Gaussian 09 GINC-KIMIK2019 CBGUSER 000041526 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1961999999998 0 1 AuxInfo=1/0/N:13,14,21,22,17,15,16,20,12,18,10,11,9,19,23,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(6,7)(11,12)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:45OOON2N2NNCC3C3C3C3CCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s9;s3s9;;s8;s8;s10s12;s11s12;s12;s17;s4s6s18;s5s18;s2;s3;s4s5s7;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s1;s20;s21;s21;s21;s22;s22;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27124.inp" -scrdir="/scratch/" chk=000041526.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041526 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 20 21 21 21 22 22 22 8 34 10 21 11 22 19 23 20 23 19 42 43 23 44 45 9 13 14 10 11 15 16 15 16 17 24 25 26 27 28 29 30 31 18 32 33 19 20 35 36 37 38 39 40 41 1.4451 0.973 1.3625 1.4261 1.3627 1.426 1.3493 1.3467 1.3492 1.3467 1.4168 1.0147 1.0135 1.4119 1.0106 1.0106 1.495 1.5488 1.5441 1.3949 1.395 1.3949 1.3949 1.3948 1.3948 1.4913 1.0966 1.0931 1.0966 1.0968 1.093 1.0968 1.085 1.0847 1.5154 1.0974 1.0999 1.364 1.3653 1.0846 1.0946 1.0936 1.095 1.0953 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 10 11 19 20 19 19 42 23 23 44 1 1 1 9 9 13 8 8 10 2 2 9 3 3 9 15 15 16 8 8 8 24 24 25 8 8 8 27 27 28 10 10 12 11 11 12 12 12 12 18 18 32 17 17 19 4 4 6 5 5 18 2 2 2 36 36 37 3 3 3 39 39 40 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 34 21 22 23 23 42 43 43 44 45 45 9 13 14 13 14 14 10 11 11 9 15 15 9 16 16 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 12 31 31 18 32 33 32 33 33 19 20 20 6 18 18 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 5 7 7 108.1426 117.0164 117.0163 114.9515 114.9492 115.3417 114.5681 113.3355 119.4528 119.4516 121.0955 110.3389 104.893 106.8278 114.767 110.6578 108.9285 120.0024 120.0028 119.9948 120.8074 119.1955 119.9971 120.8139 119.1899 119.9963 119.9941 120.0003 120.0057 110.5606 113.224 110.5299 107.7867 106.5633 107.9023 110.2465 113.6898 110.7872 107.5963 106.1063 108.0793 120.0085 118.9257 121.0238 120.0093 123.2929 116.6978 113.9388 110.2499 109.4525 110.9956 108.7383 102.8674 122.5611 119.7421 117.6967 118.0237 122.7406 119.2356 122.7117 114.8423 122.446 109.2628 108.5617 112.3317 108.3811 109.182 109.0413 111.6694 111.67 107.0309 112.5177 106.7758 106.7704 126.9502 116.521 116.5288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 34 34 34 21 21 10 10 10 22 22 11 11 11 23 23 19 19 23 23 20 20 42 42 43 43 44 44 45 45 1 1 13 13 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 8 8 11 11 8 8 10 10 2 2 9 9 3 3 9 9 16 16 17 17 15 15 17 17 15 15 15 16 16 16 12 12 32 32 33 33 17 17 20 20 17 17 19 19 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 10 10 21 21 21 11 11 22 22 22 19 19 23 23 20 20 23 23 19 19 19 19 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 13 14 9 15 36 37 38 9 16 39 40 41 6 18 5 7 18 35 4 7 4 18 4 18 4 5 4 5 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 15 2 15 3 16 3 16 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 18 32 33 18 32 33 19 20 19 20 19 20 4 6 4 6 5 35 5 35 -72.8442 51.2737 166.812 -90.007 89.9974 -80.9877 160.9965 40.3331 -179.996 -0.0143 63.5172 -63.4463 -179.9615 -179.9832 -0.0072 0.004 -179.9856 -0.011 -179.9898 0.0049 179.9944 -122.9754 57.0478 102.7237 -77.2531 0.0172 -179.9735 179.97 -0.0207 -1.7807 178.2276 -120.0028 60.0055 116.2353 -63.7564 50.1239 171.1865 -67.6239 171.3748 -67.5626 53.627 -63.9482 57.1144 178.304 -50.6967 -171.6075 66.4517 -170.836 68.2531 -53.6876 62.1074 -58.8035 179.2558 0.0042 179.9998 179.9959 -0.0085 -0.0235 179.995 179.9849 0.0033 -179.9972 2.3359 0.0072 -177.6597 -179.9786 -0.0188 0.0033 179.9631 -0.0006 177.6165 179.9988 -2.3841 -0.0046 -179.967 179.9959 0.0335 -90.0005 35.5643 148.024 89.9989 -144.4363 -31.9766 89.9807 -89.9965 -35.1888 144.8341 -147.6507 32.3721 -179.976 -0.0004 0.0016 179.9773 179.9865 -0.0364 0.0082 179.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14389 LenP2D= 44988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.66D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00235 0.00261 0.00412 0.00729 0.01270 0.01314 0.01398 0.01453 0.01538 0.01547 0.01604 0.01655 0.01670 0.01714 0.01909 0.02146 0.02158 0.02163 0.02171 0.02186 0.02233 0.02267 0.02421 0.02428 0.02529 0.02773 0.03229 0.04393 0.04821 0.04953 0.05366 0.05435 0.05546 0.05738 0.05905 0.06290 0.07485 0.08266 0.09944 0.10221 0.10390 0.10727 0.10765 0.13564 0.14445 0.15058 0.15724 0.15847 0.15968 0.15981 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16011 0.16042 0.16060 0.16102 0.16140 0.16219 0.17208 0.18072 0.19292 0.21849 0.22114 0.23144 0.23588 0.23765 0.24429 0.24702 0.24996 0.25002 0.25082 0.25164 0.25515 0.26113 0.26956 0.28072 0.28342 0.30040 0.30893 0.33105 0.33626 0.33774 0.33910 0.34032 0.34040 0.34057 0.34078 0.34177 0.34200 0.34223 0.34254 0.34337 0.34398 0.34622 0.35053 0.35392 0.35463 0.35572 0.36896 0.39547 0.41592 0.41758 0.42357 0.42844 0.44216 0.44849 0.45156 0.45520 0.45871 0.45874 0.46429 0.46524 0.47142 0.48448 0.49184 0.49908 0.52051 0.52926 0.53251 0.54164 0.54813 0.55614 0.89435 RFO step: Lambda=-9.47820774D-08. 