7,4,9,1/CRV:12.3,13.1/rA:37O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s6;s6;s1s4s7;s5;s8;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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5.441189 5.145288 6.805748 7.033750 4.443473 4.779270 7.931116 7.730250 0.000000 2.776914 5.273053 6.679288 4.258830 7.811040 1.107011 2.172114 2.185725 2.814596 9.195049 2.812503 10.366139 4.253588 5.146434 5.438753 7.035305 6.810334 4.784480 4.445976 7.731159 7.930276 1.764538 0.000000 3.157822 4.257161 5.276527 2.818784 6.686098 2.191475 1.111262 2.809038 2.154318 7.821197 4.254392 9.197597 5.274244 4.782593 4.449887 5.162848 5.454365 2.579250 3.115567 7.037135 6.814031 2.550630 3.099886 0.000000 3.158163 4.253412 5.275410 2.819468 6.682689 2.191539 1.111216 2.812384 2.154505 7.819439 4.255743 9.194427 5.277422 4.439475 4.781011 5.458643 5.160190 3.127891 2.573398 6.806341 7.035221 3.099872 2.547833 1.762890 0.000000 4.825898 6.692655 7.823360 5.295441 9.202862 2.184815 2.800325 1.110758 4.240060 10.386855 2.178743 11.743151 2.800420 6.807735 7.035842 7.950382 7.747970 5.461163 5.161185 9.291932 9.461401 3.102357 2.547955 3.130424 2.587794 0.000000 4.822442 6.693280 7.823086 5.294650 9.203432 2.184670 2.801653 1.110753 4.238630 10.386842 2.178694 11.743636 2.799859 7.035635 6.810884 7.748313 7.948111 5.164757 5.454607 9.461194 9.294338 2.546731 3.102171 2.585606 3.137951 1.776720 0.000000 7.058243 4.249004 2.809211 5.265927 2.178629 9.202860 7.833241 10.380246 6.674852 1.109393 11.742264 2.182167 12.944558 4.789706 4.451354 2.578380 3.130053 5.161970 5.459321 3.093914 2.534343 9.283302 9.452804 7.741211 7.940203 10.478694 10.326688 0.000000 7.062364 4.249165 2.809777 5.266541 2.178625 9.203340 7.832596 10.380084 6.676383 1.109393 11.742589 2.182171 12.944519 4.450622 4.790081 3.131649 2.578579 5.457251 5.165426 2.533866 3.093923 9.451574 9.286780 7.938878 7.738765 10.326536 10.477684 1.774926 0.000000 5.260186 7.815105 9.193229 6.692911 10.372053 2.800434 4.234192 2.177767 5.278765 11.738053 1.108991 12.935084 2.182412 7.726877 7.926033 9.456383 9.288996 7.034570 6.805965 10.311596 10.462888 3.130703 2.580463 4.784550 4.445781 2.531876 3.092373 11.941102 11.809187 0.000000 5.256249 7.815043 9.192478 6.691812 10.371955 2.799792 4.234699 2.177769 5.277044 11.737500 1.108994 12.934917 2.182425 7.927414 7.726696 9.286969 9.455858 6.807023 7.030339 10.463479 10.311656 2.581408 3.127447 4.447565 4.786203 3.092411 2.532269 11.807666 11.940878 1.773773 0.000000 7.844297 5.308013 4.282506 6.705873 2.841214 10.414391 9.244607 11.773958 7.856405 2.197769 12.979109 1.106453 14.326452 5.199458 5.493558 4.811662 4.470410 7.071479 6.848100 2.614735 3.162436 10.496558 10.345891 9.491680 9.320329 11.849680 11.983569 3.108222 2.548179 12.926329 13.048329 0.000000 8.835861 6.093717 4.781638 7.346060 3.539660 11.244007 9.950587 12.516368 8.663441 2.205111 13.817337 1.105639 15.092162 6.268423 6.268615 4.937464 4.937196 7.464564 7.467354 3.818991 3.818926 11.324704 11.326118 10.015354 10.013014 12.583645 12.583868 2.531175 2.530749 13.886430 13.886063 1.787519 0.000000 7.841289 5.308461 4.282492 6.705846 2.841754 10.414553 9.245657 11.774625 7.855676 2.197772 12.979405 1.106449 14.327024 5.494853 5.199781 4.469472 4.811776 6.845191 7.074066 3.164092 2.614804 10.345049 10.496689 9.326430 9.489655 11.983755 11.851462 2.547733 3.108214 13.048294 