Gaussian 09 GINC-KIMIK2030 CBGUSER 000199290 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26207.inp" -scrdir="/scratch/" chk=000199290.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 000199290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 35 19 5 14 15 6 8 21 7 9 7 10 20 11 13 12 22 12 23 16 19 24 17 25 26 27 28 29 30 31 18 32 18 33 34 1.3799 0.996 1.2223 1.4194 1.4881 1.4879 1.4364 1.3904 1.0407 1.4119 1.4192 1.4036 1.4028 1.0871 1.4279 1.4257 1.3902 1.0865 1.3982 1.086 1.4159 1.455 1.0915 1.3805 1.0901 1.1049 1.1026 1.1015 1.1051 1.1016 1.1024 1.3819 1.0956 1.4119 1.0921 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 14 6 6 8 3 3 7 4 4 7 5 5 6 4 4 11 5 5 12 6 6 12 8 8 16 9 9 10 8 8 17 3 3 3 26 26 27 3 3 3 29 29 30 11 11 18 13 13 18 16 16 17 1 1 2 1 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 14 15 15 8 21 21 7 9 9 7 10 10 6 20 20 11 13 13 12 22 22 12 23 23 16 19 19 10 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 18 33 33 17 34 34 2 11 11 111.566 117.1232 117.3301 111.9347 126.145 115.7285 118.1235 120.5373 120.2951 118.8877 116.8624 121.6257 121.4224 119.6443 120.6151 119.725 119.6046 121.7608 118.6113 120.1528 120.3664 119.4769 118.3915 121.1794 120.4097 119.2078 121.3579 119.434 121.4897 119.4247 119.0834 120.4432 119.549 119.9885 109.7226 109.4681 113.5205 106.8441 108.4969 108.5652 109.5864 113.6019 109.5709 108.5133 106.7887 108.5483 121.2777 118.1854 120.5369 121.0359 119.8463 119.1167 119.3862 120.8015 119.8105 117.6453 113.1072 129.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 14 14 15 15 5 5 5 15 15 15 5 5 5 14 14 14 8 8 21 21 6 6 21 21 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 4 4 13 13 4 4 11 11 5 5 22 22 6 6 23 23 8 8 19 19 8 8 16 16 8 8 25 25 11 11 32 32 13 13 33 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 19 19 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 2 11 7 9 7 9 26 27 28 26 27 28 29 30 31 29 30 31 7 10 7 10 11 13 11 13 6 20 6 20 12 22 12 22 5 20 5 20 12 23 12 23 16 19 16 19 17 25 17 25 10 24 10 24 9 24 9 24 18 32 18 32 1 2 1 2 18 33 18 33 17 34 17 34 16 34 16 34 0.1899 179.8015 -159.7669 26.3767 -22.2763 163.8673 -54.5289 -171.4793 67.0447 165.7968 48.8464 -72.6296 56.026 -65.525 172.8902 -164.3902 74.0588 -47.526 -142.7435 40.6506 37.8986 -138.7073 -170.1687 11.611 9.1755 -169.0448 -173.2209 5.3393 0.721 179.2811 173.7351 -5.54 -0.2218 -179.4969 -177.8519 3.575 -1.2387 -179.8118 177.6639 -0.7379 1.2123 -177.1894 179.5984 -0.5948 -2.1253 177.6815 -179.8458 1.7516 1.9168 -176.4858 0.216 179.6745 179.4975 -1.0439 -0.6964 179.8433 177.7181 -1.7423 0.8183 -179.2736 -178.9923 0.9158 175.9228 -4.5215 -4.2708 175.2849 -0.3665 -179.988 178.0291 -1.5924 0.7492 -179.7285 -179.1568 0.3655 -0.9883 179.4846 178.636 -0.8912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9317 LenP2D= 30083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00433 0.00662 0.01095 0.01425 0.01463 0.01574 0.01679 0.01772 0.01780 0.01809 0.01837 0.01955 0.01968 0.01985 0.02006 0.02015 0.02034 0.02057 0.02086 0.02128 0.02132 0.02155 0.02168 0.02222 0.02574 0.04477 0.06112 0.06944 0.06947 0.07050 0.07277 0.14308 0.15333 0.15880 0.15961 0.15991 0.15996 0.15998 0.15999 0.16000 0.16000 0.16001 0.16027 0.16037 0.16092 0.16104 0.16197 0.21890 0.21973 0.22394 0.22688 0.23007 0.23521 0.23842 0.24291 0.24820 0.24934 0.25012 0.26803 0.28986 0.31845 0.32817 0.33145 0.33383 0.33421 0.33487 0.33508 0.33729 0.33896 0.34211 0.34555 0.34634 0.35065 0.35185 0.35210 0.35303 0.35608 0.37356 0.37681 0.39648 0.40232 0.40855 0.41262 0.41956 0.42578 0.43280 0.44116 0.44611 0.45654 0.45979 0.46313 0.47238 0.47506 0.48511 0.48984 0.50748 0.78407 0.81812 RFO step: Lambda=-5.08726829D-08. 1 2 0.00091501 0.00000045 0.00000037 0.00000029 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 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 2.65100 1.87908 2.40925 2.64548 2.77271 2.77250 2.69365 2.62317 1.95804 2.69819 2.70730 2.67691 2.68434 2.06698 2.74226 2.70637 2.65997 2.06510 2.66659 2.06481 2.69385 2.76735 2.07179 2.64830 2.06394 2.09660 2.08156 2.09703 2.09693 2.09687 2.08146 2.64684 2.06628 2.68820 2.07171 2.06760 1.88329 2.09355 2.09681 2.09272 2.25345 2.04498 1.98397 2.11040 2.11392 2.05885 2.03742 2.14590 2.09778 2.11702 2.10449 2.06160 2.08876 2.14054 2.05332 2.09441 2.10607 2.08265 2.06825 2.11036 2.10297 2.09188 2.10145 2.08977 2.12982 2.07526 2.07793 2.11140 2.07982 2.09133 1.95246 1.90967 1.95334 1.88150 1.88165 1.88252 1.95303 1.95235 1.91047 1.88130 1.88166 1.88233 2.11827 2.05650 2.10839 2.11725 2.07560 2.09028 2.07347 2.10514 2.10444 2.08134 1.99605 2.20578 -0.00319 3.13377 3.14067 0.00618 -0.01654 3.13216 -1.05333 -3.13709 1.06051 2.10384 0.02008 -2.06550 1.06973 -1.04337 -3.12862 -2.08747 2.08261 -0.00263 -2.59310 0.61773 0.59400 -2.47835 -2.97335 0.20536 0.12404 -2.98045 3.13236 -0.02226 -0.01611 3.11245 -3.12910 0.00128 0.01939 -3.13342 -3.07548 0.07883 -0.00110 -3.12998 3.08510 0.00392 0.01505 -3.06612 3.13845 -0.01693 -0.03842 3.08939 3.13563 0.03222 0.03043 -3.07298 -0.00571 3.11573 -3.13624 -0.01480 -0.01175 -3.13315 3.06969 -0.05171 0.01482 -3.13377 -3.11308 0.02151 3.08543 -0.06119 -0.06993 3.06664 0.00168 -3.12784 3.10484 -0.02468 0.01776 -3.14155 -3.11663 0.00725 -0.02633 3.13297 3.10309 -0.02080 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00006 0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00003 0.00000 0.00000 -0.00001 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2.65098 1.87908 2.40933 2.64547 2.77274 2.77249 2.69377 2.62314 1.95804 2.69821 2.70732 2.67685 2.68435 2.06700 2.74228 2.70638 2.65999 2.06509 2.66659 2.06481 2.69389 2.76732 2.07180 2.64830 2.06394 2.09661 2.08157 2.09702 2.09695 2.09686 2.08146 2.64683 2.06628 2.68823 2.07171 2.06760 1.88331 2.09367 2.09668 2.09273 2.25333 2.04512 1.98396 2.11024 2.11410 2.05883 2.03752 2.14576 2.09783 2.11701 2.10446 2.06165 2.08874 2.14055 2.05333 2.09443 2.10609 2.08261 2.06824 2.11030 2.10306 2.09185 2.10146 2.08979 2.12981 2.07523 2.07798 2.11140 2.07982 2.09134 1.95257 1.90966 1.95330 1.88151 1.88165 1.88246 1.95300 1.95238 1.91048 1.88128 1.88167 1.88233 2.11829 2.05648 2.10840 2.11726 2.07560 2.09027 2.07346 2.10517 2.10442 2.08128 1.99614 2.20576 -0.00315 3.13386 3.14088 0.00644 -0.01611 3.13264 -1.05409 -3.13792 1.05980 2.10286 0.01903 -2.06644 1.06874 -1.04433 -3.12960 -2.08823 2.08188 -0.00339 -2.59204 0.61885 0.59492 -2.47738 -2.97382 0.20482 0.12371 -2.98084 3.13253 -0.02191 -0.01600 3.11275 -3.12923 0.00110 0.01932 -3.13354 -3.07549 0.07864 -0.00118 -3.13023 3.08504 0.00370 0.01505 -3.06629 3.13837 -0.01701 -0.03844 3.08936 3.13570 0.03219 0.03045 -3.07306 -0.00571 3.11575 -3.13620 -0.01473 -0.01171 -3.13314 3.06989 -0.05154 0.01484 -3.13377 -3.11305 0.02152 3.08552 -0.06104 -0.06984 3.06677 0.00168 -3.12787 3.10494 -0.02461 0.01774 -3.14156 -3.11663 0.00726 -0.02632 3.13297 3.10313 -0.02076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.004136 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.377760e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 35 19 5 14 15 6 8 21 7 9 7 10 20 11 13 12 22 12 23 16 19 24 17 25 26 27 28 29 30 31 18 32 18 33 34 1.4028 0.9944 1.2749 1.3999 1.4673 1.4671 1.4254 1.3881 1.0362 1.4278 1.4326 1.4166 1.4205 1.0938 1.4511 1.4321 1.4076 1.0928 1.4111 1.0927 1.4255 1.4644 1.0963 1.4014 1.0922 1.1095 1.1015 1.1097 1.1096 1.1096 1.1015 1.4006 1.0934 1.4225 1.0963 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 5 5 14 6 6 8 3 3 7 4 4 7 5 5 6 4 4 11 5 5 12 6 6 12 8 8 16 9 9 10 8 8 17 3 3 3 26 26 27 3 3 3 29 29 30 11 11 18 13 13 18 16 16 17 1 1 2 1 3 3 3 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 14 15 15 8 21 21 7 9 9 7 10 10 6 20 20 11 13 13 12 22 22 12 23 23 16 19 19 10 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 18 33 33 17 34 34 2 11 11 107.9044 119.9516 120.1385 119.9039 129.1134 117.169 113.6729 120.9169 121.1188 117.9632 116.7358 122.951 120.1941 121.2965 120.5784 118.121 119.677 122.644 117.6464 120.0011 120.6688 119.3271 118.5023 120.915 120.4913 119.856 120.4044 119.735 122.0299 118.9035 119.0567 120.9744 119.1651 119.8244 111.8679 109.4161 111.918 107.8018 107.8104 107.8602 111.9005 111.8612 109.4617 107.7906 107.8109 107.8496 121.3678 117.829 120.802 121.3095 118.9229 119.764 118.8009 120.6159 120.5754 119.2522 114.3654 126.3818 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 14 14 15 15 5 5 5 15 15 15 5 5 5 14 14 14 8 8 21 21 6 6 21 21 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 4 4 13 13 4 4 11 11 5 5 22 22 6 6 23 23 8 8 19 19 8 8 16 16 8 8 25 25 11 11 32 32 13 13 33 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 19 19 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 2 11 7 9 7 9 26 27 28 26 27 28 29 30 31 29 30 31 7 10 7 10 11 13 11 13 6 20 6 20 12 22 12 22 5 20 5 20 12 23 12 23 16 19 16 19 17 25 17 25 10 24 10 24 9 24 9 24 18 32 18 32 1 2 1 2 18 33 18 33 17 34 17 34 16 34 16 -0.1826 179.5517 179.9471 0.3539 -0.9474 179.4594 -60.3516 -179.742 60.763 120.5409 1.1504 -118.3446 61.2908 -59.7809 -179.2568 -119.6034 119.325 -0.1509 -148.5736 35.3934 34.034 -141.999 -170.3602 11.766 7.1068 -170.767 179.4711 -1.2755 -0.9232 178.3303 -179.2841 0.0732 1.111 -179.5317 -176.212 4.5167 -0.0632 -179.3345 176.7632 0.2249 0.8625 -175.6758 179.8199 -0.9699 -2.2012 177.009 179.6583 1.8461 1.7437 -176.0685 -0.3271 178.5179 -179.6931 -0.8481 -0.6732 -179.5165 175.8803 -2.963 0.849 -179.5519 -178.3666 1.2325 176.782 -3.5059 -4.0068 175.7053 0.0965 -179.212 177.8945 -1.414 1.0174 -179.9975 -178.5698 0.4152 -1.5088 179.5057 177.794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.227836 0.000000 8.802798 6.769680 0.000000 4.238548 2.739616 4.877176 0.000000 7.830023 5.899934 1.419412 3.722672 0.000000 5.658030 4.021526 3.733463 1.436369 2.433952 0.000000 6.448695 4.534434 2.458594 2.419791 1.411891 1.403649 0.000000 3.699983 2.985059 6.080698 1.390358 4.891104 2.520340 3.663686 0.000000 8.424020 6.658102 2.461942 4.226772 1.419183 2.791891 2.437930 5.203429 0.000000 6.454842 5.067520 4.248939 2.478754 2.833621 1.402818 2.447703 3.099139 2.432764 0.000000 2.365787 2.421062 7.259862 2.435849 6.139203 3.792792 4.822357 1.427864 6.548377 4.432667 0.000000 7.816668 6.298112 3.728882 