1 2 3 0.00195204 0.00000173 0.00000000 0.00000112 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.79700 1.88874 2.71027 2.79777 2.65639 2.77002 2.58447 2.58971 2.58203 2.60167 2.60802 1.92400 1.92464 2.60288 1.91929 1.91977 2.94350 2.93439 2.92050 2.68610 2.71834 2.67691 2.66852 2.65900 2.67263 2.89613 2.08628 2.08378 2.08885 2.08601 2.07647 2.08593 2.07150 2.06674 2.86859 2.09707 2.09559 2.72001 2.66132 2.07541 2.08889 2.07987 2.08942 2.09168 2.09131 2.07869 1.87877 2.00099 2.06651 2.03837 2.00216 2.11086 2.05058 2.09458 2.08472 2.07233 2.12595 1.95418 1.88923 1.79398 1.91049 1.96455 1.94811 2.16973 2.11043 2.00210 2.10286 2.02710 2.15117 2.02380 2.12105 2.13830 2.06467 2.11118 2.10651 1.89361 1.94330 1.92739 1.90826 1.89053 1.89997 1.87697 1.95216 1.92236 1.91607 1.88459 1.91026 2.10146 2.07178 2.10858 2.10713 2.10853 2.06752 2.01352 1.89208 1.89704 1.92188 1.88441 1.84770 2.13965 2.13460 2.00795 2.02723 2.13097 2.12490 2.18051 2.01378 2.08886 1.93249 1.84424 1.91545 1.91703 1.92942 1.92355 1.94353 1.94403 1.83064 1.91375 1.91472 1.91558 2.20612 2.04000 2.03706 -0.67058 1.43687 -2.78327 -1.90896 1.29925 -0.99958 -3.07439 1.13516 3.12403 -0.02645 1.08282 -1.05945 -3.13055 3.13600 0.00821 0.01408 -3.13245 0.00753 -3.12573 -0.02167 3.12485 2.92790 -0.22745 0.03464 -3.12070 0.01177 -3.13428 3.13344 -0.01260 0.20278 -2.98745 -1.89229 1.20067 2.21365 -0.97657 0.96560 3.06641 -1.10390 3.10000 -1.08238 1.03049 -0.99642 1.10438 -3.06593 -0.90373 -3.00879 1.14592 -3.00931 1.16882 -0.95966 1.11741 -0.98764 -3.11612 0.07972 -3.13340 -3.01595 0.05412 -0.02521 3.12537 3.07217 -0.06044 3.05263 -0.03321 -0.02030 -3.10615 -3.09873 0.04090 0.03339 -3.11017 -0.01114 3.07351 -3.10949 -0.02483 0.00458 -3.13509 3.10305 -0.03663 -2.41817 -0.25428 1.74640 0.76771 2.93159 -1.35091 1.05216 -2.13948 -1.09601 1.99554 -3.10560 -0.01405 3.07510 -0.05192 -0.01980 3.13636 -3.08348 0.04944 0.01158 -3.13869 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 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-0.00111 -0.00045 0.00014 0.00079 -0.00028 -0.00051 0.00024 0.00001 0.00096 0.00097 0.00076 0.00077 0.00066 0.00067 0.00052 0.00047 0.00041 0.00053 0.00048 0.00042 0.00055 0.00050 0.00045 -0.00027 -0.00028 -0.00026 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00005 0.00059 0.00050 0.00058 0.00049 -0.00055 -0.00046 -0.00055 -0.00046 -0.00035 -0.00046 -0.00025 -0.00036 0.00027 0.00032 0.00018 0.00023 -0.00007 0.00006 0.00007 0.00019 0.00010 0.00005 -0.00003 -0.00008 0.00030 0.00032 0.00039 0.00043 0.00046 0.00053 -0.00063 -0.00064 -0.00063 -0.00064 -0.00072 -0.00072 0.00014 -0.00055 0.00015 -0.00055 -0.00004 0.00018 -0.00004 0.00017 0.00001 -0.00004 -0.00028 -0.00029 0.00004 -0.00008 0.00003 0.00002 -0.00004 0.00003 0.00004 0.00008 0.00002 -0.00004 0.00001 0.00000 0.00014 -0.00007 0.00005 0.00002 -0.00001 0.00016 0.00005 0.00000 -0.00002 0.00013 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00004 -0.00004 0.00009 -0.00005 0.00005 -0.00002 0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00033 0.00044 0.00005 0.00006 0.00000 -0.00016 0.00002 -0.00015 -0.00004 0.00007 -0.00002 -0.00007 0.00020 -0.00018 0.00002 -0.00011 0.00013 -0.00014 0.00012 0.00003 -0.00013 0.00025 -0.00012 0.00002 -0.00006 0.00005 0.00004 -0.00004 0.00001 0.00015 -0.00016 0.00003 -0.00004 0.00003 0.00000 0.00000 0.00006 -0.00007 -0.00002 0.00007 -0.00003 0.00004 0.00011 -0.00013 -0.00007 -0.00011 0.00018 -0.00017 0.00001 0.00003 0.00002 0.00002 0.00011 0.00000 0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00006 -0.00001 -0.00005 0.00026 0.00008 0.00008 -0.00024 -0.00004 -0.00013 0.00004 0.00005 -0.00001 -0.00011 0.00002 0.00001 -0.00005 0.00000 0.00005 -0.00164 -0.00152 -0.00137 -0.00245 -0.00248 -0.00040 -0.00030 -0.00023 0.00015 0.00018 -0.00045 -0.00037 -0.00041 0.00034 -0.00007 0.00028 0.00017 0.00011 -0.00008 -0.00030 -0.00019 -0.00097 -0.00056 0.00035 0.00076 -0.00042 -0.00053 0.00013 0.00003 0.00114 0.00131 0.00091 0.00108 0.00081 0.00097 0.00050 0.00045 0.00035 0.00056 0.00051 0.00041 0.00053 0.00048 0.00038 -0.00041 -0.00042 -0.00037 -0.00017 -0.00018 -0.00012 -0.00022 -0.00023 -0.00017 0.00059 0.00063 0.00043 0.00047 -0.00063 -0.00066 -0.00049 -0.00052 -0.00015 -0.00048 -0.00017 -0.00050 0.00023 0.00030 0.00026 0.00033 -0.00012 0.00023 -0.00016 0.00019 0.00007 0.00001 0.00011 0.00005 0.00099 0.00091 0.00106 0.00095 0.00087 0.00102 -0.00053 -0.00040 -0.00044 -0.00031 -0.00060 -0.00046 0.00003 -0.00040 -0.00009 -0.00052 -0.00005 0.00014 0.00007 0.00026 2.79701 1.88869 2.70999 2.79748 2.65643 2.76994 2.58450 2.58974 2.58200 2.60169 2.60806 1.92407 1.92465 2.60284 1.91930 1.91977 2.94365 2.93432 2.92055 2.68612 2.71833 2.67706 2.66857 2.65901 2.67260 2.89626 2.08624 2.08381 2.08885 2.08600 2.07648 2.08592 2.07147 2.06673 2.86862 2.09702 2.09555 2.72010 2.66127 2.07545 2.08887 2.07990 2.08947 2.09172 2.09135 2.07867 1.87844 2.00143 2.06656 2.03843 2.00215 2.11070 2.05060 2.09443 2.08468 2.07240 2.12594 1.95412 1.88943 1.79380 1.91051 1.96444 1.94824 2.16959 2.11054 2.00213 2.10273 2.02735 2.15105 2.02382 2.12099 2.13834 2.06471 2.11113 2.10652 1.89376 1.94314 1.92741 1.90822 1.89056 1.89997 1.87698 1.95222 1.92229 1.91605 1.88466 1.91023 2.10150 2.07189 2.10844 2.10707 2.10842 2.06770 2.01335 1.89209 1.89707 1.92190 1.88443 1.84781 2.13965 2.13461 2.00794 2.02730 