Gaussian 09 GINC-KIMIK2032 CBGUSER 000232080 EM64L-G09RevD.01 20-Dec-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 294.26309999999984 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,11,13,14,15,16,10,9,7,8,6,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s1;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17766.inp" -scrdir="/scratch/" chk=000232080.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 000232080 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 8 5 23 6 9 7 10 13 14 15 16 11 24 12 25 12 26 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 22 35 36 37 1.4468 1.4489 1.734 1.7251 1.4369 1.0355 1.4152 1.4064 1.4791 1.4015 1.404 1.4032 1.3985 1.3995 1.3956 1.0894 1.3969 1.0908 1.3981 1.0894 1.0881 1.3966 1.0969 1.3976 1.0884 1.3983 1.0952 1.3974 1.0973 1.3992 1.0896 1.3985 1.0885 1.3991 1.0892 1.3997 1.0892 1.0882 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 13 1 1 15 5 5 11 6 6 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 8 4 8 8 5 23 23 6 9 9 7 10 10 13 14 14 15 16 16 11 24 24 12 25 25 12 26 26 11 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 22 35 35 18 36 36 20 37 37 119.6698 103.5847 110.5968 108.2866 109.2597 104.1789 119.6378 115.9716 112.6488 121.4174 118.4667 120.0702 121.3937 119.097 119.5021 119.9111 120.1006 119.9851 119.983 119.7486 120.2602 119.824 120.1308 120.033 120.6681 119.3051 120.0231 120.3973 119.6554 119.9461 119.9389 119.9474 120.1137 119.8026 120.029 120.1683 119.855 119.9459 120.199 119.8677 120.312 119.8191 119.8928 120.0713 120.0354 120.2386 119.6874 120.0739 120.1713 119.8483 119.9804 119.8739 119.9781 120.1475 119.8554 120.0005 120.1436 119.9473 120.0024 120.0503 120.248 119.881 119.8707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 23 23 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 6 6 14 14 6 6 13 13 1 1 16 16 1 1 15 15 5 5 24 24 6 6 25 25 9 9 26 26 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 23 5 23 5 23 15 16 15 16 15 16 6 9 6 9 7 10 7 10 11 24 11 24 13 14 13 14 12 25 12 25 17 28 17 28 18 29 18 29 19 30 19 30 20 31 20 31 12 26 12 26 11 27 11 27 10 27 10 27 21 32 21 32 21 33 21 33 22 34 22 34 22 35 22 35 18 36 18 36 17 36 17 36 20 37 20 37 19 37 19 37 -170.7137 -30.3632 -42.6756 97.6749 73.5432 -146.1063 -35.6753 143.2855 -169.4213 9.5394 75.0418 -105.9974 108.934 -73.5249 -32.6341 144.907 -3.9515 177.0262 178.5463 -0.476 -177.6978 1.033 -0.1225 178.6082 -66.0609 114.5872 112.9576 -66.3943 0.7216 -179.985 -178.3195 0.9739 -179.3311 0.7415 0.0216 -179.9059 179.4395 -0.6555 0.088 179.9931 179.4803 -0.1149 0.5249 -179.0703 -179.448 0.2797 -0.4902 179.2375 0.487 -179.9169 -178.245 1.3511 -0.3664 179.5584 -179.6547 0.2701 -0.2462 179.8291 -179.8411 0.2342 -0.0955 -179.9539 179.8318 -0.0265 -0.1243 179.8883 179.9709 -0.0166 -0.2521 -179.9927 179.3451 -0.3955 0.1825 179.9438 -179.5452 0.2161 0.0597 -179.8964 179.9175 -0.0386 0.0508 -179.9932 -179.9618 -0.0057 -0.0538 -179.8915 179.6864 -0.1513 0.0886 179.9263 -179.6724 0.1653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13861 NPrTT= 70631 LenC2= 12200 LenP2D= 38647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.01093 0.01160 0.01446 0.01660 0.01763 0.01801 0.01871 0.01981 0.02073 0.02082 0.02087 0.02093 0.02097 0.02099 0.02101 0.02104 0.02105 0.02106 0.02108 0.02109 0.02110 0.02111 0.02112 0.02114 0.02117 0.02121 0.02130 0.02138 0.02201 0.03207 0.03535 0.06539 0.10298 0.11145 0.12516 0.13107 0.15582 0.15942 0.15987 0.15993 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16004 0.16008 0.16015 0.16053 0.16703 0.19240 0.21987 0.21996 0.22000 0.22010 0.22048 0.22667 0.23061 0.23834 0.24274 0.24877 0.24966 0.25192 0.25240 0.26083 0.33973 0.33988 0.34212 0.34465 0.34708 0.34721 0.34861 0.34892 0.34900 0.34905 0.34910 0.34994 0.34994 0.35026 0.35082 0.36581 0.39496 0.41425 0.41503 0.41610 0.41669 0.41882 0.41970 0.43779 0.45283 0.45349 0.45543 0.45583 0.45712 0.45757 0.45840 0.45880 0.46056 0.46217 0.47915 0.52921 0.54360 0.96883 RFO step: Lambda=-9.23601412D-07. 