3.737992 2.434882 2.405900 2.799764 4.464091 1.390167 1.398250 5.819509 0.000000 4.815834 4.399492 6.418751 2.460148 5.186223 2.998071 4.199782 1.425658 5.219990 3.081150 2.453752 4.314032 0.000000 10.128102 8.065109 1.488137 6.157843 2.480983 4.904891 3.765790 7.364549 2.874903 5.123154 8.580608 4.259148 7.626728 0.000000 8.547033 6.424321 1.487868 5.079882 2.483483 4.265162 2.864074 6.351008 3.782064 5.132373 7.330742 4.912737 6.940168 2.466271 0.000000 2.694187 3.646055 8.488525 3.721292 7.338045 4.967201 6.073983 2.452857 7.624431 5.390443 1.415861 6.766985 2.801896 9.805001 8.630875 0.000000 4.953677 5.137851 7.763657 3.713539 6.546269 4.374433 5.572199 2.435726 6.512425 4.344213 2.809906 5.525565 1.380512 8.966386 8.276567 2.412018 0.000000 4.074989 4.844632 8.717523 4.221124 7.521313 5.209370 6.394318 2.830888 7.620625 5.365871 2.438419 6.655254 2.430872 9.985197 9.054132 1.381882 1.411901 0.000000 1.379851 1.222327 7.445925 2.872113 6.453369 4.291523 5.073649 2.513595 7.058999 5.159170 1.455024 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0.81136 0.78269 0.95135 1.00641 1.16964 0.12060 0.22470 0.47590 1.17442 0.81402 0.76935 0.30527 0.87612 0.88432 0.81052 -0.14817 -0.05562 0.05408 1.17438 0.81401 0.76388 0.32960 0.83901 0.89411 0.84392 -0.10660 -0.07172 0.04380 1.17423 0.81400 0.73978 0.56463 0.90449 0.90807 0.85536 0.15397 0.23054 0.26057 1.17440 0.81390 0.76697 0.34343 0.86189 0.92746 0.78035 -0.07687 -0.06304 0.16725 1.17427 0.81411 0.74572 0.52228 0.93979 0.86905 0.84607 0.14752 0.11372 0.22284 1.17427 0.81409 0.74611 0.52893 0.93641 0.88642 0.83558 0.15032 0.16215 0.20982 1.17418 0.81394 0.74354 0.44216 0.92233 0.87785 0.86555 -0.10652 -0.01723 0.24993 1.17439 0.81407 0.75416 0.52700 0.92201 0.88673 0.81196 -0.04071 0.17520 0.21000 1.17429 0.81408 0.75050 0.50740 0.95353 0.89770 0.80177 0.14116 0.09651 0.23953 1.17427 0.81434 0.73389 0.70246 0.80257 0.95065 0.92964 0.11405 0.20411 0.21268 1.17427 0.81435 0.73373 0.70411 0.95781 0.79518 0.93091 0.21815 0.10520 0.21062 1.17439 0.81397 0.75636 0.55255 0.93822 0.93681 0.74057 0.14655 0.03137 0.20869 1.17442 0.81407 0.75886 0.52499 0.92681 0.93814 0.74568 -0.04513 0.15459 0.23075 1.17432 0.81417 0.74937 0.51467 0.92980 0.91742 0.79486 0.10666 0.01281 0.24768 1.17453 0.81380 0.80552 0.18420 0.79815 0.93344 0.75607 0.08651 0.13729 0.16732 0.51805 0.23821 0.46946 0.17025 0.52035 0.25818 0.51860 0.20097 0.51902 0.25666 0.51511 0.20375 0.51446 0.25368 0.51320 0.26220 0.51329 0.26144 0.51412 0.25117 0.51313 0.26115 0.51310 0.26056 0.51144 0.21272 0.51811 0.25187 0.51936 0.24602 0.47004 0.14790 2.2829 0.3494 0.2378 2.3217 -88.6949 -100.7999 -115.6397 2.4570 0.4981 3.0689 13.0166 0.9116 -13.9282 2.4570 0.4981 3.0689 48.4822 3.4999 -23.7989 -36.7343 32.7697 -1.5316 -9.8975 4.6514 -7.9657 24.3041 -6222.5280 -1447.6035 -416.6719 48.6496 -2.1611 -74.5444 -65.8297 -4.4391 -43.0390 -1192.8219 -1291.8133 -315.2723 -8.8056 -5.4994 13.3116 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 0 240.17269999999985 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311137 0.000000 8.688243 6.485381 0.000000 4.274124 2.678202 4.878091 0.000000 7.805106 5.712759 1.399928 3.747806 0.000000 5.676586 3.908435 3.758510 1.425418 2.479245 0.000000 6.404347 4.340848 2.460174 2.419758 1.427820 1.416561 0.000000 3.756090 2.964454 6.152730 1.388120 4.970010 2.540706 3.704072 0.000000 8.466492 6.534369 2.466842 4.258523 1.432644 2.836051 2.451424 5.290224 0.000000 6.565397 5.039286 4.272573 2.500452 2.872685 1.420490 2.459358 3.152097 2.465643 0.000000 2.409893 2.446395 7.287028 2.455064 6.196831 3.820635 4.843370 1.451140 6.635629 4.518576 0.000000 7.913812 6.235745 3.744779 3.763301 2.459765 2.433518 2.806395 4.537028 1.407596 1.411098 5.915626 0.000000 4.874751 4.386962 6.638291 2.474399 5.372948 3.070654 4.327275 1.432149 5.398710 3.158212 2.466886 4.445476 0.000000 10.109689 7.908475 1.467254 6.201299 2.482675 4.961742 3.800748 7.439133 2.873250 5.166853 8.640950 4.280753 7.787038 0.000000 8.390443 6.148275 1.467145 5.073392 2.484915 4.286808 2.870584 6.369639 3.808327 5.164502 7.304075 4.944166 7.062205 2.540032 0.000000 2.751912 3.700145 8.581095 3.751884 7.445375 5.021809 6.133387 2.489486 7.761589 5.502885 1.425523 6.904995 2.825925 9.904974 8.641421 0.000000 5.023837 5.160332 8.023549 3.747197 6.764403 4.467515 5.719647 2.465949 6.732283 4.456012 2.828243 5.700119 1.401421 9.158930 8.417930 2.430069 0.000000 4.151707 4.901510 8.917816 4.265573 7.703285 5.296923 6.513888 2.877749 7.818911 5.493355 2.464258 6.829922 2.461615 10.149789 9.146819 1.400648 1.422535 0.000000 1.402849 1.274923 7.337585 2.880194 6.417101 4.281091 5.016230 2.530086 7.074596 5.226458 1.464420 6.556412 3.816591 8.750104 7.124474 2.499491 4.291995 3.793057 0.000000 6.042949 3.887897 2.716042 2.593248 2.196372 2.159549 1.093800 3.879182 3.453207 3.436673 4.785914 3.899714 4.719326 4.177229 2.521561 6.126461 6.053660 6.676390 4.712403 0.000000 3.777462 1.810976 4.963278 1.036152 4.027983 2.110503 2.635860 2.038501 4.777320 3.337288 2.545438 4.487804 3.354571 6.360073 4.898655 3.963229 4.500987 4.762356 