Gaussian 09 GINC-KIMIK2019 CBGUSER 000238247 EM64L-G09RevD.01 5-Feb-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 190.13389999999993 0 1 AuxInfo=1/0/N:12,13,11,14,15,7,9,8,10,5,4,6,3,1,2/E:(1,2)(4,5)(14,15)/rA:38OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s5;s4s6;s5s6;s3s4;s4;s5;s5;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27494.inp" -scrdir="/scratch/" chk=000238247.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238247 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 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 6 14 6 15 10 37 38 7 8 10 11 7 9 12 13 8 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 33 34 35 36 1.4822 1.472 1.4755 1.4728 1.4963 1.0299 1.03 1.5693 1.5632 1.5645 1.5499 1.5674 1.5628 1.555 1.5524 1.5483 1.5389 1.1092 1.1104 1.1082 1.1078 1.1077 1.1058 1.1021 1.109 1.1052 1.1057 1.1044 1.0955 1.1053 1.1057 1.1057 1.1056 1.1058 1.5513 1.1039 1.1063 1.1067 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 37 7 7 7 8 8 10 7 7 7 9 9 12 1 1 1 2 2 8 4 4 4 5 5 16 4 4 4 6 6 18 5 5 5 6 6 20 3 3 3 4 4 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 1 15 15 33 2 2 2 14 14 35 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 37 38 38 8 10 11 10 11 11 9 12 13 12 13 13 2 8 9 8 9 9 5 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 110.4358 110.3737 111.236 111.2625 107.949 107.6418 116.8611 107.7861 109.6682 108.531 106.0954 108.565 115.0577 107.3738 111.4619 108.0686 106.0044 104.2391 108.6477 107.0968 112.6991 110.7607 112.8539 120.6878 110.2542 104.9201 109.3653 105.4812 104.7716 116.6085 109.904 108.347 109.7785 105.5629 106.0349 116.4095 109.0624 110.2059 105.5775 108.6797 106.3679 112.897 113.3278 107.0369 110.4087 106.8391 105.8031 111.5035 110.985 110.7163 108.1408 108.5661 106.7614 113.0809 110.0061 111.1358 106.129 108.6664 107.5601 111.0672 111.4441 111.0999 107.7411 107.5305 107.7808 105.4829 107.4624 109.5245 112.7009 112.1715 109.298 105.3428 109.7104 106.9525 112.345 112.9238 109.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 6 15 15 15 6 6 6 37 37 37 38 38 38 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 9 9 9 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 1 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 14 14 14 14 14 14 14 14 14 6 6 6 14 14 14 6 6 6 15 15 15 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 2 8 9 15 33 34 1 8 9 14 35 36 4 22 23 4 22 23 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 4 16 17 4 16 17 4 16 17 6 20 21 6 20 21 6 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 35 36 2 35 36 2 35 36 19.0771 -101.3085 136.5069 -10.6057 -131.0658 110.3054 -20.5794 97.0485 -135.4495 14.3492 -106.7863 134.7393 -54.0437 72.4245 -171.3225 -174.4405 -47.9723 68.2807 -47.4554 -176.505 71.1876 76.391 -52.6586 -164.966 -164.3445 66.606 -45.7014 46.747 172.472 -72.0872 -81.3629 44.3621 159.8029 163.1491 -71.126 44.3149 58.0923 -69.9174 175.4877 -179.1017 52.8885 -61.7064 -62.0745 169.9157 55.3208 53.2403 173.8732 -67.7489 -63.0688 57.5641 175.9421 179.1446 -60.2225 58.1554 47.0675 176.5091 -71.2947 -78.6008 50.8408 163.0369 163.6769 -66.8816 45.3146 -45.5518 73.7119 -169.8723 82.1902 -158.5461 -42.1303 -161.7136 -42.4499 73.9659 70.2403 -171.3014 -52.2896 -53.916 64.5423 -176.4458 -171.2687 -52.8103 66.2015 -176.8906 -56.7493 63.4644 -59.9555 60.1857 -179.6006 59.6454 179.7866 -59.9997 -168.3908 65.8214 -48.0611 76.6135 -49.1743 -163.0568 -49.7748 -175.5626 70.5549 168.3129 47.1813 -66.5888 -78.6202 160.2483 46.4781 48.797 -72.3345 173.8953 -2.1945 117.2054 -118.574 114.7679 -125.8322 -1.6116 -121.3622 -1.9622 122.2583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 46137 LenC2= 8870 LenP2D= 29510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.66D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00136 0.00225 0.00232 0.00246 0.00485 0.00531 0.00584 0.00610 0.00647 0.02030 0.02207 0.02424 0.03806 0.03956 0.04181 0.04336 0.04558 0.04612 0.04630 0.04856 0.04954 0.05084 0.05271 0.05341 0.05398 0.05417 0.05419 0.05457 0.05518 0.05582 0.05591 0.05901 0.06078 0.06140 0.06791 0.07289 0.08155 0.08636 0.08902 0.08956 0.09163 0.09623 0.09738 0.10143 0.10804 0.11167 0.11801 0.12278 0.12897 0.13309 0.13736 0.14791 0.15288 0.15583 0.15732 0.15887 0.15986 0.15994 0.16002 0.16005 0.16029 0.16058 0.16096 0.16762 0.17635 0.20127 0.22524 0.23558 0.24905 0.25363 0.25589 0.26130 0.26609 0.27169 0.27295 0.27687 0.28059 0.28890 0.29610 0.31364 0.31532 0.31891 0.32590 0.32688 0.32727 0.32826 0.32848 0.32932 0.33015 0.33020 0.33053 0.33063 0.33072 0.33089 0.33105 0.33121 0.33174 0.33198 0.33336 0.33455 0.33668 0.33994 0.34242 0.34697 0.37185 0.42971 0.45232 RFO step: Lambda=-1.03938942D-07. 