1 2 3 0.00269771 0.00000276 0.00000000 0.00000592 0.00000579 0.00000579 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.07942 3.09769 3.80581 3.55477 2.69058 1.97028 2.71864 2.69197 2.82576 2.68084 2.68988 2.68682 2.65466 2.65360 2.65668 2.06924 2.66716 2.07048 2.67707 2.06952 2.06996 2.66882 2.07374 2.66861 2.07185 2.67168 2.06801 2.67299 2.06900 2.67246 2.06993 2.67293 2.07076 2.67560 2.06898 2.67354 2.06907 2.07056 2.06994 2.11351 1.80688 1.90718 1.96523 1.86504 1.77749 2.01616 1.71372 1.95691 2.14780 2.03910 2.09253 2.13520 2.06015 2.08766 2.11110 2.09799 2.07355 2.05993 2.05666 2.16607 2.10906 2.06229 2.11111 2.12202 2.06928 2.09101 2.08712 2.09517 2.10062 2.09410 2.09133 2.09774 2.10060 2.09154 2.08998 2.10589 2.08294 2.09413 2.05016 2.10675 2.12616 2.05068 2.09792 2.13443 2.10174 2.08340 2.09803 2.09710 2.09010 2.09597 2.09772 2.08731 2.09815 2.09728 2.08701 2.09889 2.08741 2.09835 2.09742 2.10442 2.08912 2.08962 -2.78105 -0.69784 -0.46860 1.61462 1.52274 -2.67723 -0.56632 2.54199 -2.88169 0.22662 1.33707 -1.83780 1.78549 -1.44937 -0.15832 2.89000 -0.12339 2.99773 3.11421 -0.04786 -3.04254 0.05840 0.00890 3.10984 -0.96784 2.20965 2.19455 -0.91116 0.05447 -3.13210 -3.10702 -0.01041 -3.11893 -0.02706 -0.01274 3.07914 3.11926 -0.04513 0.01279 3.13158 3.11485 -0.01107 0.00880 -3.11712 -3.11365 0.00989 -0.00754 3.11600 0.02518 3.14152 -3.07462 0.04172 -0.02144 3.11447 -3.11750 0.01840 -0.01927 3.12804 -3.13553 0.01178 0.00313 3.13702 -3.08879 0.04510 -0.00319 3.13209 -3.12184 0.01344 -0.00256 -3.13995 3.12317 -0.01422 0.00004 3.13724 -3.12310 0.01410 0.00664 -3.13860 -3.12718 0.01076 -0.00662 3.13863 3.14131 0.00337 -0.00445 -3.13811 3.13291 -0.00075 0.00575 3.13941 -3.13142 0.00224 -0.00016 -0.00027 -0.00004 0.00048 0.00001 0.00001 0.00001 0.00008 0.00000 -0.00004 -0.00002 0.00002 -0.00009 -0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00007 0.00000 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00009 0.00013 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00010 -0.00012 -0.00004 -0.00026 -0.00030 -0.00008 -0.00031 -0.00010 -0.00032 -0.00016 -0.00030 -0.00014 0.00022 0.00006 0.00022 0.00006 3.07933 3.09741 3.80754 3.55777 2.69004 1.97030 2.71894 2.69232 2.82577 2.68063 2.68981 2.68685 2.65432 2.65331 2.65651 2.06927 2.66718 2.07047 2.67709 2.06951 2.06995 2.66883 2.07375 2.66861 2.07181 2.67190 2.06798 2.67320 2.06895 2.67245 2.06992 2.67290 2.07075 2.67558 2.06897 2.67356 2.06906 2.07055 2.06995 2.11375 1.80646 1.90724 1.96559 1.86475 1.77752 2.01610 1.71289 1.95655 2.14826 2.03901 2.09213 2.13492 2.06032 2.08775 2.11123 2.09789 2.07352 2.05963 2.05611 2.16693 2.10925 2.06205 2.11116 2.12208 2.06939 2.09084 2.08713 2.09514 2.10064 2.09405 2.09127 2.09786 2.10061 2.09164 2.08988 2.10591 2.08295 2.09410 2.04970 2.10709 2.12628 2.05020 2.09841 2.13442 2.10175 2.08345 2.09795 2.09709 2.09013 2.09594 2.09766 2.08742 2.09809 2.09723 2.08709 2.09886 2.08739 2.09831 2.09748 2.10462 2.08899 2.08955 -2.78319 -0.70095 -0.47049 1.61175 1.52067 -2.68027 -0.56437 2.54414 -2.87988 0.22863 1.33859 -1.83609 1.78556 -1.44972 -0.15692 2.89099 -0.12356 2.99714 3.11444 -0.04804 -3.04219 0.05897 0.00890 3.11006 -0.96690 2.21085 2.19590 -0.90953 0.05476 -3.13195 -3.10714 -0.01066 -3.11950 -0.02728 -0.01357 3.07865 3.11963 -0.04492 0.01342 3.13206 3.11464 -0.01086 0.00842 -3.11708 -3.11355 0.00951 -0.00726 3.11580 0.02527 3.14154 -3.07474 0.04152 -0.02162 3.11453 -3.11756 0.01859 -0.01927 3.12778 -3.13546 0.01160 0.00360 3.13762 -3.08866 0.04536 -0.00326 3.13203 -3.12175 0.01354 -0.00217 -3.13958 3.12314 -0.01427 -0.00015 3.13705 -3.12280 0.01440 0.00675 -3.13872 -3.12721 0.01051 -0.00692 3.13855 3.14100 0.00328 -0.00477 -3.13828 3.13261 -0.00089 0.00597 3.13947 -3.13120 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000048 0.009963 0.002698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.197053e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 8 5 23 6 9 7 10 13 14 15 16 11 24 12 25 12 26 27 17 28 18 29 19 30 20 31 21 32 21 33 22 34 22 35 36 37 1.6296 1.6392 2.0139 1.8811 1.4238 1.0426 1.4386 1.4245 1.4953 1.4186 1.4234 1.4218 1.4048 1.4042 1.4059 1.095 1.4114 1.0957 1.4166 1.0951 1.0954 1.4123 1.0974 1.4122 1.0964 1.4138 1.0943 1.4145 1.0949 1.4142 1.0954 1.4145 1.0958 1.4159 1.0949 1.4148 1.0949 1.0957 1.0954 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 6 5 5 7 6 6 13 1 1 15 5 5 11 6 6 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 1 1 1 1 1 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 8 4 8 8 5 23 23 6 9 9 7 10 10 13 14 14 15 16 16 11 24 24 12 25 25 12 26 26 11 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 21 33 33 22 34 34 22 35 35 18 36 36 20 37 37 121.0953 103.5265 109.2734 112.5994 106.8591 101.8427 115.5173 98.1889 112.1226 123.0601 116.8318 119.8931 122.3377 118.038 119.614 120.9571 120.2061 118.8057 118.0251 117.838 124.1069 120.84 118.1607 120.9575 121.583 118.5611 119.8059 119.583 120.0446 120.3565 119.983 119.8244 120.1918 120.3555 119.8362 119.7472 120.6584 119.3438 119.9848 117.4656 120.708 121.8201 117.4953 120.2022 122.294 120.4207 119.3699 120.208 120.1549 119.7538 120.0903 120.1903 119.5939 120.2153 120.1655 119.5767 120.2573 119.5996 120.2268 120.1733 