2.396771 2.436829 0.000000 9.549903 7.591843 2.725844 5.351177 2.200871 3.928550 3.452237 6.365940 1.092804 3.443993 7.721684 2.163880 6.397132 2.528871 4.186973 8.828049 7.695782 8.832669 8.160237 4.375452 5.851764 0.000000 6.375821 5.186321 5.363228 2.769285 3.963653 2.192375 3.453403 2.965053 3.450662 1.092651 4.246076 2.179395 2.716540 6.227647 6.229160 5.025862 3.832273 4.872553 5.136293 4.340866 3.676913 4.336090 0.000000 8.681421 7.140246 4.625163 4.658948 3.447343 3.426541 3.902658 5.252846 2.162194 2.167003 6.620144 1.096346 4.952275 4.907478 5.918533 7.480822 6.065460 7.258015 7.365079 4.996017 5.438256 2.472799 2.498524 0.000000 5.862148 5.076444 6.083570 2.721909 4.795761 2.778081 3.973234 2.183682 4.646289 2.565332 3.459176 3.668870 1.092190 7.110771 6.678161 3.917286 2.163180 3.446690 4.704167 4.548254 3.728780 5.577347 2.225546 4.112494 0.000000 10.568565 8.453801 2.143930 6.493981 2.819454 5.188805 4.169498 7.618438 2.859653 5.214301 8.908671 4.200774 7.767383 1.109474 3.291011 10.088363 9.090321 10.185791 9.182861 4.665987 6.803207 2.316876 6.236747 4.692362 6.976426 0.000000 10.712918 8.467045 2.107299 6.985141 3.388749 5.839396 4.567397 8.254756 3.958927 6.183329 9.388644 5.364647 8.678942 1.101516 2.575527 10.682805 10.051495 10.994521 9.387414 4.727282 7.032838 3.616851 7.258424 6.008986 8.044039 1.786485 0.000000 10.364838 8.162541 2.144721 6.471845 2.823099 5.189290 4.172824 7.724162 2.870596 5.211378 8.923059 4.203702 8.086336 1.109702 3.278413 10.196724 9.463396 10.450951 9.014788 4.676165 6.632327 2.335496 6.212511 4.689039 7.415723 1.793191 1.787333 0.000000 8.039257 5.903198 2.144367 4.837055 2.829297 4.212821 2.868116 6.020125 4.185189 5.221846 6.918132 5.179958 6.669778 3.285857 1.109646 8.194484 7.965715 8.671170 6.793272 2.311338 4.685627 4.685321 6.250578 6.195652 6.319315 3.772695 3.346116 4.165852 0.000000 7.764025 5.474428 2.143861 4.793146 2.818551 4.195535 2.860012 6.138213 4.172577 5.196257 6.924618 5.158821 7.020423 3.283729 1.109616 8.314389 8.370730 8.965116 6.557184 2.329826 4.424652 4.675673 6.202639 6.168137 6.781349 4.171040 3.354292 3.753567 1.793035 0.000000 9.380748 7.131093 2.107738 6.172941 3.390454 5.371702 3.955872 7.466542 4.574461 6.181801 8.380853 5.824442 8.144478 2.576215 1.101460 9.718760 9.495246 10.230998 8.149199 3.609765 5.967698 4.737264 7.259426 6.731054 7.730435 3.360487 2.134630 3.340797 1.786682 1.787097 0.000000 2.339216 3.953509 9.436768 4.616013 8.352450 5.955788 6.999793 3.466958 8.739939 6.507116 2.164026 7.916257 3.919078 10.796624 9.390656 1.093426 3.431843 2.173908 2.679785 6.889304 4.640902 9.816163 6.036370 8.506407 5.010319 11.036578 11.534017 11.084837 8.935669 8.983955 10.449689 0.000000 6.089983 6.237689 8.537995 4.627756 7.267058 5.128257 6.364821 3.450618 7.076271 4.893707 3.924264 5.985242 2.156836 9.570912 9.041617 3.424091 1.096301 2.184919 5.387698 6.793071 5.464572 7.957113 4.212458 6.196886 2.474962 9.382188 10.494083 9.879542 8.576627 9.098384 10.096831 4.342469 0.000000 4.779124 5.849437 9.984781 5.359687 8.764930 6.371309 7.594799 3.971829 8.832827 6.493282 3.456840 7.799124 3.450567 11.200360 10.217969 2.172522 2.191836 1.094126 4.670891 7.756290 5.838552 9.825135 5.805748 8.152324 4.346159 11.198984 12.051842 11.504427 9.714346 10.048678 11.297683 2.517788 2.523416 0.000000 0.994364 2.337456 8.811764 4.748262 8.043826 6.099105 6.661359 4.474494 8.809674 7.083376 3.247737 8.374970 5.702033 10.239324 8.388147 3.739706 5.964297 5.140304 1.953059 6.188383 4.067221 9.876411 6.992350 9.191310 6.636403 10.786501 10.767815 10.481352 8.081043 7.666822 9.322347 3.306275 7.041690 5.769434 0.000000 0.7280826 0.1829218 0.1534800 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9299 LenP2D= 29944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.721199130237 -839.842645522651 -0.121446392414 -839.976455589038 -0.133810066387 -839.192956855391 0.783498733646 -839.977174203741 -0.784217348350 -840.061951046713 -0.084776842971 -840.063490422345 -0.001539375632 -840.063715675784 -0.000225253440 -840.063746764222 -0.000031088437 -840.063758868235 -0.000012104013 -840.063724451739 0.000034416496 -840.063724775519 -0.000000323780 -840.063724703643 0.000000071876 -840.063724905153 -0.000000201510 -840.063724917284 -0.000000012131 -840.063724917578 -0.000000000293 -840.063724917624 -0.000000000046 -840.063724917663 -0.000000000039 -840.063724918 18 8.365436775645e+02 -4.631856596253e+03 1.618318374044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98151832e-01 1.37447513e-01 9.35493083e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030124572 0.004604871 -0.001289370 0.064366762 0.035217607 -0.006466215 0.010022029 0.015220986 -0.011073285 0.011197404 0.002457365 -0.001191473 0.011243259 0.000489809 0.011246644 -0.018008018 0.012040266 0.003684361 0.001452743 -0.000209186 -0.001648014 0.011744118 0.006977883 -0.001662279 0.008290925 0.000757696 0.001020844 -0.003427994 -0.005543995 -0.002887163 -0.004405626 -0.002654891 0.000452274 -0.002019823 -0.008667268 -0.006407208 0.013154035 0.002442358 -0.001381568 -0.002965306 -0.008808480 