2.13091 2.12490 2.18057 2.01377 2.08881 1.93274 1.84431 1.91552 1.91680 1.92937 1.92342 1.94356 1.94408 1.83063 1.91363 1.91474 1.91559 2.20608 2.03999 2.03710 -0.67222 1.43535 -2.78464 -1.91142 1.29678 -0.99998 -3.07469 1.13493 3.12417 -0.02628 1.08237 -1.05982 -3.13096 3.13634 0.00814 0.01436 -3.13228 0.00763 -3.12580 -0.02197 3.12466 2.92693 -0.22800 0.03499 -3.11994 0.01134 -3.13480 3.13358 -0.01257 0.20392 -2.98614 -1.89138 1.20174 2.21446 -0.97560 0.96610 3.06686 -1.10355 3.10055 -1.08187 1.03091 -0.99590 1.10486 -3.06554 -0.90414 -3.00921 1.14555 -3.00948 1.16864 -0.95978 1.11720 -0.98787 -3.11629 0.08030 -3.13277 -3.01552 0.05459 -0.02584 3.12471 3.07168 -0.06095 3.05248 -0.03369 -0.02047 -3.10665 -3.09850 0.04120 0.03365 -3.10984 -0.01126 3.07374 -3.10964 -0.02464 0.00465 -3.13508 3.10316 -0.03658 -2.41717 -0.25337 1.74746 0.76866 2.93246 -1.34989 1.05163 -2.13988 -1.09645 1.99523 -3.10619 -0.01451 3.07514 -0.05232 -0.01989 3.13584 -3.08353 0.04958 0.01165 -3.13843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.009094 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.482449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 20 21 21 21 22 22 22 8 34 10 21 11 22 19 23 20 23 19 42 43 23 44 45 9 13 14 10 11 15 16 15 16 17 24 25 26 27 28 29 30 31 18 32 33 19 20 35 36 37 38 39 40 41 1.4801 0.9995 1.4342 1.4805 1.4057 1.4658 1.3676 1.3704 1.3664 1.3767 1.3801 1.0181 1.0185 1.3774 1.0156 1.0159 1.5576 1.5528 1.5455 1.4214 1.4385 1.4166 1.4121 1.4071 1.4143 1.5326 1.104 1.1027 1.1054 1.1039 1.0988 1.1038 1.0962 1.0937 1.518 1.1097 1.1089 1.4394 1.4083 1.0983 1.1054 1.1006 1.1057 1.1069 1.1067 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 10 11 19 20 19 19 42 23 23 44 1 1 1 9 9 13 8 8 10 2 2 9 3 3 9 15 15 16 8 8 8 24 24 25 8 8 8 27 27 28 10 10 12 11 11 12 12 12 12 18 18 32 17 17 19 4 4 6 5 5 18 2 2 2 36 36 37 3 3 3 39 39 40 4 4 5 1 2 3 4 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 34 21 22 23 23 42 43 43 44 45 45 9 13 14 13 14 14 10 11 11 9 15 15 9 16 16 16 17 17 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 12 31 31 18 32 33 32 33 33 19 20 20 6 18 18 18 35 35 36 37 38 37 38 38 39 40 41 40 41 41 5 7 7 107.6453 114.6484 118.4023 116.79 114.7153 120.9432 117.4895 120.0105 119.4457 118.736 121.8081 111.9665 108.2449 102.7875 109.4629 112.5606 111.6184 124.3166 120.9186 114.7119 120.4853 116.1442 123.2529 115.9553 121.5274 122.5153 118.297 120.9616 120.6944 108.4959 111.3428 110.4311 109.335 108.3192 108.8603 107.5425 111.8507 110.1432 109.7829 107.979 109.45 120.4047 118.7042 120.8126 120.7299 120.8099 118.4602 115.3662 108.4079 108.6925 110.1154 107.9686 105.8654 122.5929 122.3034 115.0472 116.152 122.0954 121.7477 124.9342 115.381 119.6831 110.7233 105.6669 109.747 109.8379 110.5474 110.2114 111.3558 111.3848 104.8877 109.6496 109.7053 109.7546 126.4016 116.8831 116.7147 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 34 34 34 21 21 10 10 10 22 22 11 11 11 23 23 19 19 23 23 20 20 42 42 43 43 44 44 45 45 1 1 13 13 14 14 1 1 1 9 9 9 14 14 14 1 1 1 9 9 9 13 13 13 8 8 11 11 8 8 10 10 2 2 9 9 3 3 9 9 16 16 17 17 15 15 17 17 15 15 15 16 16 16 12 12 32 32 33 33 17 17 20 20 17 17 19 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 8 8 8 10 10 21 21 21 11 11 22 22 22 19 19 23 23 20 20 23 23 19 19 19 19 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 9 13 14 9 15 36 37 38 9 16 39 40 41 6 18 5 7 18 35 4 7 4 18 4 18 4 5 4 5 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 15 2 15 3 16 3 16 12 30 12 30 12 31 12 31 10 30 10 30 11 31 11 31 18 32 33 18 32 33 19 20 19 20 19 20 4 6 4 6 5 35 5 -38.4213 82.3265 -159.4696 -109.3756 74.4417 -57.2715 -176.1495 65.04 178.9936 -1.5157 62.0409 -60.7019 -179.3674 179.6793 0.4702 0.8068 -179.4761 0.4313 -179.0909 -1.2418 179.0406 167.7562 -13.0317 1.9848 -178.8031 0.6741 -179.5807 179.533 -0.7218 11.6183 -171.1682 -108.4204 68.7931 126.8329 -55.9536 55.325 175.6922 -63.2489 177.6168 -62.016 59.0429 -57.0909 63.2764 -175.6647 -51.78 -172.3907 65.6565 -172.421 66.9683 -54.9844 64.023 -56.5877 -178.5404 4.5675 -179.5306 -172.8011 3.1008 -1.4444 179.0704 176.0223 -3.4629 174.9029 -1.9029 -1.1633 -177.9691 -177.5441 2.3434 1.9128 -178.1997 -0.6384 176.0994 -178.1605 -1.4227 0.2625 -179.6276 177.7915 -2.0986 -138.5507 -14.5694 100.0612 43.9866 167.9679 -77.4015 60.2842 -122.5831 -62.7967 114.336 -177.9376 -0.8049 176.1904 -2.9748 -1.1347 179.7002 -176.6703 2.8329 0.6634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1961999999998 AuxInfo=1/0/N:13,14,21,22,17,15,16,20,12,18,10,11,9,19,23,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(6,7)(11,12)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:45OOON2N2NNCC3C3C3C3CCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s9;s3s9;;s8;s8;s10s12;s11s12;s12;s17;s4s6s18;s5s18;s2;s3;s4s5s7;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s1;s20;s21;s21;s21;s22;s22;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.412119 1.414293 4.508333 4.480835 2.422153 0.000000 6.719554 4.973666 5.019305 3.851987 3.844767 2.985783 5.643610 5.997856 4.440694 3.861571 3.863017 1.532565 6.661569 6.734166 2.558801 2.561604 0.000000 7.638579 6.164917 5.351445 2.456446 2.460494 2.463123 4.127444 6.792891 5.281577 4.951468 4.436343 2.578053 7.531683 7.241748 