1 2 0.00034027 0.00000017 0.00000357 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.84011 2.79010 2.81903 2.79240 2.79518 1.93468 1.93247 2.94882 2.94361 2.96180 2.93210 2.95044 2.94607 2.93607 2.93693 2.90656 2.89823 2.09341 2.09995 2.09409 2.09348 2.09397 2.09053 2.09367 2.09494 2.09111 2.09337 2.08763 2.07991 2.09170 2.09393 2.09155 2.09093 2.09126 2.90456 2.09375 2.08291 2.09495 2.08118 1.88062 1.86284 1.98924 2.00144 1.95283 1.91542 1.98016 1.88129 1.91213 1.89801 1.87467 1.90264 1.96957 1.88482 1.94322 1.88342 1.87722 1.83325 1.86130 1.90969 1.96770 1.90543 1.97958 2.06387 1.89441 1.86300 1.91657 1.86394 1.84983 2.01680 1.92589 1.90171 1.89957 1.85338 1.85889 2.01113 1.89748 1.92957 1.85072 1.89567 1.87308 1.97123 1.97784 1.87975 1.90954 1.86400 1.85391 1.94560 1.93624 1.91186 1.88240 1.89853 1.88781 1.96408 1.92222 1.92370 1.86923 1.90713 1.87462 1.93719 1.94145 1.93356 1.88491 1.88195 1.88249 1.79459 1.93141 1.87506 1.94207 1.99242 1.92314 1.78270 1.93595 1.86953 1.94555 1.99978 1.92412 -0.10883 -2.20103 1.93464 0.48480 -1.59062 2.59240 -0.33285 1.68709 -2.37924 0.62497 -1.45001 2.73261 -1.48712 0.69683 2.74215 2.51333 -1.58591 0.45941 -0.83636 -3.03333 1.26289 1.30896 -0.88802 -2.87499 -2.90076 1.18545 -0.80151 0.80154 2.96551 -1.28256 -1.38345 0.78053 2.81564 2.85555 -1.26365 0.77145 0.86134 -1.35915 2.92448 3.00846 0.78797 -1.21159 -1.21593 2.84676 0.84721 0.94006 3.03825 -1.16208 -1.13549 0.96270 3.04556 3.07976 -1.10524 0.97762 0.85683 3.04303 -1.24193 -1.31177 0.87443 2.87265 2.89881 -1.19818 0.80005 -0.84814 1.22573 -3.00554 1.33591 -2.87340 -0.82149 -2.89101 -0.81714 1.23477 1.18511 -3.01385 -0.94852 -0.96106 1.12317 -3.09469 -3.02106 -0.93683 1.12850 -3.10290 -1.00368 1.09005 -1.04851 1.05071 -3.13874 1.04976 -3.13420 -1.04047 -2.95226 1.15325 -0.84182 1.32785 -0.84982 -2.84489 -0.84902 -3.02669 1.26143 2.95073 0.85106 -1.15725 -1.33502 2.84850 0.84019 0.87508 -1.22459 3.05028 -0.67602 1.39215 -2.69069 1.39194 -2.82307 -0.62273 -2.70111 -0.63294 1.56741 -0.00007 0.00003 0.00007 -0.00008 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 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0.00004 -0.00001 0.00003 0.00002 0.00007 0.00001 0.00005 0.00002 -0.00011 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00015 0.00003 0.00003 0.00006 0.00002 0.00031 0.00020 0.00054 0.00047 0.00065 0.00001 -0.00005 0.00008 0.00009 -0.00007 -0.00007 0.00012 -0.00006 -0.00004 0.00008 -0.00008 -0.00003 -0.00012 0.00016 0.00025 -0.00028 -0.00007 0.00007 -0.00001 0.00010 -0.00004 -0.00001 0.00000 -0.00005 -0.00005 0.00004 -0.00003 -0.00010 -0.00001 0.00016 -0.00001 -0.00010 0.00000 -0.00006 0.00011 0.00006 0.00006 -0.00001 0.00000 -0.00008 0.00006 -0.00003 0.00001 -0.00006 -0.00011 -0.00003 0.00005 0.00016 -0.00005 0.00004 -0.00005 0.00001 0.00009 -0.00004 -0.00004 0.00000 0.00002 0.00004 -0.00001 -0.00001 -0.00013 -0.00011 0.00003 0.00011 0.00012 -0.00005 0.00025 0.00003 0.00003 -0.00019 -0.00019 0.00008 -0.00031 0.00000 -0.00033 -0.00021 -0.00022 -0.00011 0.00060 0.00058 0.00041 -0.00069 -0.00062 -0.00076 0.00087 0.00080 0.00076 -0.00109 -0.00116 -0.00120 0.00008 0.00001 0.00004 0.00017 0.00010 0.00013 0.00011 0.00004 0.00007 0.00015 0.00001 0.00021 0.00014 0.00000 0.00020 0.00021 0.00007 0.00027 -0.00006 -0.00003 0.00001 -0.00001 0.00002 0.00006 -0.00008 -0.00005 -0.00001 0.00004 -0.00004 0.00005 0.00002 -0.00006 0.00003 -0.00002 -0.00010 -0.00001 -0.00027 -0.00015 -0.00021 -0.00042 -0.00029 -0.00036 -0.00032 -0.00020 -0.00026 0.00030 0.00015 0.00016 0.00036 0.00022 0.00023 0.00033 0.00018 0.00019 0.00008 0.00009 0.00004 -0.00009 -0.00008 -0.00013 -0.00002 -0.00001 -0.00006 0.00052 0.00055 0.00054 0.00060 0.00062 0.00062 0.00063 0.00066 0.00066 -0.00061 -0.00054 -0.00068 -0.00041 -0.00034 -0.00048 -0.00015 -0.00008 -0.00021 0.00032 0.00048 0.00040 0.00027 0.00043 0.00035 -0.00010 0.00006 -0.00002 0.00058 0.00068 0.00048 0.00044 0.00054 0.00033 0.00056 0.00066 0.00046 2.83966 2.79016 2.81939 2.79193 2.79503 1.93460 1.93234 2.94885 2.94359 2.96183 2.93212 2.95051 2.94608 2.93612 2.93695 2.90645 2.89825 2.09338 2.09996 2.09409 2.09349 2.09397 2.09052 2.09363 2.09493 2.09112 2.09338 2.08763 2.07988 2.09172 2.09392 2.09156 2.09094 2.09126 2.90471 2.09377 2.08293 2.09502 2.08120 1.88093 1.86304 1.98979 2.00191 1.95348 1.91543 1.98011 1.88137 1.91222 1.89794 1.87460 1.90276 1.96951 1.88478 1.94330 1.88334 1.87719 1.83313 1.86146 1.90994 1.96742 1.90536 1.97965 2.06386 1.89451 1.86296 1.91656 1.86394 1.84978 2.01675 1.92593 1.90168 1.89947 1.85337 1.85905 2.01112 1.89739 1.92957 1.85066 1.89578 