Gaussian 09 GINC-KIMIK2027 CBGUSER 000218467 EM64L-G09RevD.01 29-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 254.17939999999987 0 1 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,9,12,7,6,10,11,4,5,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s4s8;s1s5s7;s2s3s5;s3;s8;s9;s5;s12;s12;s16;s17;s18s19;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8486.inp" -scrdir="/scratch/" chk=000218467.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 000218467 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 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 11 6 11 12 6 9 21 10 11 15 7 8 10 9 13 14 16 17 22 23 24 25 26 27 28 29 30 18 31 19 32 20 33 20 34 35 1.213 1.2149 1.4059 1.4495 1.451 1.3872 1.4322 1.0046 1.4573 1.414 1.4902 1.4116 1.4416 1.4386 1.3912 1.4747 1.4751 1.4052 1.4038 1.1076 1.0991 1.0991 1.1022 1.1001 1.1003 1.107 1.1037 1.1027 1.3966 1.0889 1.3968 1.0921 1.3989 1.09 1.3988 1.0906 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 6 6 9 10 10 11 3 3 4 6 6 8 7 7 9 4 4 8 1 1 5 2 2 3 3 3 16 8 8 8 22 22 23 9 9 9 25 25 26 5 5 5 28 28 29 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 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 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 20 20 20 11 12 12 9 21 21 11 15 15 4 7 7 8 10 10 9 13 13 8 14 14 5 7 7 3 5 5 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 118.4467 121.1555 120.3179 107.8173 126.7461 125.4269 126.5406 118.1042 115.3501 128.3495 122.7684 108.8627 107.4241 122.3653 130.2005 107.317 124.9986 127.6843 108.5779 120.2468 131.1752 117.9666 129.2742 112.7586 119.6586 123.3169 117.0243 119.4403 119.4295 121.1302 111.1137 111.8675 111.8668 106.9095 106.9317 107.88 110.786 112.1376 112.0967 106.8047 106.7768 107.9425 109.5574 110.6637 110.472 108.9757 108.6177 108.5085 118.9523 120.8215 120.1935 118.9577 120.3189 120.698 120.4473 119.6103 119.9387 120.4661 119.5207 120.0129 120.0294 119.992 119.9748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 6 6 12 12 6 6 11 11 9 9 21 21 6 6 21 21 11 11 15 15 10 10 15 15 10 10 10 11 11 11 3 3 4 4 6 6 10 10 6 6 8 8 7 7 13 13 7 7 7 9 9 9 4 4 4 8 8 8 3 3 17 17 3 3 16 16 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 34 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 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 4 7 2 5 2 5 16 17 16 17 3 7 3 7 8 14 8 14 1 7 1 7 2 3 2 3 28 29 30 28 29 30 8 10 8 10 9 13 9 13 1 5 1 5 4 14 4 14 22 23 24 22 23 24 25 26 27 25 26 27 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 -175.5469 2.6686 7.6926 -174.092 176.6359 -3.2179 -6.5755 173.5707 49.263 -130.6385 -127.4374 52.6611 178.6935 0.2792 -0.2202 -178.6345 -0.1344 179.8384 178.7974 -1.2298 -178.9182 1.3541 1.9453 -177.7823 -178.6037 1.2443 0.5534 -179.5986 -16.0414 -136.2255 103.5797 164.7263 44.5422 -75.6526 -178.8366 0.1195 -0.3154 178.6406 0.2284 -179.8482 -178.6172 1.3062 178.267 -2.0437 -3.0371 176.6521 -0.0597 179.9715 -179.9804 0.0508 0.3461 119.7485 -119.084 -179.7463 -60.3439 60.8236 179.9806 -60.7924 60.8159 -0.0536 119.1734 -119.2183 -178.4838 3.5911 1.416 -176.5091 178.8541 -2.9658 -1.0457 177.1344 -0.6062 -179.9077 177.3322 -1.9693 -0.1384 179.646 -178.3114 1.473 -0.5524 -179.8361 178.7468 -0.5369 0.932 -179.7842 -178.8513 0.4325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 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= 11325 NPrTT= 58435 LenC2= 10139 LenP2D= 32972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00961 0.01032 0.01065 0.01097 0.01207 0.01232 0.01339 0.01439 0.01477 0.01558 0.01644 0.01757 0.01772 0.01838 0.02024 0.02068 0.02090 0.02104 0.02109 0.02113 0.02119 0.02122 0.02749 0.04291 0.04519 0.07159 0.07263 0.07306 0.07361 0.07510 0.07519 0.14737 0.15511 0.15992 0.15993 0.15997 0.15998 0.15999 0.15999 0.16000 0.16001 0.16005 0.16007 0.16031 0.16071 0.16395 0.21036 0.22008 0.22039 0.23511 0.24018 0.24937 0.24982 0.24997 0.24999 0.25004 0.25022 0.25122 0.25416 0.26871 0.29289 0.32782 0.32872 0.33180 0.33340 0.33447 0.33626 0.33663 0.33701 0.33785 0.33881 0.34395 0.34585 0.34752 0.34829 0.34946 0.34973 0.35179 0.36240 0.36801 0.37481 0.38376 0.38696 0.39778 0.41004 0.41463 0.41737 0.43326 0.44943 0.45332 0.45647 0.45894 0.46144 0.47054 0.47322 0.48353 0.76981 0.98200 RFO step: Lambda=-2.59226604D-06. 1 2 3 0.00161157 0.00000179 0.00000000 0.00000139 0.00000040 0.00000040 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 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 2.39660 2.38587 2.64007 2.70027 2.73912 2.60436 2.68983 1.92612 2.74191 2.67013 2.79977 2.65675 2.74587 2.73478 2.64072 2.85320 2.83540 2.67755 2.67220 2.08171 2.09078 2.09061 2.08280 2.09348 2.09338 2.07809 2.08278 2.08351 2.66972 2.07028 2.66700 2.06487 2.67156 2.06997 2.67341 2.06946 2.06965 2.07497 2.11253 2.09533 1.90371 2.19058 2.18871 2.21961 2.05598 2.00759 2.21893 2.17140 1.89221 1.87928 2.09565 2.30779 1.86268 2.20071 2.21979 1.88688 2.11023 2.28607 2.09787 2.20842 1.97680 2.12480 2.13112 2.02722 2.08066 2.10015 2.10237 1.91516 1.95061 1.95094 1.88450 1.88544 1.87468 1.91276 1.96223 1.96114 1.87345 1.87357 1.87649 1.86719 1.92154 1.92399 1.93238 1.92901 1.89005 2.08853 2.09194 2.10200 