Gaussian 09 GINC-KIMIK2073 CBGUSER 000203480 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.19739999999985 0 1 AuxInfo=1/0/N:21,13,14,16,17,15,20,6,7,8,9,18,10,19,12,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ONNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s11;s10;s10;s11;s13;s14;s5s12;s1s16s17;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32133.inp" -scrdir="/scratch/" chk=000203480.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 000203480 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 21 19 21 6 7 10 8 9 11 12 37 38 18 20 8 22 23 9 24 25 26 27 28 29 13 14 12 15 18 16 30 17 31 20 32 19 33 19 34 35 36 39 40 41 1.3784 1.4476 1.5014 1.5011 1.4591 1.5044 1.4998 1.4499 1.418 1.0125 1.018 1.3536 1.3548 1.5403 1.1111 1.1119 1.5419 1.1115 1.1113 1.1123 1.1124 1.1126 1.111 1.4023 1.4105 1.427 1.3993 1.4171 1.3983 1.0917 1.3882 1.0894 1.405 1.0877 1.3993 1.0847 1.4119 1.0877 1.0953 1.0947 1.098 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 6 7 8 8 9 12 12 37 18 2 2 2 8 8 22 2 2 2 9 9 24 3 3 3 6 6 26 3 3 3 7 7 28 2 2 13 3 3 12 4 4 11 10 10 16 10 10 17 11 11 20 13 13 19 14 14 19 5 5 12 1 1 16 5 5 15 1 1 1 39 39 40 1 2 2 2 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 10 10 9 11 11 37 38 38 20 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 13 14 14 12 15 15 11 18 18 16 30 30 17 31 31 20 32 32 19 33 33 19 34 34 12 35 35 16 17 17 15 36 36 39 40 41 40 41 41 117.8348 110.4965 111.5136 111.6503 110.3829 111.5412 113.9851 114.4916 114.0336 110.8303 118.1673 109.073 112.953 107.9849 109.9517 109.5184 107.2876 108.8506 108.0597 113.0594 109.567 109.8898 107.3505 109.0024 108.7576 112.0291 109.8434 109.9343 107.2412 108.5734 112.8631 108.4773 109.4922 109.7063 107.6931 115.9534 123.8471 120.1995 117.2333 124.2984 118.4056 121.9105 120.0435 117.8593 120.3667 119.556 120.0773 120.1948 120.0708 119.7344 119.5049 120.8262 119.6683 118.6134 119.7574 121.6292 118.7817 121.8048 119.4134 123.2577 115.983 120.7588 125.6784 112.4777 121.8439 122.8027 116.1997 120.9974 101.7481 110.3647 110.3631 110.9717 110.9689 111.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 37 37 38 38 20 20 18 18 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 14 14 2 2 13 13 3 3 15 15 3 3 12 12 4 4 11 11 10 10 30 30 10 10 31 31 11 11 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 19 16 17 39 40 41 8 22 23 8 22 23 9 24 25 9 24 25 13 14 13 14 6 26 27 6 26 27 7 28 29 7 28 29 12 15 12 15 11 18 11 18 12 35 15 36 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 16 30 16 30 17 31 17 31 4 18 4 18 20 32 20 32 5 35 5 35 19 33 19 33 19 34 19 34 5 36 5 36 1 17 1 17 1 16 1 16 -0.0527 179.9501 -179.983 62.1687 -62.1384 59.9651 -62.6179 178.9067 -175.2342 62.1828 -56.2925 -60.6303 -179.5481 61.785 174.6469 55.7291 -62.9378 116.5284 -63.5141 -119.3184 60.6392 60.444 -179.8135 -61.4488 -171.7577 -52.0151 66.3495 -60.9838 60.5978 179.8501 172.5729 -65.8456 53.4068 86.2873 -96.646 -147.877 29.1896 