1.87314 1.97129 1.97783 1.87974 1.90945 1.86406 1.85388 1.94561 1.93618 1.91175 1.88237 1.89858 1.88797 1.96403 1.92227 1.92365 1.86924 1.90721 1.87459 1.93715 1.94145 1.93358 1.88496 1.88194 1.88248 1.79446 1.93130 1.87509 1.94218 1.99254 1.92309 1.78295 1.93598 1.86957 1.94537 1.99959 1.92420 -0.10914 -2.20103 1.93431 0.48460 -1.59084 2.59228 -0.33225 1.68767 -2.37883 0.62428 -1.45064 2.73185 -1.48624 0.69763 2.74291 2.51224 -1.58707 0.45821 -0.83628 -3.03333 1.26293 1.30913 -0.88792 -2.87485 -2.90065 1.18549 -0.80145 0.80169 2.96552 -1.28235 -1.38331 0.78053 2.81584 2.85577 -1.26359 0.77172 0.86128 -1.35918 2.92449 3.00845 0.78799 -1.21152 -1.21601 2.84671 0.84720 0.94010 3.03821 -1.16203 -1.13547 0.96264 3.04558 3.07974 -1.10533 0.97762 0.85655 3.04288 -1.24215 -1.31219 0.87413 2.87229 2.89849 -1.19837 0.79979 -0.84784 1.22588 -3.00538 1.33628 -2.87319 -0.82127 -2.89069 -0.81696 1.23496 1.18519 -3.01376 -0.94848 -0.96115 1.12309 -3.09482 -3.02108 -0.93685 1.12843 -3.10238 -1.00313 1.09060 -1.04791 1.05134 -3.13812 1.05040 -3.13354 -1.03981 -2.95287 1.15271 -0.84250 1.32744 -0.85016 -2.84537 -0.84916 -3.02677 1.26121 2.95104 0.85154 -1.15686 -1.33475 2.84893 0.84054 0.87498 -1.22453 3.05026 -0.67544 1.39283 -2.69021 1.39238 -2.82253 -0.62239 -2.70055 -0.63228 1.56786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.001301 0.000340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.841849e-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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 6 14 6 15 10 37 38 7 8 10 11 7 9 12 13 8 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 33 34 35 36 1.5029 1.4765 1.4918 1.4777 1.4791 1.0238 1.0226 1.5604 1.5577 1.5673 1.5516 1.5613 1.559 1.5537 1.5542 1.5381 1.5337 1.1078 1.1112 1.1081 1.1078 1.1081 1.1063 1.1079 1.1086 1.1066 1.1078 1.1047 1.1006 1.1069 1.1081 1.1068 1.1065 1.1066 1.537 1.108 1.1022 1.1086 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 37 7 7 7 8 8 10 7 7 7 9 9 12 1 1 1 2 2 8 4 4 4 5 5 16 4 4 4 6 6 18 5 5 5 6 6 20 3 3 3 4 4 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 1 15 15 33 2 2 2 14 14 35 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 37 38 38 8 10 11 10 11 11 9 12 13 12 13 13 2 8 9 8 9 9 5 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 107.7515 106.7327 113.9753 114.674 111.8889 109.7452 113.455 107.79 109.557 108.7478 107.4109 109.0135 112.848 107.9924 111.3381 107.9121 107.5569 105.0376 106.6449 109.4172 112.7407 109.1729 113.4216 118.2508 108.542 106.742 109.8116 106.7958 105.9873 115.5538 110.3455 108.9598 108.8373 106.1907 106.5068 115.2291 108.7176 110.5563 106.0386 108.6141 107.3199 112.943 113.3218 107.7015 109.4084 106.7991 106.221 111.4747 110.9383 109.5415 107.8538 108.7779 108.1634 112.5335 110.1353 110.2199 107.0988 109.2704 107.408 110.9929 111.2368 110.7849 107.9977 107.8275 107.8589 102.8225 110.6614 107.4329 111.2722 114.1572 110.1878 102.1409 110.9216 107.1164 111.4719 114.5789 110.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 6 6 6 15 15 15 6 6 6 37 37 37 38 38 38 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 7 7 7 8 8 8 10 10 10 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 9 9 9 13 13 13 7 7 7 9 9 9 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 1 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 14 14 14 14 14 14 14 14 6 6 6 14 14 14 6 6 6 15 15 15 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 2 8 9 15 33 34 1 8 9 14 35 36 4 22 23 4 22 23 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 4 16 17 4 16 17 4 16 17 6 20 21 6 20 21 6 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 2 35 36 2 35 36 2 35 -6.2357 -126.1095 110.8467 27.7772 -91.136 148.5333 -19.0711 96.6632 -136.3202 35.8079 -83.0795 156.567 -85.2055 39.9253 157.1136 144.0032 -90.866 26.3223 -47.9196 -173.7971 72.3582 74.9976 -50.8799 -164.7245 -166.2011 67.9214 -45.9233 45.9247 169.9114 -73.4854 -79.2656 44.7211 161.3243 163.6112 -72.4021 44.2011 49.3513 -77.8735 167.5604 172.3721 45.1473 -69.4187 -69.6678 163.1075 48.5414 53.8613 174.0787 -66.5822 -65.0589 55.1585 174.4976 176.4573 -63.3254 56.0138 49.0925 174.3525 -71.1576 -75.1591 50.1009 164.5908 166.0896 -68.6504 45.8395 -48.5948 70.2293 -172.205 76.5423 -164.6337 -47.068 -165.6428 -46.8188 70.7469 67.9018 -172.681 -54.3463 -55.0645 64.3527 -177.3126 -173.0938 -53.6766 64.6581 -177.7831 -57.5064 62.4553 -60.0751 60.2015 -179.8367 60.147 -179.5763 -59.6146 -169.1523 66.0764 -48.2329 76.0804 -48.6909 -163.0002 -48.645 -173.4164 72.2744 169.0642 48.7619 -66.3056 -76.4909 163.2068 48.1393 50.1382 -70.1641 174.7684 -38.7331 79.7643 -154.1652 79.7525 -161.75 -35.6796 -154.7622 -36.