120.5742 119.6978 119.7265 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 8 8 2 2 3 3 4 4 1 1 23 23 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 6 6 14 14 6 6 13 13 1 1 16 16 1 1 15 15 5 5 24 24 6 6 25 25 9 9 26 26 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 5 23 5 23 5 23 15 16 15 16 15 16 6 9 6 9 7 10 7 10 11 24 11 24 13 14 13 14 12 25 12 25 17 28 17 28 18 29 18 29 19 30 19 30 20 31 20 31 12 26 12 26 11 27 11 27 10 27 10 27 21 32 21 32 21 33 21 33 22 34 22 34 22 35 22 35 18 36 18 36 17 36 17 36 20 37 20 37 19 37 19 -159.3426 -39.9833 -26.8486 92.5108 87.2466 -153.3941 -32.4475 145.6456 -165.1089 12.9842 76.6085 -105.2984 102.3009 -83.043 -9.0713 165.5848 -7.0695 171.7572 178.4313 -2.742 -174.3245 3.3463 0.51 178.1808 -55.4529 126.6034 125.7382 -52.2055 3.121 -179.4563 -178.0193 -0.5965 -178.7016 -1.5504 -0.7297 176.4215 178.7202 -2.5859 0.7326 179.4265 178.4676 -0.6343 0.5042 -178.5977 -178.3992 0.5667 -0.4323 178.5336 1.4426 179.9958 -176.1628 2.3904 -1.2282 178.4457 -178.6194 1.0544 -1.104 179.2234 -179.6526 0.6748 0.1794 179.7378 -176.9744 2.584 -0.1827 179.4555 -178.8683 0.7699 -0.1466 -179.9059 178.9446 -0.8147 0.0024 179.7509 -178.9403 0.8081 0.3807 -179.8286 -179.174 0.6167 -0.3791 179.8301 179.984 0.1932 -0.2551 -179.8007 179.5027 -0.0429 0.3297 179.8751 -179.417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.26309999999984 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4.847511 6.611510 6.150977 1.412277 2.822394 7.372532 7.224368 0.000000 6.184328 6.341757 6.205744 5.084830 4.914946 3.828985 2.462400 7.864695 6.205752 4.452551 6.600650 5.842378 2.827990 1.412169 8.558482 8.582024 2.444734 0.000000 4.140443 4.562161 5.223228 4.845306 5.591666 7.006095 7.790151 2.409200 5.207228 7.876622 6.345767 7.605347 7.683981 8.957574 1.413792 2.845750 8.747212 9.883579 0.000000 4.139086 5.206691 4.447443 5.086271 5.319333 6.586802 7.554417 2.409693 4.674831 7.183440 5.489161 6.718645 7.420224 8.877477 2.846462 1.414484 8.624742 9.904964 2.458469 0.000000 5.860318 5.817915 5.754424 5.206015 5.268818 4.342805 2.847715 7.676988 6.646876 5.178019 7.203295 6.568013 2.452976 2.449837 8.413033 8.417801 1.414203 1.414456 9.790945 9.795989 0.000000 4.654553 5.405923 5.358129 5.462141 5.920800 7.298076 8.231049 2.773795 5.295231 7.987347 6.224342 7.533597 8.140794 9.479425 2.452901 2.452253 9.296993 10.487779 1.415865 1.414778 10.408531 0.000000 2.396089 2.745810 3.359990 1.042628 2.057268 2.617850 2.573345 3.787740 3.312972 4.005961 4.495843 4.768607 2.654286 3.521530 4.284814 4.787696 3.622144 4.299032 5.608723 5.999309 4.342796 6.339778 0.000000 3.488748 4.824230 4.106914 2.602726 2.168094 3.458476 4.735301 3.062769 1.094996 3.909933 2.181559 3.439314 5.268761 5.796175 3.640094 3.197573 6.626180 7.053108 4.221994 3.852424 7.413722 4.310607 3.615809 0.000000 5.950962 7.054603 5.607296 4.670936 3.440915 2.167771 2.702593 6.982509 3.911713 1.095650 3.440744 2.174815 3.842743 2.898495 7.946620 7.105982 4.819717 4.109842 8.938894 8.209263 4.936452 9.052734 4.726344 5.005577 0.000000 5.604852 7.084139 5.656465 4.596254 3.452517 3.957664 5.452316 5.329735 2.171971 3.443264 1.095142 2.185025 6.302861 6.288434 6.061919 4.976523 7.690016 7.679157 6.420611 5.419715 8.297968 6.124410 5.446249 2.517758 4.347883 0.000000 6.568629 7.967720 6.284237 5.347590 3.931039 3.456172 4.692837 6.949366 3.433634 2.174786 2.183454 1.095374 5.758175 5.164647 7.864415 6.724077 6.976373 6.497156 8.513880 7.485268 7.300866 8.338427 5.846375 4.350066 2.500846 2.520991 0.000000 2.908657 3.546523 2.357564 3.002353 3.054956 2.758602 2.187383 4.652023 4.271454 3.883560 5.047779 4.890572 1.097375 3.445560 5.699829 5.146467 2.176395 3.924407 6.992238 6.554154 3.443781 7.352629 2.678443 4.876664 4.255292 6.052757 5.816102 0.000000 6.091195 6.642478 6.246095 4.495541 3.892569 2.732674 2.179766 7.428155 4.889096 2.932621 5.013043 4.168588 3.442206 1.096375 8.090985 8.021349 3.918689 2.178030 9.265040 9.206292 3.442728 9.766006 4.043282 5.816753 2.644287 6.019673 4.741792 4.352068 0.000000 2.937038 2.788143 4.449057 3.505301 4.673233 5.980493 6.429306 2.177409 4.841712 7.121047 6.207063 7.227025 6.230287 7.478649 1.094345 3.463029 7.111770 8.226511 2.197250 3.940394 8.063263 3.455875 3.968356 4.118559 8.100835 6.627134 8.265328 5.697557 7.884064 0.000000 2.922803 4.339705 2.541900 4.054487 4.062427 5.057967 5.900019 2.171961 3.752366 5.669607 4.532334 5.448701 5.625184 7.297303 3.459964 1.094869 6.831012 8.261178 3.939982 2.203249 8.063167 3.458692 4.864840 3.412434 6.586043 4.787673 6.255579 4.675180 7.751499 4.345794 0.000000 4.813650 