2.08433 2.08914 2.10950 2.09745 2.08778 2.09776 2.10364 2.08513 2.09442 2.08985 2.09655 2.09672 -3.06790 0.03032 0.10228 -3.08269 3.11476 -0.03712 -0.05512 3.07618 0.92561 -2.21083 -2.18707 0.95968 3.10816 0.00428 -0.01371 -3.11759 -0.00185 3.13682 3.12004 -0.02447 -3.14094 0.01516 -0.00013 -3.12722 -3.13672 0.01520 0.00564 -3.12562 -0.02169 -2.12255 2.07651 3.11921 1.01834 -1.06578 -3.11014 0.00229 -0.00499 3.10744 0.00380 -3.14006 -3.10371 0.03562 3.13356 -0.02364 -0.04556 3.08042 -0.00123 -3.13950 -3.14052 0.00439 -0.01341 2.07655 -2.10476 3.12546 -1.06777 1.03410 3.13117 -1.07007 1.04978 -0.01409 2.06785 -2.09548 -3.11585 0.06618 0.02058 -3.08057 3.12653 -0.03712 -0.00985 3.10969 -0.01393 -3.13480 3.08698 -0.03388 -0.00758 3.13358 -3.12685 0.01431 -0.00328 -3.13282 3.11747 -0.01207 0.01415 -3.13950 -3.12701 0.00252 0.00021 0.00045 -0.00032 0.00019 -0.00021 -0.00001 -0.00008 0.00010 0.00056 -0.00021 0.00002 0.00000 0.00001 -0.00015 0.00011 0.00012 0.00009 0.00008 0.00004 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00003 0.00008 0.00002 0.00003 0.00002 0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00002 0.00001 0.00004 -0.00030 0.00026 -0.00020 0.00019 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00010 -0.00006 0.00001 -0.00009 0.00007 -0.00017 0.00028 -0.00011 -0.00006 0.00014 -0.00008 0.00002 0.00006 -0.00008 -0.00002 -0.00004 -0.00005 0.00004 0.00006 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00008 0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00006 -0.00004 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00006 0.00010 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00010 0.00006 -0.00014 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00029 -0.00012 -0.00014 -0.00008 -0.00001 -0.00009 0.00005 0.00004 -0.00017 0.00002 0.00000 -0.00003 -0.00009 0.00005 0.00011 0.00010 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00007 0.00004 -0.00005 -0.00001 0.00006 -0.00011 0.00012 -0.00002 0.00000 -0.00016 0.00015 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00012 0.00010 0.00010 -0.00013 0.00004 -0.00004 0.00008 -0.00004 -0.00012 -0.00008 -0.00013 0.00016 0.00015 0.00003 -0.00006 -0.00006 -0.00007 0.00010 0.00010 0.00001 -0.00002 -0.00016 0.00002 0.00039 -0.00021 -0.00002 0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00010 -0.00037 -0.00002 -0.00029 -0.00021 0.00052 -0.00028 0.00044 -0.00002 0.00023 0.00006 0.00031 0.00006 0.00029 -0.00012 0.00011 -0.00011 -0.00016 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-0.00097 -0.00075 0.00120 0.00142 0.00135 0.00138 -0.00078 -0.00075 -0.00245 -0.00282 -0.00026 -0.00063 -0.00034 -0.00055 0.00030 0.00009 -0.00011 0.00007 -0.00075 -0.00057 0.00288 -0.00019 0.00232 -0.00076 -0.00092 -0.00094 -0.00037 -0.00039 0.00213 0.00269 0.00262 0.00163 0.00219 0.00212 0.00080 -0.00045 0.00097 -0.00028 -0.00102 -0.00069 0.00043 0.00076 -0.00241 0.00089 -0.00401 -0.00072 0.00069 0.00049 0.00035 0.00015 -0.00228 -0.00227 -0.00270 -0.00188 -0.00188 -0.00230 -0.00123 -0.00103 -0.00134 -0.00100 -0.00081 -0.00112 -0.00053 -0.00092 -0.00015 -0.00054 0.00075 0.00101 0.00037 0.00063 -0.00014 -0.00015 0.00026 0.00025 -0.00030 -0.00028 -0.00057 -0.00055 0.00020 0.00023 0.00021 0.00024 0.00002 -0.00001 0.00000 -0.00003 2.39666 2.38619 2.63947 2.70103 2.73861 2.60435 2.68972 1.92634 2.74380 2.66977 2.79965 2.65667 2.74604 2.73445 2.64088 2.85360 2.83572 2.67779 2.67233 2.08166 2.09090 2.09068 2.08282 2.09357 2.09347 2.07806 2.08292 2.08339 2.66972 2.07040 2.66702 2.06493 2.67175 2.07002 2.67350 2.06952 2.06970 2.07487 2.11313 2.09477 1.90390 2.19045 2.18864 2.22006 2.05471 2.00842 2.21832 2.17213 1.89209 1.87938 2.09562 2.30766 1.86257 2.20116 2.21945 1.88682 2.10990 2.28646 2.09736 2.20952 1.97623 2.12457 2.13179 2.02677 2.08089 2.10034 2.10195 1.91523 1.95038 1.95070 1.88458 1.88585 1.87460 1.91279 1.96217 1.96085 1.87363 1.87379 1.87645 1.86781 1.92167 1.92379 1.93155 1.92920 1.89015 2.08881 2.09181 2.10186 2.08456 2.08901 2.10941 2.09745 2.08763 2.09791 2.10372 2.08496 2.09451 2.08967 2.09665 2.09680 -3.06887 0.02957 0.10348 -3.08127 3.11611 -0.03573 -0.05590 3.07544 0.92317 -2.21365 -2.18732 0.95905 3.10782 0.00373 -0.01341 -3.11750 -0.00196 3.13689 3.11929 -0.02504 -3.13805 0.01497 0.00218 -3.12798 -3.13764 0.01425 0.00528 -3.12601 -0.01956 -2.11986 2.07913 3.12084 1.02054 -1.06366 -3.10934 0.00184 -0.00402 3.10716 0.00278 -3.14075 -3.10327 0.03638 3.13115 -0.02276 -0.04958 3.07971 -0.00053 -3.13901 -3.14016 0.00455 -0.01569 2.07427 -2.10746 3.12358 -1.06965 1.03180 3.12995 -1.07110 1.04845 -0.01510 2.06704 -2.09660 -3.11638 0.06526 0.02043 -3.08111 3.12728 -0.03611 -0.00948 3.11032 -0.01407 -3.13495 3.08724 -0.03364 -0.00788 3.13330 -3.12742 0.01377 -0.00308 -3.13259 3.11767 -0.01184 0.01417 -3.13951 -3.12702 0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000088 0.006364 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.927525e-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 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 10 11 6 11 12 6 9 21 10 11 15 7 8 10 9 13 14 16 17 22 23 24 25 26 27 28 29 30 18 31 19 32 20 33 20 34 35 1.2682 1.2625 1.3971 