12.926452 1.785392 1.787515 0.000000 7.090196 9.238287 10.416195 7.868663 11.777735 4.280785 5.302206 2.843220 6.709433 12.987803 2.198263 14.331300 1.106583 9.486179 9.319731 10.361655 10.512791 7.778126 7.973631 11.979620 11.847566 4.479110 4.817877 5.198985 5.497502 3.163355 2.613384 12.940024 13.061596 3.108745 2.548889 14.535109 15.185659 14.425808 0.000000 7.093259 9.238545 10.417101 7.869842 11.778036 4.281363 5.302035 2.843445 6.710989 12.988545 2.198285 14.331669 1.106584 9.318264 9.486958 10.515064 10.362184 7.979645 7.775417 11.846467 11.980518 4.818978 4.479866 5.492260 5.202027 2.614236 3.162843 13.062986 12.940740 2.548731 3.108766 14.425133 15.186231 14.536036 1.785984 0.000000 7.490375 9.936548 11.238813 8.677803 12.512370 4.774661 6.082203 3.539483 7.353845 13.818180 2.204019 15.087822 1.105529 10.003594 10.003579 11.334894 11.335008 8.784903 8.781548 12.572193 12.572417 4.941105 4.940049 6.264978 6.267265 3.816817 3.816282 13.892238 13.892524 2.530529 2.530371 15.176419 16.001488 15.176734 1.787175 1.787177 0.000000 4.6194307 0.1448691 0.1418381 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= 166 166 166 166 166 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 6512 LenP2D= 20677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.19D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 166 166 166 166 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.705879134738 -545.864057376748 -0.158178242010 -546.049535900202 -0.185478523454 -545.342949927342 0.706585972860 -546.066650158954 -0.723700231612 -546.140272474971 -0.073622316017 -546.140908993004 -0.000636518034 -546.141048664842 -0.000139671838 -546.141227687640 -0.000179022798 -546.141227195151 0.000000492490 -546.141227850729 -0.000000655578 -546.141227858342 -0.000000007613 -546.141227863690 -0.000000005348 -546.141227863754 -0.000000000064 -546.141227863747 0.000000000007 -546.141227864 15 5.438720131428e+02 -2.783256905436e+03 9.361336747072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890094. IVT= 116168 IEndB= 116168 NGot= 4160749568 MDV= 4033727055 LenX= 4033727055 LenY= 4033694930 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65239639e-03 -1.07985024e+00 2.54288773e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 1 1 1 1 1 1 0.000681388 0.043199811 -0.001363678 -0.001458190 -0.002665864 0.000344491 -0.004714394 0.009042867 0.000076854 0.001717593 0.008974298 -0.002188627 -0.000813237 -0.010792097 0.000144970 -0.002463492 0.005541864 -0.000944428 -0.006187400 0.005781381 0.000445807 0.008644089 0.000731144 0.000917580 -0.000670837 -0.033518141 0.002892448 0.000753866 0.005578695 -0.000096231 0.003213162 -0.003128887 -0.000244108 0.006515828 -0.001950390 -0.000025007 -0.005459865 0.002076441 -0.000036034 -0.000466614 0.004439901 -0.004277763 -0.000251795 0.004772761 0.003878914 0.000888436 -0.005479500 0.006246771 0.000576179 -0.005889388 -0.005952057 -0.000853381 -0.008264656 0.005174680 -0.000442088 -0.009240281 -0.003693795 -0.000283298 0.005033566 -0.005868517 0.000403012 0.005377140 0.005604872 0.000536345 0.004765224 0.004679545 0.001336164 0.005269938 -0.003761399 0.001149657 -0.009334005 0.003978812 0.000665172 -0.008810002 -0.005119926 -0.001317924 -0.005488763 -0.006708776 -0.001778222 -0.006592189 0.005860988 -0.000928788 -0.005521111 0.005987728 -0.001869331 -0.005802972 -0.005304851 0.001403153 0.006179478 -0.005081127 0.001265739 0.005410841 0.005954390 0.000528812 0.004681310 -0.005540222 0.008094348 -0.001992910 -0.000398013 0.001302364 0.005176581 0.005073741 -0.001103217 -0.005307673 0.005052098 -0.000935712 -0.004511869 -0.005731509 -0.007677520 0.002257454 0.000021379 0.043199811 0.006870056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.148313384694 -546.148337457000 -0.000024072306 -546.148337057839 0.000000399161 -546.148337528929 -0.000000471090 -546.148337534183 -0.000000005255 -546.148337534460 -0.000000000277 -546.148337534487 -0.000000000027 -546.148337534484 0.000000000003 -546.148337534 8 5.431040147142e+02 -2.764621195109e+03 9.272918774562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890094. IVT= 116168 IEndB= 116168 NGot= 4160749568 MDV= 4033727055 LenX= 4033727055 LenY= 4033694930 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.751357 -9.984519 -9.903933 -9.903861 -9.887611 -9.887565 -9.887519 -9.887481 -9.886843 -9.886384 -9.883903 -9.878530 -9.877412 -0.946439 -0.730936 -0.724430 -0.701680 -0.684671 -0.650963 -0.620229 -0.582426 -0.544970 -0.520221 -0.511589 -0.510303 -0.461881 -0.434158 -0.421502 -0.413385 -0.404895 -0.387195 -0.382987 -0.369036 -0.364560 -0.360672 -0.351272 -0.339503 -0.338072 -0.328444 -0.313905 -0.308981 -0.299574 -0.298128 -0.289272 -0.284305 -0.280800 -0.280598 -0.278533 -0.273291 -0.271348 -0.266231 -0.194932 -0.058543 0.071806 0.085474 0.088038 0.092195 0.096179 0.108086 0.116134 0.127091 0.136374 0.142335 0.144075 0.147532 0.150253 0.154513 0.162175 0.163636 0.172261 0.175487 0.179038 0.181208 0.181994 0.185487 0.186221 0.191537 0.201186 0.203990 0.213694 0.219303 0.221062 0.229961 0.240992 0.241712 0.242734 0.248559 0.255916 0.262865 0.275333 0.275882 0.279946 0.285126 0.290113 0.304474 0.308026 0.308915 0.319490 0.333047 0.342616 0.346674 0.347255 0.350585 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0.01128 -0.00009 0.10431 -0.00329 -0.00111 0.00395 0.08396 0.00300 1.11716 -0.08848 0.08692 -0.01758 0.60809 -0.20765 0.09422 -0.01737 0.09872 0.73735 -0.00905 -0.10168 0.27767 -0.03689 -0.33626 0.34558 -0.00296 0.62032 0.01385 -0.44660 -0.03187 0.26331 -0.00434 0.69633 -0.17886 0.49165 0.14715 -0.54770 -0.41083 0.00248 -0.43187 -0.45750 -0.56264 0.34110 -0.67062 0.59351 0.34225 -0.12487 -0.01718 0.17052 0.32082 -0.04929 -0.42284 0.00051 -0.04885 -0.00004 1.82513 -0.01089 0.57075 0.04761 -0.01187 0.20987 1.07612 0.26189 -0.01363 0.00988 1.32187 0.55093 -0.60388 -0.00642 0.11422 -0.00361 0.14793 0.02303 0.10662 0.04248 -0.02299 -0.04702 0.01586 -0.05750 -0.00217 -0.04760 0.00054 -0.09270 0.00465 0.05923 0.00324 -0.02270 0.01552 -0.00211 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.13255 0.85915 0.97721 0.87139 1.35565 1.06615 0.94329 0.44401 0.20662 0.34975 1.17428 0.81424 0.72312 0.61792 0.84492 0.88561 0.93068 0.04265 0.11179 0.23096 1.17431 0.81422 0.72302 0.62113 0.86106 0.87793 0.91243 0.04677 0.14316 0.18386 1.17427 0.81411 0.72435 0.65161 0.87013 0.89564 0.91242 0.07428 0.16856 0.23544 1.17432 0.81423 0.72478 0.61310 0.85700 0.87732 0.91584 0.03804 0.13636 0.20205 1.17428 0.81424 0.72338 0.61717 0.84569 0.88516 0.93056 0.04074 0.11158 0.22485 1.17427 0.81411 0.72435 0.65174 0.86953 0.89612 0.91248 0.07313 0.16893 0.23293 1.17432 0.81424 0.72404 0.61506 0.86003 0.87733 0.91221 0.04028 0.13908 0.18238 1.17471 0.81380 0.79093 0.38185 0.93602 0.85774 0.62999 