Gaussian 09 GINC-KIMIK2021 CBGUSER 000182292 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12261.inp" -scrdir="/scratch/" chk=000182292.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182292 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 6 37 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.6635 1.6634 1.4243 1.4237 1.4628 0.9805 1.5328 1.5314 1.1149 1.5326 1.1082 1.1126 1.5329 1.1079 1.1107 1.5345 1.1075 1.109 1.5349 1.1084 1.1074 1.5352 1.1081 1.1073 1.5267 1.1077 1.1078 1.5268 1.1078 1.1076 1.0963 1.0962 1.0959 1.0957 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 6 37 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 91.7016 109.3136 109.8315 110.0275 109.5948 122.1356 119.7091 115.0541 107.7815 103.4392 107.6552 113.589 111.8578 111.91 112.05 110.1407 110.4864 110.0357 109.8861 103.9421 112.0644 109.6526 108.8632 110.232 109.9537 105.878 112.4837 110.2358 108.8496 110.0556 109.4447 105.5247 111.4288 109.6714 110.2113 109.8832 109.7772 105.7109 111.4471 109.9442 110.3331 109.7534 109.6975 105.4953 111.5634 109.9666 109.9108 109.6951 109.6872 105.858 111.5798 109.8986 109.9599 109.6614 109.69 105.8921 111.6752 111.6985 111.2009 107.2843 107.3678 107.3731 111.2371 111.6373 111.6864 107.3907 107.4208 107.2288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 6 6 37 37 37 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -168.1444 -56.2149 80.3015 0.6352 -110.6499 112.4029 -79.4809 159.9408 41.3419 161.695 -75.4667 38.8 -84.3282 38.5102 152.7769 43.5422 166.3805 -79.3528 -82.8687 154.3807 38.9757 160.5826 37.832 -77.573 32.7393 -90.0114 154.5837 -74.1607 49.0782 164.3731 162.9416 -73.8196 41.4754 49.0733 172.3121 -72.3929 178.19 56.2986 -59.6807 -59.3882 178.7204 62.7411 56.9718 -64.9196 179.1012 -179.754 -57.8273 58.1209 56.9064 178.8332 -65.2187 -58.6277 63.299 179.2472 179.7559 57.8093 -58.3462 -58.4754 179.578 63.4226 57.3763 -64.5703 179.2742 179.9261 58.0582 -58.1274 57.889 -63.9789 179.8355 -57.5827 -179.4506 64.3638 59.8787 -60.2705 179.7928 -178.0182 61.8326 -58.104 -62.1483 177.7025 57.7659 -179.9737 -60.0314 60.0124 -57.9691 61.9733 -177.9829 57.9242 177.8665 -62.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 9591 NPrTT= 46740 LenC2= 8566 LenP2D= 26764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.82D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00062 0.00285 0.00301 0.00317 0.00335 0.00363 0.00402 0.00408 0.00414 0.00523 0.00639 0.03363 0.03442 0.03456 0.03499 0.03509 0.03576 0.03808 0.04212 0.04759 0.04771 0.04775 0.04798 0.04818 0.04824 0.04842 0.05069 0.05490 0.05505 0.05550 0.05563 0.07955 0.08297 0.08367 0.08372 0.08427 0.08519 0.08694 0.08732 0.11310 0.12128 0.12210 0.12231 0.12237 0.12361 0.12436 0.12824 0.14036 0.14862 0.15638 0.15987 0.15999 0.16001 0.16005 0.16060 0.16122 0.16655 0.16848 0.18275 0.20183 0.21624 0.21895 0.21898 0.21946 0.22245 0.22636 0.23181 0.24212 0.27640 0.28784 0.28986 0.29058 0.29139 0.29321 0.29642 0.29706 0.29758 0.30337 0.31369 0.32039 0.32349 0.32461 0.32738 0.32775 0.32809 0.32825 0.32837 0.32840 0.32853 0.32858 0.32875 0.32884 0.32987 0.33049 0.33985 0.34091 0.34103 0.34109 0.34148 0.34207 0.35129 0.51300 0.65156 1.07409 RFO step: Lambda=-2.68137695D-09. 1 2 0.00103632 0.00000055 0.00000044 0.00000000 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 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 3.50240 3.43620 3.03772 3.02178 2.84759 1.89576 2.91078 2.91477 2.09454 2.93056 2.09260 2.09533 2.91633 2.09575 2.09397 2.92410 2.09668 2.09438 2.92090 2.09339 2.09715 2.92237 2.09650 2.09591 2.91697 2.09654 2.09586 2.91706 2.09613 2.09657 2.09068 2.09052 2.08852 2.08886 2.09028 2.09070 1.58822 1.90012 1.99177 1.95163 1.86790 2.09747 2.00515 1.83556 1.91997 1.79239 1.87669 2.00047 1.94196 1.92316 1.98585 1.89452 1.90530 1.92291 1.89122 1.85986 1.99863 1.86851 1.89215 1.91358 1.92638 1.85866 1.99563 1.92607 1.88242 1.91270 1.89289 1.84775 1.96458 1.91216 1.91059 1.90817 1.90702 1.85829 1.96760 1.90561 1.93028 1.90710 1.89666 1.85296 1.96832 1.90766 1.90559 1.91160 1.91259 1.85460 1.96886 1.90400 1.90677 1.91287 1.91312 1.85469 1.93813 1.93827 1.94485 1.87795 1.88061 1.88122 1.94559 1.93657 1.93805 1.88203 1.88177 1.87707 -2.73270 -0.75167 1.64486 0.34497 -1.58916 2.36333 -1.35361 2.79253 0.76376 2.94668 -1.18886 0.83190 -1.32771 0.81993 2.84069 0.86883 3.01647 -1.24595 -1.26294 2.89519 0.89630 2.93851 0.81345 -1.18544 0.73222 -1.39284 2.89146 -1.17055 0.99505 