1.4289 1.4495 1.3782 1.4234 1.0193 1.451 1.413 1.4816 1.4059 1.453 1.4472 1.3974 1.5099 1.5004 1.4169 1.4141 1.1016 1.1064 1.1063 1.1022 1.1078 1.1078 1.0997 1.1022 1.1025 1.4128 1.0955 1.4113 1.0927 1.4137 1.0954 1.4147 1.0951 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 6 6 11 6 6 9 10 10 11 3 3 4 6 6 8 7 7 9 4 4 8 1 1 5 2 2 3 3 3 16 8 8 8 22 22 23 9 9 9 25 25 26 5 5 5 28 28 29 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 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 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 20 20 20 11 12 12 9 21 21 11 15 15 4 7 7 8 10 10 9 13 13 8 14 14 5 7 7 3 5 5 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 118.8869 121.0391 120.0538 109.0748 125.5108 125.4039 127.1744 117.799 115.0265 127.1351 124.4119 108.4156 107.6746 120.0716 132.2266 106.7237 126.0914 127.1848 108.1105 120.907 130.9822 120.1989 126.5331 113.2621 121.7419 122.1041 116.1512 119.2129 120.3296 120.4569 109.7303 111.7615 111.7806 107.9736 108.0278 107.4111 109.593 112.4274 112.3649 107.341 107.3477 107.5152 106.9824 110.0962 110.2367 110.7169 110.5239 108.2922 119.664 119.8595 120.4355 119.4231 119.6989 120.8657 120.1753 119.6211 120.1929 120.5294 119.4691 120.0015 119.7393 120.1236 120.1335 -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 = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 6 6 12 12 6 6 11 11 9 9 21 21 6 6 21 21 11 11 15 15 10 10 15 15 10 10 10 11 11 11 3 3 4 4 6 6 10 10 6 6 8 8 7 7 13 13 7 7 7 9 9 9 4 4 4 8 8 8 3 3 17 17 3 3 16 16 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 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 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 4 7 2 5 2 5 16 17 16 17 3 7 3 7 8 14 8 14 1 7 1 7 2 3 2 3 28 29 30 28 29 30 8 10 8 10 9 13 9 13 1 5 1 5 4 14 4 14 22 23 24 22 23 24 25 26 27 25 26 27 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 -175.7776 1.7372 5.86 -176.6252 178.4627 -2.1267 -3.1583 176.2522 53.0338 -126.6712 -125.3096 54.9854 178.0843 0.2451 -0.7855 -178.6247 -0.1062 179.7266 178.7651 -1.4021 -179.9624 0.8688 -0.0077 -179.1765 -179.721 0.8708 0.3233 -179.0849 -1.2425 -121.6134 118.9751 178.7176 58.3467 -61.0647 -178.1978 0.1313 -0.2858 178.0433 0.2179 -179.9122 -177.8292 2.0407 179.5396 -1.3545 -2.6106 176.4953 -0.0702 -179.8802 -179.9383 0.2518 -0.7681 118.9775 -120.5939 179.0755 -61.1789 59.2497 179.4031 -61.3106 60.1482 -0.8074 118.4788 -120.0623 -178.5253 3.7917 1.1794 -176.5036 179.1372 -2.1268 -0.5641 178.1719 -0.7984 -179.6109 176.871 -1.9415 -0.4345 179.541 -179.1554 0.8201 -0.1879 -179.4973 178.6177 -0.6916 0.8107 -179.88 -179.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,9,12,7,6,10,11,4,5,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s4s8;s1s5s7;s2s3s5;s3;s8;s9;s5;s12;s12;s16;s17;s18s19;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.607573 0.000000 4.150395 2.306414 0.000000 4.674525 4.804227 2.514122 0.000000 2.291946 2.315657 2.441848 4.133934 0.000000 3.649037 3.556385 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7.554109 8.375447 8.831077 9.197567 5.404160 0.000000 3.971617 7.442379 5.695565 4.210394 5.462652 4.382124 3.362993 2.177704 2.972444 4.072668 6.190807 6.799663 1.106392 3.345373 6.505016 6.943025 7.972193 8.212167 9.096745 9.206237 5.079203 1.786000 0.000000 3.975185 7.412855 5.692215 4.205417 5.444892 4.387367 3.371914 2.177873 2.961431 4.072027 6.170472 6.815353 1.106302 3.325038 6.478691 7.223938 7.764193 8.463740 8.930387 9.244461 5.065224 1.786541 1.783400 0.000000 5.855513 7.996468 5.780258 3.445544 6.569963 4.417179 4.152017 2.786568 2.138965 5.438021 6.783792 6.425891 2.892808 1.102169 7.911255 6.357065 7.463405 7.332384 8.310809 8.253062 3.872781 3.994258 2.771304 2.738204 0.000000 6.470578 7.644998 5.319007 2.895546 6.642893 4.125571 4.363657 3.354795 2.178729 5.774733 6.533616 5.625102 4.043088 1.107822 8.079890 5.213261 6.725456 6.011799 7.361103 7.046760 2.940891 5.081347 3.857356 4.233584 1.780423 0.000000 6.467779 7.598680 5.301862 2.886907 6.615849 4.123093 4.366473 3.361781 2.177920 5.766926 6.499240 5.628895 4.055720 1.107771 8.045009 5.569437 6.459917 6.338229 7.136810 7.081068 2.914268 5.088651 4.266742 3.856983 1.780459 1.786926 0.000000 2.230841 3.801329 4.497816 5.976165 2.087124 4.672311 3.923965 5.103346 6.203515 2.490388 3.346661 5.802504 5.458083 7.661627 1.099677 6.772539 6.372405 8.070489 7.733573 8.495421 6.808511 4.685478 6.159113 6.143376 7.879173 8.250062 8.226900 0.000000 3.560051 2.676011 4.053542 6.059102 2.128840 4.691971 4.424600 5.799856 6.636362 3.247713 2.713209 5.076206 6.495960 8.129924 1.102161 5.971745 5.571575 7.141288 6.803300 7.508206 6.714770 5.912907 7.105185 7.293461 8.547621 8.546690 8.689234 1.811507 0.000000 3.533663 2.710631 4.078680 6.039295 2.130897 4.692835 4.408178 5.758239 6.595725 3.233215 2.735454 5.136415 6.439556 8.078788 1.102546 6.324357 5.326087 7.463140 6.635783 7.601281 6.694474 5.856131 7.267016 7.011194 8.484684 8.683411 8.455097 1.809713 1.786943 0.000000 6.096997 4.361911 2.689269 2.873316 4.712982 2.906587 4.076807 4.659072 4.050288 4.927168 3.810315 2.180250 6.069019 4.890220 5.977499 1.095544 3.446466 2.182698 3.920220 