0.010871408 -0.003073442 -0.009655971 0.010242255 -0.009398545 0.011771088 -0.001572172 -0.008757392 -0.010261304 0.002870863 -0.006066296 -0.010826289 0.002003954 -0.039117694 -0.024089160 0.004677443 -0.003151628 0.002066803 0.001283962 -0.007022180 -0.008633305 0.000971458 0.002195809 -0.002173790 -0.001442931 -0.003785553 -0.000808381 -0.002324395 0.000823881 -0.002345549 -0.001964172 0.001092743 0.000051271 0.000206319 0.001738109 0.002771548 0.000558817 -0.000749896 0.001121731 0.000934422 -0.000592273 0.002848947 -0.006066818 0.002406370 0.001260988 -0.000168220 -0.000917467 0.003141899 -0.005907467 0.001218314 -0.001287492 -0.000465810 0.001970734 -0.000428631 0.000133661 0.001126917 -0.002599089 0.001004306 -0.005167765 -0.001985544 0.000802790 0.004707321 -0.004264793 0.000952776 0.064366762 0.010614194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.076754960614 -840.076793941585 -0.000038980971 -840.076793369129 0.000000572456 -840.076794203703 -0.000000834574 -840.076794261953 -0.000000058249 -840.076794285427 -0.000000023474 -840.076794286035 -0.000000000608 -840.076794286147 -0.000000000112 -840.076794286134 0.000000000013 -840.076794286 9 8.359040172360e+02 -4.611622108955e+03 1.608593034006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.805472 -18.762750 -14.019719 -14.017755 -10.033389 -9.961998 -9.942330 -9.942105 -9.929660 -9.929015 -9.921173 -9.912577 -9.909559 -9.902495 -9.899828 -9.898739 -9.891501 -9.890125 -9.887871 -1.011322 -0.928481 -0.868153 -0.863289 -0.777475 -0.752664 -0.701044 -0.685929 -0.674741 -0.664687 -0.645060 -0.601099 -0.596984 -0.566806 -0.543429 -0.533388 -0.512938 -0.482407 -0.473781 -0.460421 -0.438951 -0.428647 -0.424856 -0.422165 -0.412984 -0.402651 -0.396994 -0.388055 -0.383436 -0.375880 -0.370782 -0.363802 -0.356801 -0.343721 -0.343223 -0.340259 -0.324673 -0.322013 -0.318185 -0.305764 -0.300377 -0.284017 -0.270486 -0.246531 -0.234277 -0.231817 -0.221396 -0.172160 -0.159096 -0.082659 -0.038427 -0.019776 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85939 0.95202 0.89306 1.13643 1.03850 1.27309 0.37504 0.26351 0.51579 1.13250 0.85923 0.96608 0.87600 1.10877 1.21476 1.06102 0.29653 0.39769 0.41413 1.15906 0.83125 0.80533 0.70323 0.93419 1.00769 1.15831 0.06742 0.15545 0.34563 1.15907 0.83114 0.81378 0.77766 0.95292 1.02419 1.15565 0.10675 0.22855 0.46925 1.17442 0.81408 0.76719 0.30650 0.87453 0.87538 0.81542 -0.12520 -0.05880 0.10605 1.17439 0.81405 0.76324 0.33559 0.83578 0.89732 0.83506 -0.10956 -0.09390 0.05937 1.17425 0.81404 0.73745 0.58511 0.89545 0.90324 0.85524 0.13718 0.23703 0.26179 1.17442 0.81393 0.76573 0.35595 0.85481 0.92803 0.77535 -0.07471 -0.07808 0.17266 1.17430 0.81415 0.74431 0.53687 0.93308 0.86962 0.83643 0.12774 0.11902 0.23158 1.17429 0.81413 0.74449 0.53839 0.92860 0.88222 0.83166 0.14384 0.15677 0.21852 1.17423 0.81397 0.74273 0.46165 0.91492 0.86865 0.86062 -0.10453 -0.04233 0.25862 1.17442 0.81409 0.75361 0.54020 0.91577 0.88648 0.80087 -0.04411 0.16929 0.21224 1.17431 0.81410 0.74990 0.52179 0.94434 0.89582 0.79703 0.13325 0.09288 0.24862 1.17426 0.81439 0.73336 0.70324 0.79321 0.94151 0.94969 0.10803 0.20839 0.21676 1.17426 0.81439 0.73328 0.70519 0.95765 0.81934 0.90820 0.22483 0.12250 0.18697 1.17441 0.81400 0.75649 0.56184 0.93139 0.93564 0.73492 0.13407 0.04198 0.21673 1.17445 0.81410 0.75912 0.53539 0.91805 0.93618 0.73789 -0.03869 0.14705 0.23483 1.17436 0.81420 0.74904 0.52797 0.92595 0.90863 0.78872 0.10951 0.00958 0.25352 1.17463 0.81383 0.80247 0.24203 0.78570 0.91569 0.74035 0.07424 0.12953 0.17940 0.51610 0.23131 0.46926 0.16472 0.51805 0.24407 0.51589 0.21752 0.51696 0.26551 0.51419 0.21137 0.51107 0.25659 0.51350 0.27092 0.51096 0.25639 0.51105 0.25546 0.51078 0.25325 0.51353 0.27004 0.51249 0.21518 0.51601 0.25740 0.51541 0.25328 0.47256 0.14487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.439190 -0.326708 -0.167564 -0.518966 0.450417 0.488664 -0.600768 0.311917 -0.387104 -0.432926 0.051479 -0.222857 -0.372036 -0.642839 -0.646607 -0.301485 -0.218385 -0.261484 0.142134 0.252582 0.366014 0.237884 0.266591 0.217531 0.274437 0.232336 0.215583 0.232653 0.233495 0.235971 0.216431 0.272331 0.226583 0.231311 0.382573 0.00000 9.99020332e-01 1.16670725e-01 3.54911254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5393 0.2965 0.9021 2.7110 -86.1436 -100.7361 -115.6317 3.0688 2.8678 3.2381 14.6935 0.1010 -14.7946 3.0688 2.8678 3.2381 67.9070 8.5919 -17.8167 -38.3203 27.3180 13.4368 -4.9296 3.3714 -5.9402 23.1637 -6228.0861 -1480.2269 -386.2683 78.1735 68.1568 -103.0163 -82.4608 41.1737 -69.6775 -1235.4999 -1297.1027 -328.3900 -1.3800 7.1948 -6.7114 0 -840.0767943 7.455E-9 1.769E-5 10.9242844,0.0751147,-10.999399,2.2815419,2.1321269,2.4074411 C01 [X(C15H16N2O2)] 0.9990203 0.1166707 0.3549113 @ 0.000030010 0.000005164 0.000004920 0.000040853 0.000010291 0.000005639 0.000019332 0.000015038 0.000029517 -0.000065546 0.000042912 -0.000019652 0.000023032 -0.000000837 -0.000014676 0.000083327 -0.000004405 0.000029214 -0.000038616 -0.000010412 0.000014203 0.000009237 0.000000855 0.000022470 -0.000013356 -0.000017568 -0.000001183 -0.000013993 0.000007641 -0.000025402 0.000024649 0.000016003 -0.000000128 0.000002539 0.000000389 0.000000509 -0.000005565 -0.000007332 -0.000004604 -0.000010797 -0.000004385 0.000002467 -0.000014748 -0.000014358 -0.000018172 -0.000010455 -0.000031958 0.000001238 0.000020138 -0.000006021 -0.000003510 -0.000017738 0.000021163 -0.000004310 -0.000056497 -0.000016071 -0.000001415 0.000014085 0.000015085 -0.000003954 -0.000005985 -0.000019706 -0.000018757 -0.000003671 0.000003731 -0.000005759 -0.000006382 0.000000532 0.000009683 0.000002750 0.000000991 -0.000004448 0.000002373 0.000000536 -0.000003833 0.000008032 -0.000003019 0.000001237 0.000002303 0.000003739 -0.000006674 0.000002209 0.000000441 -0.000000462 -0.000012772 -0.000004232 0.000008221 0.000001181 0.000000750 0.000005499 -0.000001243 -0.000002513 0.000006108 0.000002965 0.000002833 -0.000000074 -0.000004407 -0.000002208 -0.000003007 0.000000491 -0.000005938 -0.000001528 -0.000007735 0.000002868 0.000000624 240.17269999999985 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000199290 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3461.inp" -scrdir="/scratch/" chk=000199290-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 000199290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000144 0.000041 0.077402 0.025552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.973357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1327.0483013757 222 520 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311136 0.000000 8.688243 6.485381 0.000000 4.274124 2.678202 4.878092 0.000000 7.805106 5.712759 1.399928 3.747806 0.000000 5.676586 3.908435 3.758510 1.425418 2.479245 0.000000 6.404347 4.340847 2.460175 2.419759 1.427821 1.416560 0.000000 3.756090 2.964453 6.152730 1.388119 4.970010 2.540706 3.704072 0.000000 8.466491 6.534369 2.466841 4.258523 1.432643 2.836051 2.451425 5.290224 0.000000 6.565397 5.039285 4.272574 2.500452 2.872686 1.420490 2.459358 3.152097 2.465643 0.000000 2.409892 2.446395 7.287028 2.455064 6.196831 3.820635 4.843370 1.451140 6.635630 4.518576 0.000000 7.913811 6.235744 3.744780 3.763301 2.459765 2.433517 2.806395 4.537027 1.407597 1.411098 5.915626 0.000000 4.874751 4.386962 6.638292 2.474399 5.372948 3.070655 4.327275 1.432150 5.398710 3.158213 2.466886 4.445476 0.000000 10.109688 7.908475 1.467253 6.201299 2.482674 4.961741 3.800748 7.439133 2.873250 5.166853 8.640950 4.280753 7.787038 0.000000 8.390443 6.148275 1.467144 5.073393 2.484915 4.286808 2.870584 6.369638 3.808326 5.164502 7.304075 4.944165 7.062206 2.540031 0.000000 2.751912 3.700145 8.581095 3.751884 7.445375 5.021809 6.133387 2.489487 7.761590 5.502885 1.425523 6.904995 2.825926 9.904974 8.641421 0.000000 5.023837 5.160332 8.023549 3.747196 6.764403 4.467515 5.719646 2.465949 6.732283 4.456011 2.828243 5.700118 1.401420 9.158929 8.417930 2.430069 0.000000 4.151707 4.901509 8.917817 4.265572 7.703285 5.296923 6.513887 2.877749 7.818911 5.493355 2.464258 6.829922 2.461615 10.149788 9.146819 1.400647 1.422536 0.000000 1.402848 1.274923 7.337586 2.880195 6.417101 4.281091 5.016230 2.530086 7.074596 5.226458 1.464420 6.556412 3.816591 8.750104 7.124474 2.499491 4.291995 3.793056 0.000000 6.042948 3.887897 2.716043 2.593248 2.196372 2.159548 1.093800 3.879182 3.453207 3.436673 4.785914 3.899714 4.719326 4.177228 2.521561 6.126461 6.053660 6.676390 4.712403 0.000000 3.777462 1.810976 4.963278 1.036152 4.027983 2.110503 2.635859 2.038501 4.777320 3.337287 2.545439 4.487804 3.354572 6.360072 4.898654 3.963229 4.500987 4.762356 2.396772 2.436829 0.000000 9.549903 7.591843 2.725845 5.351177 2.200871 3.928550 3.452238 6.365939 1.092804 3.443993 7.721684 2.163880 6.397132 2.528872 4.186973 8.828049 7.695782 8.832669 8.160237 4.375452 5.851764 0.000000 6.375821 5.186321 5.363229 2.769284 3.963653 2.192375 3.453403 2.965053 3.450662 1.092651 4.246076 2.179395 2.716540 6.227647 6.229160 5.025862 3.832273 4.872553 5.136293 4.340866 3.676913 4.336089 0.000000 8.681421 7.140246 4.625164 4.658948 3.447344 3.426541 3.902659 5.252846 2.162195 2.167003 6.620144 1.096347 4.952275 4.907478 5.918532 7.480822 6.065460 7.258015 7.365079 4.996017 5.438256 2.472799 2.498524 0.000000 5.862148 5.076444 6.083570 2.721908 4.795761 2.778081 3.973233 2.183682 4.646290 2.565332 3.459176 3.668870 1.092190 7.110771 6.678161 3.917286 2.163179 3.446690 4.704167 4.548254 3.728780 5.577347 2.225546 4.112495 0.000000 10.568565 8.453801 2.143929 6.493981 2.819453 5.188805 4.169499 7.618438 2.859653 5.214301 8.908671 4.200774 7.767383 1.109474 3.291011 10.088364 9.090321 10.185791 9.182862 4.665987 6.803207 2.316877 6.236747 4.692362 6.976427 0.000000 10.712918 8.467045 2.107299 6.985142 3.388749 5.839396 4.567397 8.254756 3.958926 6.183329 9.388645 5.364647 8.678942 1.101516 2.575527 10.682805 10.051494 10.994521 9.387414 4.727283 7.032838 3.616851 7.258424 6.008986 8.044040 1.786485 0.000000 10.364839 8.162542 2.144722 6.471846 2.823099 5.189290 4.172825 7.724162 2.870596 5.211379 8.923059 4.203703 8.086337 1.109702 3.278412 10.196725 9.463396 10.450951 9.014789 4.676166 6.632327 2.335497 