3.00580 2.98059 -1.13699 0.87376 0.95208 3.11767 -1.15476 3.13403 1.00699 -1.02470 -1.04893 3.10722 1.07553 0.99322 -1.13382 3.11768 -3.04296 -0.91988 1.11286 1.06751 -3.09261 -1.05986 -0.94194 1.18113 -3.06931 3.12351 0.99276 -1.02914 -1.03037 3.12206 1.10016 0.99703 -1.13372 3.12756 -3.13965 1.01341 -1.00722 1.02131 -1.10882 -3.12945 -0.99340 -3.12353 1.13903 1.03959 -1.04935 3.13628 -3.11507 1.07918 -1.01838 -1.08700 3.10725 1.00969 -3.13799 -1.04006 1.04659 -1.01287 1.08506 -3.11148 1.01634 3.11427 -1.08227 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00001 -0.00001 -0.00001 3.50244 3.43622 3.03770 3.02184 2.84744 1.89577 2.91083 2.91479 2.09455 2.93054 2.09260 2.09532 2.91632 2.09575 2.09397 2.92411 2.09669 2.09438 2.92090 2.09339 2.09715 2.92237 2.09650 2.09591 2.91697 2.09654 2.09586 2.91707 2.09613 2.09657 2.09068 2.09052 2.08852 2.08886 2.09028 2.09070 1.58814 1.90013 1.99178 1.95164 1.86796 2.09746 2.00523 1.83553 1.92003 1.79244 1.87675 2.00043 1.94192 1.92308 1.98580 1.89452 1.90530 1.92292 1.89127 1.85986 1.99861 1.86850 1.89215 1.91361 1.92638 1.85866 1.99562 1.92605 1.88248 1.91269 1.89287 1.84774 1.96458 1.91216 1.91060 1.90817 1.90701 1.85828 1.96759 1.90560 1.93030 1.90710 1.89667 1.85296 1.96831 1.90765 1.90560 1.91160 1.91259 1.85460 1.96886 1.90401 1.90676 1.91287 1.91312 1.85470 1.93813 1.93827 1.94485 1.87795 1.88061 1.88122 1.94559 1.93657 1.93804 1.88202 1.88178 1.87707 -2.73309 -0.75209 1.64444 0.34442 -1.58968 2.36277 -1.35397 2.79216 0.76343 2.94611 -1.18946 0.83130 -1.32820 0.81941 2.84017 0.86817 3.01578 -1.24664 -1.26292 2.89518 0.89630 2.93844 0.81336 -1.18552 0.73230 -1.39278 2.89152 -1.17135 0.99421 3.00498 2.97983 -1.13780 0.87297 0.95127 3.11683 -1.15558 3.13403 1.00699 -1.02469 -1.04893 3.10721 1.07553 0.99323 -1.13381 3.11769 -3.04357 -0.92052 1.11222 1.06693 -3.09320 -1.06046 -0.94249 1.18056 -3.06988 3.12356 0.99281 -1.02909 -1.03033 3.12211 1.10021 0.99706 -1.13368 3.12760 -3.13973 1.01333 -1.00730 1.02126 -1.10887 -3.12951 -0.99345 -3.12358 1.13897 1.03955 -1.04939 3.13624 -3.11512 1.07913 -1.01843 -1.08705 3.10720 1.00964 -3.13801 -1.04008 1.04656 -1.01288 1.08505 -3.11149 1.01633 3.11426 -1.08228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.005254 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.802513e-09 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 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 6 37 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8534 1.8184 1.6075 1.5991 1.5069 1.0032 1.5403 1.5424 1.1084 1.5508 1.1074 1.1088 1.5433 1.109 1.1081 1.5474 1.1095 1.1083 1.5457 1.1078 1.1098 1.5465 1.1094 1.1091 1.5436 1.1094 1.1091 1.5436 1.1092 1.1095 1.1063 1.1063 1.1052 1.1054 1.1061 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 2 2 2 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 6 37 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 90.9982 108.8689 114.1198 111.8201 107.023 120.1764 114.8867 105.1697 110.0063 102.6964 107.5262 114.6186 111.2659 110.1889 113.781 108.5482 109.1658 110.1744 108.3592 106.5619 114.5128 107.058 108.4121 109.6398 110.3734 106.4936 114.3413 110.3554 107.8545 109.5897 108.4545 105.868 112.562 109.5589 109.4686 109.3299 109.264 106.472 112.7352 109.1836 110.5971 109.2689 108.6706 106.167 112.7763 109.3008 109.1824 109.5267 109.5833 106.2608 112.8076 109.0912 109.2498 109.5993 109.6139 106.266 111.0467 111.0546 111.4318 107.5986 107.751 107.7858 111.4744 110.9572 111.042 107.8321 107.8175 107.548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 1 1 1 2 2 2 8 8 8 16 16 16 2 2 2 7 7 7 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 1 1 1 1 1 1 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 6 6 37 37 37 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 -156.572 -43.0678 94.2435 19.7653 -91.052 135.4088 -77.5562 160.0003 43.76 168.8326 -68.1167 47.6643 -76.0721 46.9786 162.7596 49.7805 172.8313 -71.3877 -72.3611 165.882 51.354 168.364 46.6072 -67.9209 41.9531 -79.8038 165.6682 -67.0673 57.0123 172.2198 170.7754 -65.145 50.0625 54.55 178.6296 -66.1629 179.5668 57.6965 -58.7109 -60.099 178.0306 61.6233 56.9073 -64.963 178.6296 -174.3486 -52.7055 63.7623 61.1636 -177.1933 -60.7256 -53.9691 67.674 -175.8583 178.9639 56.881 -58.9654 -59.036 178.8811 63.0346 57.1255 -64.9574 179.1961 -179.8887 58.0642 -57.7096 58.5165 -63.5306 -179.3044 -56.9177 -178.9649 65.2614 59.5641 -60.1232 179.6957 -178.4803 61.8325 -58.3486 -62.2804 178.0323 57.8512 -179.7936 -59.5912 59.9649 -58.0331 62.1694 -178.2745 58.2322 178.