4.644795 4.432865 4.958061 5.270465 4.708735 3.447831 6.686304 6.617179 5.752915 7.369686 6.997475 2.170654 3.917697 7.529080 7.361428 1.095362 3.440000 8.906645 8.767383 2.181418 9.451319 4.206773 7.220878 5.762434 8.421822 7.835084 2.494352 5.014012 7.266428 6.949588 0.000000 7.218585 7.315328 7.295382 6.008298 5.814255 4.702949 3.451902 8.867672 7.047769 5.158298 7.354622 6.514272 3.923777 2.175066 9.498148 9.609840 3.439610 1.095797 10.812132 10.910694 2.180743 11.453318 5.214169 7.906625 4.689642 8.406560 7.069751 5.020149 2.503954 9.116646 9.311505 4.348947 0.000000 5.001369 5.178133 6.208375 5.563073 6.396053 7.820319 8.566827 3.406724 6.025310 8.713127 7.165532 8.441587 8.493448 9.656977 2.174024 3.940588 9.500733 10.552696 1.094857 3.449760 10.483139 2.182576 6.254798 5.010849 9.778798 7.205893 9.347293 7.866357 9.926864 2.531617 5.034785 9.663418 11.436467 0.000000 4.998683 6.160606 5.024786 5.931558 5.970513 7.145789 8.184031 3.406940 5.195295 7.578406 5.779099 6.983751 8.066769 9.524773 3.941343 2.174500 9.299529 10.587660 3.450258 1.094906 10.490780 2.182086 6.866351 4.452987 8.571302 5.563050 7.631193 7.166521 9.829460 5.035236 2.540041 9.434217 11.600620 4.353847 0.000000 6.721216 6.496412 6.604622 6.190607 6.341255 5.438491 3.943401 8.570582 7.729608 6.246346 8.298740 7.643996 3.445663 3.443075 9.265011 9.347914 2.181893 2.181547 10.661927 10.734283 1.095693 11.324368 5.279144 8.472862 5.938959 9.393311 8.347224 4.347590 4.348188 8.854692 8.997160 2.516943 2.514564 11.323102 11.442742 0.000000 5.749855 6.461622 6.412477 6.499914 6.903830 8.283203 9.272145 3.869158 6.161995 8.893075 6.976466 8.329484 9.220538 10.506135 3.442433 3.442221 10.388664 11.543570 2.177428 2.176760 11.493061 1.095364 7.392112 5.144478 9.965972 6.735188 9.065288 8.432390 10.747359 4.361545 4.366202 10.544432 12.497203 2.509530 2.509638 12.414459 0.000000 0.4686571 0.1704190 0.1376640 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= 248 248 248 249 249 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 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= 13861 NPrTT= 70631 LenC2= 12047 LenP2D= 37769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1296.06013631475 -1296.02051306127 0.039623253482 -1296.46347153571 -0.442958474446 -1296.53521276827 -0.071741232560 -1296.66817188106 -0.132959112782 -1296.67467031120 -0.006498430141 -1296.67584458716 -0.001174275965 -1296.67619234153 -0.000347754371 -1296.67621843942 -0.000026097887 -1296.67622115021 -0.000002710787 -1296.67596186630 0.000259283907 -1296.67596234167 -0.000000475367 -1296.67596214416 0.000000197512 -1296.67596262866 -0.000000484509 -1296.67596263458 -0.000000005918 -1296.67596263548 -0.000000000902 -1296.67596263561 -0.000000000129 -1296.67596263566 -0.000000000045 -1296.67596263561 0.000000000046 -1296.67596264 19 1.293138917966e+03 -6.820673857006e+03 2.339305192075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00633105e+00 1.43123289e+00 6.03625672e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019028022 0.082477932 0.072558499 0.000028801 -0.173907010 0.066886124 -0.060884384 0.034031503 -0.171182195 -0.027322114 0.033044609 0.033049451 0.007989380 -0.006434428 0.002715090 -0.001243226 -0.004645464 -0.001119260 0.006457837 0.004106497 0.002366246 0.055211505 0.026059772 0.002526769 0.004871986 -0.000407951 0.001332665 -0.006318035 0.004683826 0.001447966 0.009246047 0.007685706 -0.001069339 -0.003283158 0.010204517 -0.001726788 0.008727901 -0.002323351 -0.009750918 -0.002599121 0.004181058 0.004103729 -0.005426708 -0.010760759 0.012474202 -0.010959227 0.003373076 -0.014524683 -0.000123738 -0.007171232 -0.007893875 -0.008720525 -0.000349839 0.006815615 0.003326667 -0.002791550 0.006052097 0.003746460 0.003720825 -0.004984199 -0.007555313 -0.007397087 -0.000910879 0.010815205 0.005418420 -0.000006396 0.008808335 -0.006982691 -0.007335597 0.001673632 -0.001428285 0.002257315 -0.003091203 -0.000125654 -0.000887002 0.003160523 0.003074616 0.000492526 -0.001112166 0.004875504 -0.000805816 -0.000561479 0.000077037 0.001700393 0.000602838 0.003544275 0.003741523 -0.001296015 -0.000335354 -0.000427748 -0.000782807 -0.001146280 0.001669758 0.000092822 -0.002674713 -0.003052759 -0.003833818 -0.000191724 0.003369036 0.001668909 -0.001121633 0.003015831 0.000670729 0.002058903 -0.002860755 -0.003859975 -0.003599682 -0.000244732 0.002845413 0.001176611 0.000208106 0.173907010 0.028535944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.75462885368 -1296.75469476260 -0.000065908927 -1296.75463388757 0.000060875037 -1296.75469947179 -0.000065584219 -1296.75470302032 -0.000003548532 -1296.75464969104 0.000053329279 -1296.75464885028 0.000000840757 -1296.75464984911 -0.000000998831 -1296.75465011593 -0.000000266817 -1296.75465014065 -0.000000024721 -1296.75465014360 -0.000000002945 -1296.75465014389 -0.000000000294 -1296.75465014392 -0.000000000030 -1296.75465014391 0.000000000012 -1296.75465014 14 1.291106156649e+03 -6.678768793117e+03 2.270036637104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.286663 -18.769598 -18.767869 -14.034609 -9.966150 -9.956518 -9.941241 -9.940328 -9.936698 -9.936526 -9.936263 -9.932599 -9.923697 -9.920738 -9.919459 -9.918707 -9.917888 -9.911621 -9.911113 -9.910133 -9.907928 -9.905288 -7.878593 -5.898735 -5.896694 -5.895272 -0.968032 -0.878980 -0.847238 -0.811481 -0.785605 -0.771323 -0.721575 -0.712946 -0.707561 -0.677842 -0.675523 -0.658446 -0.633225 -0.578075 -0.575446 -0.560574 -0.551191 -0.539891 -0.531139 -0.496825 -0.483866 -0.463128 -0.449662 -0.440699 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22726 0.97913 1.00378 1.15068 0.61203 1.79774 1.79631 1.79565 0.20985 0.20884 0.20924 0.70011 0.69372 0.68213 0.55673 0.35980 0.37985 1.13288 0.85888 0.98134 1.01815 1.23155 0.85046 1.17202 0.50327 0.30041 0.47777 1.13286 0.85891 0.97944 1.01749 1.20341 1.18504 0.86764 0.48807 0.48800 0.31229 1.15987 0.83025 0.87108 0.91608 1.05973 0.91306 0.91538 0.32586 0.13477 0.39272 1.17438 0.81388 0.75714 0.41106 0.91620 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0.17750 1.17442 0.81414 0.75519 0.52723 0.89954 0.87131 0.83274 0.16016 0.02895 0.16265 1.17443 0.81416 0.75841 0.52269 0.90034 0.82019 0.88010 0.04116 0.13915 0.15312 1.17442 0.81415 0.75759 0.52578 0.89418 0.83021 0.87724 0.00442 0.20848 0.12416 1.17443 0.81416 0.75591 0.53898 0.89502 0.88342 0.82146 0.11348 0.12730 0.11319 1.17444 0.81416 0.75964 0.52889 0.92881 0.81158 0.85505 0.15164 0.14055 0.05288 0.48898 0.20048 0.51222 0.22943 0.51485 0.23215 0.51545 0.24957 0.51530 0.25185 0.50811 0.19042 0.51563 0.23838 0.50734 0.20798 0.50547 0.19747 0.51498 0.24709 0.51585 0.25662 0.51375 0.24358 0.51384 0.24293 0.51561 0.25287 0.51435 0.24716 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.896068 -0.526732 -0.533147 -0.518797 0.123380 0.256967 0.270055 -0.038670 -0.294607 -0.377076 -0.236953 -0.240637 -0.412155 -0.400874 -0.240744 -0.244656 -0.226013 -0.226332 -0.203738 -0.210634 -0.237352 -0.217652 0.310541 0.258348 0.253001 0.234987 0.232847 0.301464 0.245988 0.284681 0.297061 0.237934 0.227529 0.242677 0.243227 0.231521 0.238491 0.00000 7.40583218e-01 1.59825120e+00 6.58556599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8824 4.0623 1.6739 4.7799 -99.0101 -134.5834 -140.4029 6.2824 -1.0711 -3.9411 25.6554 -9.9179 -15.7374 6.2824 -1.0711 -3.9411 44.1653 97.5017 15.6384 -43.6787 4.4987 33.1784 -2.3500 4.7259 -1.3297 -25.7748 -6416.5062 -2367.8748 -699.0200 231.5302 111.2214 103.2556 -103.3558 166.4151 -138.5002 -1568.0156 -1317.3372 -536.4292 -104.5752 103.8030 20.9766 0 -1296.7546501 5.42E-9 1.121E-4 19.0741337,-7.3737417,-11.7003919,4.6708239,-0.7963712,-2.9301087 C01 [X(C18H15N1O2S1)] 0.7405832 1.5982512 0.6585566 @ -0.000606720 -0.000217122 -0.000272672 0.000010512 0.000166326 -0.000006560 0.000110031 -0.000071718 0.000240165 0.000089542 -0.000041606 0.000079196 -0.000038738 -0.000141195 -0.000037534 -0.000035746 0.000094934 -0.000014051 0.000075272 -0.000046726 0.000009144 0.000730397 0.000199470 0.000073977 -0.000001646 0.000136415 0.000005912 0.000022413 -0.000048935 0.000052724 0.000042147 -0.000062935 0.000021635 -0.000030965 0.000021518 -0.000028756 -0.000015498 0.000056329 0.000007651 -0.000026291 0.000012342 -0.000021898 -0.000215269 -0.000040242 -0.000023378 -0.000239261 -0.000012805 0.000001710 0.000000801 -0.000009145 -0.000018936 0.000006339 -0.000003550 0.000011639 0.000084875 0.000015549 -0.000008025 0.000061970 0.000018190 -0.000020433 -0.000009720 -0.000012750 0.000007811 -0.000030647 -0.000007380 0.000019387 -0.000039587 0.000011321 -0.000066748 0.000011313 -0.000004765 -0.000004617 -0.000000014 0.000009884 -0.000001412 -0.000000121 -0.000001544 0.000003603 -0.000013666 -0.000000112 0.000018558 -0.000000525 -0.000005448 -0.000011405 -0.000004854 -0.000006992 -0.000005445 0.000017548 -0.000001637 -0.000000707 0.000029347 0.000007625 -0.000006405 0.000004991 -0.000009830 0.000009608 -0.000008204 -0.000006240 -0.000008103 0.000008301 -0.000000583 -0.000010570 0.000005892 -0.000000043 0.000006152 0.000000687 -0.000004984 -0.000008676 0.000005093 0.000008384 0.000007459 