3.777244 3.065606 1.517994 0.000000 7.716350 6.414255 5.629575 1.367644 2.806173 1.380107 3.579057 6.948958 5.532276 5.249242 4.774448 3.228818 7.914255 7.147341 4.218004 3.602018 2.594226 1.439368 0.000000 8.783980 7.395364 5.997944 2.764862 1.366352 3.691522 3.563535 7.813472 6.333310 6.138344 5.302106 3.698410 8.379465 8.235365 4.994035 3.915085 2.563696 1.408309 2.402395 0.000000 3.172173 1.480517 5.833171 7.774853 8.984325 5.512267 10.082632 3.912213 3.477507 2.453568 4.690338 4.428318 5.078768 4.778428 3.109652 5.068444 5.518419 6.565836 6.538207 7.908097 0.000000 5.774652 6.183436 1.465831 6.089462 6.101830 5.743731 7.240819 4.318397 3.759905 4.874435 2.466752 4.256700 4.406347 4.217935 5.088050 2.842826 5.196199 5.189527 5.506315 5.519311 7.108263 0.000000 9.767462 8.627775 6.933535 1.370416 1.376743 3.576158 1.377386 8.819248 7.451698 7.372893 6.412937 5.151344 9.617391 8.877110 6.351650 5.197358 4.266715 2.750122 2.331955 2.309841 8.849499 6.326353 0.000000 2.645290 4.620641 3.925746 9.940106 10.438840 8.437572 11.740331 2.172037 3.491693 4.503493 4.215261 6.249052 1.104009 2.763832 5.788200 5.561660 7.740997 8.589334 8.903696 9.448212 5.637060 5.194684 10.608430 0.000000 3.428498 4.668786 2.440782 8.699230 8.931041 7.486789 10.329043 2.207599 2.812927 4.031294 2.949549 5.130461 1.102690 2.856587 5.038681 4.214933 6.536491 7.273996 7.716719 7.973333 5.861760 3.570240 9.210430 1.800247 0.000000 2.740083 3.612246 3.711873 9.246250 9.520332 7.725107 11.077332 2.198048 2.775773 3.458463 3.541526 5.105653 1.105372 3.520727 4.587802 4.649226 6.512985 7.557573 8.090133 8.396267 4.927140 4.983175 9.845373 1.791038 1.796053 0.000000 2.485330 4.831104 3.868471 9.099930 10.127198 7.539817 10.957643 2.152995 3.508272 4.597931 4.196374 6.286285 2.804381 1.103869 5.871934 5.553628 7.792518 8.339505 8.232383 9.335471 5.283676 5.112199 9.964449 2.551962 3.241058 3.781219 0.000000 3.354023 5.007757 2.282909 7.765291 8.615986 6.524903 9.449840 2.204529 2.911046 4.257010 2.963900 5.283274 2.808192 1.098822 5.263895 4.271523 6.709151 7.060138 6.994692 7.911808 5.644293 3.371163 8.498129 3.086297 2.660015 3.843566 1.801945 0.000000 2.645943 4.198121 3.409447 7.515005 8.785969 5.883610 9.462400 2.186735 2.792635 3.721385 3.378492 5.133585 3.519557 1.103827 4.790014 4.517595 6.561824 6.970627 6.679160 8.056414 4.401091 4.605762 8.484199 3.782776 3.852603 4.360259 1.785826 1.798223 0.000000 4.940577 2.595821 5.301028 5.908014 6.549616 4.006174 8.055254 4.802544 3.468938 2.167917 3.897433 2.182127 5.640712 5.850098 1.096189 3.426495 2.782254 4.100632 4.545866 5.329183 3.007631 6.162011 6.712791 6.592115 5.985362 5.305587 6.722913 6.272850 5.638056 0.000000 5.988932 5.316389 2.720031 4.254632 4.176769 3.827158 5.720634 4.791303 3.488433 3.888236 2.184547 2.161148 5.246807 5.167250 3.408060 1.093671 2.741363 2.775395 3.390372 3.286074 6.134670 2.495686 4.531172 6.277155 4.759366 5.447494 6.240857 4.753546 5.221978 4.326910 0.000000 6.949769 4.902551 5.875980 4.192129 4.443076 3.035600 6.081829 6.445969 4.909050 4.038067 4.609957 2.157393 7.210928 7.247101 2.627008 3.446474 1.109720 2.166670 2.925168 3.249528 5.238656 6.198244 4.737797 8.264073 7.231568 6.986082 8.269962 7.365471 6.982077 2.403250 3.789012 0.000000 7.204481 5.443306 5.314111 4.593440 3.981808 4.060562 6.069633 6.423916 4.897843 4.371343 4.254944 2.160523 6.851045 7.285533 3.134320 2.972673 1.108939 2.138380 3.476440 2.616259 6.180866 5.385448 4.720985 7.951967 6.648940 6.583261 8.321839 7.204360 7.257840 3.309862 3.005647 1.770331 0.000000 0.999476 1.788430 4.668121 8.806060 9.685422 6.809855 10.954547 2.021513 2.536669 2.487242 3.963269 4.911124 2.802912 3.222330 3.853799 4.937664 6.343197 7.411044 7.594838 8.578564 2.560625 6.117338 9.717404 3.167007 3.790200 2.692890 3.466514 4.134714 3.433718 4.298728 5.981052 6.467659 6.774507 0.000000 9.038062 7.593697 6.191946 3.862527 2.087945 4.616792 4.427824 8.037982 6.563131 6.362200 5.524198 3.938567 8.421191 8.600650 5.216854 4.150413 2.783433 2.172868 3.414786 1.098258 8.262277 5.684796 3.294159 9.508129 7.971435 8.331895 9.682801 8.260757 8.546434 5.523233 3.512924 3.501874 2.371097 8.773278 0.000000 4.161712 2.138231 6.181450 7.124105 8.389234 4.835290 9.445688 4.684720 3.933804 2.722267 4.919746 4.114888 5.878776 5.494447 2.845637 4.993951 4.960127 5.967330 5.889598 7.336644 1.105393 7.322783 8.218438 6.544894 6.548266 5.710172 6.124184 6.256852 5.014923 2.470386 6.002954 4.511034 5.692624 3.568339 7.738475 0.000000 3.539119 2.069627 6.739176 8.817909 9.994613 6.541725 11.130297 4.553598 4.345911 3.350152 5.640567 5.394542 5.563861 5.477618 4.021197 6.068737 6.430611 7.554773 7.570987 8.884717 1.100617 8.063685 9.888723 5.990252 6.457570 5.295762 5.814752 6.421136 5.171790 3.761446 7.148182 6.069827 7.016447 2.825112 9.186505 1.805269 0.000000 2.818247 2.126169 5.603217 7.724051 9.128739 5.466599 10.028630 3.601159 3.408399 2.765987 4.614664 4.747444 4.958228 4.140377 3.598867 5.157956 5.934624 6.797201 6.583962 8.153767 1.105671 6.894694 8.866030 5.411929 5.734137 5.042612 4.590451 5.058823 3.598207 3.736834 6.187098 5.766320 6.694851 2.553573 8.607536 1.817236 1.809620 0.000000 6.308898 6.418776 2.134364 6.171676 5.760984 5.990124 7.181572 4.866434 4.140846 5.090294 