0.04139 0.00448 0.17231 1.17431 0.81428 0.72436 0.60743 0.85328 0.87937 0.91599 0.04819 0.14312 0.19567 1.17431 0.81428 0.72437 0.60821 0.85129 0.87989 0.91856 0.04559 0.13989 0.20052 1.17426 0.81436 0.72497 0.68438 0.88303 0.89937 0.91637 0.16773 0.19785 0.23351 1.17426 0.81436 0.72485 0.68466 0.88373 0.89964 0.91550 0.16825 0.20009 0.23070 0.51207 0.27248 0.51202 0.27185 0.51365 0.30281 0.51366 0.30273 0.50736 0.26109 0.50751 0.26097 0.51330 0.29668 0.51329 0.29664 0.51190 0.27465 0.51193 0.27490 0.50735 0.26219 0.50738 0.26204 0.51354 0.30454 0.51353 0.30453 0.51419 0.29221 0.51419 0.29222 0.51392 0.28863 0.51392 0.28861 0.51088 0.27866 0.51142 0.27368 0.51088 0.27864 0.51095 0.28035 0.51095 0.28036 0.51132 0.27155 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 O 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 H H H H H H -0.205774 -0.376162 -0.357885 -0.520809 -0.353041 -0.367662 -0.517588 -0.338971 0.196793 -0.356003 -0.356908 -0.695834 -0.696055 0.215456 0.216133 0.183548 0.183608 0.231548 0.231517 0.190024 0.190070 0.213452 0.213177 0.230452 0.230586 0.181920 0.181941 0.193598 0.193593 0.197441 0.197470 0.210459 0.214904 0.210482 0.208699 0.208696 0.217126 0.00000 -7.90179387e-03 -1.12867788e+00 -9.09359771e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0201 -2.8688 -0.0231 2.8690 -82.2400 -88.9402 -81.4277 1.0294 0.0180 -0.0348 1.9626 -4.7376 2.7750 1.0294 0.0180 -0.0348 -11.4422 -0.8895 2.1854 0.8872 6.4557 0.7871 -1.8904 1.8184 0.7221 0.0325 -10233.4928 -377.1486 -155.5038 -101.3265 5.3736 -15.4588 -0.7854 5.2610 -0.5384 -1749.1323 -1678.8700 -75.2724 -0.2291 1.7588 -0.0668 0 -546.1483375 1.752E-9 6.644E-6 1.4591609,-3.5222765,2.0631157,0.7653067,0.0133634,-0.0259067 C01 [X(C12H24O1)] -0.0079018 -1.1286779 -0.0090936 @ -0.000000678 0.000006876 -0.000010405 -0.000003592 -0.000014814 -0.000014779 -0.000001057 0.000010389 0.000004650 0.000000985 0.000023499 0.000034084 -0.000003564 -0.000007543 0.000001047 0.000003544 -0.000003649 -0.000016324 0.000005066 0.000012927 0.000019700 0.000001122 0.000000686 0.000002868 0.000002015 -0.000022460 -0.000018134 -0.000000389 0.000004766 0.000000574 -0.000004369 -0.000002643 -0.000001867 -0.000000680 -0.000002412 -0.000000866 0.000004740 0.000002406 -0.000000333 -0.000005483 0.000001099 0.000004962 0.000004967 0.000003350 0.000004346 0.000000642 -0.000002105 -0.000001583 0.000000127 0.000000745 0.000000385 -0.000003508 -0.000007326 -0.000008234 0.000001626 -0.000001340 -0.000008719 -0.000000272 0.000000122 0.000001050 0.000000047 0.000001527 -0.000001628 -0.000007095 -0.000000830 0.000004618 0.000005433 -0.000000288 0.000006348 0.000001874 -0.000000395 -0.000000793 -0.000002675 -0.000003703 -0.000001045 0.000000348 0.000002657 0.000001252 0.000000580 -0.000000653 -0.000001576 0.000000288 -0.000000018 -0.000001601 -0.000000597 -0.000000716 0.000002187 0.000000925 -0.000000230 0.000001484 0.000000914 -0.000000077 -0.000001713 0.000000841 -0.000001535 0.000001281 -0.000001345 0.000002503 0.000001041 -0.000000194 0.000000859 -0.000002153 -0.000000804 0.000000583 -0.000001455 -0.000001071 -0.000000460 0.000002151 0.000001288 -0.000001795 -0.000000820 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,5,8,3,6,2,7,4,9,1/CRV:12.3,13.1/rA:37O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s6;s6;s1s4s7;s5;s8;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000080165 