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 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3.496814 4.994551 5.175191 2.747575 1.106646 6.867934 6.774295 2.639415 2.919461 6.087809 5.269686 3.673010 3.852116 5.067850 6.056425 5.147542 6.227054 5.171772 3.798585 3.006770 2.562146 1.788757 1.788848 0.000000 2.135866 2.771955 7.168645 5.526860 4.891431 2.931025 5.761247 4.283223 3.478286 5.900165 6.794107 5.153766 5.819202 1.107962 2.196747 6.736540 6.098677 4.424170 4.608009 3.848603 3.004365 5.152577 6.265163 6.962588 6.952764 7.682073 4.791261 5.019875 6.256559 5.624486 6.050062 6.821053 0.000000 2.090439 3.318373 7.418014 5.593161 5.783911 3.294264 6.235055 4.121505 4.375343 5.991065 6.583518 6.216737 6.880982 1.102227 2.228001 7.258334 6.483814 3.880720 4.302030 4.580231 4.309681 5.403920 6.046836 6.738743 6.467773 7.579881 5.707559 6.347400 7.267769 6.919007 6.963650 7.867561 1.812560 0.000000 2.786431 2.140667 5.549065 4.332508 5.173370 2.839130 5.337345 3.225737 4.269678 4.150939 5.376356 5.222904 6.612777 2.199747 1.108601 6.154237 5.918280 2.608251 3.949333 4.894615 4.464530 3.482454 4.022653 5.915371 5.132422 6.205780 4.389508 5.623015 6.103592 6.863833 6.946184 7.373261 3.106693 2.476569 0.000000 3.326618 2.086703 6.117881 5.220380 5.196286 3.299498 5.834040 4.289391 4.288502 4.912492 6.542060 4.887894 6.505931 2.232380 1.101311 6.593986 6.528545 4.037312 5.078901 5.092264 4.039731 3.952310 5.088746 7.084927 6.522967 7.270528 4.062571 4.946721 5.839637 6.480977 7.022012 7.276333 2.476923 2.826923 1.812951 0.000000 6.184853 4.504124 1.023788 3.002202 3.520833 4.698600 2.981058 4.309634 4.682981 2.113456 3.775769 2.938360 4.535752 6.765775 5.807254 2.393632 3.988883 4.707612 5.141954 5.452312 5.290375 2.428367 2.965407 4.631311 4.382286 3.387229 2.730959 3.935406 2.414446 5.253971 5.251639 4.275522 7.174092 7.667938 5.905928 6.187204 0.000000 6.743229 5.110153 1.022619 3.384119 4.861724 5.375321 4.009552 4.634367 5.770390 2.120498 3.691483 4.437232 6.022669 7.263707 6.153269 3.546122 4.902352 4.674591 5.473056 6.493327 6.472162 2.724822 2.291550 4.734388 3.906730 3.195175 3.957618 5.448857 4.078150 6.804677 6.603738 5.836325 7.867176 8.011076 5.945402 6.560488 1.695438 0.000000 0.7767396 0.4921661 0.4113000 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= 192 192 193 193 193 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 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 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 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= 9316 NPrTT= 46137 LenC2= 8881 LenP2D= 29696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.55D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.988652561074 -675.086051576381 -0.097399015307 -675.341467997897 -0.255416421516 -675.344261122149 -0.002793124251 -675.349178937124 -0.004917814975 -675.349351223416 -0.000172286292 -675.349358460089 -0.000007236673 -675.349360021033 -0.000001560944 -675.349331703338 0.000028317695 -675.349332091296 -0.000000387958 -675.349332064859 0.000000026437 -675.349332127581 -0.000000062722 -675.349332128657 -0.000000001077 -675.349332128770 -0.000000000113 -675.349332128774 -0.000000000003 -675.349332128752 0.000000000021 -675.349332129 16 6.718555751253e+02 -3.879991885479e+03 1.379730469279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.13741138e-01 9.63002763e-02 5.18733430e-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 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 1 -0.003434580 -0.004358757 -0.005353999 0.004969090 -0.003931313 0.007483773 -0.003618556 -0.005076769 0.001620638 -0.002758500 0.000436740 0.002108976 -0.001886128 0.002385553 0.000016582 0.000750916 0.003957749 -0.000561251 0.002653645 0.000429138 0.001958976 0.000587559 0.000775967 0.000159209 0.000098004 -0.001122219 0.001161935 0.002525535 -0.001496892 0.000466883 0.002570416 0.000160430 -0.003518511 -0.000454919 0.003479976 -0.000816669 -0.000229530 -0.001370935 -0.002774086 0.000884061 0.000259202 -0.001919680 0.002534188 0.001277451 0.000262165 0.000474161 0.000084198 0.001391676 0.000583140 0.000059076 -0.000631897 -0.001045014 -0.000178869 0.001359193 0.000614974 -0.000743312 -0.000320898 0.000854700 0.000623281 -0.000675735 -0.000655605 0.001327876 0.000677337 -0.003558226 -0.005168684 0.003020903 0.000272734 0.000025603 -0.000900641 -0.000691613 -0.000262533 -0.001093294 -0.001175105 0.000358291 -0.000166885 -0.000579949 -0.000422521 0.000657925 -0.001252916 0.006025778 0.000725840 0.000011065 -0.001528631 -0.000761154 0.001126423 0.000107179 -0.000625048 -0.000598715 -0.000078101 