Gaussian 09 GINC-KIMIK2067 CBGUSER 000278297 EM64L-G09RevD.01 25-Mar-2018 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 242.1686999999999 0 1 AuxInfo=1/0/N:17,9,11,7,13,15,16,6,10,8,12,14,18,19,5,3,4,1,2/E:(6,7)(13,14)(18,19)/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:38O1O1NN2NCCC3CCCC3CC3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s6;;s9;s3s8s11;s10;s4s8s13;s10;s10;s6;s1s5s15;s2s5s16;s6;s7;s7;s9;s9;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16497.inp" -scrdir="/scratch/" chk=000278297.chk nprocshared=4 mem=3GB #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 000278297 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 16 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 19 4 12 37 14 18 19 38 7 9 17 20 8 21 22 12 14 11 23 24 13 15 16 25 12 26 27 14 28 29 18 30 31 19 32 33 34 35 36 1.2121 1.2131 1.3631 1.3965 1.0068 1.3718 1.4258 1.4255 1.0311 1.5509 1.5466 1.5303 1.1184 1.4816 1.11 1.1106 1.4038 1.4331 1.5423 1.1049 1.107 1.5443 1.5374 1.5366 1.1217 1.4831 1.1111 1.1082 1.4871 1.1098 1.1134 1.5067 1.1127 1.1131 1.5048 1.1166 1.1108 1.0977 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 12 3 18 18 19 7 7 7 9 9 17 6 6 6 8 8 21 7 7 12 6 6 6 11 11 23 13 13 13 15 15 16 9 9 9 12 12 26 3 3 8 10 10 10 14 14 28 4 4 8 10 10 10 18 18 30 10 10 10 19 19 32 6 6 6 34 34 35 1 1 5 2 2 5 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 12 37 37 14 19 38 38 9 17 20 17 20 20 8 21 22 21 22 22 12 14 14 11 23 24 23 24 24 15 16 25 16 25 25 12 26 27 26 27 27 8 11 11 14 28 29 28 29 29 8 13 13 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 5 15 15 5 16 16 111.3651 120.201 128.4304 106.5376 125.3944 117.187 117.3571 111.2572 110.2307 107.8403 110.5643 108.207 108.6417 110.3372 110.2651 109.2985 109.6265 111.47 105.7505 122.789 131.4201 105.7768 112.0264 109.928 109.4427 109.5184 109.5086 106.249 110.9651 111.533 107.8756 109.6992 108.3625 108.2976 109.1049 109.9936 109.8991 109.952 111.6211 106.2382 106.5628 127.462 125.9694 111.5129 110.9132 109.4881 109.8401 109.4143 105.488 109.7564 122.0166 128.2268 114.1038 110.1554 110.6356 108.2696 108.7468 104.4573 113.1742 109.9654 110.6714 108.9029 108.9307 104.8476 111.0604 111.5863 112.1037 107.1103 107.2263 107.495 118.2019 124.781 117.0101 118.1997 125.1349 116.6625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 12 37 4 4 37 37 3 3 19 19 38 38 18 18 38 38 9 9 9 17 17 17 20 20 20 7 7 7 17 17 17 20 20 20 7 7 7 9 9 9 20 20 20 6 6 21 21 22 22 7 7 14 14 7 7 12 12 6 6 6 23 23 23 24 24 24 15 15 15 16 16 16 25 25 25 13 13 13 16 16 16 25 25 25 13 13 13 15 15 15 25 25 25 9 9 26 26 27 27 10 10 28 28 29 29 10 10 30 30 31 31 10 10 32 32 33 33 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 4 4 12 12 12 12 14 14 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 14 14 8 11 8 11 8 13 1 15 1 15 2 16 2 16 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 34 35 36 34 35 36 34 35 36 12 14 12 14 12 14 3 11 3 11 4 13 4 13 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 3 8 3 8 3 8 4 8 4 8 4 8 1 5 1 5 1 5 2 5 2 5 2 5 -0.0726 -179.4473 0.2787 179.4395 179.5888 -1.2504 -0.1615 179.6925 -178.6098 2.304 -1.5462 179.3675 175.2226 -5.3678 -1.8364 177.5731 46.1275 -75.1179 169.0411 169.1556 47.9103 -67.9307 -72.3883 166.3663 50.5254 -62.9135 175.078 58.7436 174.2498 52.2414 -64.0931 55.3816 -66.6268 177.0387 56.2754 175.7084 -63.6524 179.7077 -60.8593 59.7799 -61.6882 57.7448 178.3839 -17.0068 164.562 104.6177 -73.8135 -138.6427 42.9261 -179.1352 1.6878 -0.3576 -179.5346 178.9584 -0.8841 0.3287 -179.5137 44.5879 -76.0967 167.2774 166.8302 46.1456 -70.4803 -77.0314 162.284 45.6581 -172.3837 64.8535 -51.1527 64.9835 -57.7793 -173.7855 -53.8254 -176.5881 67.4056 -72.6981 165.2928 50.3066 50.9906 -71.0185 173.9953 169.0381 47.029 -67.9573 69.4925 -52.5429 -167.9129 -53.8628 -175.8982 68.7318 -171.9506 66.014 -49.356 165.6826 -15.3113 -73.6074 105.3988 44.0309 -136.9629 79.3696 -100.8052 -157.2555 22.5697 -41.9044 137.9208 154.9984 -25.982 -81.9619 97.0576 30.973 -150.0075 -148.8159 31.8204 -26.1882 154.4481 87.6272 -91.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10510 LenP2D= 34317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00366 0.00368 0.00533 0.00580 0.00634 0.00753 0.01066 0.01237 0.01293 0.01338 0.01355 0.01402 0.01746 0.01974 0.02408 0.02819 0.02933 0.03528 0.03794 0.04061 0.04436 0.04456 0.04540 0.04672 0.04712 0.04835 0.04935 0.05280 0.05363 0.05482 0.05503 0.05538 0.05540 0.05938 0.06019 0.06141 0.08010 0.08215 0.08868 0.09219 0.09482 0.09563 0.09635 0.09705 0.09734 0.10695 0.11431 0.12928 0.14763 0.14869 0.15664 0.15998 0.15999 0.16002 0.16012 0.16831 0.17400 0.19832 0.20667 0.20934 0.22971 0.24254 0.24614 0.24932 0.25224 0.26105 0.26784 0.27115 0.27680 0.27876 0.27960 0.28825 0.29549 0.30670 0.31120 0.31610 0.31738 0.31876 0.31974 0.32212 0.32303 0.32367 0.32490 0.32503 0.32621 0.32684 0.32757 0.32805 0.32962 0.33171 0.33296 0.33631 0.34028 0.34217 0.34600 0.35057 0.36049 0.38626 0.41230 0.41820 0.42820 0.45757 0.46737 0.48780 0.52535 0.85027 0.98718 RFO step: Lambda=-6.02343368D-08. 