294.26309999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,11,13,14,15,16,10,9,7,8,6,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s1;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232080 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,11,13,14,15,16,10,9,7,8,6,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s1;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18536.inp" -scrdir="/scratch/" chk=000232080-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 000232080 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000785 0.000123 0.053816 0.016517 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.978587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1820.8713159378 258 600 258 81 81 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 0 294.26309999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,11,13,14,15,16,10,9,7,8,6,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s1;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629560 0.000000 1.639226 2.846349 0.000000 2.013949 2.871702 3.046366 0.000000 2.924668 4.125733 3.328804 1.423796 0.000000 3.892774 4.950867 3.895486 2.516288 1.438645 0.000000 4.167941 4.825598 4.125166 3.019829 2.570438 1.495330 0.000000 1.881102 2.866640 2.830933 3.024814 3.727396 5.016025 5.689152 0.000000 3.601383 4.987068 3.955990 2.426408 1.424527 2.478253 3.864508 3.696110 0.000000 5.104745 6.301645 4.896716 3.775749 2.449682 1.418641 2.518945 5.988534 2.816129 0.000000 4.877368 6.320788 4.921705 3.727692 2.461510 2.862527 4.357265 4.937826 1.405857 2.448949 0.000000 5.513058 6.886983 5.335289 4.252815 2.835687 2.470204 3.827676 5.964257 2.439212 1.411400 1.416644 0.000000 3.676374 4.118227 3.409044 3.229922 3.204240 2.540060 1.423421 5.435933 4.549047 3.653247 5.233551 4.868702 0.000000 5.460496 5.913709 5.523621 4.114045 3.694604 2.529198 1.421805 6.976190 4.898059 3.106670 5.218394 4.470088 2.449078 0.000000 2.827581 3.188249 4.105913 3.608266 4.538107 5.906831 6.539759 1.404785 4.462425 6.925089 5.753441 6.871024 6.359243 7.704038 0.000000 2.824430 4.063941 3.046340 3.927078 4.192737 5.396170 6.252844 1.404224 3.819247 6.115336 4.780175 5.862469 6.033545 7.608335 2.481437 0.000000 4.685978 4.714057 4.431787 4.399879 4.556832 3.834172 2.460181 6.538706 5.933405 4.847512 6.611510 6.150977 1.412278 2.822394 7.372533 7.224368 0.000000 6.184328 6.341757 6.205744 5.084830 4.914945 3.828985 2.462400 7.864694 6.205751 4.452552 6.600650 5.842378 2.827990 1.412168 8.558482 8.582024 2.444734 0.000000 4.140443 4.562161 5.223228 4.845307 5.591666 7.006095 7.790151 2.409200 5.207228 7.876622 6.345768 7.605347 7.683982 8.957574 1.413792 2.845750 8.747212 9.883579 0.000000 4.139087 5.206692 4.447443 5.086272 5.319333 6.586802 7.554417 2.409693 4.674831 7.183440 5.489162 6.718646 7.420224 8.877478 2.846463 1.414485 8.624743 9.904965 2.458469 0.000000 5.860318 5.817915 5.754425 5.206016 5.268819 4.342806 2.847715 7.676988 6.646876 5.178020 7.203295 6.568013 2.452976 2.449838 8.413034 8.417801 1.414204 1.414456 9.790945 9.795990 0.000000 4.654553 5.405923 5.358128 5.462141 5.920800 7.298075 8.231048 2.773795 5.295231 7.987347 6.224342 7.533597 8.140794 9.479425 2.452900 2.452252 9.296992 10.487778 1.415864 1.414777 10.408531 0.000000 2.396089 2.745810 3.359991 1.042628 2.057269 2.617851 2.573345 3.787740 3.312972 4.005962 4.495844 4.768607 2.654286 3.521530 4.284814 4.787696 3.622145 4.299032 5.608723 5.999310 4.342796 6.339778 0.000000 3.488748 4.824229 4.106914 2.602726 2.168093 3.458476 4.735301 3.062769 1.094996 3.909933 2.181560 3.439315 5.268761 5.796175 3.640094 3.197573 6.626180 7.053107 4.221994 3.852424 7.413722 4.310606 3.615809 0.000000 5.950962 7.054603 5.607296 4.670936 3.440914 2.167771 2.702593 6.982509 3.911713 1.095650 3.440744 2.174815 3.842743 2.898495 7.946621 7.105982 4.819716 4.109842 8.938895 8.209263 4.936452 9.052734 4.726344 5.005577 0.000000 5.604853 7.084139 5.656466 4.596254 3.452517 3.957664 5.452316 5.329735 2.171971 3.443264 1.095143 2.185025 6.302862 6.288434 6.061920 4.976522 7.690017 7.679157 6.420612 5.419715 8.297969 6.124410 5.446250 2.517758 4.347884 0.000000 6.568629 7.967720 6.284237 5.347590 3.931039 3.456172 4.692838 6.949366 3.433634 2.174785 2.183454 1.095374 5.758175 5.164647 7.864416 6.724077 6.976374 6.497156 8.513880 7.485268 7.300867 8.338427 5.846375 4.350066 2.500847 2.520991 0.000000 2.908657 3.546522 2.357564 3.002353 3.054956 2.758602 2.187384 4.652022 4.271454 3.883560 5.047779 4.890572 1.097376 3.445560 5.699829 5.146466 2.176396 3.924408 6.992238 6.554154 3.443782 7.352628 2.678443 4.876663 4.255291 6.052756 5.816102 0.000000 6.091195 6.642477 6.246095 4.495541 3.892569 2.732674 2.179766 7.428154 4.889096 