0.000336440 0.000101894 -0.000023363 -0.000791219 0.000622178 0.000377793 0.000378108 0.000125014 0.000049917 -0.000245136 -0.000305817 0.000367526 0.000485031 -0.000512088 0.000346340 -0.000409429 0.000058489 0.000493119 0.000212788 -0.000081777 -0.000522105 -0.000878310 0.000420851 0.002876820 -0.002040538 0.007483773 0.001959040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.357667356096 -675.357718534666 -0.000051178570 -675.357717052733 0.000001481933 -675.357719649432 -0.000002596699 -675.357719701252 -0.000000051820 -675.357719715926 -0.000000014675 -675.357719716563 -0.000000000636 -675.357719716633 -0.000000000070 -675.357719716676 -0.000000000043 -675.357719717 9 6.718741823976e+02 -3.898831859321e+03 1.389266730077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 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 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1.17443 0.81416 0.75057 0.59918 0.74055 0.90257 0.94337 0.08032 0.14624 0.17183 0.51240 0.25332 0.51359 0.30434 0.51289 0.27796 0.50918 0.26606 0.50977 0.27522 0.51216 0.27216 0.51558 0.23449 0.51727 0.28170 0.51241 0.28337 0.51195 0.28864 0.50693 0.24352 0.51276 0.22903 0.51124 0.28311 0.51244 0.30239 0.51127 0.27777 0.51211 0.27721 0.51086 0.27586 0.51488 0.27879 0.51388 0.26021 0.51471 0.28050 0.51415 0.25586 0.50301 0.22203 0.50394 0.22347 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 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 H -0.283085 -0.287947 -0.599657 0.437138 0.352210 0.285346 -0.541810 -0.525473 -0.501523 -0.515136 -0.774475 -0.741742 -0.749834 -0.314389 -0.323213 0.234280 0.182076 0.209154 0.224760 0.215011 0.215673 0.249926 0.201033 0.204227 0.199401 0.249542 0.258211 0.205648 0.185171 0.210958 0.210674 0.213283 0.206337 0.225906 0.204784 0.229996 0.274958 0.272582 0.00000 -5.02930075e-01 2.87121714e-01 6.83535762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2783 0.7298 1.7374 2.2771 -88.9804 -89.7807 -94.1106 -2.8882 -1.3391 2.6200 1.9768 1.1765 -3.1534 -2.8882 -1.3391 2.6200 -70.1371 25.1357 2.3053 -10.1112 12.5038 31.1586 8.7611 6.9796 6.7046 4.4925 -2104.4222 -1333.3540 -721.9593 -22.2319 8.6710 54.0392 13.2873 9.9505 28.1207 -569.2492 -465.8128 -342.8993 24.9537 18.2687 19.1673 0 -675.3577197 6.462E-9 3.554E-5 1.469735,0.8747325,-2.3444675,-2.1472984,-0.9955554,1.9478907 C01 [X(C12H23N1O2)] -0.5029301 0.2871217 0.6835358 @ 0.000078309 0.000022495 0.000090745 -0.000093000 0.000103486 0.000066228 -0.000012629 0.000007165 0.000083232 -0.000022800 -0.000025336 0.000018341 -0.000024056 0.000008601 -0.000008067 0.000027417 -0.000060323 -0.000220351 0.000034623 0.000000829 0.000024844 -0.000021419 0.000013957 0.000007607 -0.000026508 0.000001667 0.000030477 0.000012134 0.000010606 -0.000028716 0.000026615 0.000037181 -0.000008335 0.000011629 0.000009709 0.000014079 -0.000003164 -0.000003520 -0.000003234 -0.000085908 0.000051220 0.000000608 0.000115996 -0.000047219 0.000034317 -0.000010358 -0.000014158 -0.000007062 -0.000001157 -0.000001656 0.000001268 -0.000003680 0.000001747 0.000014363 0.000004533 -0.000013349 0.000001313 0.000005427 0.000002354 0.000000434 -0.000000051 -0.000004539 -0.000002762 0.000004704 0.000004539 -0.000005820 0.000009773 -0.000009473 0.000008672 0.000001808 -0.000002847 -0.000004461 -0.000012275 -0.000009192 -0.000002788 0.000002972 -0.000027942 0.000011131 -0.000006236 -0.000012811 -0.000008537 -0.000007805 -0.000002716 0.000006688 -0.000006129 -0.000012458 -0.000003511 -0.000013484 -0.000000958 0.000005154 -0.000004566 0.000001820 -0.000003354 -0.000009343 -0.000005250 0.000001595 0.000001780 -0.000000606 -0.000002558 -0.000006027 0.000008586 -0.000018472 0.000008051 0.000019032 -0.000027564 -0.000000672 -0.000016930 -0.000005925 0.000015860 -0.000030387 -0.000030002 0.000009636 -0.000003322 -0.000029578 190.13389999999993 AuxInfo=1/0/N:12,13,11,14,15,7,9,8,10,5,4,6,3,1,2/E:(1,2)(4,5)(14,15)/rA:38OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s5;s4s6;s5s6;s3s4;s4;s5;s5;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000238247 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,13,11,14,15,7,9,8,10,5,4,6,3,1,2/E:(1,2)(4,5)(14,15)/rA:38OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s5;s4s6;s5s6;s3s4;s4;s5;s5;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28951.inp" -scrdir="/scratch/" chk=000238247-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 000238247 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 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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| 0.000316 0.000078 0.081827 0.021421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.3332076594 