1 2 0.00138924 0.00000082 0.00000048 0.00000007 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 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 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.37860 2.38228 2.63296 2.61507 1.92291 2.59746 2.67529 2.67166 1.94308 2.94507 2.93693 2.91490 2.09994 2.85678 2.09949 2.09232 2.65540 2.71287 2.93681 2.09164 2.09562 2.94916 2.92476 2.92558 2.08924 2.84223 2.09684 2.09393 2.85127 2.09184 2.09076 2.88088 2.09636 2.08528 2.87842 2.08328 2.09617 2.08948 2.08979 2.09272 1.97223 2.06801 2.24282 1.81179 2.23127 2.02454 2.02701 1.93578 1.93464 1.87814 1.94288 1.87743 1.89233 1.93427 1.89861 1.90143 1.92487 1.94581 1.85667 2.13507 2.30486 1.84313 1.96185 1.91355 1.89996 1.90776 1.90943 1.86896 1.95191 1.95646 1.86318 1.90728 1.89467 1.88788 1.89357 1.90958 1.92348 1.92805 1.94696 1.86208 1.85365 2.22728 2.20225 1.97067 1.92240 1.88291 1.91206 1.90667 1.86594 1.94396 2.08287 2.25623 1.98465 1.91892 1.95400 1.86919 1.87001 1.86091 1.97334 1.94651 1.92085 1.87783 1.87515 1.86550 1.93832 1.94403 1.93382 1.88237 1.88125 1.88153 2.09309 2.16969 2.02032 2.09214 2.17133 2.01968 -0.00301 -3.12903 0.00567 -3.13923 3.12977 -0.01513 -0.00085 -3.12692 -3.12941 0.02615 -0.01843 3.13714 3.09318 -0.05665 -0.01777 3.11558 0.78575 -1.33328 2.93280 2.95331 0.83428 -1.18282 -1.26338 2.90077 0.88367 -1.10871 3.04882 1.00958 3.01162 0.88596 -1.15328 0.94085 -1.18481 3.05914 0.96042 3.05892 -1.12986 3.12392 -1.06077 1.03364 -1.09746 1.00105 3.09545 -0.26813 2.89257 1.83537 -1.28711 -2.38930 0.77140 -3.13258 0.01225 -0.00572 3.13911 3.12903 -0.03004 0.00420 3.12832 0.80239 -1.30223 2.93873 2.93134 0.82672 -1.21550 -1.31048 2.86809 0.82587 -3.02575 1.11374 -0.91703 1.10837 -1.03532 -3.06610 -0.95584 -3.09953 1.15288 -1.26252 2.92514 0.86004 0.91416 -1.18137 3.03672 2.96955 0.87403 -1.19107 1.23230 -0.88660 -2.95395 -0.94173 -3.06063 1.15521 -3.00138 1.16290 -0.90445 2.87044 -0.27508 -1.31961 1.81805 0.74843 -2.39709 1.27991 -1.84301 -2.85383 0.30643 -0.81523 2.34504 2.68511 -0.47115 -1.47467 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2.59742 2.67527 2.67169 1.94310 2.94509 2.93692 2.91492 2.09994 2.85677 2.09948 2.09233 2.65536 2.71288 2.93683 2.09164 2.09561 2.94910 2.92471 2.92556 2.08927 2.84223 2.09684 2.09392 2.85125 2.09183 2.09077 2.88091 2.09638 2.08527 2.87844 2.08326 2.09620 2.08946 2.08978 2.09271 1.97227 2.06808 2.24272 1.81178 2.23134 2.02450 2.02697 1.93580 1.93464 1.87811 1.94287 1.87743 1.89235 1.93424 1.89866 1.90144 1.92493 1.94567 1.85673 2.13511 2.30482 1.84314 1.96185 1.91355 1.89996 1.90777 1.90940 1.86899 1.95194 1.95644 1.86325 1.90728 1.89467 1.88780 1.89353 1.90961 1.92345 1.92809 1.94693 1.86211 1.85361 2.22730 2.20228 1.97068 1.92235 1.88298 1.91193 1.90674 1.86597 1.94397 2.08299 2.25610 1.98460 1.91896 1.95402 1.86914 1.87005 1.86091 1.97313 1.94662 1.92077 1.87788 1.87516 1.86562 1.93835 1.94403 1.93380 1.88238 1.88125 1.88152 2.09303 2.16976 2.02029 2.09210 2.17150 2.01954 -0.00256 -3.12888 0.00507 -3.13945 3.12951 -0.01501 -0.00097 -3.12714 -3.12960 0.02666 -0.01878 3.13748 3.09361 -0.05772 -0.01717 3.11468 0.78566 -1.33346 2.93252 2.95321 0.83410 -1.18311 -1.26346 2.90060 0.88339 -1.10875 3.04876 1.00949 3.01158 0.88590 -1.15336 0.94079 -1.18488 3.05904 0.96037 3.05890 -1.12991 3.12388 -1.06078 1.03360 -1.09749 1.00104 3.09542 -0.26788 2.89227 1.83570 -1.28733 -2.38895 0.77121 -3.13253 0.01194 -0.00525 3.13922 3.12929 -0.02967 0.00398 3.12821 0.80237 -1.30229 2.93862 2.93133 0.82666 -1.21560 -1.31047 2.86805 0.82578 -3.02580 1.11389 -0.91694 1.10831 -1.03518 -3.06601 -0.95583 -3.09932 1.15304 -1.26247 2.92525 0.86012 0.91420 -1.18126 3.03679 2.96950 0.87404 -1.19109 1.23174 -0.88717 -2.95469 -0.94230 -3.06121 1.15445 -3.00192 1.16236 -0.90516 2.87018 -0.27490 -1.31984 1.81827 0.74826 -2.39681 1.27806 -1.84498 -2.85584 0.30431 -0.81722 2.34292 2.68589 -0.47109 -1.47390 1.65231 0.51725 -2.63973 -2.62244 0.52939 -0.46518 2.68664 1.53810 -1.59326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.006240 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976161e-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 1 2 3 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 13 13 13 15 15 15 16 16 16 17 17 17 18 19 4 12 37 14 18 19 38 7 9 17 20 8 21 22 12 14 11 23 24 13 15 16 25 12 26 27 14 28 29 18 30 31 19 32 33 34 35 36 1.2587 1.2606 1.3933 1.3838 1.0176 1.3745 1.4157 1.4138 1.0282 1.5585 1.5542 1.5425 1.1112 1.5117 1.111 1.1072 1.4052 1.4356 1.5541 1.1068 1.109 1.5606 1.5477 1.5482 1.1056 1.504 1.1096 1.1081 1.5088 1.107 1.1064 1.5245 1.1093 1.1035 1.5232 1.1024 1.1092 1.1057 1.1059 1.1074 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 12 3 18 18 19 7 7 7 9 9 17 6 6 6 8 8 21 7 7 12 6 6 6 11 11 23 13 13 13 15 15 16 9 9 9 12 12 26 3 3 8 10 10 10 14 14 28 4 4 8 10 10 10 18 18 30 10 10 10 19 19 32 6 6 6 34 34 35 1 1 5 2 2 5 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 12 37 37 14 19 38 38 9 17 20 17 20 20 8 21 22 21 22 22 12 14 14 11 23 24 23 24 24 15 16 25 16 25 25 12 26 27 26 27 27 8 11 11 14 28 29 28 29 29 8 13 13 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 5 15 15 5 16 16 113.0003 118.4884 128.5041 103.8077 127.8421 115.9974 116.1393 110.912 110.8467 107.6093 111.3191 107.5688 108.4226 110.8256 108.7821 108.9437 110.2871 111.4869 106.3792 122.3307 132.0587 105.6038 112.4057 109.6386 108.8597 109.3064 109.4024 107.0835 111.8363 112.0967 106.7523 109.2794 108.5566 108.1673 108.4936 109.411 110.2075 110.4691 111.5527 106.6892 106.2065 127.6135 126.1797 112.9111 110.1455 107.8827 109.5529 109.244 106.9106 111.3806 119.3395 129.2726 113.7118 