154.4836 -30.5893 25.3598 -159.7131 0.1442 -179.594 0.1075 179.9239 -58.8771 -177.945 64.2757 65.4896 -53.5783 -171.3576 -176.8584 64.0737 -53.7057 60.1968 -63.4269 178.5885 178.1667 54.5429 -63.4417 -64.1125 172.2637 54.2792 179.9424 -0.0537 -0.0168 179.9871 -179.911 0.0882 0.0448 -179.956 -8.0809 176.8858 174.6739 -0.3594 -176.4374 3.8555 0.5974 -179.1098 -175.1438 4.5823 -0.014 179.7121 -0.0133 179.9896 179.9828 -0.0143 -0.0414 179.979 179.9594 -0.0202 -0.4874 179.7048 179.2232 -0.5846 -179.9807 0.0164 0.0164 -179.9865 -179.9916 0.011 -0.0115 179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 230 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11449 LenP2D= 36423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.11D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00506 0.00661 0.00737 0.00834 0.01068 0.01156 0.01392 0.01556 0.01680 0.01739 0.01818 0.01927 0.01957 0.01973 0.02008 0.02024 0.02044 0.02064 0.02073 0.02102 0.02108 0.02112 0.02126 0.02128 0.02196 0.02401 0.02552 0.03607 0.04138 0.04468 0.04655 0.05303 0.05598 0.06030 0.06132 0.07729 0.08678 0.08805 0.08859 0.08931 0.08985 0.09761 0.09937 0.10579 0.12652 0.14953 0.15310 0.15876 0.15940 0.15976 0.15998 0.15999 0.16009 0.16012 0.16048 0.16060 0.16112 0.16536 0.16965 0.18467 0.21058 0.21961 0.22028 0.22413 0.23064 0.23156 0.23691 0.24488 0.24706 0.25796 0.26393 0.27340 0.27912 0.28625 0.29583 0.30256 0.31469 0.31894 0.32232 0.32302 0.32351 0.32402 0.32434 0.32495 0.32546 0.32648 0.33342 0.33916 0.34212 0.34274 0.34382 0.34393 0.34766 0.35070 0.35130 0.35164 0.35586 0.37797 0.38333 0.39608 0.40096 0.41300 0.41493 0.42307 0.43103 0.43784 0.44064 0.44668 0.45024 0.45239 0.45753 0.46424 0.48489 0.52048 0.52253 0.53498 RFO step: Lambda=-7.76368769D-07. 1 2 3 0.00164193 0.00000270 0.00000000 0.00000092 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.66327 2.76270 2.80114 2.78716 2.69840 2.82298 2.79479 2.70732 2.64079 1.92267 1.92881 2.57514 2.57906 2.90165 2.11129 2.08110 2.91157 2.08690 2.11043 2.08462 2.10465 2.10857 2.08707 2.68896 2.69730 2.71561 2.67390 2.68628 2.66512 2.06937 2.65920 2.06687 2.67217 2.06810 2.67742 2.06796 2.67134 2.06837 2.07604 2.06986 2.07905 2.09420 2.09446 2.04465 1.96379 2.06939 2.06893 1.92581 2.01939 2.05221 2.08095 2.04417 2.06136 2.04621 1.93700 1.92651 1.91742 1.90086 1.90344 1.87744 1.93510 1.90201 1.94991 1.88650 1.90160 1.88704 1.91801 1.90607 1.91841 1.92177 1.90924 1.89014 1.92453 1.94605 1.90187 1.89259 1.90602 1.89216 2.10490 2.12926 2.04841 2.06326 2.16598 2.05324 2.09222 2.13341 2.05753 2.12377 2.09346 2.06546 2.11576 2.10355 2.06374 2.09256 2.10490 2.08557 2.09356 2.07506 2.11438 2.10356 2.10875 2.07079 2.16819 2.02614 2.08863 2.18130 2.02073 2.08116 2.14704 2.02807 2.10801 1.83653 1.94554 1.94664 1.91257 1.91205 1.90913 0.01117 -3.12921 -3.14029 1.07109 -1.06853 0.94915 -1.16006 3.05557 -2.81114 1.36284 -0.70472 -0.94440 -3.01873 1.18041 2.81571 0.74138 -1.34266 0.81171 -2.36863 -2.98579 