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,10,11,5,8,3,6,2,7,4,9,1/CRV:12.3,13.1/rA:37O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s6;s6;s1s4s7;s5;s8;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000080165-Freq.chk nprocshared=8 mem=31GB #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 000080165 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 16 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000034 0.000007 0.027512 0.004872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.389081e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.0769540898 178 408 178 52 52 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 37 37 37 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,5,8,3,6,2,7,4,9,1/CRV:12.3,13.1/rA:37O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s6;s6;s1s4s7;s5;s8;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852620 0.000000 4.386471 1.544721 0.000000 2.444744 1.539769 2.566441 0.000000 5.299683 2.576376 1.545501 3.949369 0.000000 2.852615 5.164574 6.507851 3.978405 7.740950 0.000000 2.444816 3.978387 5.172009 2.605571 6.517670 1.539841 0.000000 4.386398 6.507794 7.738437 5.171998 9.067967 1.544633 2.566431 0.000000 1.260280 2.582733 3.952319 1.533232 5.158860 2.582749 1.533273 3.952277 0.000000 6.773299 3.961875 2.582956 5.149396 1.545831 9.074254 7.754961 10.321387 6.501650 0.000000 5.299667 7.741112 9.068253 6.517954 10.317487 2.576538 3.949741 1.546040 5.159046 11.641878 0.000000 7.826790 5.151955 3.960889 6.489816 2.575606 10.316523 9.078648 11.635712 7.734455 1.544145 12.893060 0.000000 6.768752 9.068060 10.314608 7.748168 11.635322 3.956585 5.142601 2.576171 6.495688 12.897559 1.543926 14.206080 0.000000 2.779217 1.106988 2.185748 2.172148 2.813253 5.272954 4.256446 6.677768 2.814396 4.257657 7.810803 5.277225 9.188272 0.000000 2.768397 1.106912 2.185911 2.171890 2.813215 5.272506 4.258419 6.678632 2.811285 4.257941 7.810669 5.277061 9.188851 1.764461 0.000000 4.819976 2.183940 1.110767 2.799573 2.178915 6.691472 5.294438 7.822182 4.237037 2.809373 9.202030 4.247918 10.378531 3.101626 2.546772 0.000000 4.826272 2.184089 1.110763 2.799979 2.178975 6.691928 5.292989 7.821568 4.239228 2.808987 9.202242 4.248077 10.378134 2.546594 3.101816 1.776792 0.000000 3.154685 2.191029 2.809339 1.111321 4.253360 4.256859 2.822259 5.278223 2.153919 5.281828 6.686485 6.685570 7.815089 3.099648 2.549247 2.583603 3.131674 0.000000 3.161168 2.191711 2.811851 1.111171 4.255639 4.253892 2.816091 5.273880 2.154878 5.284553 6.683176 6.688352 7.811168 2.548905 3.099850 3.134360 2.586852 1.762954 0.000000 5.264800 2.803863 2.180537 4.238220 1.110040 7.819093 6.695587 9.196367 5.282582 2.180031 10.376032 2.802282 11.735513 2.584725 3.132278 3.095129 2.535209 4.787791 4.451005 0.000000 5.259587 2.804099 2.180454 4.238110 1.110036 7.819049 6.696960 9.197148 5.281168 2.180049 10.376188 2.801784 11.736141 3.133030 2.584978 2.534626 3.095109 4.449015 4.789677 1.775084 0.000000 2.770610 5.272355 6.677192 4.256012 7.810184 1.106977 2.172091 2.185856 2.811072 9.193303 2.814002 10.365151 4.254239 5.441188 5.145288 6.805747 7.033750 4.443472 4.779270 7.931116 7.730249 0.000000 2.776913 5.273053 6.679288 4.258830 7.811040 1.107012 2.172114 2.185726 2.814596 9.195048 2.812504 10.366139 4.253588 5.146434 5.438753 7.035305 6.810334 4.784480 4.445976 7.731158 7.930276 1.764538 0.000000 