196 452 196 59 59 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,11,14,15,7,9,8,10,5,4,6,3,1,2/E:(1,2)(4,5)(14,15)/rA:38OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s5;s4s6;s5s6;s3s4;s4;s5;s5;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376454 0.000000 5.985394 4.454674 0.000000 3.872400 3.271552 2.540033 0.000000 3.898927 3.204960 3.860788 2.679376 0.000000 1.502922 1.491766 4.565823 2.618981 2.611684 0.000000 4.284752 3.749065 3.001584 1.560445 1.561307 2.966590 0.000000 2.439008 2.522891 3.882955 1.557691 3.053357 1.538086 2.550246 0.000000 2.478610 2.465828 4.824805 3.048335 1.558993 1.533677 2.540499 2.567721 0.000000 4.632628 3.230207 1.479148 1.567315 3.388324 3.298906 2.615032 2.552913 3.905661 0.000000 4.913087 4.707915 3.073845 1.551602 3.963995 3.923496 2.514349 2.527346 4.365559 2.513817 0.000000 4.658252 3.146898 3.563832 3.370438 1.553704 3.286675 2.595284 3.884713 2.570448 3.353453 4.780897 0.000000 4.951047 4.622698 5.016969 3.968268 1.554156 3.914951 2.520343 4.380719 2.517188 4.804899 4.970848 2.507229 0.000000 1.476460 2.345492 6.613449 4.872785 4.783893 2.406618 5.370704 3.510105 3.403411 5.245573 6.033103 5.144775 5.898509 0.000000 2.355772 1.477675 5.633243 4.377696 4.607125 2.382893 5.081377 3.284741 3.595381 4.300639 5.630590 4.595434 5.960091 1.537026 0.000000 5.356855 4.543256 2.569993 2.182106 2.199381 3.979474 1.107784 3.501818 3.506072 2.774692 2.795720 2.770153 2.826750 6.369534 5.930714 0.000000 4.432292 4.464261 3.930921 2.160758 2.162228 3.375867 1.111244 2.851122 2.829314 3.524716 2.583035 3.506762 2.589774 5.707423 5.680166 1.772048 0.000000 2.713046 2.683515 4.121613 2.203333 4.046571 2.166642 3.513267 1.108143 3.505788 2.677547 2.876966 4.642368 5.445614 3.471309 3.030155 4.343539 3.876347 0.000000 2.520191 3.420268 4.700314 2.185182 3.490336 2.131482 2.890855 1.107824 2.869781 3.489336 2.624484 4.622179 4.542623 3.849890 4.014071 3.892267 2.749518 1.775631 0.000000 2.574147 3.379390 5.522682 3.443330 2.183351 2.125810 2.846825 2.848579 1.108081 4.607760 4.476159 3.503546 2.624624 3.766795 4.298460 3.862335 2.686066 3.845407 2.705883 0.000000 2.758429 2.600323 5.560532 4.052321 2.205768 2.158491 3.509130 3.504120 1.106259 4.684000 5.437448 2.727504 2.851725 3.278251 3.573699 4.360671 3.850916 4.306928 3.853902 1.783682 0.000000 4.233386 2.389008 2.170932 2.199552 3.254685 2.898261 3.008122 2.668200 3.574246 1.107924 3.464584 2.900137 4.764640 4.586938 3.486346 3.312431 4.005569 2.745489 3.747220 4.461141 4.140598 0.000000 4.930896 3.697287 2.100960 2.165596 4.400541 3.810423 3.526595 2.826588 4.706875 1.108595 2.601833 4.422293 5.832538 5.465503 4.452014 3.720441 4.282615 2.523942 3.694920 5.333795 5.499194 1.772760 0.000000 4.953886 5.214456 4.051863 2.211128 4.133426 4.158003 2.717572 2.827313 4.418836 3.500709 1.106569 5.232428 4.885942 6.240054 6.102848 3.118783 2.308044 3.344761 2.478280 4.252329 5.524744 4.352820 3.660809 0.000000 5.058272 4.919040 3.519136 2.205241 4.829962 4.254060 3.494733 2.737834 5.013022 2.785138 1.107763 5.546857 5.958627 6.066356 5.597569 3.826387 3.607254 2.648605 2.841976 5.146841 6.051591 3.697813 2.408817 1.789770 0.000000 5.895830 5.408097 2.684200 2.185082 4.323431 4.771880 2.794967 3.490236 5.044268 2.700429 1.104725 4.957892 5.203206 6.968569 6.441568 2.621202 2.955441 3.835435 3.687090 5.225206 6.085724 3.771800 2.844391 1.797756 1.791794 0.000000 4.381493 2.438042 3.203408 3.183196 2.221730 2.994037 2.944226 3.571399 2.813729 2.781617 4.670381 1.100641 3.492086 4.665474 3.841677 3.202041 3.967821 4.104222 4.494788 3.872421 2.976229 2.051483 3.749872 5.292841 5.251950 4.910171 0.000000 4.939755 3.501106 4.623986 4.382385 2.196177 3.763522 3.545816 4.670604 2.853477 4.388758 5.821260 1.106879 2.688564 5.246316 4.823305 3.766879 4.320206 5.424090 5.354360 3.760199 2.569805 3.792649 5.423222 6.199994 6.578349 6.043016 1.775665 0.000000 5.670119 4.116080 3.258729 3.704539 2.198146 4.242663 2.806004 4.572244 3.532136 3.524521 4.919941 1.108060 2.782847 6.209892 5.571414 2.523213 3.728449 5.315159 5.292749 4.349130 3.777799 3.286083 4.618106 5.419415 5.754958 4.847150 1.801164 1.785174 0.000000 5.147503 4.813488 5.822586 4.838824 2.207465 4.267308 3.501244 5.046602 2.764884 5.558488 5.966773 2.755262 1.106802 5.910803 6.067577 3.841871 3.629824 6.074392 5.242722 2.921637 2.652693 5.327221 6.596753 5.901770 6.906141 6.249137 3.747570 2.468566 3.158366 0.000000 4.950516 5.120245 5.584698 4.154733 2.210309 4.125205 2.750152 4.436567 2.769488 5.274158 4.915722 3.491039 1.106474 6.079120 6.352688 3.188830 2.347925 5.542811 4.322503 2.412334 