0.11706 1.03090 3.14069 -1.07122 -2.86830 -0.75851 1.31277 -1.03104 1.07241 -3.12286 2.88398 -1.29576 0.79216 1.22533 -1.95781 -2.73015 0.36990 3.02588 -0.10761 0.35072 -2.78277 -0.00916 3.10967 0.03310 -3.12029 -0.97833 -3.07864 1.12932 1.14595 -0.95436 -3.02958 -3.09300 1.08988 -0.98534 0.98095 -1.15429 3.07025 3.06462 0.92937 -1.12927 -1.17192 2.97602 0.91738 3.10954 0.00245 0.00494 -3.10214 -3.09379 0.06594 0.01025 -3.11321 0.02785 -3.12150 -3.07491 0.05892 -3.13818 0.02247 -0.03791 3.12273 3.09641 -0.02165 -0.03723 3.12789 -0.01412 -3.13596 3.09350 -0.02834 -0.01631 3.13998 3.10754 -0.01935 -0.00920 -3.13846 3.11355 -0.01572 -3.13228 0.00806 -0.01090 3.12944 -3.13582 0.00691 -0.00861 3.13412 0.00004 0.00009 -0.00017 0.00009 0.00014 -0.00003 0.00004 0.00009 0.00002 0.00009 0.00008 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00007 0.00019 -0.00009 0.00003 0.00004 0.00018 0.00001 -0.00006 0.00000 0.00005 0.00003 -0.00004 0.00002 0.00012 0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 0.00011 -0.00002 -0.00015 0.00019 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00010 0.00015 -0.00005 -0.00005 0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 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-0.00013 -0.00027 -0.00239 -0.00187 -0.00051 0.00001 -0.00062 -0.00029 0.00031 0.00015 -0.00012 0.00018 -0.00010 0.00042 0.00072 0.00044 0.00029 0.00059 0.00031 -0.00077 -0.00079 -0.00096 -0.00066 -0.00068 -0.00086 -0.00068 -0.00069 -0.00087 0.00041 -0.00020 -0.00111 -0.00172 -0.00039 -0.00120 0.00114 0.00034 -0.00008 -0.00059 0.00005 -0.00046 0.00034 0.00014 0.00019 -0.00001 0.00018 -0.00016 0.00070 0.00036 0.00035 -0.00003 0.00096 0.00058 -0.00042 -0.00036 0.00037 0.00042 -0.00011 0.00005 0.00008 0.00025 0.00000 0.00041 0.00039 0.00080 0.00000 -0.00038 -0.00005 -0.00043 -0.00001 0.00018 -0.00101 0.00014 0.00010 -0.00001 0.00017 0.00025 0.00012 0.00021 0.00016 0.00011 0.00000 0.00004 0.00009 0.00013 0.00011 -0.00021 -0.00010 -0.00002 0.00000 -0.00006 -0.00002 -0.00018 0.00051 -0.00016 0.00004 0.00004 0.00050 -0.00001 -0.00021 0.00006 0.00015 0.00008 -0.00025 0.00009 0.00037 0.00004 0.00000 0.00001 0.00003 0.00005 0.00007 0.00014 0.00077 0.00020 0.00117 -0.00024 -0.00003 0.00004 -0.00016 -0.00028 -0.00031 0.00000 0.00027 0.00034 -0.00009 0.00004 -0.00040 -0.00018 0.00034 0.00006 0.00012 -0.00016 -0.00058 0.00022 -0.00017 -0.00011 -0.00005 -0.00011 0.00024 0.00021 -0.00019 -0.00002 -0.00006 0.00021 0.00002 0.00005 -0.00001 0.00021 -0.00014 -0.00014 0.00010 0.00004 -0.00005 -0.00007 0.00012 0.00003 0.00010 -0.00010 0.00007 -0.00005 -0.00001 -0.00009 0.00011 -0.00001 0.00009 -0.00012 0.00005 0.00005 0.00013 -0.00018 -0.00010 0.00003 0.00007 0.00015 -0.00006 -0.00009 0.00004 0.00009 -0.00014 0.00032 0.00000 -0.00007 -0.00008 -0.00006 -0.00010 0.00064 0.00011 -0.00147 -0.00156 -0.00139 -0.00139 -0.00185 -0.00178 0.00226 0.00180 0.00187 0.00168 0.00164 0.00126 -0.00159 -0.00163 -0.00201 -0.00165 0.00045 