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.663485 0.000000 1.663392 2.387129 0.000000 1.424278 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2.524317 3.103517 4.199647 5.634911 1.776489 0.000000 4.432160 4.495490 6.221035 4.004305 4.561724 3.511553 2.794340 4.733118 2.180215 5.691864 1.109420 7.003169 2.180521 8.097719 2.805322 3.127323 3.769981 2.528294 4.595032 5.430175 3.097540 2.546815 6.081785 5.372003 0.000000 4.558383 4.206352 6.139658 3.895660 5.245984 2.936616 2.901167 3.789076 2.198172 4.443298 1.109109 5.670935 2.172508 6.636802 2.783168 2.242797 3.929241 3.194665 3.539721 4.726799 2.538341 3.097909 4.991531 3.912102 1.773740 0.000000 6.617984 4.968430 6.975042 6.715635 7.818647 4.240033 5.215110 2.787335 5.402540 2.180266 6.076902 1.109439 6.844905 2.181362 7.821448 4.466124 5.257017 6.223204 2.578176 3.101679 4.618401 6.261351 3.093843 2.541032 6.928262 5.529939 0.000000 6.160038 4.439688 6.126583 6.599771 7.320174 4.244688 5.322156 2.801796 5.970309 2.178464 6.827996 1.109080 7.857282 2.181824 8.904749 4.731297 5.158490 6.219797 3.158767 2.578979 5.394970 6.781133 2.525988 3.093630 7.500092 6.344330 1.774821 0.000000 6.815181 6.475080 8.562295 6.466255 6.873421 5.199027 4.221228 5.933982 2.799864 6.997113 2.178070 7.973995 1.109223 9.151848 2.182183 4.987872 4.843865 4.354074 5.328553 6.573582 3.166621 2.521251 7.686342 6.659736 2.528676 3.087449 7.549116 8.481187 0.000000 6.896255 6.269570 8.500294 6.404231 7.342874 4.820032 4.280216 5.198146 2.799650 6.015449 2.180303 6.820679 1.109458 7.879049 2.182547 4.483399 4.951605 4.763887 4.433671 5.988530 2.601588 3.060292 6.847976 5.544128 3.094903 2.533890 6.275539 7.462789 1.775013 0.000000 6.542766 5.292561 6.146126 6.584105 7.999859 5.333862 6.761054 4.278784 7.416966 2.838015 7.837040 2.198467 8.893520 1.106338 9.596473 5.366109 6.924467 7.481918 4.815960 4.492274 6.963782 8.407189 2.621773 3.148942 8.416880 7.051572 3.108396 2.550025 9.725223 8.562521 0.000000 6.982683 5.749307 7.001519 6.706478 8.465052 5.333184 6.678876 4.271010 6.967257 2.842470 7.191089 2.198504 8.010108 1.106255 8.597728 5.136546 6.999969 7.487604 4.455347 4.813950 6.378618 7.992794 3.179513 2.609401 7.911976 6.327953 2.546501 3.108515 8.921134 7.545629 1.785459 0.000000 7.852206 6.382318 7.675495 7.893943 9.235569 6.101541 7.348982 4.765853 7.748434 3.535934 8.273263 2.202462 9.111070 1.105197 9.899223 6.203498 7.408631 8.238048 4.937962 4.932437 7.064788 8.671834 3.820898 3.812266 9.030532 7.553786 2.529236 2.526797 9.911022 8.575759 1.786340 1.786670 0.000000 8.035619 7.929851 9.741348 7.197789 8.338930 6.643375 6.109817 7.335896 4.773210 7.996488 3.537530 8.959416 2.203180 9.835414 1.105377 6.044459 6.944907 6.216055 6.741439 8.207486 4.958128 4.882839 8.687793 7.333852 3.819627 3.802081 8.506105 9.703504 2.529044 2.530641 10.435325 9.328208 10.607775 0.000000 6.712338 6.937238 8.458494 5.843521 6.886162 5.860692 5.313568 6.871595 4.278564 7.576764 2.837898 8.771947 2.197221 9.672448 1.106129 5.214348 6.255040 5.141866 6.521152 7.719499 4.825886 4.446799 8.077816 6.965413 2.616472 3.139918 8.526917 9.462073 2.548220 3.108276 10.104426 9.232824 10.566302 1.787239 0.000000 6.798304 6.747976 8.398627 5.777584 7.360330 5.528483 5.363663 6.246475 4.280851 6.678421 2.842215 7.734993 2.198461 8.473598 1.106350 4.734505 6.342012 5.497960 5.811326 7.227879 4.475666 4.776836 7.283062 5.904238 3.172360 2.597364 7.418814 8.558599 3.108849 2.548893 8.987038 7.906107 9.320365 1.787253 1.784790 0.000000 2.295108 2.336633 1.003195 3.223542 3.446926 3.724875 4.806937 4.226897 6.185983 4.114236 6.550527 5.261703 8.076120 5.791879 8.746128 3.950842 5.039579 4.724379 5.314767 4.212703 6.549846 6.959103 3.178222 4.571092 6.422601 6.102478 6.169911 5.218712 8.636311 8.395979 5.209353 6.171530 6.738562 9.830621 8.689145 8.452250 0.000000 0.3820898 0.3162054 0.2009916 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= 198 198 198 198 198 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 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 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= 9591 NPrTT= 46740 LenC2= 8483 LenP2D= 26333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1091.24961208206 -1091.36173332920 -0.112121247146 -1091.81843687885 -0.456703549644 -1090.80752768508 1.010909193772 -1091.87666011939 -1.069132434312 -1091.98826619867 -0.111606079284 -1091.99143957853 -0.003173379860 -1091.99207011170 -0.000630533166 -1091.99225038178 -0.000180270082 -1091.99226578792 -0.000015406139 -1091.99234219665 -0.000076408729 -1091.99234258277 -0.000000386125 -1091.99234254493 0.000000037845 -1091.99234266544 -0.000000120515 -1091.99234267461 -0.000000009172 -1091.99234267504 -0.000000000424 -1091.99234267525 -0.000000000215 -1091.99234267527 -0.000000000020 -1091.99234267527 0.000000000001 -1091.99234268 19 1.089379315771e+03 -5.067305658014e+03 1.634984738167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93194834e-02 -1.62481182e+00 -9.69358540e-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 16 8 8 8 8 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 -0.097582904 -0.052626068 -0.064305107 -0.027188168 -0.040709197 -0.034579546 -0.051648827 0.027581878 0.005863040 0.041943945 -0.057940007 0.195199522 0.112256580 0.151130688 -0.087198930 0.011611962 -0.004854625 -0.009949965 0.003255474 0.006194118 -0.007691808 0.001704286 -0.001808269 0.002455246 0.001597798 0.001945183 -0.004712493 -0.002261523 -0.000513262 -0.002276454 0.001835175 -0.001782007 -0.001804282 -0.000384646 -0.000129370 -0.000051487 0.000497905 -0.000293533 0.000603964 -0.003409627 -0.005223294 -0.000197078 0.005382269 -0.001337407 0.002517570 -0.000157688 -0.002123778 -0.004234985 -0.003319610 -0.003458241 0.001253644 0.001940745 -0.004023745 0.002675283 0.001342009 0.000368281 0.001665568 0.002145946 0.001533957 0.001557409 0.000112970 -0.001707619 0.000636542 0.000685167 0.000368114 0.001405993 -0.000723511 0.000013014 -0.000727179 0.001662242 -0.001159093 -0.000219798 0.000514955 0.000503051 -0.001310895 0.000662316 -0.001366366 0.001608595 0.001537208 0.000003866 -0.000193155 -0.000425929 0.001331942 -0.000304072 -0.000521132 0.000980144 -0.001115598 -0.001236161 -0.000959004 -0.000045098 -0.004117674 0.004274163 0.002668018 0.004990666 -0.001674497 0.003921843 -0.003290243 -0.005516663 -0.001829275 0.006202817 -0.002773087 0.001300893 0.000564275 0.006354616 -0.000691511 -0.004268191 -0.001804537 0.004677405 -0.001910876 -0.008799341 -0.006571816 0.195199522 0.031587568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1092.07569400660 -1092.07570449984 -0.000010493237 -1092.07570443769 0.000000062145 -1092.07570450860 -0.000000070904 -1092.07570453523 -0.000000026629 -1092.07570453786 -0.000000002630 -1092.07570453878 -0.000000000920 -1092.07570453882 -0.000000000046 -1092.07570453883 -0.000000000008 -1092.07570454 9 1.087540782480e+03 -4.969706399202e+03 1.587777796660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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-0.40478 -0.33923 0.46716 -0.34469 -0.33264 -0.36138 -0.03374 -0.06515 0.09264 0.00452 -0.00639 0.12689 0.18826 0.16780 -0.02989 0.01415 -0.04315 -0.10608 0.07459 0.01242 -0.11535 0.04895 -0.38631 -0.11864 -0.00973 -0.02000 -0.08679 0.04365 -0.03175 0.14320 0.05144 0.11753 -0.09913 -0.08810 0.00291 -0.00327 -0.00241 -0.00917 -0.00794 -0.00164 -0.00472 -0.00588 -0.00508 -0.00627 -0.07091 -0.00446 -0.02744 -0.00664 -0.01882 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74113 1.22725 0.97847 1.00499 1.20344 0.44069 1.79497 1.79623 1.79642 0.20976 0.20897 0.20854 0.66503 0.68801 0.69694 0.44105 0.38004 0.33201 1.13272 0.85899 0.96578 0.97424 1.11286 0.97745 1.20838 0.41607 0.33944 0.47792 1.13265 0.85914 0.96942 0.96011 0.90431 1.10743 1.32900 0.32698 0.38978 0.56206 1.13291 0.85881 0.98902 1.01174 1.13711 1.20839 0.90369 0.43868 0.47144 0.32213 1.13292 0.85878 0.99170 1.01152 1.18179 0.94140 1.12413 0.45198 0.33219 0.42497 1.17453 0.81393 0.74901 0.57678 0.76266 0.79783 0.95877 0.00574 0.01395 0.13893 1.17428 0.81416 0.72291 0.65068 0.86194 0.90465 0.90017 0.07410 0.17637 0.15690 1.17429 0.81414 0.72562 0.63499 0.90900 0.85415 0.89972 0.16608 0.09195 0.15740 1.17430 0.81424 0.72264 0.62871 0.86487 0.90335 0.88543 0.08791 0.17622 0.12278 1.17430 0.81424 0.72486 0.61201 0.89914 0.87811 0.87842 0.14941 0.08197 0.13093 1.17431 0.81427 0.72510 0.61011 0.87020 0.90990 0.87324 0.08514 0.19041 0.10318 1.17430 0.81429 0.72419 0.60976 0.89794 0.86753 0.88537 0.14264 0.09874 0.13757 1.17431 0.81428 0.72421 0.60950 0.86444 0.90696 0.87819 0.09324 0.17866 0.10395 1.17426 0.81436 0.72469 0.68643 0.90175 0.90815 0.89103 0.20119 0.20986 0.18171 1.17426 0.81437 0.72471 0.68608 0.90893 0.91728 0.87445 0.21146 0.22917 0.15202 0.51322 0.24288 0.51220 0.26931 0.51057 