3.157822 4.257161 5.276527 2.818784 6.686098 2.191475 1.111263 2.809039 2.154318 7.821196 4.254393 9.197597 5.274244 4.782593 4.449887 5.162848 5.454365 2.579249 3.115568 7.037135 6.814031 2.550631 3.099887 0.000000 3.158163 4.253412 5.275410 2.819468 6.682689 2.191539 1.111216 2.812385 2.154505 7.819438 4.255743 9.194427 5.277422 4.439474 4.781011 5.458642 5.160190 3.127891 2.573398 6.806340 7.035221 3.099872 2.547834 1.762891 0.000000 4.825897 6.692655 7.823360 5.295441 9.202862 2.184815 2.800324 1.110758 4.240059 10.386854 2.178743 11.743150 2.800420 6.807735 7.035842 7.950381 7.747970 5.461163 5.161185 9.291931 9.461400 3.102357 2.547955 3.130424 2.587794 0.000000 4.822442 6.693280 7.823086 5.294650 9.203431 2.184669 2.801652 1.110753 4.238629 10.386841 2.178694 11.743635 2.799859 7.035634 6.810883 7.748312 7.948111 5.164756 5.454607 9.461194 9.294337 2.546731 3.102171 2.585606 3.137951 1.776720 0.000000 7.058244 4.249004 2.809211 5.265927 2.178629 9.202861 7.833241 10.380247 6.674853 1.109393 11.742264 2.182167 12.944558 4.789706 4.451355 2.578381 3.130053 5.161971 5.459321 3.093914 2.534343 9.283303 9.452804 7.741211 7.940203 10.478694 10.326688 0.000000 7.062364 4.249164 2.809776 5.266540 2.178625 9.203340 7.832596 10.380083 6.676383 1.109393 11.742589 2.182171 12.944518 4.450621 4.790081 3.131649 2.578578 5.457251 5.165425 2.533867 3.093922 9.451574 9.286779 7.938877 7.738764 10.326536 10.477683 1.774926 0.000000 5.260186 7.815105 9.193230 6.692912 10.372054 2.800434 4.234192 2.177768 5.278765 11.738053 1.108991 12.935084 2.182411 7.726877 7.926033 9.456383 9.288997 7.034570 6.805965 10.311596 10.462887 3.130703 2.580464 4.784550 4.445782 2.531877 3.092373 11.941102 11.809187 0.000000 5.256249 7.815043 9.192479 6.691813 10.371956 2.799793 4.234699 2.177769 5.277044 11.737500 1.108994 12.934917 2.182424 7.927415 7.726696 9.286969 9.455859 6.807024 7.030340 10.463479 10.311656 2.581409 3.127448 4.447566 4.786204 3.092411 2.532269 11.807667 11.940878 1.773772 0.000000 7.844298 5.308014 4.282506 6.705873 2.841214 10.414391 9.244608 11.773959 7.856405 2.197769 12.979109 1.106453 14.326452 5.199458 5.493558 4.811663 4.470410 7.071480 6.848100 2.614735 3.162436 10.496558 10.345891 9.491680 9.320329 11.849680 11.983569 3.108222 2.548179 12.926329 13.048330 0.000000 8.835861 6.093717 4.781638 7.346059 3.539660 11.244007 9.950587 12.516368 8.663441 2.205111 13.817336 1.105639 15.092162 6.268422 6.268615 4.937465 4.937196 7.464564 7.467354 3.818991 3.818927 11.324703 11.326118 10.015353 10.013014 12.583645 12.583867 2.531175 2.530750 13.886431 13.886063 1.787518 0.000000 7.841289 5.308460 4.282491 6.705845 2.841754 10.414553 9.245657 11.774625 7.855676 2.197773 12.979404 1.106449 14.327023 5.494852 5.199780 4.469472 4.811776 6.845190 7.074066 3.164092 2.614804 10.345048 10.496688 9.326430 9.489654 11.983754 11.851461 2.547733 3.108214 13.048294 12.926452 1.785392 1.787515 0.000000 7.090196 9.238287 10.416195 7.868664 11.777736 4.280786 5.302206 2.843220 6.709433 12.987803 2.198264 14.331300 1.106583 9.486179 9.319731 10.361655 10.512791 7.778126 7.973632 11.979620 11.847566 4.479110 4.817878 5.198986 5.497502 3.163356 2.613385 12.940025 13.061596 3.108745 2.548889 14.535109 15.185659 14.425808 0.000000 7.093259 9.238545 10.417101 7.869843 11.778036 4.281363 5.302035 2.843445 6.710989 12.988545 2.198285 14.331669 1.106583 9.318265 9.486958 