2.799197 4.163083 4.750749 5.049919 5.119790 2.832513 4.915126 4.969191 5.555576 5.104143 7.467159 1.106871 6.222111 5.620094 3.862919 5.117245 5.941771 4.288142 5.494322 6.137802 2.301593 5.974304 4.883108 6.511183 5.071566 7.622720 8.397244 7.408166 0.000000 6.221148 6.470148 2.134570 5.192467 5.395842 5.052513 6.292057 4.838054 4.125280 5.104517 2.790192 4.180887 5.214093 4.571459 5.143070 2.834810 4.955745 4.663034 4.768287 4.982887 7.216474 1.106674 5.454023 6.007788 4.495291 5.815683 5.531267 3.757959 4.707923 6.184578 2.294012 5.947403 5.292156 6.568913 5.329885 7.304204 8.239498 6.942755 1.809339 0.000000 6.144339 6.926795 2.046260 6.991395 6.999287 6.719473 7.993825 4.678015 4.456845 5.704105 3.336183 5.327000 4.579267 4.349516 6.073854 3.914796 6.295973 6.254548 6.508135 6.517710 7.856181 1.099993 7.190956 5.181288 3.638013 5.282586 5.076323 3.347237 4.857532 7.160510 3.589647 7.295233 6.462046 6.611118 6.665422 8.168702 8.772466 7.558159 1.804500 1.804886 0.000000 6.017847 4.620143 5.072742 3.262972 4.814120 1.018135 5.591357 5.535759 4.189388 3.656929 3.948592 2.483686 6.718880 5.829906 2.803210 3.169256 2.668282 2.694244 2.094350 4.069485 4.523545 5.500157 4.411378 7.641595 6.790477 6.872890 6.853009 5.971462 5.244533 3.085264 3.602014 2.650716 3.774053 5.846069 4.839892 3.874861 5.558868 4.537043 5.756290 4.972624 6.494732 0.000000 7.305121 6.210695 6.077686 2.474608 4.714272 1.018475 4.704253 6.801453 5.606846 5.283554 5.217011 4.091104 8.062221 6.754081 4.556738 4.471725 4.003660 3.365297 2.059029 4.461341 5.904675 6.254039 3.838602 8.917708 8.058806 8.367063 7.745830 6.787389 6.010947 4.814558 4.596784 4.005955 5.073369 7.280223 5.459004 5.235857 6.918878 5.707039 6.627271 5.467370 7.149297 1.763849 0.000000 11.132022 10.191236 8.338169 2.519130 3.270761 4.742834 1.015646 10.218347 8.974812 8.975897 7.967200 6.958515 11.131673 10.021716 8.062310 6.911313 6.208251 4.710501 3.878494 4.379276 10.225203 7.660621 2.074646 12.048688 10.722054 11.489240 11.059349 9.606855 9.499249 8.421137 6.257266 6.571760 6.762586 11.188840 5.321074 9.577480 11.273805 10.087268 7.733745 6.647280 8.373282 5.723042 4.553085 0.000000 11.692811 10.662579 8.517393 3.262313 2.507770 5.579886 1.015900 10.660569 9.349219 9.375113 8.201770 7.122307 11.370476 10.612163 8.376142 7.028594 6.193752 4.700892 4.393394 3.861111 10.909181 7.659855 2.067542 12.341090 10.850014 11.640178 11.679861 10.110470 10.250362 8.747045 6.209263 6.678937 6.464400 11.693100 4.535475 10.282516 11.953346 10.894248 7.492519 6.756100 8.371050 6.457501 5.683204 1.775179 0.000000 0.4811594 0.1317352 0.1172504 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= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14234 LenP2D= 44339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.07D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1065.68611960325 -1065.80911454641 -0.122994943158 -1066.10714562635 -0.298031079944 -1066.11928448462 -0.012138858266 -1066.12853959179 -0.009255107174 -1066.13035299796 -0.001813406168 -1066.13041512624 -0.000062128279 -1066.13042412246 -0.000008996218 -1066.13043684315 -0.000012720699 -1066.13043716650 -0.000000323345 -1066.13043740250 -0.000000236003 -1066.13043762873 -0.000000226226 -1066.13043764998 -0.000000021249 -1066.13043765109 -0.000000001117 -1066.13043765132 -0.000000000226 -1066.13043765134 -0.000000000016 -1066.13043765136 -0.000000000021 -1066.13043765 17 1.062844706636e+03 -6.481163684141e+03 2.356028512600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.37994406e-02 1.17648286e+00 4.55624257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028777759 -0.000601371 -0.032961224 -0.003828512 -0.031668057 0.030222935 0.029995491 0.006996692 -0.013425497 0.000077109 -0.017707287 0.000463271 0.000657458 0.022661229 -0.002224611 -0.004213396 -0.013794514 0.000052433 0.019412053 0.000374031 0.017283218 0.028902711 0.016794098 -0.012948953 0.018585322 0.004673544 -0.004423156 -0.016708356 0.014248685 0.000742130 -0.025455775 -0.001664785 0.012119540 0.000034643 -0.006953499 0.002209740 -0.001729577 0.007564576 0.005393195 0.002003389 -0.007478108 -0.007637121 -0.004481798 -0.005638580 0.004420281 -0.012719102 -0.001212431 0.005231314 -0.012779880 0.006145352 0.014319517 0.036615820 0.018053210 0.036960659 -0.013765384 -0.042838930 -0.006642065 -0.014913216 0.033749867 -0.015771399 -0.004915345 -0.010829624 -0.012258855 0.004602000 0.021366873 -0.003868781 -0.041561586 -0.001519831 -0.039052421 0.002031338 -0.003200599 -0.006283310 -0.003274024 0.005829095 0.000537675 -0.001465786 -0.001723615 0.008067991 0.006390306 -0.002159891 0.000902133 -0.002614792 0.004686441 0.005021132 -0.005403041 -0.002910369 -0.001879749 -0.001435566 -0.005467793 0.002663222 0.000197174 0.005638854 -0.000192036 -0.000699723 -0.006549715 0.000570199 -0.000867014 0.007208235 -0.000951382 -0.000395994 -0.008398090 0.011388952 0.004370502 0.006763805 0.003389550 -0.010095356 -0.004595373 -0.001627755 0.004926684 -0.001378763 0.000599175 0.002450965 0.004326267 -0.004928285 -0.006050632 -0.000000042 0.006725436 -0.008982145 -0.000535711 0.000226950 0.005907339 0.001012602 -0.002783162 0.000286160 -0.001696137 0.006084994 0.003345049 -0.007365626 -0.004777796 -0.000836016 -0.005170752 -0.000069902 -0.000377257 0.004966037 -0.000888181 0.042838930 0.012958047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.21188118651 -1066.21189683304 -0.000015646531 -1066.21189672022 0.000000112816 -1066.21189693877 -0.000000218547 -1066.21189695351 -0.000000014740 -1066.21189695864 -0.000000005134 -1066.21189695883 -0.000000000188 -1066.21189695888 -0.000000000043 -1066.21189695889 -0.000000000018 -1066.21189696 9 1.061108573162e+03 -6.405059458974e+03 2.319016024197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800217 -18.794262 -18.725544 -14.015005 -14.006982 -13.986186 -13.981646 -9.994532 -9.984386 -9.975856 -9.971035 -9.957333 -9.957175 -9.951801 -9.935289 -9.927829 -9.923346 -9.918438 -9.910877 -9.909143 -9.908637 -9.868049 -9.863860 -0.976569 -0.965515 -0.913107 -0.898979 -0.857334 -0.813176 -0.791259 -0.783481 -0.737476 -0.705855 -0.690105 -0.673994 -0.647282 -0.635165 -0.624177 -0.605222 -0.589499 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22.517480 22.569294 22.593424 22.597086 22.617921 22.654570 22.664394 22.680903 22.708776 22.717254 22.736234 22.805744 31.458201 31.485389 31.546559 31.572393 41.531852 41.573724 41.575982 29.116064 29.117672 29.117514 22.045580 22.046004 22.045810 22.046354 15.958539 15.956319 15.955414 15.955941 15.962016 15.958146 15.958391 15.954979 15.954640 15.953772 15.956034 15.954389 15.952613 15.952010 15.955699 15.955428 2.527121 2.487172 1.823732 2.495514 1.917995 1.932171 1.618132 2.044898 1.600253 1.660587 1.740749 1.627223 1.618016 1.643102 1.641019 1.348227 1.664119 1.683010 1.607808 1.629526 1.449518 1.449382 1.519751 1.600996 1.410737 1.353006 1.526052 1.573342 1.531035 1.206018 1.641420 1.309797 1.398877 1.220942 1.316948 1.278743 1.266149 1.187529 1.185237 1.279154 1.399462 1.456270 1.209490 1.368184 1.384141 1.185419 1.421949 1.598343 1.419364 1.355196 1.806133 1.870704 1.398598 1.899376 1.901086 2.228182 1.577083 1.745494 1.824282 2.163848 1.871503 1.625844 1.661435 1.579496 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2.703227 2.664682 2.681035 2.627378 2.787216 2.800933 2.858118 2.612401 2.744325 2.783431 2.869827 3.193423 2.853501 2.966495 2.923653 2.997628 2.821164 2.820615 2.827654 2.774395 2.800199 2.691251 2.668668 2.631457 2.819768 2.877933 2.754142 2.730610 2.754079 2.647399 2.806958 2.813031 2.784586 2.743850 2.735518 2.821341 2.881320 2.786226 2.966930 3.031448 3.137948 2.665716 3.331746 3.069635 3.275804 3.260480 3.288917 3.355660 3.557879 4.011535 5.391170 5.083617 5.470025 57.408926 57.402050 57.403613 57.390934 57.391429 57.413641 57.409116 57.408635 57.405524 57.398550 57.391259 57.391425 57.389718 57.393546 57.402340 57.387410 80.070862 80.071267 80.072025 80.071131 105.842533 105.840239 105.847574 1.061108573162D+03 PT9336.200S Tue May 9 05:47:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 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AuxInfo=1/0/N:13,14,21,22,17,15,16,20,12,18,10,11,9,19,23,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(6,7)(11,12)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:45OOON2N2NNCC3C3C3C3CCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s9;s3s9;;s8;s8;s10s12;s11s12;s12;s17;s4s6s18;s5s18;s2;s3;s4s5s7;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s1;s20;s21;s21;s21;s22;s22;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000041526 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H22N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:13,14,21,22,17,15,16,20,12,18,10,11,9,19,23,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(6,7)(11,12)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:45OOON2N2NNCC3C3C3C3CCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s9;s3s9;;s8;s8;s10s12;s11s12;s12;s17;s4s6s18;s5s18;s2;s3;s4s5s7;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s1;s20;s21;s21;s21;s22;s22;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28162.inp" -scrdir="/scratch/" chk=000041526-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 000041526 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000058 0.114375 0.025725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.7229957886 274 640 274 85 85 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1961999999998 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7.593660 2.607300 1.438482 2.408166 0.000000 5.224008 3.723447 3.749718 4.530519 4.891319 3.158157 6.497494 4.465575 2.908314 2.450321 2.456696 0.000000 2.457856 3.925768 3.082920 8.981658 9.401580 7.513677 10.782598 1.552811 2.539538 3.589094 3.206044 5.185283 0.000000 2.364689 4.253539 2.928435 8.027064 9.028048 6.501444 9.892653 1.545461 2.581049 3.760036 3.152455 5.244083 2.562802 0.000000 4.341594 2.419508 4.207760 5.564394 6.191789 3.736648 7.688624 3.945883 2.497050 1.416559 2.803009 1.407083 4.793402 4.937324 0.000000 5.011612 4.223424 2.458867 4.685870 4.941023 3.673616 6.449612 3.920823 2.499414 2.794578 1.412119 1.414293 4.508332 4.480835 2.422153 0.000000 6.719554 4.973666 5.019306 3.851986 3.844767 2.985783 5.643609 5.997856 4.440694 3.861571 3.863017 1.532566 6.661569 6.734167 2.558801 2.561605 0.000000 7.638579 6.164917 5.351445 2.456446 2.460495 2.463122 4.127444 6.792891 5.281577 4.951468 4.436343 2.578053 7.531682 7.241749 3.777244 3.065606 