0.00205 0.00415 0.00094 0.00063 0.00079 0.00071 0.00040 0.00056 -0.00059 -0.00047 -0.00046 -0.00032 -0.00020 -0.00019 -0.00024 -0.00025 -0.00061 -0.00062 -0.00186 -0.00144 -0.00009 0.00033 -0.00021 -0.00035 0.00012 -0.00004 0.00008 0.00040 0.00006 0.00071 0.00102 0.00069 0.00029 0.00061 0.00027 -0.00091 -0.00090 -0.00108 -0.00074 -0.00073 -0.00092 -0.00088 -0.00088 -0.00106 0.00059 -0.00016 -0.00142 -0.00217 -0.00065 -0.00124 0.00139 0.00079 0.00011 -0.00029 0.00012 -0.00028 0.00023 0.00001 0.00021 -0.00001 -0.00011 0.00002 0.00030 0.00044 0.00049 -0.00006 0.00123 0.00068 -0.00043 -0.00036 0.00015 0.00022 -0.00014 0.00003 0.00008 0.00025 -0.00003 0.00052 0.00053 0.00108 -0.00005 -0.00055 -0.00012 -0.00062 2.66326 2.76288 2.80013 2.78730 2.69850 2.82297 2.79495 2.70758 2.64090 1.92289 1.92896 2.57524 2.57906 2.90169 2.11138 2.08123 2.91168 2.08669 2.11034 2.08460 2.10465 2.10851 2.08705 2.68878 2.69781 2.71544 2.67394 2.68631 2.66562 2.06936 2.65899 2.06694 2.67232 2.06818 2.67717 2.06806 2.67171 2.06841 2.07604 2.06987 2.07908 2.09425 2.09453 2.04479 1.96456 2.06958 2.07010 1.92557 2.01936 2.05225 2.08079 2.04389 2.06104 2.04621 1.93727 1.92685 1.91733 1.90090 1.90304 1.87726 1.93544 1.90207 1.95003 1.88634 1.90102 1.88725 1.91783 1.90595 1.91837 1.92166 1.90948 1.89035 1.92434 1.94603 1.90181 1.89280 1.90604 1.89221 2.10489 2.12947 2.04827 2.06312 2.16608 2.05328 2.09217 2.13334 2.05765 2.12379 2.09356 2.06535 2.11583 2.10350 2.06373 2.09246 2.10501 2.08556 2.09365 2.07494 2.11443 2.10361 2.10888 2.07061 2.16809 2.02617 2.08870 2.18145 2.02067 2.08107 2.14709 2.02817 2.10787 1.83685 1.94554 1.94657 1.91249 1.91199 1.90903 0.01181 -3.12910 3.14143 1.06953 -1.06991 0.94776 -1.16191 3.05379 -2.80887 1.36464 -0.70284 -0.94272 -3.01709 1.18167 2.81412 0.73974 -1.34468 0.81006 -2.36819 -2.98373 0.12121 1.03184 3.14132 -1.07043 -2.86759 -0.75811 1.31333 -1.03163 1.07194 -3.12331 2.88366 -1.29595 0.79198 1.22509 -1.95806 -2.73076 0.36928 3.02402 -0.10905 0.35063 -2.78244 -0.00937 3.10933 0.03323 -3.12033 -0.97825 -3.07824 1.12939 1.14666 -0.95333 -3.02889 -3.09271 1.09049 -0.98507 0.98005 -1.15519 3.06917 3.06388 0.92865 -1.13018 -1.17281 2.97514 0.91632 3.11012 0.00229 0.00352 -3.10431 -3.09444 0.06470 0.01164 -3.11241 0.02796 -3.12179 -3.07479 0.05864 -3.13796 0.02247 -0.03770 3.12273 3.09630 -0.02163 -0.03693 3.12833 -0.01363 -3.13602 3.09473 -0.02765 -0.01674 3.13962 3.10770 -0.01913 -0.00933 -3.13843 3.11364 -0.01547 -3.13231 0.00858 -0.01037 3.13052 -3.13587 0.00636 -0.00873 3.13351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000042 0.007058 0.001643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125630e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 21 19 21 6 7 10 8 9 11 12 37 38 18 20 8 22 23 9 24 25 26 27 28 29 13 14 12 15 18 16 30 17 31 20 32 19 33 19 34 35 36 39 40 41 1.4093 1.462 1.4823 1.4749 1.4279 1.4939 1.4789 1.4327 1.3974 1.0174 1.0207 1.3627 1.3648 1.5355 1.1172 1.1013 1.5407 1.1043 