0.26962 0.51003 0.27530 0.50975 0.26559 0.51429 0.29310 0.51292 0.28228 0.51311 0.28581 0.51281 0.29649 0.51268 0.28555 0.51518 0.29337 0.51386 0.29221 0.51388 0.28653 0.51376 0.29100 0.51410 0.29293 0.51071 0.27853 0.51065 0.27695 0.51104 0.26941 0.51126 0.27215 0.51055 0.27509 0.51066 0.27928 0.46895 0.13491 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 S O O O O 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 1.186038 -0.463840 -0.540893 -0.473921 -0.451373 0.007876 -0.436156 -0.427337 -0.380453 -0.343397 -0.355854 -0.352321 -0.347748 -0.693427 -0.692718 0.243902 0.218489 0.219815 0.214673 0.224660 0.192613 0.204801 0.201082 0.190700 0.201770 0.191443 0.193927 0.199594 0.195238 0.192972 0.210763 0.212397 0.219550 0.216583 0.214352 0.210061 0.396136 0.00000 2.88944853e-01 -2.01580931e+00 -6.17178110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7344 -5.1237 -1.5687 5.4085 -96.7162 -116.6936 -106.3329 6.8395 -0.6653 -1.4341 9.8647 -10.1127 0.2480 6.8395 -0.6653 -1.4341 -12.6835 -88.9688 -29.1880 22.5096 -19.4968 -8.5077 2.6072 -17.8408 -6.1597 -1.1470 -3850.3906 -3200.6400 -694.5278 -68.8578 -37.4765 -14.1906 -58.9567 -30.8343 -109.8468 -1218.2430 -787.3396 -634.7132 -36.7508 1.2580 -28.6147 0 -1092.0757045 7.656E-9 7.012E-6 7.334175,-7.5185687,0.1843937,5.0850277,-0.4946083,-1.0662081 C01 [X(C10H22O4S1)] 0.2889449 -2.0158093 -0.6171781 @ 0.000008224 -0.000025635 0.000027860 0.000017395 -0.000013598 -0.000000766 -0.000017456 -0.000001372 -0.000006522 -0.000012316 0.000004178 -0.000019870 0.000005509 0.000019418 -0.000015816 -0.000028599 0.000014654 -0.000000154 0.000011274 -0.000000050 -0.000003010 0.000003750 -0.000006651 0.000000795 -0.000003779 0.000004139 -0.000000216 0.000002596 -0.000000187 -0.000002324 -0.000000259 0.000002437 0.000004095 0.000001591 -0.000002158 -0.000002039 -0.000000586 0.000002558 0.000002630 0.000002208 -0.000002726 -0.000001367 -0.000001353 0.000004335 0.000006572 0.000002307 -0.000003446 0.000000331 0.000002540 -0.000001011 -0.000000596 -0.000002816 -0.000000875 0.000000165 0.000002846 0.000001456 -0.000001066 0.000002288 -0.000002433 -0.000002487 0.000001572 0.000000236 0.000002709 0.000002817 0.000000492 0.000002408 -0.000000151 -0.000001018 -0.000002602 -0.000000658 -0.000001362 -0.000001156 -0.000001808 0.000001872 0.000001899 -0.000001767 0.000001893 0.000002263 0.000003652 -0.000001312 -0.000000377 0.000003716 -0.000003238 -0.000002657 0.000000090 0.000003411 0.000005361 0.000000684 0.000003241 0.000005001 0.000001602 -0.000003016 -0.000004008 0.000000599 -0.000001753 -0.000002420 0.000003185 -0.000002512 -0.000002753 -0.000002262 0.000005231 0.000006258 -0.000003314 0.000003987 0.000004546 -0.000002711 0.000004275 0.000004061 -0.000000611 -0.000003460 -0.000004749 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000182292 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H22O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13323.inp" -scrdir="/scratch/" chk=000182292-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 000182292 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000322 0.000087 0.090485 0.028157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.790116e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1202.3120996416 202 460 202 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.853390 0.000000 1.818358 2.618950 0.000000 1.607490 2.818886 2.839607 0.000000 1.599058 2.900728 2.750615 2.779420 0.000000 2.838370 1.506882 4.010122 3.191976 3.762912 0.000000 3.433720 2.496291 4.887482 3.929533 3.719019 1.540321 0.000000 4.091516 2.381482 4.811679 4.463710 5.112962 1.542429 2.594437 0.000000 4.701129 3.892343 6.269802 4.785613 4.981234 2.589204 1.550786 3.302751 0.000000 4.535726 3.033391 4.866359 4.634174 5.863705 2.595366 3.970054 1.543253 4.587946 0.000000 4.822087 4.476393 6.517600 4.410393 5.188938 3.212493 2.603344 4.147228 1.547367 5.098588 0.000000 5.996241 4.384764 6.124960 6.167627 7.276285 3.964944 5.156587 2.569277 5.631336 1.545674 6.280902 0.000000 6.351983 5.991221 8.054056 5.827502 6.650362 4.653794 3.974102 5.351788 2.575940 6.242903 1.546453 7.246239 0.000000 6.821124 5.427992 6.697682 6.802638 8.243632 5.167857 6.498903 3.949024 6.956214 2.572762 7.399151 1.543592 8.322561 0.000000 6.938216 6.885005 8.641393 6.095530 7.279084 5.647164 5.175306 6.444762 3.955523 7.107819 2.573920 8.175078 1.543643 9.066892 0.000000 2.871341 2.122531 4.154457 2.626312 3.986104 