2.932621 5.013043 4.168588 3.442206 1.096375 8.090986 8.021348 3.918689 2.178030 9.265040 9.206293 3.442729 9.766005 4.043282 5.816752 2.644287 6.019673 4.741792 4.352069 0.000000 2.937038 2.788143 4.449057 3.505301 4.673233 5.980493 6.429306 2.177410 4.841712 7.121048 6.207064 7.227025 6.230287 7.478650 1.094344 3.463029 7.111770 8.226511 2.197250 3.940394 8.063263 3.455874 3.968356 4.118558 8.100835 6.627134 8.265328 5.697557 7.884064 0.000000 2.922804 4.339705 2.541900 4.054488 4.062428 5.057967 5.900019 2.171961 3.752367 5.669608 4.532335 5.448702 5.625185 7.297303 3.459964 1.094869 6.831013 8.261178 3.939982 2.203249 8.063168 3.458691 4.864841 3.412434 6.586044 4.787674 6.255580 4.675180 7.751500 4.345794 0.000000 4.813650 4.644795 4.432865 4.958062 5.270465 4.708735 3.447831 6.686304 6.617179 5.752916 7.369687 6.997475 2.170654 3.917697 7.529080 7.361428 1.095362 3.440000 8.906645 8.767384 2.181418 9.451318 4.206773 7.220878 5.762434 8.421823 7.835085 2.494353 5.014013 7.266428 6.949588 0.000000 7.218584 7.315328 7.295382 6.008298 5.814255 4.702949 3.451902 8.867672 7.047769 5.158299 7.354622 6.514272 3.923776 2.175066 9.498148 9.609839 3.439610 1.095796 10.812132 10.910695 2.180742 11.453318 5.214168 7.906625 4.689641 8.406561 7.069751 5.020149 2.503954 9.116646 9.311505 4.348948 0.000000 5.001369 5.178133 6.208374 5.563073 6.396053 7.820319 8.566827 3.406725 6.025310 8.713127 7.165533 8.441587 8.493449 9.656977 2.174024 3.940588 9.500734 10.552696 1.094857 3.449760 10.483140 2.182575 6.254798 5.010849 9.778798 7.205893 9.347293 7.866357 9.926863 2.531617 5.034785 9.663418 11.436467 0.000000 4.998684 6.160606 5.024786 5.931558 5.970513 7.145789 8.184031 3.406941 5.195295 7.578406 5.779100 6.983751 8.066770 9.524773 3.941343 2.174501 9.299530 10.587660 3.450259 1.094906 10.490780 2.182086 6.866352 4.452987 8.571302 5.563050 7.631193 7.166521 9.829460 5.035236 2.540041 9.434217 11.600620 4.353848 0.000000 6.721216 6.496412 6.604622 6.190608 6.341255 5.438491 3.943402 8.570582 7.729608 6.246347 8.298740 7.643995 3.445663 3.443075 9.265011 9.347914 2.181893 2.181548 10.661928 10.734284 1.095692 11.324368 5.279144 8.472862 5.938958 9.393311 8.347225 4.347591 4.348188 8.854693 8.997161 2.516944 2.514564 11.323103 11.442742 0.000000 5.749856 6.461623 6.412477 6.499914 6.903830 8.283203 9.272146 3.869159 6.161995 8.893075 6.976466 8.329484 9.220538 10.506136 3.442434 3.442222 10.388664 11.543570 2.177428 2.176760 11.493062 1.095365 7.392113 5.144478 9.965973 6.735188 9.065288 8.432390 10.747359 4.361545 4.366202 10.544433 12.497203 2.509530 2.509639 12.414460 0.000000 C18H15NO2S 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 0 294.26309999999984 AuxInfo=1/0/N:21,22,17,18,19,20,12,11,13,14,15,16,10,9,7,8,6,5,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:37SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s1;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4686570 0.1704190 0.1376640 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= 13861 NPrTT= 70631 LenC2= 12047 LenP2D= 37769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1296.09215656682 -1295.71402040941 0.378136157410 -1296.10152548511 -0.387505075697 -1295.56669933708 0.534826148024 -1296.73893321204 -1.172233874961 -1296.70156014586 0.037373066177 -1296.72803932610 -0.026479180236 -1296.75249000201 -0.024450675910 -1296.75467935461 -0.002189352601 -1296.75471646844 -0.000037113834 -1296.75473422595 -0.000017757510 -1296.75473883256 -0.000004606602 -1296.75468943089 0.000049401667 -1296.75468904241 0.000000388477 -1296.75468955401 -0.000000511599 -1296.75468985899 -0.000000304982 -1296.75469000981 -0.000000150822 -1296.75469001358 -0.000000003769 -1296.75469001382 -0.000000000242 -1296.75469001405 -0.000000000228 -1296.75469001399 0.000000000059 -1296.75469001 21 1.291105837081e+03 -6.678767967440e+03 2.270036124407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862136. 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= 33411 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= 1.43D-14 1.00D-09 XBig12= 9.49D+02 1.68D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.67D+02 3.29D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.94D+00 2.47D-01. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.15D-03 2.61D-03. 93 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.47D-07 2.78D-05. 17 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.34D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.42D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.872 -10.011 257.339 0.129 8.282 152.411 565.438 4.360 628.929 -4.987 22.221 378.