10.515064 10.362185 7.979645 7.775417 11.846467 11.980518 4.818978 4.479867 5.492260 5.202028 2.614237 3.162843 13.062987 12.940740 2.548731 3.108765 14.425134 15.186231 14.536036 1.785983 0.000000 7.490374 9.936548 11.238813 8.677803 12.512370 4.774661 6.082203 3.539482 7.353845 13.818179 2.204019 15.087822 1.105529 10.003594 10.003578 11.334893 11.335008 8.784903 8.781548 12.572193 12.572416 4.941105 4.940049 6.264978 6.267265 3.816817 3.816282 13.892238 13.892524 2.530529 2.530370 15.176419 16.001487 15.176733 1.787174 1.787176 0.000000 C12H24O 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 0 160.12779999999998 AuxInfo=1/0/N:12,13,10,11,5,8,3,6,2,7,4,9,1/CRV:12.3,13.1/rA:37O1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s6;s6;s1s4s7;s5;s8;s10;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.6194299 0.1448691 0.1418381 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= 8001 NPrTT= 39126 LenC2= 6512 LenP2D= 20677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.19D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 166 166 166 166 166 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.735078285441 -545.882281792901 -0.147203507460 -546.032432748696 -0.150150955795 -545.101414570083 0.931018178613 -546.044464838545 -0.943050268462 -546.147705174225 -0.103240335680 -546.147883594991 -0.000178420766 -546.148003256159 -0.000119661168 -546.148336932664 -0.000333676505 -546.148334745896 0.000002186768 -546.148337225070 -0.000002479175 -546.148337294002 -0.000000068931 -546.148337300129 -0.000000006127 -546.148337300227 -0.000000000098 -546.148337300236 -0.000000000009 -546.148337300 15 5.431040144942e+02 -2.764621165978e+03 9.272918600934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890398. IVT= 116472 IEndB= 116472 NGot= 4160749568 MDV= 4033726751 LenX= 4033726751 LenY= 4033694626 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= 15931 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160749016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784715. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 1.33D+02 4.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 4.89D+01 2.55D+00. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 5.19D-02 4.72D-02. 109 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 5.22D-05 8.53D-04. 39 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 3.57D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 2.41D-13 7.39D-08. 1 vectors produced by pass 6 Test12= 6.55D-15 1.00D-09 XBig12= 1.80D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 485 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.743 -1.012 120.596 0.011 0.002 105.270 197.688 -0.168 221.470 0.031 -0.077 183.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990.600S 2017-06-12T01:52:27.000+02:00 -18.75136 -9.98452 -9.90393 -9.90386 -9.88761 -9.88756 -9.88752 -9.88748 -9.88684 -9.88638 -9.88390 -9.87853 -9.87741 -0.94644 -0.73094 -0.72443 -0.70168 -0.68467 -0.65096 -0.62023 -0.58243 -0.54497 -0.52022 -0.51159 -0.51030 -0.46188 -0.43416 -0.42150 -0.41338 -0.40489 -0.38720 -0.38299 -0.36904 -0.36456 -0.36067 -0.35127 -0.33950 -0.33807 -0.32844 -0.31390 -0.30898 -0.29957 -0.29813 -0.28927 -0.28431 -0.28080 -0.28060 -0.27853 -0.27329 -0.27135 -0.26623 -0.19493 -0.05854 0.07181 0.08547 0.08804 0.09219 0.09618 0.10809 0.11613 0.12709 0.13637 0.14233 0.14408 0.14753 0.15025 0.15451 