6.212511 4.689040 7.415724 1.793190 1.787332 0.000000 8.039257 5.903198 2.144367 4.837056 2.829297 4.212821 2.868116 6.020125 4.185189 5.221846 6.918132 5.179959 6.669779 3.285857 1.109646 8.194484 7.965715 8.671170 6.793273 2.311338 4.685627 4.685322 6.250578 6.195652 6.319315 3.772695 3.346117 4.165852 0.000000 7.764025 5.474428 2.143861 4.793147 2.818551 4.195535 2.860012 6.138212 4.172577 5.196256 6.924618 5.158821 7.020424 3.283728 1.109616 8.314390 8.370730 8.965116 6.557185 2.329826 4.424652 4.675673 6.202639 6.168138 6.781349 4.171040 3.354292 3.753567 1.793035 0.000000 9.380747 7.131093 2.107737 6.172941 3.390453 5.371701 3.955871 7.466541 4.574460 6.181801 8.380852 5.824442 8.144478 2.576214 1.101460 9.718760 9.495245 10.230997 8.149199 3.609765 5.967697 4.737264 7.259425 6.731054 7.730434 3.360486 2.134631 3.340797 1.786681 1.787097 0.000000 2.339216 3.953509 9.436769 4.616013 8.352451 5.955789 6.999793 3.466959 8.739940 6.507117 2.164026 7.916257 3.919078 10.796624 9.390657 1.093426 3.431843 2.173908 2.679785 6.889304 4.640903 9.816164 6.036371 8.506407 5.010319 11.036579 11.534018 11.084837 8.935670 8.983955 10.449689 0.000000 6.089983 6.237688 8.537995 4.627755 7.267058 5.128257 6.364820 3.450618 7.076271 4.893707 3.924264 5.985242 2.156836 9.570912 9.041617 3.424090 1.096301 2.184919 5.387698 6.793070 5.464572 7.957113 4.212458 6.196887 2.474962 9.382189 10.494083 9.879543 8.576627 9.098384 10.096830 4.342468 0.000000 4.779124 5.849437 9.984781 5.359686 8.764930 6.371309 7.594798 3.971829 8.832827 6.493282 3.456840 7.799124 3.450567 11.200360 10.217969 2.172522 2.191836 1.094126 4.670891 7.756290 5.838553 9.825135 5.805748 8.152324 4.346159 11.198984 12.051843 11.504427 9.714346 10.048678 11.297683 2.517788 2.523415 0.000000 0.994364 2.337457 8.811764 4.748262 8.043826 6.099106 6.661359 4.474494 8.809674 7.083376 3.247737 8.374969 5.702033 10.239324 8.388147 3.739706 5.964297 5.140303 1.953059 6.188383 4.067221 9.876411 6.992350 9.191310 6.636403 10.786501 10.767815 10.481353 8.081043 7.666822 9.322346 3.306275 7.041690 5.769434 0.000000 C15H16N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:14,15,18,17,12,10,9,16,13,7,6,5,11,8,19,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:35OO1NNC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s4;s5;s6;s8;s9s10;s8;s3;s3;s11;s13;s16s17;s1s2s11;s7;s4;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7280827 0.1829218 0.1534800 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= 10731 NPrTT= 55062 LenC2= 9299 LenP2D= 29944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.741059358715 -839.857620252911 -0.116560894196 -839.971603455638 -0.113983202727 -839.086412883023 0.885190572615 -839.983796433942 -0.897383550920 -840.074427954634 -0.090631520691 -840.076369064979 -0.001941110345 -840.076750209542 -0.000381144564 -840.076804561845 -0.000054352303 -840.076829876647 -0.000025314802 -840.076760910344 0.000068966303 -840.076760802482 0.000000107862 -840.076761113025 -0.000000310543 -840.076761439208 -0.000000326183 -840.076761461125 -0.000000021917 -840.076761462219 -0.000000001094 -840.076761462376 -0.000000000157 -840.076761462388 -0.000000000012 -840.076761462 18 8.359043008565e+02 -4.611623021101e+03 1.608593657407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922974. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 8.56D+02 1.45D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.87D+02 2.90D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 8.24D-01 1.24D-01. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.31D-04 2.38D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.31D-08 2.04D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.34D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.63D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.393 6.058 205.518 -4.519 0.643 99.934 575.162 15.415 430.784 -10.349 0.370 166.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2523S Thu Nov 2 16:58:57 2017 -18.80547 -18.76275 -14.01970 -14.01775 -10.03338 -9.96199 -9.94233 -9.94210 -9.92966 -9.92901 -9.92116 -9.91256 -9.90954 -9.90248 -9.89982 -9.89874 -9.89150 -9.89012 -9.88787 -1.01132 -0.92848 -0.86815 -0.86328 -0.77747 -0.75266 -0.70104 -0.68592 -0.67474 -0.66468 -0.64506 -0.60110 -0.59698 -0.56680 -0.54343 -0.53339 -0.51293 -0.48240 -0.47378 -0.46042 -0.43895 -0.42864 -0.42485 -0.42216 -0.41298 -0.40265 -0.39699 -0.38805 -0.38343 -0.37588 -0.37078 -0.36380 -0.35680 -0.34372 -0.34322 -0.34025 -0.32467 -0.32201 -0.31818 -0.30576 -0.30037 -0.28401 -0.27048 -0.24653 -0.23427 -0.23181 -0.22140 -0.17216 -0.15909 -0.08265 -0.03842 -0.01977 -0.00084 0.00760 0.04385 0.07077 0.08156 0.09443 0.09522 0.10090 0.10971 0.12084 0.12344 0.13360 0.13733 0.13933 0.14145 0.14170 0.15316 0.15831 0.16162 0.17250 0.17340 0.18405 0.19007 0.20130 0.20708 0.21581 0.21873 0.22635 0.22982 0.23923 0.25034 0.25805 0.26951 0.27349 0.27840 0.28394 0.29021 0.29702 0.30165 0.31651 0.32554 0.32854 0.33099 0.34231 0.34875 0.35104 0.35805 0.36094 0.36673 0.37137 0.37391 0.37802 0.38886 0.39281 0.39345 0.40279 0.40878 0.41607 0.41775 0.41857 0.42801 