1.108381 2.199894 2.188061 2.789392 2.731601 2.842068 4.210070 4.265236 5.196161 5.011183 0.000000 3.979119 2.792485 5.195134 4.780408 4.085210 2.164253 1.107358 2.736133 2.194467 4.243465 3.545161 5.213836 4.757129 6.659034 6.082185 3.096123 0.000000 2.952056 2.638211 4.575802 3.520748 2.866359 2.173347 1.108798 3.514966 2.171997 4.762755 2.795446 6.065159 4.208864 7.332022 5.238255 2.606246 1.776420 0.000000 4.947211 3.338183 5.851411 5.170127 5.852581 2.147694 2.709647 1.109025 2.885977 2.182214 3.804083 2.817320 4.767000 4.246030 5.955141 2.622882 2.837395 3.776194 0.000000 4.353095 2.506071 4.850044 5.066174 5.193794 2.164853 2.894991 1.108080 3.826888 2.190921 4.919617 2.803238 6.130857 4.252133 7.330848 3.079319 2.607434 3.769678 1.776390 0.000000 5.375261 4.263980 6.788936 5.433783 5.847008 2.831047 2.198403 2.997564 1.109515 4.219872 2.185545 5.023796 2.832709 6.369142 4.263376 3.066035 2.574795 3.099024 2.249297 3.551738 0.000000 5.374127 4.658322 6.973898 5.594094 5.351540 3.514949 2.164991 4.201208 1.108296 5.584539 2.169884 6.544753 2.757687 7.931068 4.207249 3.831901 2.439197 2.517908 3.742073 4.531672 1.769685 0.000000 4.034182 2.696115 4.012058 4.244806 5.448914 2.831367 4.318214 2.180240 5.203831 1.107776 5.663142 2.179407 6.942055 2.808410 7.732361 2.969635 4.583513 4.922153 3.096721 2.557401 5.022985 6.187518 0.000000 4.705465 3.507350 5.213146 4.417135 6.108956 2.838533 4.204952 2.180557 4.561251 1.109764 4.743604 2.180031 5.784299 2.793112 6.462293 2.531581 4.716730 4.942789 2.524317 3.103517 4.199648 5.634911 1.776489 0.000000 4.432160 4.495490 6.221035 4.004305 4.561724 3.511553 2.794339 4.733118 2.180215 5.691864 1.109420 7.003169 2.180521 8.097718 2.805322 3.127323 3.769981 2.528294 4.595031 5.430174 3.097540 2.546814 6.081784 5.372003 0.000000 4.558384 4.206352 6.139658 3.895661 5.245984 2.936617 2.901167 3.789077 2.198173 4.443298 1.109109 5.670935 2.172509 6.636802 2.783167 2.242798 3.929242 3.194665 3.539721 4.726799 2.538341 3.097909 4.991531 3.912102 1.773740 0.000000 6.617984 4.968430 6.975042 6.715634 7.818647 4.240032 5.215111 2.787334 5.402540 2.180265 6.076902 1.109438 6.844906 2.181362 7.821447 4.466123 5.257017 6.223203 2.578175 3.101679 4.618401 6.261350 3.093843 2.541033 6.928261 5.529939 0.000000 6.160038 4.439689 6.126583 6.599771 7.320174 4.244688 5.322156 2.801796 5.970308 2.178464 6.827996 1.109080 7.857282 2.181824 8.904749 4.731297 5.158490 6.219796 3.158768 2.578980 5.394970 6.781133 2.525988 3.093630 7.500091 6.344330 1.774821 0.000000 6.815182 6.475080 8.562295 6.466255 6.873421 5.199027 4.221228 5.933983 2.799864 6.997113 2.178070 7.973995 1.109223 9.151848 2.182182 4.987873 4.843865 4.354074 5.328553 6.573583 3.166622 2.521252 7.686341 6.659736 2.528676 3.087448 7.549116 8.481187 0.000000 6.896255 6.269570 8.500294 6.404232 7.342874 4.820032 4.280216 5.198146 2.799651 6.015448 2.180303 6.820679 1.109459 7.879049 2.182547 4.483400 4.951605 4.763887 4.433671 5.988530 2.601588 3.060293 6.847976 5.544128 3.094903 2.533890 6.275539 7.462789 1.775013 0.000000 6.542765 5.292561 6.146126 6.584105 7.999859 5.333863 6.761055 4.278784 7.416966 2.838015 7.837040 2.198468 8.893521 1.106338 9.596473 5.366108 6.924467 7.481917 4.815960 4.492274 6.963783 8.407189 2.621774 3.148942 8.416880 7.051573 3.108396 2.550025 9.725223 8.562522 0.000000 6.982682 5.749307 7.001519 6.706478 8.465052 5.333184 6.678877 4.271010 6.967257 2.842470 7.191088 2.198503 8.010108 1.106255 8.597727 5.136545 6.999969 7.487603 4.455347 4.813949 6.378617 7.992794 3.179513 2.609400 7.911975 6.327952 2.546501 3.108515 8.921134 7.545629 1.785459 0.000000 7.852206 6.382318 7.675496 7.893943 9.235569 6.101541 7.348983 4.765853 7.748434 3.535934 8.273263 2.202462 9.111071 1.105197 9.899223 6.203498 7.408632 8.238048 4.937962 4.932437 7.064788 8.671834 3.820899 3.812266 9.030532 7.553786 2.529236 2.526797 9.911022 8.575759 1.786341 1.786670 0.000000 8.035619 7.929850 9.741347 7.197789 8.338929 6.643374 6.109816 7.335896 4.773210 7.996488 3.537529 8.959415 2.203179 9.835413 1.105377 6.044459 6.944907 6.216054 6.741438 8.207485 4.958128 4.882839 8.687792 7.333852 3.819627 3.802080 8.506104 9.703503 2.529043 2.530641 10.435324 9.328208 10.607775 0.000000 6.712338 6.937237 8.458493 5.843521 6.886161 5.860692 5.313567 6.871595 4.278564 7.576764 2.837898 8.771946 2.197221 9.672448 1.106129 5.214349 6.255040 5.141865 6.521152 7.719498 4.825886 4.446799 8.077815 6.965412 2.616472 