3.250420 5.368899 6.212342 4.585948 5.908183 5.230472 4.378642 3.727775 3.796521 1.790552 0.000000 5.935733 5.362258 4.875396 4.319099 2.204703 4.776450 2.784828 5.052143 3.496815 4.994551 5.175191 2.747575 1.106646 6.867934 6.774295 2.639415 2.919462 6.087809 5.269686 3.673010 3.852116 5.067850 6.056426 5.147543 6.227054 5.171773 3.798585 3.006770 2.562146 1.788757 1.788848 0.000000 2.135865 2.771956 7.168645 5.526860 4.891431 2.931025 5.761248 4.283223 3.478287 5.900165 6.794107 5.153767 5.819202 1.107962 2.196748 6.736540 6.098677 4.424171 4.608010 3.848603 3.004366 5.152577 6.265163 6.962589 6.952765 7.682074 4.791261 5.019875 6.256560 5.624486 6.050062 6.821054 0.000000 2.090438 3.318373 7.418013 5.593161 5.783911 3.294264 6.235055 4.121505 4.375343 5.991064 6.583517 6.216737 6.880981 1.102227 2.228002 7.258334 6.483813 3.880720 4.302030 4.580231 4.309681 5.403920 6.046836 6.738743 6.467773 7.579882 5.707559 6.347400 7.267769 6.919007 6.963649 7.867561 1.812559 0.000000 2.786431 2.140667 5.549065 4.332508 5.173370 2.839130 5.337346 3.225737 4.269679 4.150939 5.376356 5.222904 6.612778 2.199747 1.108601 6.154238 5.918280 2.608251 3.949333 4.894615 4.464531 3.482454 4.022653 5.915371 5.132422 6.205781 4.389509 5.623015 6.103593 6.863834 6.946184 7.373262 3.106693 2.476569 0.000000 3.326618 2.086704 6.117882 5.220380 5.196285 3.299498 5.834041 4.289391 4.288502 4.912491 6.542060 4.887894 6.505931 2.232379 1.101311 6.593986 6.528544 4.037313 5.078901 5.092264 4.039731 3.952310 5.088746 7.084928 6.522967 7.270528 4.062571 4.946721 5.839638 6.480977 7.022011 7.276333 2.476923 2.826923 1.812951 0.000000 6.184853 4.504123 1.023788 3.002201 3.520834 4.698600 2.981058 4.309633 4.682981 2.113455 3.775768 2.938360 4.535752 6.765775 5.807253 2.393632 3.988884 4.707612 5.141953 5.452312 5.290374 2.428367 2.965407 4.631311 4.382285 3.387228 2.730959 3.935406 2.414446 5.253970 5.251638 4.275523 7.174092 7.667938 5.905928 6.187204 0.000000 6.743229 5.110153 1.022619 3.384119 4.861725 5.375321 4.009552 4.634366 5.770390 2.120499 3.691482 4.437232 6.022669 7.263707 6.153269 3.546122 4.902352 4.674590 5.473056 6.493327 6.472162 2.724822 2.291550 4.734387 3.906730 3.195174 3.957619 5.448857 4.078150 6.804677 6.603738 5.836325 7.867176 8.011076 5.945402 6.560488 1.695438 0.000000 C12H23NO2 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 0 190.13389999999993 AuxInfo=1/0/N:12,13,11,14,15,7,9,8,10,5,4,6,3,1,2/E:(1,2)(4,5)(14,15)/rA:38OONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s4s5;s4s6;s5s6;s3s4;s4;s5;s5;s1;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7767396 0.4921661 0.4113000 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= 9316 NPrTT= 46137 LenC2= 8881 LenP2D= 29696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.55D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.994280678291 -675.090330784144 -0.096050105853 -675.348761142414 -0.258430358270 -675.352563891584 -0.003802749170 -675.357316785147 -0.004752893563 -675.357552176488 -0.000235391341 -675.357559831838 -0.000007655350 -675.357562308586 -0.000002476748 -675.357726644300 -0.000164335715 -675.357727324528 -0.000000680227 -675.357727283360 0.000000041167 -675.357727366067 -0.000000082707 -675.357727369516 -0.000000003449 -675.357727369743 -0.000000000226 -675.357727369751 -0.000000000008 -675.357727369750 0.000000000002 -675.357727370 16 6.718741521815e+02 -3.898831604221e+03 1.389266517011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204049. 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= 19306 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= 8.08D-15 1.00D-09 XBig12= 1.26D+02 2.19D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 1.88D+01 5.28D-01. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 4.03D-02 2.28D-02. 114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 1.20D-05 2.74D-04. 50 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 5.14D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 2.32D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.211 -1.651 138.003 1.950 -0.209 124.516 227.536 -3.883 211.255 -0.695 -1.837 214.