0.43266 0.43394 0.43978 0.44627 0.45746 0.46960 0.48084 0.48603 0.49979 0.52046 0.52839 0.53735 0.54233 0.56142 0.58992 0.60092 0.60861 0.61775 0.62759 0.63524 0.64199 0.65005 0.66205 0.67994 0.68105 0.69961 0.70576 0.71979 0.74106 0.75372 0.77429 0.79474 0.83003 0.83803 0.86885 0.90485 0.90864 0.92023 0.93641 0.95265 0.95698 0.96985 0.97745 0.99381 0.99835 1.02483 1.03609 1.04949 1.05565 1.06492 1.09096 1.09607 1.10214 1.12441 1.12942 1.14299 1.15852 1.18647 1.21212 1.23349 1.26003 1.28161 1.33389 1.34561 1.35433 1.47995 1.48535 1.52760 1.57365 1.62183 1.72506 22.26890 22.33154 22.49240 22.52675 22.56672 22.57078 22.57491 22.59115 22.59411 22.66273 22.67626 22.68994 22.73055 22.77646 22.79338 31.55182 31.56717 41.46887 41.54915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.439216 -0.326721 -0.167522 -0.519046 0.450397 0.488848 -0.600635 0.312118 -0.387283 -0.433167 0.051546 -0.222743 -0.372113 -0.642785 -0.646628 -0.301525 -0.218491 -0.261438 0.142134 0.252519 0.366012 0.237918 0.266642 0.217478 0.274474 0.232325 0.215562 0.232653 0.233493 0.235968 0.216434 0.272327 0.226603 0.231288 0.382574 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 O O N N C C C C C C C C C C C C C C C -0.056641 -0.326721 -0.167522 -0.153034 0.450397 0.488848 -0.348117 0.312118 -0.149364 -0.166525 0.051546 -0.005265 -0.097639 0.037755 0.039267 -0.029198 0.008112 -0.030150 0.142134 0.00000 9.96976561e-01 1.67503768e-01 3.39784793e-01 3.21392949e+02 6.05830968e+00 2.05518310e+02 -4.51882621e+00 6.42798637e-01 9.99343434e+01 -9.5974 -5.4763 -3.2687 -0.0005 0.0003 0.0005 24.5676 37.3788 53.8796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4891 37.2527 53.8588 79.2788 92.5060 103.2001 132.1043 145.1885 176.3928 186.6417 200.9030 239.0054 262.5332 281.3659 285.8319 337.4404 381.5832 402.4617 422.6279 453.0662 484.8846 502.2733 519.1035 536.9871 567.1808 581.4293 588.9802 607.1401 651.8948 679.5552 689.1931 719.4942 738.6036 763.1502 769.0470 776.3229 801.0585 815.1090 845.8836 855.2578 882.1851 904.1405 956.5479 969.1516 972.6397 991.4109 996.5658 1005.7028 1041.5548 1056.4733 1099.8811 1109.4068 1109.7218 1113.5078 1159.8770 1166.4670 1177.2993 1188.2076 1221.4055 1252.8388 1268.0813 1317.2269 1324.6595 1338.2633 1365.3294 1385.9232 1398.2667 1428.4799 1432.5725 1444.2921 1457.4292 1463.1744 1467.5276 1474.4330 1492.6622 1502.7004 1510.5588 1526.6470 1577.4028 1580.3727 1615.9868 1621.4737 1641.2033 2934.3703 2943.0368 2998.8489 3001.4856 3092.8072 3103.3072 3128.9302 3131.4729 3155.9584 3159.7736 3167.3055 3174.7350 3178.1758 3182.5963 3280.9441 3533.3538 4.8851 4.2368 3.2779 4.1085 2.3634 6.1551 2.5942 1.8973 3.1499 3.4904 1.6978 3.6525 3.6215 2.7491 5.4568 4.6665 4.0468 6.1938 3.1365 2.9990 4.0847 6.5547 3.1326 3.5924 1.1957 5.7332 4.8649 4.9430 5.0545 3.5592 2.2689 5.2688 2.6315 1.6925 2.5018 1.5594 1.4411 4.0704 1.7043 1.7098 1.3851 4.3045 1.3137 3.9214 1.3986 1.3489 2.6410 5.1689 2.1739 1.5010 1.7499 1.2785 1.2799 1.8043 1.5308 1.5914 1.1086 1.1055 2.0588 1.5638 3.2471 1.9583 1.6267 2.3514 3.2590 6.2581 6.1841 2.4814 1.2350 2.7867 1.3871 1.0417 2.1402 1.0464 1.2375 1.6378 1.3860 3.2767 5.5226 6.7831 3.0239 5.5060 3.4442 1.0368 1.0396 1.0991 1.1031 1.0959 1.0938 1.0875 1.0873 1.0903 1.0900 1.0918 1.0946 1.0961 1.0974 1.0793 1.0640 0.0017 0.0035 0.0056 0.0152 0.0119 0.0386 0.0267 0.0236 0.0577 0.0716 0.0404 0.1229 0.1471 0.1282 0.2627 0.3131 0.3472 0.5911 0.3301 0.3627 0.5658 0.9743 0.4974 0.6103 0.2266 1.1419 0.9943 1.0735 1.2656 0.9684 0.6350 1.6070 0.8458 0.5808 0.8718 0.5537 0.5448 1.5934 0.7185 0.7368 0.6351 2.0732 0.7082 2.1700 0.7796 0.7812 1.5453 3.0802 1.3895 0.9870 1.2473 0.9271 0.9287 1.3181 1.2134 1.2757 0.9053 0.9196 1.8096 1.4461 3.0764 2.0020 1.6817 2.4812 3.5793 7.0822 7.1237 2.9832 1.4933 3.4249 1.7360 1.3140 2.7156 1.3402 1.6245 2.1790 1.8633 4.4995 8.0962 9.9816 4.6525 8.5292 5.4659 5.2600 5.3051 5.8235 5.8549 6.1764 6.2063 6.2730 6.2822 6.3980 6.4122 6.4534 6.5001 6.5228 6.5490 6.8453 7.8268 1.2590 0.8447 0.2605 0.9360 5.6992 0.0082 0.1165 0.8612 0.6574 0.5812 0.5352 1.5479 6.1452 3.2852 1.7089 1.9126 1.1101 6.7799 13.1056 7.6392 0.6619 23.9785 11.9623 0.4112 114.2796 11.7970 9.3653 35.3806 1.3017 55.5081 9.3392 0.2692 9.5978 116.6824 2.7682 25.0027 66.4637 5.9679 26.9439 46.9363 3.2178 3.6500 3.4703 0.1931 2.0553 4.2135 28.9937 314.8988 34.3630 23.7274 30.0264 1.2307 0.5952 168.0932 31.1929 137.8328 0.6586 21.6712 14.9214 13.9055 14.2994 66.8774 29.5723 228.3052 40.7907 7.1813 13.7898 25.3240 11.9079 97.5275 93.1787 0.8294 52.1612 20.8115 49.1567 46.0518 386.8782 60.9514 148.5105 207.4678 230.0120 470.7452 114.4623 111.2984 85.1566 0.4238 93.4756 4.3685 53.2429 14.7895 12.1332 14.6523 7.6610 16.9333 1.7705 11.6762 12.8968 146.5272 63.6136 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.06 0.07 0.09 0.00 0.16 -0.01 0.07 -0.08 0.00 -0.06 0.08 0.00 0.01 0.00 0.00 -0.06 0.08 0.00 -0.01 0.01 -0.02 -0.04 0.01 0.02 -0.02 0.08 0.02 -0.09 0.15 0.01 0.00 0.00 0.03 -0.07 0.15 -0.08 -0.06 -0.06 0.00 0.10 -0.10 -0.02 0.12 -0.20 -0.02 0.02 -0.10 -0.11 -0.04 -0.15 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