3.139917 8.526917 9.462073 2.548220 3.108277 10.104426 9.232823 10.566301 1.787239 0.000000 6.798303 6.747976 8.398626 5.777583 7.360329 5.528483 5.363662 6.246476 4.280851 6.678420 2.842214 7.734993 2.198461 8.473597 1.106351 4.734505 6.342013 5.497960 5.811326 7.227879 4.475666 4.776836 7.283062 5.904238 3.172360 2.597363 7.418814 8.558599 3.108848 2.548894 8.987038 7.906106 9.320364 1.787253 1.784790 0.000000 2.295108 2.336633 1.003196 3.223542 3.446926 3.724875 4.806937 4.226896 6.185982 4.114236 6.550526 5.261703 8.076120 5.791879 8.746128 3.950841 5.039578 4.724378 5.314767 4.212703 6.549846 6.959102 3.178222 4.571092 6.422601 6.102478 6.169910 5.218712 8.636311 8.395979 5.209352 6.171529 6.738562 9.830620 8.689144 8.452249 0.000000 C10H22O4S 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:12.1,13.1/rA:37SOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820898 0.3162054 0.2009916 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= 9591 NPrTT= 46740 LenC2= 8483 LenP2D= 26333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.84D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1091.28921075924 -1091.48529632281 -0.196085563572 -1091.17462492780 0.310671395012 -1090.25624570201 0.918379225784 -1090.25613799012 0.000107711892 -1090.78128062939 -0.525142639269 -1090.96457289606 -0.183292266667 -1086.16599828587 4.798574610190 -1091.74631581871 -5.580317532844 -1091.84165197959 -0.095336160879 -1091.69667575799 0.144976221597 -1092.06590508788 -0.369229329884 -1092.07142099045 -0.005515902573 -1092.07440076240 -0.002979771954 -1092.07555274559 -0.001151983185 -1092.07559488627 -0.000042140683 -1092.07559695588 -0.000002069614 -1092.07559719027 -0.000000234389 -1092.07559721802 -0.000000027744 -1092.07559721868 -0.000000000666 -1092.07559721873 -0.000000000052 -1092.07559721878 -0.000000000044 -1092.07559722 22 1.087541304439e+03 -4.969707219788e+03 1.587778218488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390170. 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= 20503 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= 8.90D-15 1.00D-09 XBig12= 2.82D+02 5.45D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 2.31D+02 4.27D+00. 111 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 8.77D-01 1.57D-01. 111 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 6.03D-04 3.15D-03. 52 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 5.48D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 2.65D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 5.48D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.900 0.742 166.220 0.659 -2.129 129.191 271.530 9.878 306.172 -9.754 6.089 271.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2201.500S 2017-10-17T10:28:18.000+02:00 -88.35190 -18.82951 -18.82736 -18.81365 -18.81326 -9.97658 -9.91638 -9.90911 -9.90463 -9.90383 -9.90167 -9.89535 -9.89469 -9.88916 -9.88276 -7.94062 -5.96007 -5.95967 -5.95815 -1.04236 -0.94990 -0.94353 -0.92944 -0.75275 -0.73051 -0.70628 -0.67673 -0.65024 -0.62838 -0.59392 -0.56048 -0.53384 -0.52960 -0.52273 -0.51123 -0.48329 -0.44497 -0.43363 -0.42817 -0.41598 -0.40736 -0.39666 -0.38783 -0.37613 -0.37455 -0.37151 -0.35689 -0.34798 -0.34390 -0.33417 -0.32138 -0.31735 -0.30729 -0.30694 -0.30441 -0.30144 -0.29805 -0.29448 -0.29029 -0.28474 -0.28282 -0.28228 -0.27876 -0.27084 -0.25988 -0.15904 -0.10691 -0.04190 0.01476 0.02853 0.05610 0.07031 0.08090 0.08417 0.09222 0.09390 0.10287 0.11577 0.12321 0.13049 0.13717 0.13970 0.14046 0.15024 0.15308 0.15648 0.16353 0.17026 0.17178 0.18148 0.18506 0.19219 0.19311 0.20002 0.20466 0.21615 0.21766 0.22689 0.23626 0.23727 0.24888 0.26578 0.26947 0.27173 0.27902 0.28936 0.29697 0.30021 0.30820 0.31393 0.33258 0.33584 0.34117 0.34736 0.36586 0.38196 0.38694 0.39849 0.40894 0.42316 0.42610 0.43907 0.44632 0.45462 0.47614 0.48313 0.48583 0.49506 0.50515 0.51396 0.53515 0.55923 0.58105 0.59067 0.60625 0.61284 0.65434 0.67930 0.68557 0.69899 0.72697 0.73238 0.73681 0.78352 0.79424 0.82710 0.84224 0.85897 0.86595 0.88558 0.92231 0.93203 0.95559 0.96564 0.98114 0.98443 0.99608 1.00512 1.01765 1.02741 1.07307 1.07382 1.07898 1.08458 1.09850 1.11375 1.12794 1.14164 1.15933 1.17954 1.19229 1.19713 1.21107 1.25097 1.26104 1.31414 1.32845 1.34360 1.38248 1.43690 1.45434 1.52574 1.72162 4.98925 5.00308 5.04480 7.10687 22.44657 22.50682 22.54988 22.59476 22.61492 22.63844 22.65221 22.66222 22.66717 22.68190 41.34461 41.37490 41.39237 