0.16217 0.16364 0.17226 0.17549 0.17904 0.18121 0.18199 0.18549 0.18622 0.19154 0.20119 0.20399 0.21369 0.21930 0.22106 0.22996 0.24099 0.24171 0.24273 0.24856 0.25592 0.26286 0.27533 0.27588 0.27995 0.28513 0.29011 0.30447 0.30803 0.30891 0.31949 0.33305 0.34262 0.34667 0.34725 0.35059 0.35761 0.38701 0.38738 0.39396 0.41989 0.43237 0.43385 0.44066 0.46089 0.46311 0.48682 0.49590 0.49790 0.50239 0.51249 0.51811 0.53898 0.54422 0.56706 0.61160 0.62692 0.70064 0.77473 0.80566 0.81994 0.84331 0.85595 0.88030 0.89545 0.92397 0.93656 0.95389 0.96989 0.98996 0.99331 0.99428 1.00772 1.00875 1.01248 1.01582 1.05748 1.08449 1.08564 1.08612 1.09171 1.13287 1.13956 1.14185 1.14459 1.15779 1.16758 1.17780 1.19437 1.20237 1.21765 1.23117 1.28470 1.36272 1.39311 1.47652 1.55137 1.64558 22.43865 22.52313 22.53314 22.58197 22.59361 22.62410 22.64190 22.66094 22.67515 22.68409 22.68931 22.69047 41.53365 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 O 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 H H H H H H -0.205774 -0.376163 -0.357885 -0.520807 -0.353042 -0.367662 -0.517589 -0.338972 0.196792 -0.356001 -0.356906 -0.695834 -0.696057 0.215456 0.216134 0.183548 0.183609 0.231547 0.231517 0.190024 0.190070 0.213453 0.213176 0.230451 0.230587 0.181920 0.181941 0.193597 0.193593 0.197441 0.197470 0.210459 0.214904 0.210482 0.208699 0.208696 0.217126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.205774 0.055427 0.009271 -0.057743 0.027052 0.058967 -0.056551 0.024889 0.196792 0.031190 0.038005 -0.059990 -0.061536 0.00000 1.15675172e-02 -1.12868153e+00 2.20831474e-03 1.74743361e+02 -1.01177234e+00 1.20596077e+02 1.05899191e-02 2.12552355e-03 1.05270350e+02 -4.7511 -0.0010 0.0009 0.0012 9.0517 21.1367 33.8291 35.4639 35.9559 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 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 26.8897 35.4564 35.9447 53.3895 56.4943 80.2659 89.0776 105.7550 118.9458 129.5155 142.9964 167.7177 183.6841 224.1562 224.4091 235.7218 297.1335 367.7190 402.7579 437.1155 449.4350 487.6200 662.3494 694.6900 722.8476 728.9316 744.9200 778.7283 825.4053 850.3373 874.5505 887.9099 902.2545 941.0354 973.1375 978.8067 1012.3173 1029.3256 1039.1669 1061.6845 1071.0400 1074.7117 1083.1211 1087.3275 1122.6506 1129.0782 1137.7151 1188.9801 1200.8530 1230.0666 1238.7806 1243.1089 1258.4371 1279.1709 1282.0000 1286.5683 1290.1153 1293.8077 1297.9395 1304.6159 1330.3504 1349.3709 1355.6958 1358.6365 1359.8685 1388.5383 1388.7555 1424.5918 1435.4701 1463.3957 1464.3560 1466.1786 1469.8778 1473.4119 1475.9293 1476.1860 1479.1200 1481.9082 1488.8035 1489.6809 1629.1225 2948.0814 2949.9933 2951.1926 2957.9422 2958.4876 2968.5899 2970.7258 2972.0588 2972.5645 2987.8918 2989.9214 2992.4956 2993.8808 2994.6118 3001.3283 3004.9211 3023.9845 3031.0187 3055.8582 3057.4786 3068.7092 3069.3056 3071.2602 3071.6775 3.6852 2.3847 2.0958 2.7786 2.9304 1.8628 3.6434 1.8323 1.8441 2.2254 1.9633 3.5474 4.1320 1.1295 1.1326 4.3330 3.7417 3.2192 3.3905 3.0825 1.9662 3.2330 4.7227 1.1553 1.0760 1.0862 1.1423 1.2046 1.2484 4.2094 1.2786 1.9301 1.9729 1.2291 3.9288 1.2099 3.7976 3.5316 1.0742 2.9541 2.1994 2.2240 2.2044 1.9381 2.7419 2.7193 1.7887 1.7019 1.5364 1.3143 1.3222 1.3690 1.2499 1.1069 1.3669 1.0451 1.1073 1.1072 1.1009 1.4628 1.5131 1.5801 1.6397 1.6839 1.7575 1.2179 1.2172 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