109.9461 111.9562 107.0967 107.1439 106.6226 113.0642 111.5266 110.0566 107.5915 107.4384 106.885 111.0578 111.3846 110.8 107.8519 107.7877 107.8038 119.925 124.3139 115.7558 119.8709 124.4082 115.7191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 12 37 4 4 37 37 3 3 19 19 38 38 18 18 38 38 9 9 9 17 17 17 20 20 20 7 7 7 17 17 17 20 20 20 7 7 7 9 9 9 20 20 20 6 6 21 21 22 22 7 7 14 14 7 7 12 12 6 6 6 23 23 23 24 24 24 15 15 15 16 16 16 25 25 25 13 13 13 16 16 16 25 25 25 13 13 13 15 15 15 25 25 25 9 9 26 26 27 27 10 10 28 28 29 29 10 10 30 30 31 31 10 10 32 32 33 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 4 4 12 12 12 12 14 14 18 18 18 18 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 14 14 8 11 8 11 8 13 1 15 1 15 2 16 2 16 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 34 35 36 34 35 36 34 35 36 12 14 12 14 12 14 3 11 3 11 4 13 4 13 12 26 27 12 26 27 12 26 27 14 28 29 14 28 29 14 28 29 18 30 31 18 30 31 18 30 31 19 32 33 19 32 33 19 32 33 3 8 3 8 3 8 4 8 4 8 4 8 1 5 1 5 1 5 2 5 2 5 2 -0.1725 -179.2801 0.3247 -179.8647 179.3223 -0.867 -0.0487 -179.1593 -179.3023 1.4984 -1.0559 179.7447 177.2261 -3.246 -1.0181 178.5098 45.0203 -76.3913 168.0373 169.2121 47.8005 -67.7709 -72.3862 166.2022 50.6308 -63.5245 174.6843 57.8444 172.5531 50.7619 -66.078 53.9068 -67.8844 175.2757 55.0278 175.2632 -64.7363 178.9873 -60.7774 59.2232 -62.8796 57.3557 177.3563 -15.363 165.7321 105.1588 -73.7461 -136.8971 44.198 -179.4839 0.702 -0.328 179.8578 179.2802 -1.7214 0.2409 179.2394 45.9735 -74.6122 168.377 167.9536 47.3678 -69.6429 -75.0847 164.3295 47.3188 -173.3629 63.8128 -52.5421 63.5047 -59.3196 -175.6745 -54.7656 -177.5899 66.0552 -72.3373 167.5982 49.2766 52.3773 -67.6873 173.9911 170.1428 50.0782 -68.2433 70.6055 -50.7986 -169.249 -53.957 -175.3611 66.1885 -171.9667 66.6292 -51.8212 164.4642 -15.7611 -75.6081 104.1666 42.8821 -137.3431 73.3335 -105.5967 -163.5127 17.5572 -46.7091 134.3608 153.8454 -26.9948 -84.4925 94.6673 29.5923 -151.2478 -150.2214 30.2748 -26.6224 153.8739 88.1474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:17,9,11,7,13,15,16,6,10,8,12,14,18,19,5,3,4,1,2/E:(6,7)(13,14)(18,19)/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:38O1O1NN2NCCC3CCCC3CC3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s6;;s9;s3s8s11;s10;s4s8s13;s10;s10;s6;s1s5s15;s2s5s16;s6;s7;s7;s9;s9;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.531039 0.000000 7.706297 6.163237 0.000000 6.539782 5.675272 1.363056 0.000000 2.266157 2.266765 6.603756 5.689730 0.000000 7.766105 4.329049 4.188790 4.696426 5.888089 0.000000 6.342251 3.548398 3.668619 3.747852 4.640122 1.550870 0.000000 6.376385 4.250476 2.244633 2.294491 4.939015 2.489450 1.481569 0.000000 8.870235 5.790590 3.812248 4.682564 7.163404 1.546580 2.556622 2.851392 0.000000 3.671334 3.641467 4.366113 3.245473 2.849193 5.469745 4.162611 3.547198 6.306765 0.000000 8.937172 6.193682 2.582492 3.714645 7.361691 2.561186 3.077772 2.572145 1.542288 5.911493 0.000000 7.669907 5.460353 1.396474 2.279248 6.271772 2.820979 2.533425 1.403776 2.464879 4.551789 1.483120 0.000000 4.111093 4.021175 3.617470 2.501336 3.386407 4.790755 3.333968 2.627283 5.438367 1.544300 5.120406 3.718302 0.000000 5.559572 4.454781 2.191892 1.371844 4.508489 3.885228 2.656691 1.433064 4.245522 2.506144 3.708499 2.262340 1.487125 0.000000 2.413037 4.151809 5.795939 4.573964 2.500852 6.751995 5.364213 4.929950 7.679223 1.537373 7.387104 6.016598 2.539159 3.857525 0.000000 4.144676 2.416012 4.741972 3.962679 2.494309 4.821477 3.757003 3.528200 5.907336 1.536590 5.697143 4.571464 2.547136 3.053917 2.513406 0.000000 8.211442 4.580720 5.672447 6.105329 6.282718 1.530262 2.527495 3.826685 2.529078 6.494981 3.906669 4.300463 5.818306 5.154057 7.602689 5.727572 0.000000 1.212078 3.598490 6.685950 5.562718 1.425804 6.785748 5.392815 5.361144 7.895406 2.554519 7.894373 6.632356 3.179572 4.563464 1.506688 2.934614 7.350337 0.000000 3.598593 1.213131 5.742999 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5.613738 9.304712 8.296284 2.587812 8.313427 8.526210 3.116984 2.465915 1.774454 0.000000 5.209536 2.613497 4.014110 3.485736 3.351212 4.264387 3.380864 2.979532 5.223521 2.205586 4.875656 3.810051 2.778184 2.731808 3.498905 1.102423 5.356152 3.960849 2.133182 3.859389 4.252087 2.830333 6.054659 5.799056 2.564850 4.871325 5.843966 3.078795 3.811983 3.851035 4.371790 0.000000 4.556609 2.953824 5.422781 4.622308 2.983747 5.985119 5.032490 4.641119 6.998895 2.192048 6.608257 5.474923 3.530653 4.039819 2.818229 1.109245 6.949281 3.350651 2.136171 5.541402 5.783306 4.326738 7.819030 7.550354 2.450274 6.548273 7.539745 3.875299 4.343034 2.671176 3.850678 1.776548 0.000000 7.831108 4.254451 6.238143 6.525699 5.890124 2.197163 2.772219 4.225821 3.524545 6.512877 4.768636 4.942280 5.869665 5.413410 7.475388 5.721996 1.105703 7.026090 5.077887 2.536327 2.931141 2.624472 3.766234 3.835026 7.245967 5.030095 5.668732 5.226315 6.786148 8.223247 8.136334 5.131498 6.559673 0.000000 9.424903 5.755172 6.320365 6.962937 7.476252 2.201411 3.524559 4.715638 2.829263 7.644618 4.230256 4.940983 6.908809 6.101869 8.796678 6.896102 1.105868 8.547595 6.532076 2.505280 3.745984 3.826186 2.545838 3.247481 8.206897 4.381726 4.956473 6.442633 7.783358 9.534557 9.418592 6.103587 7.700016 1.787517 0.000000 8.521566 5.616500 5.990099 6.433287 6.862721 2.195190 