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3740.800S 2017-12-20T16:51:11.000+01:00 -88.28667 -18.76961 -18.76787 -14.03462 -9.96615 -9.95652 -9.94124 -9.94033 -9.93670 -9.93653 -9.93626 -9.93260 -9.92371 -9.92074 -9.91947 -9.91872 -9.91789 -9.91163 -9.91112 -9.91014 -9.90794 -9.90530 -7.87860 -5.89874 -5.89670 -5.89527 -0.96804 -0.87899 -0.84724 -0.81148 -0.78561 -0.77133 -0.72158 -0.71295 -0.70756 -0.67785 -0.67552 -0.65845 -0.63323 -0.57808 -0.57545 -0.56058 -0.55119 -0.53989 -0.53114 -0.49683 -0.48387 -0.46313 -0.44966 -0.44070 -0.43717 -0.43131 -0.42031 -0.41627 -0.40887 -0.40566 -0.39912 -0.39281 -0.38848 -0.38104 -0.37506 -0.35757 -0.34609 -0.34433 -0.33684 -0.33402 -0.32971 -0.32191 -0.30521 -0.30281 -0.27568 -0.26410 -0.25930 -0.25605 -0.25013 -0.24956 -0.24365 -0.23779 -0.22937 -0.22200 -0.20291 -0.12036 -0.08247 -0.06731 -0.06166 -0.04385 -0.04058 -0.02740 -0.01765 -0.00226 0.01339 0.07262 0.07870 0.08586 0.09364 0.09785 0.10068 0.10972 0.11214 0.12216 0.12556 0.12910 0.13358 0.13729 0.13966 0.14302 0.14468 0.16045 0.17102 0.18633 0.19038 0.19782 0.20313 0.20725 0.21088 0.22009 0.23578 0.23911 0.24740 0.24831 0.25441 0.25720 0.27030 0.27681 0.28099 0.28727 0.29707 0.30549 0.31222 0.31665 0.31944 0.33046 0.33358 0.33683 0.34063 0.34847 0.35197 0.35471 0.35793 0.36410 0.36482 0.37017 0.37386 0.37838 0.38289 0.38340 0.38690 0.39510 0.39905 0.39990 0.40456 0.41024 0.41463 0.42656 0.43023 0.43431 0.44111 0.44618 0.45424 0.45858 0.46803 0.47632 0.48229 0.48950 0.50533 0.51847 0.53417 0.55379 0.57166 0.57306 0.57606 0.58872 0.59716 0.60015 0.60587 0.60874 0.61274 0.62626 0.62883 0.63386 0.64204 0.65327 0.66035 0.67910 0.68717 0.70368 0.72158 0.73166 0.73757 0.75545 0.76018 0.78844 0.80444 0.82252 0.84767 0.85622 0.88337 0.88994 0.90610 0.91265 0.92346 0.92940 0.93816 0.94246 0.96127 0.98342 0.98882 0.99381 1.00632 1.03145 1.04066 1.04795 1.08362 1.11341 1.12294 1.12947 1.14908 1.17094 1.18668 1.20749 1.21388 1.23125 1.27039 1.29288 1.31534 1.35346 1.39237 1.44965 1.46279 1.47820 1.52838 1.60799 5.09289 5.13602 5.16362 7.41465 22.25909 22.26386 22.42816 22.50299 22.52536 22.53500 22.55218 22.56723 22.59883 22.60982 22.64622 22.64998 22.65993 22.67829 22.69490 22.74376 22.77351 22.78065 31.51104 41.42578 41.44352 191.65946 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.896089 -0.526737 -0.533099 -0.518796 0.123271 0.256804 0.270130 -0.038722 -0.294651 -0.376860 -0.236965 -0.240661 -0.412229 -0.400800 -0.240781 -0.244693 -0.225988 -0.226353 -0.203739 -0.210631 -0.237299 -0.217620 0.310553 0.258356 0.252960 0.235001 0.232854 0.301481 0.245983 0.284689 0.297125 0.237918 0.227534 0.242680 0.243226 0.231491 0.238482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C C C C C C C C C C C C 0.896089 -0.526737 -0.533099 -0.208243 0.123271 0.256804 0.270130 -0.038722 -0.036295 -0.123900 -0.001964 -0.007807 -0.110748 -0.154818 0.043908 0.052431 0.011929 0.001180 0.038941 0.032595 -0.005808 0.020861 0.00000 -6.72547667e-01 1.68022098e+00 -5.10609981e-01 3.28872044e+02 -1.00114840e+01 2.57339244e+02 1.29374227e-01 8.28205523e+00 1.52411387e+02 -5.0986 -2.8351 0.0008 0.0008 0.0019 6.7553 16.7583 30.8022 36.9888 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 16.4330 30.7393 36.9507 53.4243 66.7505 76.0672 94.4471 123.0915 143.5533 158.8214 172.5798 187.0286 247.8077 262.6987 287.2512 308.3916 331.5293 364.5994 378.5962 402.4999 407.9893 414.3526 446.4212 495.8683 506.1073 522.4976 558.3298 577.5899 602.5410 610.4144 616.2009 657.9533 689.5778 709.7539 713.1407 745.0064 761.7917 773.0875 777.9735 796.6154 830.1591 851.6617 864.2102 879.0304 897.1567 927.8767 936.8467 940.7629 960.0932 978.5020 985.0267 985.4101 989.5470 990.7092 994.3355 1006.2186 1008.8583 1018.2248 1034.2354 1046.0117 1049.8559 1077.3741 1083.4558 1106.0622 1172.7326 1173.2677 1174.2818 1178.5864 1197.9527 1210.5294 1217.6117 1290.4334 1298.2361 1304.4408 1323.9305 1369.5376 1374.6781 1384.0747 1426.0500 1436.6650 1443.4489 1453.1912 1459.0920 1491.5337 1561.0266 1578.4478 1582.0859 1602.3952 1603.0871 1609.6703 3115.1810 3123.7156 3130.8983 3136.1081 3138.0913 3141.7044 3149.3177 3149.3662 3155.6421 3158.5188 3164.9990 3167.3033 3169.9401 3176.3028 3316.4104 6.1882 3.9767 6.1917 4.8664 5.5187 5.5258 4.8639 4.7241 6.4134 6.6660 9.1060 6.1278 8.8159 5.4107 5.8227 5.1201 5.5877 5.2140 9.1661 2.8260 3.1070 6.2564 3.5432 4.1498 4.0517 4.0928 3.3389 5.5748 6.4756 6.7960 6.3616 6.8195 2.3722 3.6908 2.3609 2.0478 1.4360 1.7448 1.8444 13.3342 5.7024 1.2475 1.2582 1.3923 1.4602 7.4887 1.3654 1.3958 1.4070 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