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2803.600S Mon Feb 5 07:16:57 2018 -18.76700 -18.76091 -13.96179 -9.99235 -9.95091 -9.94806 -9.90476 -9.90153 -9.89763 -9.88380 -9.88359 -9.87441 -9.87366 -9.86851 -9.86357 -0.97443 -0.88820 -0.78840 -0.75417 -0.70809 -0.69901 -0.63383 -0.60832 -0.60441 -0.59606 -0.58287 -0.56442 -0.51313 -0.48980 -0.45822 -0.44384 -0.43700 -0.43135 -0.40850 -0.40702 -0.39608 -0.38715 -0.38109 -0.37491 -0.36569 -0.35635 -0.34669 -0.33126 -0.33068 -0.31921 -0.31492 -0.31132 -0.30746 -0.29667 -0.29202 -0.28496 -0.27710 -0.27055 -0.26358 -0.25383 -0.24973 -0.21469 -0.19912 -0.16399 0.04222 0.05386 0.06579 0.08940 0.09678 0.09874 0.10362 0.11209 0.11713 0.12284 0.12782 0.13598 0.13885 0.14403 0.14953 0.15261 0.15570 0.15749 0.16247 0.16784 0.17036 0.17747 0.18489 0.19051 0.19727 0.19899 0.20284 0.20394 0.21345 0.22324 0.22811 0.23477 0.23563 0.24070 0.25102 0.26088 0.26303 0.26662 0.27347 0.28486 0.28836 0.30525 0.31189 0.31879 0.32132 0.33889 0.34635 0.34794 0.35089 0.36704 0.37431 0.37922 0.38833 0.39973 0.40905 0.42003 0.42084 0.43390 0.44449 0.44930 0.46196 0.48342 0.49627 0.50383 0.52506 0.52994 0.53540 0.54701 0.55321 0.59878 0.61503 0.63608 0.65481 0.66654 0.68704 0.71294 0.75728 0.81938 0.82318 0.86356 0.87087 0.88197 0.90530 0.90771 0.91680 0.92368 0.93609 0.95734 0.96344 0.98092 0.99365 1.01335 1.02088 1.03494 1.06061 1.06663 1.08300 1.09032 1.09695 1.10341 1.13379 1.14205 1.14646 1.15570 1.16964 1.18520 1.19044 1.20925 1.22380 1.23239 1.27602 1.28539 1.30663 1.32874 1.36672 1.37614 1.46043 1.46442 1.51592 1.54247 1.77959 1.84366 22.44110 22.50115 22.57551 22.57777 22.58784 22.65530 22.66570 22.67396 22.70169 22.70740 22.72674 22.73968 31.49570 41.57178 41.59384 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 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 H -0.283114 -0.287926 -0.599658 0.436920 0.352325 0.285435 -0.541865 -0.525638 -0.501398 -0.514820 -0.774394 -0.741739 -0.749893 -0.314303 -0.323353 0.234268 0.182112 0.209164 0.224777 0.214975 0.215689 0.249845 0.200989 0.204222 0.199388 0.249530 0.258187 0.205642 0.185158 0.210964 0.210672 0.213293 0.206334 0.225872 0.204813 0.230006 0.274945 0.272572 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 O O N C C C C C C C C C C C C -0.283114 -0.287926 -0.052141 0.436920 0.352325 0.285435 -0.125484 -0.091696 -0.070733 -0.063986 -0.121254 -0.092752 -0.114963 0.117904 0.111467 0.00000 5.11087644e-01 -2.65184131e-01 6.86193270e-01 1.52211307e+02 -1.65109552e+00 1.38003285e+02 1.95016494e+00 -2.08753909e-01 1.24515948e+02 -15.6045 -12.9845 -0.0007 -0.0005 0.0001 1.9717 48.2598 92.3072 94.3597 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 48.1285 92.2853 94.3356 108.9383 148.7249 165.7283 180.2764 213.2696 221.1378 229.2557 244.8409 257.5015 280.6885 286.6594 290.8502 308.5011 322.6581 344.0372 357.8377 403.7535 435.5246 461.9035 512.4040 514.0304 550.1254 607.7574 618.8295 665.1342 723.1855 757.2509 774.4418 843.8750 858.4765 865.9420 869.5203 888.5404 906.3770 914.8155 925.0570 927.3718 933.7480 973.4051 982.9243 987.4270 998.0032 1013.5770 1046.3120 1066.8056 1072.4123 1095.6819 1105.6909 1115.2313 1144.8083 1160.1060 1192.9720 1196.6983 1217.3756 1238.4236 1249.4039 1259.4013 1283.4027 1293.1288 1305.5066 1320.9953 1325.6058 1327.0966 1336.6248 1346.1721 1361.7390 1372.6488 1378.3819 1392.9284 1436.9457 1447.2686 1455.2153 1463.1498 1467.3382 1468.6313 1471.0804 1474.2867 1478.6270 1482.9035 1484.4865 1504.4229 1639.3130 2950.9011 2961.6162 2963.2499 2966.2724 2969.9484 2977.9269 2979.8409 2986.3237 2988.1467 3016.1151 3017.7818 3035.8732 3046.9882 3051.0056 3053.2491 3061.9314 3063.5700 3078.2905 3083.6154 3096.8656 3109.0020 3473.5591 3598.0368 3.1886 3.2950 2.6006 2.7085 1.2799 2.1431 2.2905 1.3723 1.6498 1.2066 1.4447 2.5109 1.9466 3.2906 2.2652 2.6391 3.6507 2.4632 3.5499 1.6272 2.0187 2.3761 2.8839 3.0549 2.3725 2.3339 1.4538 5.8198 4.3466 3.6660 3.1310 3.0358 2.1248 1.7351 1.7141 2.9158 2.0361 2.1011 2.3537 1.8976 1.4805 2.0193 1.7745 2.5501 1.9382 1.6253 1.8302 1.8144 2.2858 2.2625 1.7163 1.5463 1.7805 1.1565 2.2275 1.4176 2.6668 2.7925 2.6192 2.0778 1.4560 1.3952 1.4063 1.5752 1.3299 1.2578 1.5963 1.5021 1.2794 1.2062 1.2598 1.2114 1.0833 1.0851 1.0691 1.0569 1.0547 1.0887 1.0683 1.0952 1.0593 1.0602 1.0619 1.0659 1.0922 1.0618 1.0394 1.0359 1.0545 1.0401 1.0640 1.0653 1.0612 1.0600 1.0980 1.1026 1.1007 1.1001 1.0997 1.0985 1.0986 1.0992 1.0988 1.0992 1.1016 1.0955 1.0453 1.0979 0.0044 0.0165 0.0136 0.0189 0.0167 0.0347 0.0439 0.0368 0.0475 0.0374 0.0510 0.0981 0.0904 0.1593 0.1129 0.1480 0.2239 0.1718 0.2678 0.1563 0.2256 0.2987 0.4461 0.4756 0.4230 0.5079 0.3280 1.5170 1.3394 1.2386 1.1064 1.2737 0.9226 0.7666 0.7636 1.3563 0.9855 1.0360 1.1867 0.9615 0.7605 1.1273 1.0101 1.4649 1.1374 0.9838 1.1805 1.2166 1.5489 1.6003 1.2362 1.1331 1.3748 0.9170 1.8678 1.1961 2.3286 2.5234 2.4089 1.9417 1.4130 1.3746 1.4122 1.6195 1.3769 1.3051 1.6803 1.6038 1.3978 1.3390 1.4103 1.3849 1.3179 1.3391 1.3339 1.3331 1.3380 1.3835 1.3621 1.4025 1.3646 1.3737 1.3787 1.4213 1.7293 5.4477 5.3713 5.3595 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