3.444524 2.582675 6.516241 6.271772 6.790479 5.834954 4.626879 5.299640 6.668073 5.953258 6.513694 0.000000 6.258603 2.656189 2.704587 4.509511 4.170033 3.842346 4.894155 5.987112 5.776790 5.099264 2.919932 2.173607 7.365900 6.909449 4.967097 3.443594 1.092681 3.925492 2.183587 3.448079 4.392418 7.498484 8.141845 7.758372 7.797227 7.285660 6.835951 5.936745 5.236482 4.685973 4.342703 0.000000 8.514281 5.863163 4.643997 4.818498 6.884811 5.117201 6.432520 6.930223 6.050276 7.296561 5.714975 3.437800 8.371740 6.524473 8.045990 2.173818 3.928276 1.095379 3.440957 2.180840 4.078662 8.917059 8.559778 8.966060 7.577424 6.084229 6.633161 8.877743 7.930008 8.395032 2.509348 5.020681 0.000000 8.630702 4.713984 4.651485 5.955744 6.518232 5.707806 6.985554 7.896965 7.336133 7.413922 5.154356 3.430621 9.367566 8.170204 7.314095 3.920690 2.170657 3.439324 1.095113 2.179449 5.426601 9.667574 10.023904 9.736335 9.196130 8.308846 7.940852 8.332532 7.389151 7.058201 5.015063 2.510718 4.347446 0.000000 9.553426 6.000380 5.369171 6.076172 7.590249 6.191604 7.587582 8.275519 7.445427 8.287639 6.224013 3.919880 9.782666 8.007810 8.584135 3.442439 3.445012 2.179961 2.180949 1.095214 5.301730 10.255190 10.198410 10.242043 9.101431 7.808079 7.849715 9.559431 8.515767 8.615564 4.350368 4.353094 2.514284 2.512103 0.000000 0.4865214 0.2810018 0.1867254 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= 225 225 225 225 225 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 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= 11325 NPrTT= 58435 LenC2= 10135 LenP2D= 32901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.710352775261 -893.260425805679 0.449926969583 -894.035562574167 -0.775136768489 -894.150144138770 -0.114581564602 -894.178935970642 -0.028791831873 -894.184940852377 -0.006004881735 -894.185892487679 -0.000951635301 -894.185933487793 -0.000041000114 -894.185938160464 -0.000004672672 -894.185937565738 0.000000594727 -894.185937113684 0.000000452053 -894.185937998509 -0.000000884825 -894.185938131522 -0.000000133014 -894.185938163022 -0.000000031499 -894.185938168276 -0.000000005254 -894.185938168361 -0.000000000086 -894.185938168421 -0.000000000059 -894.185938168416 0.000000000004 -894.185938168 18 8.905386846907e+02 -5.127384956055e+03 1.820927981223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16207475e+00 1.98660898e+00 -3.37674499e-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 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 0.076241586 -0.020082135 -0.003741066 -0.045131311 -0.050780899 0.007008587 0.010674650 0.007081675 -0.002536597 0.020995484 -0.016942390 -0.000679843 -0.007199665 -0.001590317 -0.000834423 -0.002477407 -0.008321112 -0.000350377 -0.008231638 0.008958197 -0.000492339 -0.014287988 -0.000661303 0.000628513 -0.007178117 -0.009722331 0.000935742 -0.068858762 0.010165829 0.003198746 0.036514970 0.046245513 -0.005514456 0.016477000 -0.007235771 0.003672781 0.020714115 -0.004033340 -0.000601006 0.005529782 0.011230359 -0.000515579 0.002497600 -0.000698987 -0.002713173 0.005373322 0.001115572 -0.002652207 0.002904119 -0.005448078 0.006115825 -0.004495241 0.007514760 -0.007815473 -0.006466020 -0.004194455 0.007623089 -0.010788762 0.003393818 -0.000839016 -0.011446949 0.005736879 0.000528136 -0.002988057 0.002843408 0.000042948 0.002393526 0.003465268 -0.003321466 0.002685187 0.003651744 0.002863594 0.000442844 -0.001224046 0.000021807 -0.002569247 0.003382276 -0.003547216 -0.002250202 0.003521109 0.003423929 -0.003842855 0.005817071 0.001577781 -0.001380464 0.003122909 0.001231275 -0.000978579 -0.000094836 0.000907635 0.003634504 0.000364586 -0.002432335 0.000976890 0.001030472 -0.000044748 -0.001187544 0.002082162 -0.002979159 -0.002088721 -0.000933417 0.002190788 -0.004208051 0.001239806 -0.000360699 0.076241586 0.014691778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -894.198026569396 -894.198064149541 -0.000037580145 -894.198062837556 0.000001311985 -894.198064492350 -0.000001654794 -894.198064499606 -0.000000007256 -894.198064536395 -0.000000036789 -894.198064538018 -0.000000001623 -894.198064538098 -0.000000000080 -894.198064538087 0.000000000011 -894.198064538 9 8.898941071583e+02 -5.112315158319e+03 1.813693310414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.741571 -18.734120 -14.074701 -14.061016 -14.049919 -10.038417 -10.006059 -9.990666 -9.971568 -9.941295 -9.930367 -9.928233 -9.925340 -9.925154 -9.924896 -9.915291 -9.910815 -9.910048 -9.909365 -9.882308 -0.981995 -0.942846 -0.930976 -0.883141 -0.851893 -0.793236 -0.743416 -0.717685 -0.697902 -0.694381 -0.659656 -0.645460 -0.626328 -0.604176 -0.578029 -0.567406 -0.556519 -0.530400 -0.516949 -0.495828 -0.462561 -0.455554 -0.444115 -0.427123 -0.419263 -0.411019 -0.403748 -0.401546 -0.394730 -0.378930 -0.376303 -0.368864 -0.361249 -0.359376 -0.352474 -0.348087 -0.343923 -0.341874 -0.337637 -0.334861 -0.332616 -0.325595 -0.311102 -0.277925 -0.248936 -0.242271 -0.231230 -0.224277 -0.222176 -0.203504 -0.174945 -0.066689 -0.057672 -0.041957 -0.029087 0.008275 0.045333 0.071132 0.072682 0.079770 0.089113 0.095321 0.099327 0.112094 0.115905 0.119430 0.123535 0.130197 0.132645 