2.847431 4.162721 2.808540 7.087403 4.290871 4.660029 6.090548 5.444020 8.109047 6.634012 1.107418 7.781605 6.182963 3.097397 2.533193 3.302982 3.038068 2.641519 7.750774 4.848524 4.925613 5.476405 6.820310 8.988525 8.576612 6.009980 7.597456 1.788040 1.788356 0.000000 8.636266 7.126743 1.017558 2.080673 7.520538 4.993237 4.636227 3.226367 4.378515 5.156735 2.961813 2.168815 4.509104 3.136625 6.582950 5.553041 6.497459 7.579953 6.674085 5.027119 5.181176 5.332615 5.142097 4.642700 4.694383 3.253334 2.923880 5.273948 4.736155 7.120574 6.715945 4.832130 6.138581 7.099950 7.010715 6.779755 0.000000 2.499964 2.500495 7.398698 6.532125 1.028234 6.367804 5.182829 5.647932 7.709576 3.843819 8.031733 6.997752 4.232291 5.329661 3.416486 3.414313 6.596251 2.082693 2.082526 6.399008 5.302001 4.213192 8.551097 7.894847 4.896788 8.342465 8.984338 3.539668 4.863982 3.898563 4.160794 4.173955 3.873672 5.841180 7.535345 6.884477 8.361785 0.000000 0.6250936 0.2317012 0.1867777 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= 222 222 223 223 223 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10457 LenP2D= 33989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 223 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.069237659802 -857.975183657534 0.094054002268 -858.384832125799 -0.409648468265 -858.428286057227 -0.043453931428 -858.492800850630 -0.064514793402 -858.504272670563 -0.011471819934 -858.505358608883 -0.001085938320 -858.505420884717 -0.000062275834 -858.505434194170 -0.000013309452 -858.505522028856 -0.000087834687 -858.505522021877 0.000000006979 -858.505522355154 -0.000000333276 -858.505522442662 -0.000000087508 -858.505522476426 -0.000000033765 -858.505522478101 -0.000000001674 -858.505522478179 -0.000000000078 -858.505522478232 -0.000000000053 -858.505522478224 0.000000000008 -858.505522478 18 8.549745645267e+02 -4.944498082184e+03 1.759289357154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41321221e+00 -6.87611237e-01 -7.32987252e-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 8 8 7 7 7 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 0.054780019 0.005763684 0.046486968 -0.038186676 0.059299042 -0.018548115 -0.005516094 0.028724450 0.001751433 0.026960606 -0.015986051 0.005547814 -0.006239934 -0.016715823 -0.007636250 0.000318425 0.003230214 -0.000430201 0.003968464 0.011440821 0.000377639 -0.001444106 -0.016986848 -0.002380828 -0.001725167 0.000751218 -0.000278849 0.005323472 -0.010425787 -0.005440675 -0.011499034 -0.003344261 -0.004975414 0.006200317 -0.006599247 0.000837170 0.003859495 -0.005511970 0.009312090 -0.022187889 -0.002631276 -0.001408202 0.002343180 -0.015809175 -0.004262917 -0.010931291 -0.010158106 -0.010733616 0.002094486 0.004051990 -0.004321394 -0.039986694 0.007659576 -0.033383907 0.038580138 -0.035579194 0.019870054 -0.000820003 -0.000452371 0.004360565 -0.002071602 0.002441227 0.000493882 -0.003962093 0.000138504 0.000882206 -0.000575724 0.000755625 -0.001270261 0.001426568 0.000087533 0.001495961 0.000033417 0.007822511 0.005876305 -0.001031896 0.001204537 0.000403205 -0.000546707 -0.000419232 -0.000163765 -0.000046886 -0.000398298 -0.002284185 -0.000050763 0.001557954 -0.004506282 -0.000946706 0.003409502 0.000490745 -0.000361149 0.006400794 -0.001197303 0.007529901 0.003124548 0.002967542 0.002141877 0.001247483 0.002237545 0.004828136 0.002630295 -0.001090753 -0.005978997 0.002649778 -0.003405075 -0.001360980 -0.001525262 0.007583525 -0.003750341 -0.008290188 -0.002052199 -0.001167767 -0.003558197 -0.001204460 0.059299042 0.013705830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.518158049256 -858.518178739767 -0.000020690512 -858.518178485870 0.000000253897 -858.518178836334 -0.000000350464 -858.518178864936 -0.000000028602 -858.518178869826 -0.000000004890 -858.518178870242 -0.000000000415 -858.518178870256 -0.000000000015 -858.518178870253 0.000000000004 -858.518178870 9 8.543463509953e+02 -4.905235668190e+03 1.740012106153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 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 -18.761705 -18.760797 -14.062427 -14.054899 -14.012490 -10.027712 -10.027437 -9.937285 -9.928211 -9.922988 -9.920981 -9.920265 -9.916094 -9.907590 -9.904619 -9.900148 -9.897490 -9.896788 -9.881260 -0.981961 -0.965160 -0.949882 -0.861772 -0.771705 -0.764313 -0.744856 -0.700098 -0.682166 -0.678388 -0.657664 -0.617352 -0.588717 -0.579199 -0.573315 -0.535018 -0.520952 -0.500206 -0.493852 -0.471405 -0.447286 -0.442644 -0.423414 -0.415608 -0.411099 -0.402316 -0.398383 -0.388165 -0.380832 -0.380429 -0.371188 -0.368245 -0.363984 -0.355830 -0.348624 -0.341130 -0.330825 -0.321134 -0.319611 -0.318121 -0.311529 -0.306782 -0.287988 -0.280664 -0.274684 -0.253149 -0.234862 -0.231056 -0.216836 -0.214018 -0.200692 -0.080015 -0.023778 -0.021071 0.027281 0.052795 0.064787 0.081980 0.086149 0.086285 0.088040 0.100501 0.107740 0.114484 0.118809 0.126132 0.128943 0.130431 0.137488 0.144596 0.147422 0.150888 0.155705 0.161390 0.167573 0.169594 0.175161 0.178531 0.179059 0.185121 0.192606 0.199914 0.203644 0.205817 0.214785 0.219132 0.225338 0.233876 0.246090 0.258004 0.260253 0.268884 0.273991 0.285680 0.291467 0.298411 0.302126 0.307172 0.317978 0.321807 0.325818 0.335029 0.335920 0.345336 0.349123 0.357746 0.372329 0.375180 0.379632 0.392148 0.395485 0.404013 0.411088 0.415629 0.424889 0.433343 