1.1168 1.1031 1.1137 1.1158 1.1044 1.4229 1.4273 1.437 1.415 1.4215 1.4103 1.0951 1.4072 1.0937 1.4141 1.0944 1.4168 1.0943 1.4136 1.0945 1.0986 1.0953 1.1002 1.1082 1.1083 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 6 6 7 8 8 9 12 12 37 18 2 2 2 8 8 22 2 2 2 9 9 24 3 3 3 6 6 26 3 3 3 7 7 28 2 2 13 3 3 12 4 4 11 10 10 16 10 10 17 11 11 20 13 13 19 14 14 19 5 5 12 1 1 16 5 5 15 1 1 1 39 39 40 1 2 2 2 3 3 3 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 10 10 9 11 11 37 38 38 20 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 13 14 14 12 15 15 11 18 18 16 30 30 17 31 31 20 32 32 19 33 33 19 34 34 12 35 35 16 17 17 15 36 36 39 40 41 40 41 41 117.1498 112.5171 118.5672 118.5412 110.3407 115.7027 117.5828 119.2296 117.1223 118.107 117.2392 110.9821 110.3808 109.8603 108.911 109.0593 107.5693 110.8733 108.9771 111.7219 108.0886 108.9537 108.1192 109.8937 109.2095 109.9171 110.1094 109.3914 108.297 110.2675 111.5006 108.9692 108.4376 109.2072 108.4128 120.6018 121.9974 117.3655 118.216 124.1013 117.6419 119.8753 122.2355 117.8876 121.6828 119.9467 118.342 121.2239 120.5244 118.2439 119.8946 120.602 119.4944 119.9524 118.8924 121.1453 120.5251 120.8224 118.6473 124.2283 116.0892 119.6697 124.9791 115.779 119.2418 123.0164 116.2 120.78 105.2254 111.4712 111.5342 109.5824 109.5525 109.3853 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 21 21 19 19 19 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 37 37 38 38 20 20 18 18 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 14 14 2 2 13 13 3 3 15 15 3 3 12 12 4 4 11 11 10 10 30 30 10 10 31 31 11 11 32 32 13 13 33 33 14 14 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 19 16 17 39 40 41 8 22 23 8 22 23 9 24 25 9 24 25 13 14 13 14 6 26 27 6 26 27 7 28 29 7 28 29 12 15 12 15 11 18 11 18 12 35 15 36 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 16 30 16 30 17 31 17 31 4 18 4 18 20 32 20 32 5 35 5 35 19 33 19 33 19 34 19 34 5 36 5 36 1 17 1 17 1 16 1 0.6399 -179.2903 180.0749 61.3692 -61.2221 54.3822 -66.4666 175.0713 -161.0663 78.0849 -40.3772 -54.1101 -172.9607 67.6326 161.3283 42.4778 -76.9289 46.5074 -135.7127 -171.0729 6.707 59.066 179.9483 -61.3763 -164.3415 -43.4592 75.2162 -59.0743 61.4447 -178.9265 165.2397 -74.2413 45.3876 70.206 -112.1744 -156.4258 21.1938 173.37 -6.1657 20.0948 -159.4408 -0.5247 178.1711 1.8967 -178.7794 -56.0542 -176.3931 64.7055 65.6582 -54.6806 -173.582 -177.2157 62.4454 -56.456 56.2044 -66.1361 175.9126 175.5897 53.2492 -64.7021 -67.1463 170.5133 52.5619 178.1633 0.1405 0.2833 -177.7395 -177.2611 3.7781 0.5873 -178.3735 1.5956 -178.8488 -176.1795 3.3761 -179.8046 1.2872 -2.1723 178.9195 177.4114 -1.2405 -2.133 179.215 -0.8091 -179.6772 177.2445 -1.6237 -0.9347 179.9076 178.0492 -1.1086 -0.5269 -179.8208 178.3934 -0.9005 -179.4664 0.4616 -0.6243 179.3037 -179.6693 0.3962 -0.4935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 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2.569878 