1.517993 0.000000 7.716350 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10.191236 8.338170 2.519130 3.270761 4.742833 1.015647 10.218347 8.974813 8.975898 7.967201 6.958515 11.131672 10.021717 8.062310 6.911313 6.208251 4.710501 3.878494 4.379276 10.225203 7.660621 2.074646 12.048688 10.722054 11.489240 11.059349 9.606856 9.499249 8.421137 6.257266 6.571761 6.762586 11.188840 5.321075 9.577481 11.273805 10.087268 7.733745 6.647280 8.373283 5.723042 4.553085 0.000000 11.692811 10.662579 8.517393 3.262313 2.507770 5.579886 1.015900 10.660568 9.349219 9.375112 8.201770 7.122307 11.370475 10.612164 8.376142 7.028594 6.193752 4.700892 4.393394 3.861111 10.909180 7.659855 2.067541 12.341090 10.850013 11.640178 11.679860 10.110469 10.250362 8.747044 6.209262 6.678937 6.464399 11.693099 4.535475 10.282516 11.953346 10.894248 7.492518 6.756099 8.371050 6.457500 5.683204 1.775179 0.000000 C16H22N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1961999999998 AuxInfo=1/0/N:13,14,21,22,17,15,16,20,12,18,10,11,9,19,23,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(6,7)(11,12)(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:45OOON2N2NNCC3C3C3C3CCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s2s9;s3s9;;s8;s8;s10s12;s11s12;s12;s17;s4s6s18;s5s18;s2;s3;s4s5s7;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s1;s20;s21;s21;s21;s22;s22;s22;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4811595 0.1317352 0.1172504 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= 16653 NPrTT= 84804 LenC2= 14234 LenP2D= 44339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.07D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1065.80574174795 -1065.90783785126 -0.102096103316 -1066.17837305544 -0.270535204178 -1066.19675905737 -0.018386001925 -1066.20940543783 -0.012646380465 -1066.21177815587 -0.002372718038 -1066.21186103641 -0.000082880537 -1066.21186983614 -0.000008799739 -1066.21188017715 -0.000010341009 -1066.21187983421 0.000000342941 -1066.21188067105 -0.000000836842 -1066.21188081144 -0.000000140381 -1066.21188085693 -0.000000045498 -1066.21188085903 -0.000000002097 -1066.21188085925 -0.000000000215 -1066.21188085927 -0.000000000022 -1066.21188086 16 1.061108682173e+03 -6.405059411475e+03 2.319015852654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133189. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.79D+02 9.66D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.26D+02 2.00D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.03D-01 5.35D-02. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.25D-04 1.11D-03. 85 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.89D-08 1.38D-05. 10 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.53D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 9.32D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 638 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.667 27.253 207.097 -6.763 0.147 168.248 469.262 77.995 393.685 -28.014 -1.538 317.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5032.900S Tue May 9 06:09:09 2017 -18.80021 -18.79426 -18.72554 -14.01501 -14.00699 -13.98620 -13.98165 -9.99454 -9.98439 -9.97585 -9.97104 -9.95733 -9.95717 -9.95180 -9.93530 -9.92783 -9.92335 -9.91844 -9.91088 -9.90915 -9.90864 -9.86805 -9.86386 -0.97657 -0.96551 -0.91311 -0.89898 -0.85734 -0.81318 -0.79126 -0.78348 -0.73748 -0.70586 -0.69011 -0.67399 -0.64728 -0.63517 -0.62418 -0.60522 -0.58950 -0.57559 -0.54309 -0.53850 -0.51055 -0.50876 -0.50077 -0.47802 -0.46611 -0.45850 -0.44983 -0.44098 -0.42434 -0.42081 -0.41876 -0.41215 -0.41073 -0.39740 -0.39402 -0.38976 -0.38182 -0.37820 -0.36941 -0.35985 -0.35771 -0.35228 -0.34430 -0.33764 -0.32683 -0.31903 -0.31617 -0.30969 -0.29692 -0.29502 -0.28796 -0.27696 -0.27296 -0.26529 -0.24722 -0.23157 -0.21936 -0.21046 -0.20181 -0.19376 -0.19153 -0.18320 -0.04806 -0.04554 -0.03733 -0.02111 0.02537 0.04306 0.06026 0.07465 0.07710 0.07855 0.08666 0.09055 0.09645 0.10477 0.10644 0.11424 0.12036 0.12393 0.13004 0.13334 0.13695 0.14042 0.14638 0.15126 0.15587 0.16182 0.16406 0.16727 0.17098 0.17543 0.17917 0.18098 0.18614 0.19390 0.20249 0.20332 0.20960 0.21401 0.21841 0.22408 0.22990 0.23120 0.23520 0.24240 0.25264 0.25445 0.26079 0.26512 0.26587 0.27646 0.28045 0.29005 0.29080 0.29761 0.30352 0.30699 0.31438 0.31580 0.32522 0.33465 0.33703 0.34651 0.35143 0.35892 0.36240 0.37524 0.37706 0.38500 0.38839 0.39150 0.39690 0.39915 0.40776 0.41527 0.42399 0.42673 0.43263 0.43797 0.44460 0.45107 0.45841 0.46847 0.47068 0.47647 0.48640 0.49033 0.51099 0.51841 0.53701 0.54785 0.55372 0.57137 0.57547 0.58084 0.59182 0.60398 0.60551 0.61492 0.62408 0.62786 0.64854 0.65702 0.66700 0.69639 0.70951 0.71402 0.72738 0.73439 0.76123 0.76953 0.78099 0.80447 0.81605 0.83002 0.83840 0.84674 0.86007 0.86781 0.88069 0.88778 0.89914 0.91272 0.93035 0.93485 0.93996 0.94757 0.96598 0.96822 0.99281 1.00614 1.00856 1.01922 1.04278 1.04767 1.05610 1.06546 1.07267 1.08527 1.09703 1.10343 1.11563 1.12518 1.13714 1.15237 1.16417 1.16762 1.18507 1.19494 1.20010 1.20990 1.21104 1.22008 1.25104 1.27161 1.29479 1.32004 1.36668 1.38836 1.40438 1.41220 1.47694 1.50334 1.52091 1.70029 1.76306 1.81897 22.31248 22.39834 22.45983 22.50884 22.51749 22.56929 22.59342 22.59708 22.61792 22.65457 22.66440 