41.49891 191.30351 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 S O O O O 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 1.186154 -0.463846 -0.540886 -0.473962 -0.451426 0.007801 -0.435895 -0.427414 -0.380659 -0.343396 -0.355501 -0.352130 -0.347749 -0.693478 -0.692682 0.243868 0.218464 0.219738 0.214703 0.224667 0.192645 0.204804 0.201084 0.190690 0.201684 0.191372 0.193872 0.199542 0.195209 0.192954 0.210766 0.212405 0.219548 0.216567 0.214323 0.210033 0.396132 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 S O O O O C C C C C C C C C C 1.186154 -0.463846 -0.144754 -0.473962 -0.451426 0.251669 0.002307 0.011955 0.016789 0.048378 0.037554 0.041284 0.040413 -0.050759 -0.051758 0.00000 7.39501850e-02 2.07440504e+00 -4.68123712e-01 1.60899816e+02 7.41583005e-01 1.66220112e+02 6.59071803e-01 -2.12932709e+00 1.29191472e+02 -22.8114 -7.6324 -3.4530 0.0017 0.0019 0.0026 5.2342 21.9124 33.7098 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 -16.2775 21.8467 33.2335 35.7550 46.4310 47.6981 76.3244 103.1588 108.4103 117.4265 131.0759 146.1230 172.9868 199.3714 208.2311 213.4297 225.6556 233.0139 273.3205 320.2867 324.5651 331.2504 360.5725 368.0063 391.3177 434.6595 471.2825 520.6818 567.0250 580.4891 718.2137 723.1987 750.2594 764.0231 822.9728 829.9089 866.0523 881.7765 897.3991 911.3977 929.0831 942.1786 987.8912 1006.5673 1033.0517 1044.7227 1065.0923 1074.0954 1079.8698 1091.0931 1103.2849 1121.0279 1132.7012 1150.9488 1195.7426 1213.2856 1222.8080 1256.6710 1269.8726 1273.5846 1278.8578 1286.9958 1290.3065 1303.8843 1318.1409 1333.9251 1342.0168 1351.8373 1356.8168 1359.4581 1391.2602 1391.3656 1445.1322 1464.0459 1466.2872 1466.6402 1468.5112 1475.5560 1475.8573 1476.8123 1478.6123 1486.5915 1487.9522 2959.7705 2963.0214 2965.3410 2970.2392 2973.1574 2974.5794 2974.7686 2977.5497 2978.2207 2997.2126 3000.6385 3004.4463 3016.7921 3024.3583 3038.3539 3043.3132 3048.2796 3070.7718 3071.0921 3074.3033 3075.2756 3460.2281 3.5175 8.6320 4.0439 5.0833 1.5774 1.6280 3.2399 3.7526 2.4703 3.1922 2.1063 2.1383 5.0567 2.3996 2.0345 1.6204 1.3875 1.6169 2.6988 3.1492 5.9639 7.5428 5.1638 5.0646 2.5514 4.3475 2.7015 4.3621 5.0167 10.3425 1.2767 1.0975 1.4840 1.2507 1.4757 1.9036 7.9384 2.0389 1.6945 1.5905 1.7038 1.6484 9.1600 2.0337 2.6580 2.3209 2.1409 1.8984 2.3850 1.8436 1.3172 1.7465 2.6587 2.0997 1.5155 1.4335 1.3385 1.3257 1.2392 1.2269 1.2082 1.0727 1.0828 1.1589 1.2778 1.4150 1.3438 1.5278 1.6038 1.5161 1.2148 1.2157 1.0786 1.0697 1.0948 1.0711 1.0735 1.0557 1.0534 1.0420 1.0650 1.0822 1.0866 1.0588 1.0592 1.0602 1.0606 1.0610 1.0364 1.0366 1.0613 1.0607 1.0955 1.0880 1.0959 1.1002 1.1006 1.1016 1.1029 1.1024 1.1007 1.1007 1.0994 1.0993 1.0654 0.0005 0.0024 0.0026 0.0038 0.0020 0.0022 0.0111 0.0235 0.0171 0.0259 0.0213 0.0269 0.0892 0.0562 0.0520 0.0435 0.0416 0.0517 0.1188 0.1903 0.3702 0.4876 0.3956 0.4041 0.2302 0.4839 0.3535 0.6968 0.9503 2.0534 0.3880 0.3382 0.4922 0.4301 0.5889 0.7725 3.5081 0.9340 0.8040 0.7784 0.8665 0.8622 5.2670 1.2140 1.6713 1.4925 1.4309 1.2904 1.6387 1.2931 0.9447 1.2932 2.0098 1.6388 1.2767 1.2433 1.1792 1.2335 1.1774 1.1725 1.1642 1.0469 1.0622 1.1608 1.3081 1.4834 1.4260 1.6450 1.7396 1.6509 1.3854 1.3867 1.3271 1.3509 1.3869 1.3575 1.3640 1.3543 1.3518 1.3390 1.3719 1.4091 1.4174 5.4650 5.4789 5.4928 5.5131 5.5259 5.4031 5.4046 5.5438 5.5433 5.7980 5.7716 5.8282 5.8997 5.9311 5.9918 6.0183 6.0352 6.1151 6.1164 6.1220 6.1254 7.5160 0.6332 1.5445 0.4398 1.2502 0.2028 0.0731 0.3129 11.9741 4.3525 8.1955 10.5792 31.7510 5.9021 7.4648 1.9753 3.0590 0.6672 2.8087 20.8947 4.8421 19.6533 14.4565 4.1237 20.5088 2.5764 32.1715 2.4828 8.5835 30.2596 158.8685 4.8170 11.2567 18.3084 6.3569 12.2912 16.6512 95.1647 18.7784 6.8500 5.4690 31.2714 7.2203 85.2133 6.6034 6.3839 0.6477 6.9066 16.3808 0.8258 22.5899 85.2404 2.5651 9.1499 8.3294 0.4974 5.3672 7.3145 2.7833 3.5066 1.2821 3.1050 0.9317 1.6136 5.2457 1.7331 3.3903 2.8419 5.1493 4.6049 9.8553 7.1946 16.4047 7.1908 1.4448 10.8621 0.4484 3.9345 2.5226 10.9356 13.4620 3.7783 12.4260 25.6728 2.2571 6.7934 8.1984 15.9187 84.3035 32.2414 39.8238 31.0039 38.9158 4.9467 2.1619 5.7947 1.7682 2.2698 53.4858 54.3034 47.0533 72.6973 95.1526 51.2726 50.6442 53.4575 16 8 8 8 8 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 -0.06 0.05 0.02 -0.01 0.01 -0.02 -0.07 0.00 0.05 -0.06 0.11 0.01 -0.09 0.05 0.05 0.03 0.05 -0.05 0.03 0.09 -0.06 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