4.674644 7.299648 9.296519 11.522133 5.832525 4.940672 7.137013 6.438670 3.464209 8.694083 9.604941 3.906010 2.180950 9.387200 3.427147 1.094536 10.972591 2.163297 10.785999 4.027476 5.901197 6.016553 4.456207 4.940555 7.989360 7.388517 6.684921 6.873628 5.000133 2.485772 8.972604 4.342410 0.000000 12.948988 7.395531 4.642213 2.720342 2.092984 6.446132 7.030555 5.192137 5.888901 8.759309 3.450417 2.184870 9.461983 9.651064 3.857562 10.841268 11.006506 1.098591 11.558513 3.307951 13.689925 6.305956 7.050014 7.946808 6.962265 4.581816 5.672272 6.351884 5.868038 9.061111 9.405806 4.950368 11.437768 11.746114 0.000000 12.861084 7.285476 4.695351 5.277970 2.093408 7.039914 6.561589 5.639462 5.026795 8.676353 3.446797 3.882083 9.544715 9.408201 2.187350 10.910050 10.783124 3.305445 11.481186 1.095323 13.717041 7.413452 7.778381 7.003935 6.928449 5.763445 5.524804 4.897172 4.697494 9.266996 9.036131 2.513459 11.604639 11.429897 4.179012 0.000000 11.173166 6.019811 3.825630 1.017435 4.030464 4.877548 5.883830 4.071960 5.220529 7.215632 3.369197 2.092032 7.850824 8.086845 4.525025 9.143722 9.350226 2.673400 9.835179 4.750210 11.884184 4.414485 5.432749 6.939927 5.603204 3.323999 4.920127 5.946800 5.432934 7.515862 7.931990 5.500287 9.727292 10.095567 2.496762 5.821311 0.000000 9.512384 4.344957 2.455151 1.020680 4.510173 3.309607 4.201229 2.747022 3.760335 5.524494 2.626948 2.072477 6.266209 6.346484 4.010962 7.554690 7.623529 3.344577 8.165850 4.739734 10.294669 2.793413 4.035061 5.276618 3.898796 2.324873 3.774116 4.598765 4.097400 6.058374 6.187145 4.756693 8.222538 8.359683 3.697846 5.822083 1.747986 0.000000 2.047563 7.564144 10.439976 12.169857 14.692303 8.296591 8.495986 9.699444 9.874581 6.149148 11.853467 12.647362 5.370117 5.726708 12.645242 3.966117 4.438605 14.038831 3.330661 14.037628 1.100185 8.507028 7.856005 8.219926 8.718228 10.339668 9.717883 9.886885 10.612776 6.036170 6.590823 12.273814 3.686480 4.503255 14.728070 14.721803 12.894353 11.292745 0.000000 2.133420 6.546963 9.389072 11.233706 13.540161 7.251774 7.615406 8.537393 8.851392 5.213733 10.757579 11.604739 4.225533 5.125934 11.479650 2.882571 4.088364 12.955020 2.774969 12.851752 1.108203 7.659971 6.716848 7.373929 8.034597 9.190463 8.400797 8.718814 9.683469 4.722005 6.117770 11.081045 2.391939 4.520152 13.680082 13.499003 12.007368 10.435211 1.804384 0.000000 2.134302 6.562930 9.349282 10.830365 13.541935 7.036946 7.678573 8.462198 9.003630 5.216018 10.741982 11.407577 4.224196 5.129529 11.648653 2.873179 4.095742 12.796675 2.774941 13.004608 1.108340 7.201876 6.468748 7.625616 7.883337 8.977195 8.534680 9.078019 9.836968 4.733952 6.115067 11.400871 2.379273 4.528522 13.413957 13.763538 11.499549 9.980024 1.804162 1.808839 0.000000 1.2686180 0.1002960 0.0972405 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= 234 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11404 LenP2D= 