22.68090 22.70877 22.71725 22.73623 22.80574 31.45819 31.48539 31.54656 31.57239 41.53186 41.57373 41.57599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.470847 -0.354017 -0.289061 -0.125232 -0.065107 -0.632561 -0.593728 0.173917 0.065500 0.278231 0.253516 0.583196 -0.716361 -0.720139 -0.693975 -0.574660 -0.703572 0.336458 0.107348 -0.437698 -0.521885 -0.541098 -0.026243 0.228907 0.236920 0.215298 0.228525 0.239019 0.215694 0.261650 0.258653 0.232217 0.228500 0.361461 0.239013 0.220892 0.238708 0.246843 0.226937 0.230126 0.245970 0.341771 0.320035 0.323340 0.327542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N N C C C C C C C C C C C C C C C C -0.109386 -0.354017 -0.289061 -0.125232 -0.065107 0.029245 0.057153 0.173917 0.065500 0.278231 0.253516 0.583196 -0.035236 -0.036900 -0.432326 -0.316007 -0.242855 0.336458 0.107348 -0.198685 0.184558 0.161935 -0.026243 0.00000 8.17195879e-01 -1.56931956e-01 3.44819798e-01 2.85666832e+02 2.72529893e+01 2.07097367e+02 -6.76325831e+00 1.46820600e-01 1.68248271e+02 -9.9470 -4.0300 0.0005 0.0005 0.0008 1.9898 17.0585 30.0825 32.0585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8569 29.9826 32.0119 42.4545 60.2652 89.9731 98.2187 102.4462 138.4204 162.6960 179.0568 183.1630 187.5905 197.8463 214.6797 229.3702 236.4185 251.6835 270.0333 279.7598 290.6611 303.5886 319.6093 333.6327 355.2254 372.6818 400.5631 403.7830 431.4399 451.1791 455.4970 475.0302 479.9495 501.6851 516.8718 529.6572 533.2872 544.1911 567.5852 573.8921 590.7859 612.5161 631.6398 643.4594 677.3731 715.5312 745.7819 766.7869 775.8596 798.1118 830.6767 848.9199 867.8083 872.8870 907.5951 923.2359 925.9628 927.1961 935.8780 952.6054 989.9578 995.7942 1002.3929 1050.0929 1062.4682 1110.3409 1114.4172 1133.9278 1146.5374 1150.6262 1157.0272 1160.4413 1166.5762 1178.1973 1208.1467 1210.8619 1229.4260 1270.9434 1285.7855 1303.0032 1319.5326 1342.3124 1362.0114 1363.5656 1375.4393 1389.9342 1409.8622 1438.1878 1441.4698 1445.0002 1451.0993 1456.4085 1457.8669 1460.1221 1462.1374 1468.4446 1472.2240 1474.5075 1477.9914 1479.1349 1485.3388 1534.6148 1569.9149 1577.6916 1602.7072 1608.0016 1622.0072 2958.7551 2965.3817 2974.0435 2985.4794 3001.2662 3007.5422 3056.5421 3074.3972 3083.4128 3093.5389 3102.7132 3107.1996 3122.2442 3124.5280 3132.8823 3136.3794 3161.7109 3391.6549 3522.6828 3564.6114 3675.2791 3725.0110 4.7265 4.4244 5.0693 3.9087 3.2368 3.6396 3.1502 4.9322 3.2329 1.3113 2.7433 1.7272 2.2767 2.0709 6.1036 1.4432 1.6302 2.8405 1.7706 2.4124 3.1901 3.1404 2.9819 3.7655 4.8427 4.0993 3.6158 3.3377 1.3637 2.1033 3.1033 1.5704 2.0652 3.3528 6.4120 1.5297 1.6555 1.5347 3.9760 2.1876 2.5799 3.6328 2.4512 4.1417 5.3054 8.1870 5.2166 3.4189 7.0780 5.4987 3.2590 2.3104 1.7673 2.2527 2.9552 2.2448 2.0836 1.7794 3.2114 2.0180 1.6993 4.2240 1.3913 7.0214 3.4795 1.2591 1.2613 2.0319 1.7975 1.4071 1.7531 1.5198 2.2637 1.4182 2.2587 2.5860 1.8788 3.8946 2.2624 4.1982 1.6157 2.7827 1.2391 4.4167 1.2882 1.5390 1.5703 1.2052 1.4447 2.0350 2.2962 1.0567 1.1057 1.3125 1.1112 1.0542 1.0629 1.0738 1.2220 2.7946 1.1424 3.8055 6.8674 3.6689 1.7020 5.2852 1.5351 1.0602 1.0324 1.0299 1.0345 1.0363 1.0997 1.1042 1.1051 1.1000 1.0996 1.1003 1.0921 1.1022 1.1002 1.0914 1.0989 1.0898 1.0653 1.0448 1.0439 1.1047 1.1059 0.0008 0.0023 0.0031 0.0042 0.0069 0.0174 0.0179 0.0305 0.0365 0.0205 0.0518 0.0341 0.0472 0.0478 0.1657 0.0447 0.0537 0.1060 0.0761 0.1112 0.1588 0.1705 0.1795 0.2470 0.3600 0.3355 0.3418 0.3206 0.1496 0.2523 0.3794 0.2088 0.2803 0.4972 1.0093 0.2528 0.2774 0.2678 0.7547 0.4245 0.5305 0.8030 0.5762 1.0104 1.4343 2.4696 1.7095 1.1844 2.5103 2.0637 1.3250 0.9810 0.7842 1.0113 1.4342 1.1273 1.0526 0.9013 1.6572 1.0789 0.9812 2.4678 0.8237 4.5618 2.3142 0.9146 0.9229 1.5393 1.3922 1.0976 1.3828 1.2058 1.8150 1.1599 1.9425 2.2339 1.6731 3.7065 2.2037 4.1995 1.6575 2.9540 1.3543 4.8384 1.4359 1.7518 1.8390 1.4687 1.7686 2.5035 2.8488 1.3206 1.3846 1.6487 1.3996 1.3393 1.3573 1.3755 1.5728 3.6024 1.4850 5.2803 9.9723 5.3806 2.5759 8.0517 2.3796 5.4685 5.3488 5.3673 5.4329 5.4997 5.8605 6.0780 6.1540 6.1620 6.2003 6.2408 6.2122 6.3308 6.3281 6.3113 6.3690 6.4185 7.2200 7.6392 7.8152 8.7916 9.0409 0.8453 1.8289 0.5829 3.6202 0.0875 4.2340 16.7741 4.3299 4.9110 0.1087 1.7426 0.7005 0.5902 1.3143 7.6808 1.0245 2.5156 0.2250 0.6688 3.4787 7.3388 2.4504 9.8850 1.8165 2.6319 10.7011 20.8541 4.6795 257.7163 12.4150 5.5887 80.1403 106.3560 9.6721 5.8795 7.3376 6.7702 154.0409 23.9116 69.1829 37.1703 12.9376 68.7500 12.6179 3.4871 0.6105 9.6879 2.0286 19.6607 15.4897 4.2418 30.2585 13.7604 9.0923 1.8119 21.2048 2.3027 11.1703 12.8356 6.6467 6.2265 39.2276 3.5409 224.3636 36.5288 0.0917 1.2052 11.9986 23.8511 7.1165 13.9159 12.5545 15.4905 1.2214 34.4092 10.3303 93.4481 48.1713 20.2859 24.3544 3.9782 9.4146 30.1967 32.3026 32.9202 94.6334 47.3964 15.6560 17.1134 121.3139 62.7809 4.7652 29.8016 1.9760 3.9679 13.8906 19.1990 20.7767 7.8165 203.0692 5.3117 131.4544 58.4430 154.2909 722.9950 53.4159 180.9037 31.9579 51.9372 51.9427 28.1188 24.4058 10.0883 34.8109 28.6873 23.2108 37.7901 20.2419 25.3454 27.3786 22.0934 4.5302 12.9655 3.2556 120.4456 87.1400 118.5479 82.9462 44.5964 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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