0.137279 0.145898 0.148464 0.155403 0.162697 0.170300 0.170414 0.180715 0.185349 0.190505 0.195099 0.195603 0.204060 0.210704 0.214294 0.220392 0.238493 0.241806 0.245389 0.254290 0.256936 0.261534 0.267469 0.273693 0.278614 0.283017 0.290192 0.295397 0.301251 0.318914 0.324248 0.329468 0.331122 0.335498 0.340680 0.346415 0.347649 0.356260 0.363438 0.369546 0.376236 0.382162 0.389673 0.396404 0.398554 0.404180 0.408667 0.418703 0.430305 0.431933 0.445418 0.451607 0.457737 0.468472 0.471468 0.481931 0.496088 0.513823 0.524213 0.542454 0.544483 0.546918 0.563003 0.570150 0.588266 0.607909 0.613481 0.628522 0.633864 0.659342 0.666699 0.676919 0.685797 0.699431 0.734694 0.759641 0.785097 0.795345 0.803784 0.815998 0.834036 0.839752 0.865043 0.870118 0.892284 0.900959 0.904965 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-2.69284 0.37544 1.40620 0.25779 -0.49317 -0.03821 0.09905 0.38307 0.39598 2.08447 -0.90339 -0.13967 0.07860 -0.07050 0.04647 -0.00260 0.12814 0.06755 -0.00226 -0.00471 -0.01811 0.00264 -0.00697 0.00281 0.00369 0.00324 -0.04598 -0.00482 -0.02304 -0.01894 -0.03151 -0.01081 0.00725 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 N 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 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 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 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 N 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 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 1.13251 0.85919 0.97114 0.86634 1.05339 1.28049 1.04399 0.24752 0.42723 0.39292 1.13251 0.85918 0.97221 0.86104 1.16401 1.15493 1.06436 0.32529 0.31875 0.39871 1.15910 0.83106 0.81245 0.75872 0.96385 0.96238 1.18603 0.10427 0.08048 0.43985 1.15913 0.83111 0.82666 0.73475 1.00259 0.96819 1.15280 0.19053 0.12917 0.45509 1.15926 0.83097 0.82619 0.72532 0.95154 0.97248 1.14163 0.05359 0.13391 0.43777 1.17422 0.81404 0.75855 0.22371 0.91209 0.81814 0.87049 -0.00039 0.02620 0.19371 1.17416 0.81391 0.73871 0.46758 0.87916 0.91069 0.88404 -0.06341 -0.04008 0.26392 1.17432 0.81393 0.74380 0.43100 0.90973 0.87614 0.81311 -0.10468 -0.07349 0.22614 1.17434 0.81411 0.74933 0.35233 0.78686 0.91383 0.86891 -0.04712 -0.08589 0.23231 1.17452 0.81381 0.78571 0.25778 0.83658 0.89997 0.75540 0.06656 0.11442 0.17005 1.17442 0.81434 0.78638 0.15913 0.86086 0.84080 0.80489 0.08914 0.10894 0.16395 1.17437 0.81407 0.76019 0.34547 0.80151 0.85803 0.91354 -0.11607 0.11856 -0.09295 1.17416 0.81432 0.72003 0.73010 0.86483 0.95691 0.92044 0.17149 0.27836 0.20102 1.17416 0.81434 0.72058 0.71878 0.94282 0.87386 0.92670 0.26258 0.16398 0.21358 1.17423 0.81434 0.73513 0.70232 0.98439 0.74715 0.96089 0.19426 0.07480 0.21847 1.17437 0.81405 0.75071 0.54677 0.92274 0.82247 0.87727 0.11063 0.21899 0.18019 1.17440 0.81403 0.75753 0.53849 0.90982 0.81989 0.88042 0.03970 0.19899 0.19615 1.17441 0.81414 0.75514 0.53088 0.90043 0.81413 0.88968 -0.00885 0.21622 0.13067 1.17442 0.81413 0.75665 0.53197 0.91404 0.80459 0.88497 0.05846 0.16306 0.11304 1.17442 0.81416 0.75610 0.53959 0.93000 0.80461 0.86696 0.14301 0.16812 0.04203 0.48839 0.17335 0.50413 0.20432 0.50887 0.26768 0.50899 0.26829 0.50841 0.23337 0.50783 0.25759 0.50779 0.25683 0.50341 0.22534 0.50894 0.24334 0.50921 0.24612 0.51387 0.21014 0.51148 0.21894 0.51516 0.25082 0.51484 0.25061 0.51503 0.24969 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 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 -0.274726 -0.250994 -0.298182 -0.450021 -0.232658 0.209237 -0.028671 0.190010 0.240997 0.125206 0.197149 0.423278 -0.831651 -0.811380 -0.606004 -0.418196 -0.329412 -0.216852 -0.215312 -0.239018 0.338261 0.291550 0.223447 0.222721 0.258218 0.234577 0.235388 0.271256 0.247719 0.244665 0.275982 0.269575 0.234021 0.234547 0.235275 0.00000 -1.34275090e+00 2.20349819e+00 -2.92741349e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4129 5.6007 -0.0744 6.5591 -118.4077 -110.8833 -113.3729 -0.9284 -0.9447 -3.7793 -4.1864 3.3380 0.8484 -0.9284 -0.9447 -3.7793 -126.1065 21.9488 -7.4352 25.5884 55.2615 5.2465 -18.0425 -6.9659 -7.3266 10.0602 -4502.5233 -2527.1328 -324.5610 24.0275 -28.0921 -93.5313 127.9578 21.1907 109.3762 -1253.1704 -809.2864 -483.5632 -9.6783 28.6577 -20.0467 0 -894.1980645 8.52E-9 1.889E-4 -3.1124495,2.4816945,0.6307551,-0.6902769,-0.7023935,-2.8097925 C01 [X(C15H15N3O2)] -1.3427509 2.2034982 -0.0292741 @ 0.000125188 -0.000256053 -0.000212371 -0.000376448 -0.000265218 0.000027138 -0.000084230 0.000669335 0.000040810 0.000081291 0.000011699 -0.000008657 -0.000923666 -0.000274428 -0.000007680 -0.000057568 -0.000409037 -0.000003497 -0.000094673 -0.000106894 -0.000298405 -0.000034837 -0.000159450 0.000065483 -0.000071090 -0.000063385 0.000051878 0.000448799 0.000735020 0.000438943 0.000591260 0.000019850 -0.000084932 0.000355084 -0.000223116 0.000029009 0.000220311 -0.000027489 0.000031173 0.000021573 0.000153243 -0.000025051 0.000206847 0.000100618 0.000012807 -0.000164570 0.000027404 0.000014685 -0.000109562 0.000036412 -0.000040783 0.000062945 0.000016960 -0.000043741 0.000032145 -0.000019950 0.000002237 -0.000059326 -0.000001349 0.000039982 -0.000097691 0.000038190 0.000012823 -0.000040251 0.000002184 0.000006075 -0.000023506 0.000024014 -0.000043082 -0.000039763 0.000065045 -0.000000309 0.000007453 -0.000027162 0.000011020 -0.000027931 -0.000005977 -0.000017714 -0.000049434 -0.000017983 0.000023142 -0.000009688 -0.000054651 -0.000008890 0.000016752 -0.000020705 -0.000025057 0.000023077 0.000010342 -0.000017796 0.000043852 0.000036552 -0.000012251 0.000021695 0.000008145 0.000036663 0.000017758 0.000010643 -0.000017261 0.000003444 -0.000028285 0.000020553 -0.000015242 -0.000004522 0.000003055 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,9,12,7,6,10,11,4,5,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s4s8;s1s5s7;s2s3s5;s3;s8;s9;s5;s12;s12;s16;s17;s18s19;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000218467 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,9,12,7,6,10,11,4,5,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s4s8;s1s5s7;s2s3s5;s3;s8;s9;s5;s12;s12;s16;s17;s18s19;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22003.inp" -scrdir="/scratch/" chk=000218467-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 000218467 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 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000937 0.000201 0.104208 0.020744 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.729777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.5296570250 230 540 230 71 71 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 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,9,12,7,6,10,11,4,5,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s4s8;s1s5s7;s2s3s5;s3;s8;s9;s5;s12;s12;s16;s17;s18s19;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700630 0.000000 4.187765 2.352464 0.000000 4.684651 4.825218 2.485124 0.000000 2.358996 2.342373 2.412061 4.092811 0.000000 3.666961 3.596806 1.397063 1.378170 2.727337 0.000000 2.426490 4.145903 2.479578 2.258331 2.420372 1.405890 0.000000 3.179552 5.562875 3.658761 2.283730 3.844271 2.308318 1.453050 0.000000 4.473366 5.872263 3.641922 1.423399 4.624423 2.282013 2.287507 1.397408 0.000000 1.268224 3.703921 2.922288 3.624658 1.450958 2.471811 1.447184 2.651824 3.715099 0.000000 3.687321 1.262551 1.428921 3.746570 1.412971 2.433586 2.883546 4.302983 4.677996 2.565026 0.000000 5.635725 2.825583 1.449482 2.982282 3.751460 2.478119 3.794887 4.763219 4.370852 4.370211 2.493467 0.000000 3.258330 6.745050 5.063599 3.756020 4.727591 3.771026 2.641161 1.509851 2.604374 3.318639 5.490632 6.245323 0.000000 5.816255 7.289173 4.991911 2.543884 6.124558 3.701437 3.769547 2.637078 1.500428 5.173022 6.128543 5.478964 3.294712 0.000000 2.788105 2.724445 3.743947 5.574045 1.481574 4.208272 3.785869 5.136801 6.047712 2.511068 2.441872 4.934245 5.779443 7.543231 0.000000 6.411455 3.954700 2.472510 3.121470 4.742067 3.060928 4.394149 5.112718 4.478740 5.171356 3.603826 1.416897 6.593905 5.351048 5.963659 0.000000 6.499970 2.969432 2.484075 4.080927 4.443103 3.603409 4.847915 5.849957 5.455243 5.266256 3.094621 1.414066 7.309988 6.500342 5.409101 2.457310 0.000000 7.809921 4.919548 3.766289 4.272678 6.052350 4.404428 5.770072 6.407465 5.617319 6.561561 4.812544 2.446395 7.894202 6.269797 7.198214 1.412757 2.832990 0.000000 7.879756 4.163204 3.770107 5.015991 5.817031 4.795117 6.120536 7.008817 6.422866 6.633540 4.439409 2.439707 8.500579 7.276345 6.741395 2.825628 1.411313 2.446271 0.000000 8.458574 5.009136 4.273965 5.097629 6.508293 5.122703 6.512333 7.251483 6.494327 7.192784 5.153952 2.824670 8.760839 7.175129 7.537731 2.449965 2.453907 1.413726 1.414706 0.000000 5.661899 5.144601 2.827950 1.019261 4.829915 2.137784 3.241836 3.264155 2.178528 4.550685 4.227095 2.802589 4.695933 2.821883 6.299933 2.675327 3.792279 3.586754 4.482218 4.398297 0.000000 2.456850 6.555913 5.212414 4.406457 4.346874 4.083155 2.741175 2.148523 3.472169 2.897432 5.347274 6.530194 1.101591 4.352557 5.173266 7.014190 7.554109 8.375447 8.831077 9.197567 5.404159 0.000000 3.971617 7.442379 5.695565 4.210393 5.462652 4.382124 3.362993 2.177704 2.972443 4.072668 6.190806 6.799662 1.106393 3.345372 6.505017 6.943025 7.972193 8.212167 9.096745 9.206237 5.079202 1.786000 0.000000 3.975185 7.412855 5.692215 4.205417 5.444892 4.387368 3.371914 2.177873 2.961431 4.072027 6.170472 6.815353 1.106302 3.325038 6.478691 7.223938 7.764193 8.463740 8.930387 9.244461 5.065224 1.786541 1.783400 0.000000 5.855513 7.996468 5.780258 3.445543 6.569963 4.417179 4.152017 2.786568 2.138964 5.438021 6.783791 6.425890 2.892808 1.102169 7.911255 6.357064 7.463404 7.332384 8.310809 8.253062 3.872781 3.994257 2.771304 2.738204 0.000000 6.470579 7.644999 5.319008 2.895546 6.642893 4.125572 4.363658 3.354795 2.178729 5.774734 6.533615 5.625102 4.043088 1.107821 8.079890 5.213261 6.725456 6.011799 7.361103 7.046760 2.940892 5.081347 3.857356 4.233584 1.780422 0.000000 6.467779 7.598680 5.301862 2.886907 6.615849 4.123093 4.366474 3.361781 2.177920 5.766926 6.499240 5.628895 4.055720 1.107771 8.045009 5.569437 6.459917 6.338229 7.136811 7.081068 2.914269 5.088651 4.266742 3.856983 1.780458 1.786925 0.000000 2.230841 3.801330 4.497816 5.976165 2.087124 4.672310 3.923965 5.103346 6.203515 2.490388 