0.441703 0.442523 0.451631 0.457519 0.458373 0.485664 0.491092 0.497697 0.500886 0.514283 0.515853 0.521055 0.527892 0.539475 0.549355 0.562111 0.583820 0.593844 0.597383 0.623293 0.633754 0.647408 0.662296 0.666338 0.710675 0.713497 0.729854 0.743081 0.766624 0.769314 0.779894 0.797037 0.808416 0.823233 0.835410 0.858639 0.875534 0.884867 0.896094 0.902881 0.940983 0.949458 0.968640 0.978398 1.006564 1.013086 1.029028 1.049916 1.067751 1.075297 1.092330 1.103723 1.112001 1.116313 1.131472 1.147708 1.157315 1.164032 1.202131 1.222811 1.237637 1.242835 1.287470 1.300487 1.336332 1.362965 1.373144 1.386137 1.446209 1.476244 1.506878 1.543891 1.676321 1.712124 22.354525 22.404930 22.449208 22.537659 22.563045 22.597688 22.618940 22.636980 22.650628 22.659985 22.676068 22.691253 22.704228 22.794624 31.456748 31.466080 31.557939 41.535919 41.548456 29.117067 29.117133 22.044978 22.043336 22.048336 15.957932 15.957903 15.954429 15.958767 15.955254 15.953413 15.955077 15.957299 15.956043 15.959608 15.958086 15.952890 15.956446 15.956804 2.411171 2.626690 1.903337 2.255869 1.555624 1.430670 1.709368 1.591120 1.659546 1.512648 1.517636 1.456868 1.820566 1.483266 1.464456 1.480217 1.476147 1.486559 1.332537 1.210805 1.242039 1.417627 1.206986 1.176131 1.337818 1.624344 1.024705 1.437449 1.272376 1.481870 2.081370 1.437919 1.348999 1.526666 1.329417 1.173563 1.187525 1.558624 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85914 0.97744 0.85490 1.02965 1.32038 1.02080 0.28786 0.43970 0.29730 1.13253 0.85914 0.97564 0.86001 1.12772 1.12912 1.11480 0.37191 0.27704 0.38312 1.15923 0.83101 0.83237 0.75877 0.94612 1.00558 1.12686 0.15973 0.20634 0.41852 1.16004 0.83001 0.90353 0.82368 0.81969 1.08793 0.91574 0.02213 0.23024 0.27414 1.15926 0.83097 0.83758 0.71490 1.04729 0.99456 1.06306 0.23672 0.18073 0.29003 1.17435 0.81417 0.72318 0.54775 0.84532 0.85902 0.90010 0.02244 0.00031 0.14215 1.17425 0.81409 0.71876 0.68493 0.90034 0.86638 0.91216 0.17563 0.11105 0.18268 1.17428 0.81387 0.74278 0.44295 0.88562 0.90511 0.83411 -0.03365 -0.04833 0.22262 1.17431 0.81422 0.72330 0.63769 0.89255 0.85055 0.90641 0.15724 0.06326 0.20023 1.17434 0.81412 0.72129 0.58924 0.84375 0.90515 0.86080 -0.02128 0.17204 0.03993 1.17424 0.81422 0.72077 0.64470 0.87469 0.88821 0.91922 0.14243 0.13809 0.19690 1.17434 0.81401 0.75361 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N 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 -0.219698 -0.231051 -0.444548 -0.067127 -0.355116 -0.028790 -0.540280 0.060636 -0.419775 -0.099372 -0.513470 0.240198 -0.513838 0.021929 -0.525888 -0.524014 -0.754213 0.155228 0.156387 0.218696 0.210312 0.247027 0.208412 0.212577 0.261907 0.228103 0.221392 0.224328 0.223941 0.251154 0.256835 0.274672 0.247313 0.228263 0.217563 0.207142 0.316240 0.346925 0.00000 -1.51917845e+00 -7.67745117e-01 -6.65970286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8614 -1.9514 -1.6927 4.6458 -111.0684 -116.7460 -116.2057 -0.3770 -7.4002 6.8002 3.6050 -2.0726 -1.5323 -0.3770 -7.4002 6.8002 -119.7415 -24.6716 -29.5189 -7.0880 -42.9688 -76.6989 -9.0491 -12.2665 -0.9772 -3.8690 -5799.5499 -1881.2464 -504.6048 44.8535 -339.5275 135.5115 83.7469 -102.5172 26.5256 -1051.1586 -1065.5089 -408.5948 3.3682 34.7525 -17.7628 0 -858.5181789 6.511E-9 2.42E-5 2.6802099,-1.5409557,-1.1392542,-0.2802751,-5.5018629,5.0557535 C01[X(C14H19N3O2)] -1.5191785 -0.7677451 -0.6659703 @ 0.000045915 0.000005986 0.000003301 0.000017739 0.000026555 -0.000025632 0.000063793 -0.000063296 0.000060338 -0.000054609 0.000010970 -0.000057194 0.000041082 -0.000009793 -0.000023516 0.000002186 -0.000002993 0.000007087 -0.000001624 0.000012973 0.000005363 -0.000006595 -0.000027167 0.000050502 -0.000003986 0.000013685 0.000009053 -0.000000278 0.000043888 0.000035915 0.000003026 -0.000018166 -0.000025811 -0.000007316 0.000064323 -0.000041933 0.000008664 -0.000004443 -0.000010429 0.000007654 0.000015443 -0.000013806 0.000017673 -0.000012223 -0.000015618 0.000003186 0.000006109 -0.000051889 0.000001839 0.000016346 0.000002978 -0.000092128 0.000006474 -0.000012398 -0.000054594 -0.000041406 0.000085467 0.000003120 0.000001740 -0.000002295 -0.000004188 -0.000001897 -0.000001263 -0.000001922 -0.000010343 0.000003565 0.000005983 0.000000873 0.000008061 0.000001764 0.000002057 -0.000002082 -0.000009099 -0.000018101 -0.000016272 -0.000004132 0.000000496 0.000005414 0.000007145 0.000007947 0.000014669 0.000002245 -0.000005461 -0.000007619 -0.000005893 -0.000001586 0.000002797 0.000006491 -0.000008017 -0.000000179 -0.000005406 -0.000004410 -0.000007854 0.000002721 -0.000002380 0.000001616 0.000006979 -0.000013319 0.000000216 -0.000008656 -0.000008080 0.000007165 0.000010719 -0.000003297 0.000013018 0.000005459 0.000002028 -0.000009415 -0.000007890 0.000022281 0.000013623 0.000002933 -0.000003795 -0.000004941 242.1686999999999 AuxInfo=1/0/N:17,9,11,7,13,15,16,6,10,8,12,14,18,19,5,3,4,1,2/E:(6,7)(13,14)(18,19)/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:38O1O1NN2NCCC3CCCC3CC3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s6;;s9;s3s8s11;s10;s4s8s13;s10;s10;s6;s1s5s15;s2s5s16;s6;s7;s7;s9;s9;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000278297 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:17,9,11,7,13,15,16,6,10,8,12,14,18,19,5,3,4,1,2/E:(6,7)(13,14)(18,19)/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:38O1O1NN2NCCC3CCCC3CC3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s6;;s9;s3s8s11;s10;s4s8s13;s10;s10;s6;s1s5s15;s2s5s16;s6;s7;s7;s9;s9;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17183.inp" -scrdir="/scratch/" chk=000278297-Freq.chk nprocshared=4 mem=3GB #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 000278297 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 16 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000035 0.055942 0.017940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.125111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.3590562741 228 532 228 70 70 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 38 38 38 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 0 242.1686999999999 AuxInfo=1/0/N:17,9,11,7,13,15,16,6,10,8,12,14,18,19,5,3,4,1,2/E:(6,7)(13,14)(18,19)/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:38O1O1NN2NCCC3CCCC3CC3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s6;;s9;s3s8s11;s10;s4s8s13;s10;s10;s6;s1s5s15;s2s5s16;s6;s7;s7;s9;s9;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629051 0.000000 7.768232 6.196465 0.000000 6.582798 5.706058 1.393301 0.000000 2.316559 2.315888 6.587286 5.655444 0.000000 7.916526 4.628364 4.208919 4.766053 6.057341 0.000000 6.476609 3.846147 3.681272 3.803924 4.795207 1.558465 0.000000 6.476198 4.420763 2.230465 2.321409 5.012265 2.527728 1.511742 0.000000 9.002770 6.060829 3.815980 4.732217 7.309613 1.554156 2.563839 2.868826 0.000000 3.727330 3.709419 4.368919 3.208976 2.835995 5.660601 4.334807 3.648558 6.446955 0.000000 9.058324 6.358019 2.591867 3.771127 7.450318 2.582991 3.102217 2.594589 1.554090 6.017561 0.000000 7.761507 5.578413 1.383838 2.315827 6.316893 2.851906 2.555783 1.405179 2.481973 4.618773 1.504041 0.000000 4.174562 4.119686 3.619973 2.489620 3.397140 4.868177 3.403877 2.660779 5.490670 1.560628 5.171816 3.744711 0.000000 5.643101 4.551198 2.178236 1.374515 4.531944 3.928494 2.693313 1.435589 4.262955 2.558418 3.731073 2.262888 1.508826 0.000000 2.464116 4.215886 5.820463 4.565227 2.490774 6.932918 5.524084 5.028307 7.815508 1.547718 7.497100 6.090536 2.574459 3.921820 0.000000 4.212469 2.465669 4.728460 3.916139 2.487557 5.104299 4.018411 3.673371 6.127024 1.548152 5.837350 4.658128 2.578771 3.108922 2.524771 0.000000 8.392859 4.986389 5.708016 6.189001 6.523543 1.542500 2.553251 3.882192 2.556918 6.719724 3.943723 4.348121 5.917652 5.215144 7.819538 6.068265 0.000000 1.258701 3.654503 6.708908 5.564678 1.415703 6.937003 5.528407 5.443855 8.021426 2.572389 7.993611 6.697393 3.214703 4.618072 1.524495 2.955103 7.543732 0.000000 3.653213 1.260649 5.753544 5.016793 1.413783 5.063475 3.975450 4.180782 6.342144 2.562138 6.421101 5.387489 3.189452 3.915462 2.956819 1.523195 5.662986 2.541413 0.000000 8.067909 4.334020 4.300758 4.885902 6.039497 1.111240 2.170601 2.850919 2.166304 5.600800 2.748333 3.042334 5.093781 4.144791 6.929144 4.809110 2.167382 6.998322 4.865808 0.000000 6.451379 4.417633 4.238807 4.269612 5.032938 2.185887 1.111004 2.164341 2.932717 4.795453 3.690124 3.187022 3.623523 3.126033 5.803862 4.708685 2.687772 5.667770 4.491367 3.076551 0.000000 5.763919 2.762090 4.349330 4.232073 3.884735 2.185197 1.107209 2.176574 3.506142 3.916835 4.013637 3.373422 3.287322 2.985218 4.976905 3.336762 2.849169 4.797217 3.011876 2.427403 1.775953 0.000000 9.990586 6.755271 4.711372 5.735786 8.203232 2.190160 3.520048 3.933395 1.106849 7.450042 2.185803 3.433113 6.564345 5.330477 8.831463 7.008009 2.727891 9.000448 7.175382 2.547994 3.875678 4.347159 0.000000 9.029638 6.540991 4.075653 4.894791 7.536063 2.181609 2.773068 3.103604 1.108952 6.709802 2.188609 2.849295 5.546742 4.397781 7.990191 6.591714 2.839185 8.149185 6.736787 3.081126 2.711972 3.821895 1.782148 0.000000 4.588205 4.573919 4.072365 2.872310 3.874217 6.130815 4.918329 3.946812 6.728311 1.105579 6.047180 4.621584 2.156966 2.727478 2.169524 2.164811 7.343918 3.498951 3.490132 5.991700 5.464938 4.653297 7.714599 7.041498 0.000000 9.497935 6.426074 3.034008 4.235904 7.740953 2.947568 3.682476 3.217331 2.189203 6.303213 1.109601 2.158839 5.703514 4.281758 7.826757 5.921421 4.282089 8.363544 6.576427 2.684490 4.462090 4.402610 2.438075 3.089829 6.252707 0.000000 9.854899 7.420361 2.863911 4.162916 8.384351 3.531243 4.016231 3.402754 2.198327 6.786606 1.108061 2.171264 5.843750 4.369477 8.251827 6.770404 4.748750 8.826068 7.418461 3.805568 4.415751 5.004046 2.592214 2.452502 6.727277 1.779099 0.000000 3.777519 3.659722 4.313189 3.381937 2.892680 4.584618 3.038217 2.808173 5.395148 2.202466 5.394810 4.112866 1.106955 2.149386 2.857328 2.826329 5.389522 2.932209 2.866715 4.933436 3.043795 2.772435 6.450990 5.368231 3.083702 5.990686 6.126405 0.000000 4.243257 5.134313 3.968237 2.701374 4.060200 5.736512 4.261823 3.419107 6.186516 2.172567 5.792900 4.333004 1.106383 2.145004 2.731939 3.513173 6.773941 3.514325 4.128332 6.059057 4.291849 4.274733 7.285444 6.098335 2.499741 6.415791 6.308995 1.778180 0.000000 2.923715 4.607584 6.437287 5.201904 3.008364 7.688662 6.367005 5.827797 8.592572 2.190323 8.183249 6.793737 3.524215 4.722386 1.109347 2.829545 8.607464 2.132863 3.385180 7.552599 6.756571 5.761941 9.572590 8.861191 2.443854 8.394669 8.957053 3.902271 3.695220 0.000000 2.614650 5.194817 6.010815 4.663876 3.342309 7.496090 6.017432 5.409522 8.244198 2.211389 