3.346661 5.802504 5.458083 7.661627 1.099678 6.772540 6.372405 8.070489 7.733573 8.495421 6.808511 4.685478 6.159113 6.143376 7.879173 8.250062 8.226900 0.000000 3.560051 2.676011 4.053542 6.059102 2.128841 4.691970 4.424600 5.799856 6.636363 3.247713 2.713209 5.076206 6.495960 8.129923 1.102161 5.971745 5.571575 7.141288 6.803299 7.508206 6.714770 5.912908 7.105185 7.293461 8.547621 8.546690 8.689234 1.811508 0.000000 3.533663 2.710631 4.078680 6.039295 2.130897 4.692835 4.408178 5.758238 6.595725 3.233214 2.735454 5.136416 6.439556 8.078787 1.102546 6.324358 5.326087 7.463140 6.635783 7.601282 6.694473 5.856131 7.267016 7.011194 8.484684 8.683411 8.455097 1.809713 1.786944 0.000000 6.096997 4.361911 2.689269 2.873317 4.712982 2.906587 4.076807 4.659072 4.050288 4.927168 3.810315 2.180250 6.069019 4.890220 5.977498 1.095544 3.446466 2.182698 3.920220 3.444524 2.582675 6.516241 6.271772 6.790479 5.834954 4.626879 5.299641 6.668073 5.953258 6.513694 0.000000 6.258603 2.656189 2.704587 4.509511 4.170033 3.842346 4.894155 5.987112 5.776791 5.099264 2.919932 2.173608 7.365899 6.909448 4.967097 3.443595 1.092682 3.925492 2.183587 3.448080 4.392418 7.498484 8.141845 7.758372 7.797226 7.285660 6.835951 5.936745 5.236482 4.685973 4.342703 0.000000 8.514282 5.863163 4.643997 4.818499 6.884811 5.117201 6.432520 6.930223 6.050276 7.296560 5.714975 3.437801 8.371740 6.524473 8.045990 2.173818 3.928276 1.095379 3.440957 2.180840 4.078662 8.917059 8.559778 8.966060 7.577423 6.084230 6.633162 8.877743 7.930008 8.395032 2.509348 5.020681 0.000000 8.630702 4.713984 4.651485 5.955744 6.518233 5.707806 6.985554 7.896965 7.336133 7.413922 5.154356 3.430622 9.367566 8.170203 7.314095 3.920689 2.170657 3.439323 1.095113 2.179449 5.426601 9.667574 10.023903 9.736335 9.196129 8.308846 7.940853 8.332533 7.389151 7.058201 5.015063 2.510718 4.347446 0.000000 9.553426 6.000380 5.369171 6.076172 7.590249 6.191603 7.587582 8.275518 7.445427 8.287638 6.224014 3.919880 9.782666 8.007809 8.584135 3.442439 3.445012 2.179960 2.180949 1.095214 5.301729 10.255190 10.198409 10.242043 9.101430 7.808079 7.849715 9.559432 8.515767 8.615564 4.350367 4.353094 2.514283 2.512104 0.000000 C15H15N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:13,14,15,20,18,19,16,17,8,9,12,7,6,10,11,4,5,3,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s7;s4s8;s1s5s7;s2s3s5;s3;s8;s9;s5;s12;s12;s16;s17;s18s19;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4865214 0.2810018 0.1867254 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= 11325 NPrTT= 58435 LenC2= 10135 LenP2D= 32901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.18D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.722634122698 -893.062920844376 0.659713278322 -893.843030482541 -0.780109638165 -894.182248320148 -0.339217837608 -894.186329609312 -0.004081289164 -894.196996481611 -0.010666872299 -894.197839956128 -0.000843474517 -894.197961741730 -0.000121785602 -894.198022894887 -0.000061153157 -894.198026329511 -0.000003434624 -894.198033422900 -0.000007093389 -894.198033524926 -0.000000102026 -894.198033774557 -0.000000249631 -894.198033862747 -0.000000088190 -894.198033899004 -0.000000036257 -894.198033900893 -0.000000001889 -894.198033901009 -0.000000000116 -894.198033901004 0.000000000005 -894.198033901 18 8.898943012925e+02 -5.112315516497e+03 1.813693524279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036391. 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= 26565 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= 1.13D-14 1.00D-09 XBig12= 5.53D+02 1.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.65D+02 3.48D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.77D-01 6.02D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.25D-04 1.76D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.05D-08 2.14D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.78D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.80D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.637 7.195 210.443 6.446 -11.392 112.823 485.100 32.198 395.752 21.690 -37.678 206.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2978.500S 2017-11-29T04:19:11.000+01:00 -18.74157 -18.73412 -14.07470 -14.06101 -14.04992 -10.03841 -10.00606 -9.99066 -9.97157 -9.94128 -9.93036 -9.92823 -9.92534 -9.92515 -9.92489 -9.91529 -9.91081 -9.91004 -9.90936 -9.88230 -0.98199 -0.94284 -0.93097 -0.88314 -0.85189 -0.79324 -0.74341 -0.71768 -0.69790 -0.69438 -0.65965 -0.64546 -0.62633 -0.60417 -0.57803 -0.56740 -0.55652 -0.53040 -0.51695 -0.49583 -0.46256 -0.45555 -0.44411 -0.42712 -0.41926 -0.41102 -0.40375 -0.40155 -0.39473 -0.37893 -0.37630 -0.36886 -0.36125 -0.35938 -0.35247 -0.34809 -0.34392 -0.34187 -0.33764 -0.33486 -0.33261 -0.32559 -0.31110 -0.27792 -0.24893 -0.24227 -0.23123 -0.22428 -0.22218 -0.20350 -0.17494 -0.06669 -0.05767 -0.04196 -0.02908 0.00828 0.04534 0.07114 0.07268 0.07978 0.08912 0.09532 0.09932 0.11209 0.11591 0.11942 0.12353 0.13019 0.13264 0.13728 0.14590 0.14847 0.15541 0.16270 0.17030 0.17042 0.18071 0.18526 0.19049 0.19508 0.19560 0.20409 0.21067 0.21429 0.22041 0.23848 0.24179 0.24537 0.25429 0.25694 0.26152 0.26748 0.27372 0.27861 0.28301 