7.879735 6.417804 2.768955 4.167257 1.103480 3.502260 8.403542 2.129205 3.951261 7.609903 6.154263 5.613738 9.304712 8.296284 2.587811 8.313427 8.526211 3.116984 2.465915 1.774454 0.000000 5.209536 2.613496 4.014110 3.485737 3.351212 4.264387 3.380864 2.979532 5.223521 2.205586 4.875656 3.810052 2.778185 2.731808 3.498906 1.102422 5.356152 3.960849 2.133182 3.859389 4.252086 2.830334 6.054659 5.799056 2.564850 4.871325 5.843966 3.078795 3.811983 3.851035 4.371791 0.000000 4.556608 2.953824 5.422781 4.622308 2.983746 5.985119 5.032490 4.641119 6.998894 2.192047 6.608257 5.474923 3.530653 4.039819 2.818229 1.109245 6.949281 3.350650 2.136171 5.541401 5.783306 4.326738 7.819030 7.550353 2.450273 6.548273 7.539745 3.875298 4.343033 2.671176 3.850677 1.776549 0.000000 7.831108 4.254451 6.238143 6.525699 5.890124 2.197163 2.772218 4.225821 3.524545 6.512876 4.768636 4.942280 5.869665 5.413410 7.475388 5.721996 1.105703 7.026090 5.077887 2.536327 2.931141 2.624472 3.766234 3.835026 7.245966 5.030095 5.668732 5.226315 6.786148 8.223248 8.136334 5.131498 6.559673 0.000000 9.424903 5.755172 6.320365 6.962937 7.476252 2.201411 3.524558 4.715638 2.829263 7.644618 4.230256 4.940983 6.908809 6.101868 8.796678 6.896101 1.105867 8.547595 6.532076 2.505280 3.745984 3.826185 2.545838 3.247480 8.206897 4.381726 4.956472 6.442633 7.783358 9.534557 9.418592 6.103587 7.700016 1.787517 0.000000 8.521566 5.616501 5.990099 6.433288 6.862722 2.195190 2.847431 4.162722 2.808540 7.087403 4.290871 4.660029 6.090549 5.444020 8.109048 6.634012 1.107417 7.781606 6.182963 3.097398 2.533194 3.302982 3.038068 2.641519 7.750774 4.848524 4.925613 5.476406 6.820311 8.988526 8.576613 6.009981 7.597456 1.788039 1.788355 0.000000 8.636267 7.126743 1.017558 2.080674 7.520538 4.993237 4.636228 3.226368 4.378515 5.156735 2.961814 2.168815 4.509105 3.136625 6.582951 5.553041 6.497459 7.579954 6.674085 5.027119 5.181176 5.332615 5.142097 4.642701 4.694383 3.253333 2.923881 5.273948 4.736156 7.120575 6.715945 4.832130 6.138582 7.099950 7.010715 6.779756 0.000000 2.499964 2.500495 7.398697 6.532125 1.028235 6.367804 5.182829 5.647932 7.709575 3.843819 8.031733 6.997752 4.232291 5.329661 3.416486 3.414313 6.596250 2.082694 2.082526 6.399007 5.302001 4.213191 8.551097 7.894846 4.896788 8.342464 8.984338 3.539667 4.863982 3.898564 4.160794 4.173955 3.873672 5.841179 7.535345 6.884477 8.361785 0.000000 C14H19N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:17,9,11,7,13,15,16,6,10,8,12,14,18,19,5,3,4,1,2/E:(6,7)(13,14)(18,19)/CRV:10.3,11.3,12.3,13.3,14.3,17.2,18.1,19.1/rA:38O1O1NN2NCCC3CCCC3CC3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s7;s6;;s9;s3s8s11;s10;s4s8s13;s10;s10;s6;s1s5s15;s2s5s16;s6;s7;s7;s9;s9;s10;s11;s11;s13;s13;s15;s15;s16;s16;s17;s17;s17;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6250936 0.2317012 0.1867777 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= 11628 NPrTT= 59109 LenC2= 10457 LenP2D= 33989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.07D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.083755818553 -858.206428413569 -0.122672595016 -858.333232609091 -0.126804195522 -857.526520437199 0.806712171891 -858.458104308347 -0.931583871147 -858.507585489423 -0.049481181076 -858.517529429572 -0.009943940149 -858.517977515187 -0.000448085615 -858.517999129136 -0.000021613949 -858.518005976138 -0.000006847002 -858.518194192697 -0.000188216559 -858.518194206703 -0.000000014007 -858.518194239496 -0.000000032793 -858.518194628557 -0.000000389061 -858.518194634338 -0.000000005782 -858.518194635028 -0.000000000690 -858.518194635086 -0.000000000058 -858.518194635134 -0.000000000048 -858.518194635 18 8.543463104420e+02 -4.905235781381e+03 1.740012220030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790238. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.69D+02 8.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.09D+02 2.40D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.59D-01 4.71D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.21D-04 1.35D-03. 68 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.78D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.69D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 7.48D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.433 8.849 172.703 20.683 -3.129 126.048 333.619 26.918 311.273 63.569 -0.892 237.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3081.200S 2018-03-25T15:22:20.000+02:00 -18.76170 -18.76079 -14.06242 -14.05490 -14.01249 -10.02771 -10.02744 -9.93728 -9.92821 -9.92299 -9.92098 -9.92027 -9.91610 -9.90759 -9.90462 -9.90015 -9.89748 -9.89679 -9.88126 -0.98196 -0.96516 -0.94988 -0.86177 -0.77170 -0.76431 -0.74486 -0.70010 -0.68217 -0.67839 -0.65766 -0.61735 -0.58872 -0.57920 -0.57331 -0.53502 -0.52095 -0.50021 -0.49385 -0.47140 -0.44729 -0.44264 -0.42341 -0.41561 -0.41110 -0.40232 -0.39838 -0.38816 -0.38083 -0.38043 -0.37119 -0.36825 -0.36398 -0.35583 -0.34862 -0.34113 -0.33082 -0.32113 -0.31961 -0.31812 -0.31153 -0.30678 -0.28799 -0.28066 -0.27468 -0.25315 -0.23486 -0.23105 -0.21684 -0.21401 -0.20069 -0.08001 -0.02378 -0.02107 0.02729 0.05280 0.06478 0.08198 0.08615 0.08629 0.08804 0.10050 0.10774 0.11449 0.11881 0.12613 0.12894 0.13043 0.13748 0.14460 0.14741 0.15089 0.15571 0.16139 0.16757 0.16959 0.17516 0.17853 0.17906 0.18513 0.19261 0.19992 0.20364 0.20582 0.21478 0.21913 0.22534 0.23388 0.24610 0.25801 0.26026 0.26889 0.27399 0.28567 0.29146 0.29841 0.30212 0.30717 0.31797 0.32182 0.32583 0.33503 0.33592 0.34536 0.34912 0.35775 0.37232 0.37519 0.37963 0.39215 0.39549 0.40402 0.41109 0.41565 0.42489 0.43334 0.44170 0.44254 0.45163 0.45751 0.45837 0.48567 0.49109 0.49770 0.50091 0.51429 0.51586 0.52105 0.52789 0.53948 0.54936 0.56213 0.58383 0.59384 0.59739 0.62330 0.63376 0.64740 0.66230 0.66635 0.71067 0.71351 0.72986 0.74309 0.76663 0.76931 0.77990 0.79705 0.80842 0.82323 0.83542 0.85865 0.87554 0.88488 0.89610 0.90288 0.94099 0.94946 0.96864 0.97840 1.00657 1.01309 1.02903 1.04992 1.06775 1.07530 1.09233 1.10373 1.11200 1.11631 1.13148 1.14771 1.15731 1.16403 1.20213 1.22281 1.23764 1.24284 1.28748 1.30049 1.33633 1.36298 1.37314 1.38614 1.44621 1.47625 1.50687 1.54390 1.67633 1.71213 22.35453 22.40493 22.44921 22.53766 22.56305 22.59769 22.61894 22.63698 22.65063 22.65999 22.67607 22.69125 22.70423 22.79463 31.45674 31.46608 31.55794 41.53592 41.54846 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 O O N N N 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 -0.219704 -0.231067 -0.444582 -0.067135 -0.355134 -0.028793 -0.540292 0.060675 -0.419867 -0.099273 -0.513483 0.240256 -0.513792 0.021939 -0.526020 -0.524125 -0.754220 0.155240 0.156477 0.218706 0.210313 0.247039 0.208433 0.212604 0.261892 0.228106 0.221395 0.224292 0.223915 0.251191 0.256851 0.274679 0.247331 0.228269 0.217570 0.207150 0.316238 0.346924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.219704 -0.231067 -0.128344 -0.067135 -0.008209 0.189913 -0.082940 0.060675 0.001170 0.162620 -0.063983 0.240256 -0.065585 0.021939 -0.017977 -0.002115 -0.101232 0.155240 0.156477 0.00000 1.53623200e+00 -7.55680263e-01 6.40338784e-01 2.03432503e+02 8.84872271e+00 1.72702527e+02 2.06829755e+01 -3.12921262e+00 1.26047799e+02 -5.4244 -0.0007 -0.0006 -0.0002 3.4471 9.1572 22.4264 36.8092 48.1068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0429 36.7910 48.0714 78.0843 86.3861 100.3211 146.5316 152.4333 196.1783 214.7177 223.2501 274.2102 282.4874 307.0118 313.1317 355.6726 380.9703 402.1052 407.4153 446.3122 467.0981 490.7557 506.2449 515.9142 530.4532 574.3374 589.5390 635.7929 655.1341 663.9677 701.1440 730.7951 786.0806 792.0253 803.6515 825.5615 851.4030 870.8662 872.0073 912.3436 917.0499 928.1206 938.8381 950.8299 955.3937 1014.8447 1023.9906 1064.6336 1083.1990 1088.2637 1096.1515 1123.1947 1135.4552 1145.0914 1146.8214 1159.8477 1203.9981 1209.2159 1220.9396 1242.8791 1251.6016 1273.9798 1275.1929 1289.3167 1300.1196 1303.4390 1317.1724 1322.3533 1332.7368 1336.9704 1347.9016 1354.7458 1358.3180 1370.5979 1384.9298 1388.5717 1438.0508 1445.2559 1448.8251 1457.1824 1460.9318 1466.0448 1470.6319 1476.2317 1479.5587 1495.1506 1582.9104 1633.4589 1640.9401 2947.3868 2961.4304 2962.0255 2967.7942 2978.8328 2984.3831 2985.5727 2990.5588 3014.3094 3018.6352 3026.4678 3042.8350 3050.8003 3062.4717 3070.7567 3074.3125 3080.5784 3480.3310 3611.7958 5.3642 5.4532 6.0464 3.8144 3.4738 5.9885 3.7037 4.9301 2.7954 1.5192 1.3500 2.5384 2.7407 2.3538 2.8880 8.0306 4.6962 2.3770 2.7947 3.3256 3.6094 3.3899 4.2122 4.4640 2.6574 2.1064 3.2716 2.1383 2.8804 4.6172 4.3933 4.0579 3.1025 1.9947 1.5025 2.9110 2.1880 2.4976 1.9957 2.0048 2.0160 1.8443 2.7385 1.4075 2.4870 2.8980 2.3005 2.3186 2.3379 1.9398 1.7871 3.3975 1.5879 1.3601 1.3699 1.7152 2.2177 1.4553 1.6610 1.4048 1.4997 1.7275 1.7006 1.3643 1.8558 1.5183 1.9179 1.7972 1.5162 1.6157 1.4946 1.5307 1.6812 1.8616 2.1597 1.2246 1.0812 2.5070 1.1880 1.1114 1.1259 1.1415 1.2029 1.0637 1.0587 5.5145 5.1778 8.8450 6.1535 1.0687 1.0693 1.0689 1.0369 1.0642 1.0659 1.0667 1.0611 1.0961 1.0958 1.0872 1.1026 1.1003 1.0989 1.0994 1.0941 1.0937 1.0759 1.0819 0.0015 0.0043 0.0082 0.0137 0.0153 0.0355 0.0469 0.0675 0.0634 0.0413 0.0396 0.1125 0.1289 0.1307 0.1668 0.5986 0.4016 0.2264 0.2733 0.3903 0.4640 0.4810 0.6360 0.7001 0.4406 0.4094 0.6699 0.5093 0.7284 1.1993 1.2725 1.2768 1.1295 0.7372 0.5718 1.1689 0.9345 1.1160 0.8941 0.9832 0.9989 0.9361 1.4221 0.7497 1.3375 1.7585 1.4212 1.5484 1.6162 1.3536 1.2652 2.5254 1.2062 1.0508 1.0615 1.3595 1.8941 1.2537 1.4588 1.2786 1.3841 1.6519 1.6293 1.3362 1.8482 1.5198 1.9605 1.8516 1.5867 1.7016 1.5999 1.6552 1.8276 2.0604 2.4406 1.3911 1.3174 3.0853 1.4692 1.3904 1.4159 1.4455 1.5328 1.3658 1.3655 7.2632 7.6438 13.9049 9.7624 5.4699 5.5251 5.5253 5.3808 5.5637 5.5936 5.6021 5.5910 5.8678 5.8833 5.8673 6.0151 6.0335 6.0723 6.1082 6.0924 6.1152 7.6785 8.3154 0.5987 1.6165 0.0512 1.2330 0.1554 4.0892 3.4938 3.7281 0.2305 1.2524 0.5282 0.1864 6.0890 2.0616 8.2836 14.1516 0.1745 9.2061 2.0276 5.5517 11.4542 1.3416 1.3062 10.4236 3.4137 42.1081 10.1199 27.9299 24.0615 0.0934 1.6620 1.1637 10.7103 6.3498 70.4431 34.4905 4.6374 0.8403 11.5984 2.3158 1.7437 1.4611 9.8327 3.9888 9.5990 2.5661 4.2420 3.0839 5.2445 8.1488 1.2298 6.3857 9.5138 12.3190 115.9970 1.9778 4.7723 1.1845 40.1082 1.7185 6.6739 130.0583 58.9069 1.7451 28.2153 7.3956 23.8803 11.0804 13.8912 16.0263 11.1653 16.9744 2.6659 14.7909 0.3357 14.0565 9.9087 13.9228 17.7934 2.2586 15.1018 1.2291 3.3867 9.9197 10.1023 21.3749 13.1992 164.6292 410.9844 12.3934 5.0294 58.3231 27.5195 55.4135 24.1143 7.9589 20.1001 41.0329 11.5037 8.9459 35.2462 22.8514 62.9904 37.6928 10.0278 4.9261 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