0.29019 0.29539 0.30123 0.31890 0.32429 0.32946 0.33109 0.33549 0.34068 0.34640 0.34763 0.35627 0.36345 0.36955 0.37624 0.38219 0.38970 0.39642 0.39855 0.40418 0.40868 0.41869 0.43032 0.43193 0.44540 0.45167 0.45773 0.46846 0.47142 0.48192 0.49610 0.51380 0.52420 0.54247 0.54448 0.54691 0.56302 0.57017 0.58827 0.60791 0.61347 0.62850 0.63390 0.65933 0.66666 0.67691 0.68579 0.69943 0.73469 0.75964 0.78512 0.79537 0.80377 0.81600 0.83404 0.83974 0.86504 0.87014 0.89228 0.90096 0.90497 0.92044 0.93124 0.95379 0.95836 0.97431 0.99114 1.01011 1.01215 1.02828 1.04008 1.06186 1.07742 1.08265 1.09384 1.10072 1.10481 1.12091 1.13954 1.16043 1.16512 1.20751 1.22999 1.24810 1.25393 1.28281 1.29338 1.32429 1.34254 1.44622 1.45683 1.47133 1.53138 1.70723 1.73079 22.28277 22.37087 22.42175 22.51519 22.51614 22.54261 22.56796 22.60827 22.61250 22.61931 22.64958 22.65383 22.69448 22.75175 22.79743 31.48672 31.49505 31.53789 41.56242 41.57773 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 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 -0.274684 -0.251016 -0.298120 -0.449842 -0.232499 0.208909 -0.028627 0.190104 0.241100 0.124994 0.197119 0.423381 -0.831650 -0.811457 -0.606133 -0.418264 -0.329424 -0.216807 -0.215325 -0.239011 0.338244 0.291546 0.223431 0.222701 0.258210 0.234590 0.235388 0.271289 0.247740 0.244702 0.276028 0.269536 0.234008 0.234558 0.235279 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 O O N N N C C C C C C C C C C C C C C C -0.274684 -0.251016 -0.298120 -0.111599 -0.232499 0.208909 -0.028627 0.190104 0.241100 0.124994 0.197119 0.423381 -0.093972 -0.083269 0.157598 -0.142236 -0.059887 0.017201 0.019233 -0.003731 0.00000 -1.24977561e+00 -2.24909644e+00 -1.98629780e-01 2.56637431e+02 7.19480488e+00 2.10442991e+02 6.44648611e+00 -1.13919134e+01 1.12823014e+02 -67.1289 -8.0877 -4.0540 -0.0004 -0.0003 0.0002 3.8699 40.5653 52.0515 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 -67.1096 40.5574 52.0448 71.0687 78.1811 88.1259 99.0012 122.4308 130.5069 185.9869 194.9047 229.4141 239.3706 255.9436 274.1304 289.3083 329.1645 347.9454 381.6368 404.5903 407.1813 421.6583 434.8151 495.8784 508.0199 573.2697 587.6025 613.0451 626.9964 636.3457 639.8916 683.3552 697.2914 701.7302 741.7721 751.6192 760.7904 791.8171 846.3648 867.4451 919.2174 949.1261 966.4478 974.1976 989.2194 995.0125 996.3333 1024.8056 1032.9844 1052.8358 1075.4730 1089.5154 1104.1872 1131.0430 1144.5754 1174.1667 1184.9342 1207.3101 1238.0028 1246.0990 1279.1629 1293.1885 1315.8284 1353.9719 1382.7334 1400.8823 1406.5839 1420.3466 1438.9425 1448.5671 1467.0354 1468.3919 1475.0473 1477.7873 1480.7110 1484.6698 1492.9287 1514.0804 1563.1787 1594.4790 1602.9245 1608.3794 1620.0694 1644.5411 2962.9736 2975.3322 3010.0715 3029.6748 3048.2158 3094.8518 3100.8102 3101.4407 3131.6362 3137.0512 3141.4065 3152.9611 3167.0286 3184.8026 3585.6045 1.0401 5.3652 3.8473 4.7185 1.2426 3.6119 2.4245 1.2056 3.3804 3.9791 4.5399 4.2909 2.7317 5.5951 4.3891 4.7436 5.1992 3.4752 9.6923 5.9162 2.9943 6.2501 6.4480 5.2660 3.6464 1.2274 6.1739 6.3838 4.1212 5.1064 6.6506 5.5264 2.3615 9.1586 2.1840 9.5100 4.0044 3.1010 1.2667 6.4516 1.4147 2.6080 1.5832 1.3757 4.7188 2.2705 1.4433 2.1891 1.3765 1.4932 1.9799 2.6278 3.7566 1.3057 3.1957 1.0524 1.1264 3.7718 2.1199 3.1658 6.0594 4.6918 1.4026 2.9877 9.0234 1.2607 1.2230 1.2538 2.2747 2.4790 1.1669 1.0448 1.0745 1.0819 1.5408 1.8876 1.0467 6.9875 7.8564 6.6113 7.0258 6.4633 7.9122 9.4481 1.0394 1.0386 1.0328 1.0982 1.0979 1.0948 1.0973 1.1021 1.0856 1.1021 1.0890 1.0943 1.0988 1.0976 1.0807 0.0028 0.0052 0.0061 0.0140 0.0045 0.0165 0.0140 0.0106 0.0339 0.0811 0.1016 0.1331 0.0922 0.2159 0.1943 0.2339 0.3319 0.2479 0.8317 0.5706 0.2925 0.6547 0.7183 0.7629 0.5545 0.2377 1.2560 1.4136 0.9546 1.2183 1.6045 1.5205 0.6765 2.6572 0.7080 3.1654 1.3656 1.1455 0.5346 2.8602 0.7043 1.3842 0.8713 0.7693 2.7206 1.3244 0.8441 1.3545 0.8654 0.9752 1.3493 1.8378 2.6985 0.9842 2.4666 0.8548 0.9318 3.2392 1.9143 2.8963 5.8416 4.6229 1.4308 3.2270 10.1648 1.4577 1.4256 1.4903 2.7750 3.0648 1.4797 1.3273 1.3775 1.3921 1.9904 2.4514 1.3746 9.4377 11.3107 9.9032 10.6359 9.8510 12.2353 15.0551 5.3762 5.4169 5.5135 5.9393 6.0107 6.1784 6.2162 6.2461 6.2727 6.3901 6.3320 6.4097 6.4932 6.5594 8.1859 0.1514 0.4186 0.8618 0.5742 0.1096 2.7468 2.5557 0.5393 3.5515 0.3992 2.7755 0.7103 1.8238 5.3186 2.4749 0.1289 2.5218 15.7285 10.9385 3.6869 0.7094 9.7761 11.6647 1.2592 24.7545 66.2842 8.9619 0.8775 3.3362 5.0850 14.9828 20.3508 17.8444 5.8904 38.9740 9.8453 10.5997 19.8099 1.4921 5.5109 0.8661 12.0014 6.3561 2.7413 0.3663 101.3466 8.0606 4.0371 4.4870 0.0519 6.2883 9.6895 14.2257 0.1173 6.9491 0.0441 0.2980 2.8458 26.6700 22.7855 199.6928 39.8719 0.8412 23.6048 2.0832 3.4312 20.2760 74.3544 36.7110 8.8321 2.4171 19.1332 20.1137 24.9908 94.5613 6.9586 9.1187 219.0671 19.2634 11.7259 44.8772 107.3093 554.8556 363.5277 60.2913 48.6973 34.0973 23.5386 23.0901 10.3465 0.6224 18.7307 2.4752 0.9541 5.1229 21.9529 22.4048 2.0799 53.5053 8 8 7 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 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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