36188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.45D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -914.405208912358 -914.499403488835 -0.094194576477 -914.648208306188 -0.148804817353 -914.655282277429 -0.007073971241 -914.669334119838 -0.014051842409 -914.670769541741 -0.001435421903 -914.670807969094 -0.000038427354 -914.670819369637 -0.000011400543 -914.670978521526 -0.000159151889 -914.670983548897 -0.000005027371 -914.670981182127 0.000002366769 -914.670984282501 -0.000003100373 -914.670984361556 -0.000000079056 -914.670984362013 -0.000000000457 -914.670984362110 -0.000000000097 -914.670984362145 -0.000000000035 -914.670984362 16 9.105957332473e+02 -5.282250916486e+03 1.880557639477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01898875e+00 1.64504066e-01 -5.79834682e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009073285 0.006479815 -0.000408122 -0.004003537 0.016154131 -0.001534145 -0.002959003 -0.014205717 0.000199113 0.001397874 -0.006984416 -0.015168283 -0.011194374 0.001085936 -0.000714286 -0.001059038 -0.012112712 0.003236788 -0.001351017 -0.012000306 -0.000217369 0.002333027 0.011274491 0.004791863 0.001217680 0.009591805 -0.002285050 -0.009665384 -0.015094504 0.001101861 0.009739355 0.013881085 0.001328466 -0.001055953 0.006698794 0.013580201 -0.002054936 -0.002705900 0.000373435 -0.009010546 0.003092921 -0.000672137 -0.001440817 -0.004466582 -0.003766352 0.005065284 -0.004585107 0.000807364 -0.000393505 -0.000886917 0.000088933 0.000273782 -0.001351097 0.000420625 0.000188576 0.013357054 -0.001544843 -0.003275123 -0.006532180 -0.002672936 0.006041909 0.012244902 -0.001154817 -0.000967145 0.003221990 -0.002107623 -0.001461286 0.000683565 -0.003731497 -0.001691202 0.001067776 0.003287106 -0.001502068 0.002853113 0.001412267 0.001485291 -0.001012557 -0.003997994 0.000448835 -0.000740636 -0.003118494 0.002122335 -0.000067320 0.002404471 0.000755866 -0.000347382 0.003587874 -0.003042522 -0.000218973 -0.000148505 -0.003076657 0.003655708 -0.000569282 0.002147350 -0.002924967 -0.002590800 0.004591964 -0.004703284 0.000691686 0.003118724 0.002804502 -0.000206544 -0.000097306 0.002170207 0.000721840 -0.000051525 -0.000778444 0.000074688 -0.009558735 0.006796462 0.005992873 0.010222049 -0.004161147 -0.000264437 0.005381216 -0.006282587 0.000926409 0.001873338 -0.008098509 -0.004322808 0.001433935 -0.006853011 0.006168462 0.016154131 0.005568136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.687361610282 -914.687536937351 -0.000175327069 -914.687534278391 0.000002658960 -914.687538794916 -0.000004516524 -914.687554656729 -0.000015861813 -914.687557664540 -0.000003007811 -914.687556691255 0.000000973285 -914.687557942313 -0.000001251058 -914.687557971732 -0.000000029419 -914.687557972056 -0.000000000324 -914.687557972141 -0.000000000085 -914.687557972161 -0.000000000020 -914.687557972 12 9.101692975936e+02 -5.263941090338e+03 1.871467274182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785252 -14.019237 -14.013640 -14.010974 -13.982893 -9.954070 -9.950558 -9.947538 -9.944853 -9.938792 -9.936843 -9.935902 -9.935411 -9.934172 -9.920074 -9.915849 -9.905120 -9.904394 -9.902898 -9.901593 -9.899818 -0.959982 -0.886339 -0.862627 -0.842327 -0.828571 -0.766912 -0.716590 -0.710329 -0.683281 -0.675891 -0.669662 -0.643976 -0.614068 -0.601910 -0.569758 -0.557431 -0.546576 -0.535383 -0.506924 -0.494173 -0.483490 -0.475964 -0.460088 -0.444172 -0.438495 -0.426620 -0.422451 -0.411815 -0.408132 -0.406276 -0.399266 -0.389472 -0.383952 -0.381503 -0.376445 -0.368876 -0.357713 -0.351394 -0.347623 -0.332758 -0.330964 -0.324251 -0.320889 -0.316633 -0.305127 -0.286320 -0.279880 -0.274772 -0.250768 -0.224904 -0.216864 -0.198766 -0.189857 -0.171286 -0.157138 -0.042487 -0.036795 -0.024400 -0.014236 0.046807 0.051456 0.068409 0.078758 0.081687 0.087919 0.093041 0.095045 0.098798 0.103649 0.109366 0.117331 0.128196 0.133287 0.135667 0.144580 0.145711 0.154186 0.155007 0.159943 0.163454 0.167062 0.170492 0.174110 0.176419 0.180781 0.187616 0.189445 0.194053 0.201492 0.208843 0.214007 0.218285 0.225845 0.232508 0.235247 0.248290 0.252574 0.275429 0.278993 0.283203 0.287320 0.289863 0.293700 0.299311 0.304986 0.310187 0.314619 0.324630 0.326686 0.334326 0.335067 0.340799 0.346601 0.355264 0.363616 0.366988 0.369136 0.372599 0.380275 0.390517 0.398200 0.399638 0.401201 0.406120 0.409647 0.415504 0.423497 0.430106 0.435041 0.438302 0.445714 0.449451 0.456663 0.462217 0.474107 0.480130 0.488046 0.494747 0.502611 0.518176 0.548852 0.551975 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269764 -0.175552 -0.206137 -0.670424 -0.003548 -0.380301 -0.412289 -0.421926 -0.412483 0.468328 0.369845 0.245178 -0.385684 -0.350088 -0.282159 -0.358098 -0.376091 -0.459260 0.319675 -0.379261 -0.537357 0.200952 0.213499 0.224230 0.202499 0.252172 0.223210 0.199072 0.231790 0.219645 0.241231 0.232852 0.236600 0.245535 0.225447 0.233458 0.298907 0.318838 0.242869 0.217911 0.216676 0.00000 1.41790633e+00 3.14080729e-01 7.71596237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6040 0.7983 1.9612 4.1800 -154.9446 -121.1286 -113.4756 -13.1887 6.4283 2.4676 -25.0950 8.7210 16.3740 -13.1887 6.4283 2.4676 378.6587 18.0877 -0.7823 -20.8339 -7.2272 93.8631 -15.0577 10.6172 9.5974 -51.1283 -14044.6321 -472.3030 -874.7195 -507.7556 397.3970 32.3162 -0.3721 -15.7891 -15.3905 -2170.5643 -2130.4719 -188.5311 79.7011 -27.8026 2.0258 0 -914.687558 7.405E-9 6.813E-5 -18.6575155,6.4838622,12.1736533,-9.8054845,4.7792778,1.8345796 C01 [X(C16H20N4O1)] 1.4179063 0.3140807 0.7715962 @ -0.000058483 0.000051756 -0.000015483 -0.000106856 0.000148725 0.000149774 0.000103586 0.000052089 0.000097552 -0.000019041 -0.000103173 0.000021691 -0.000025813 0.000022446 -0.000019761 0.000088172 -0.000024550 -0.000198370 0.000009152 -0.000045381 -0.000071509 -0.000016654 -0.000035885 0.000002757 0.000000074 -0.000042985 -0.000116886 0.000026388 -0.000249747 0.000124661 -0.000135617 0.000080693 0.000024519 0.000093569 -0.000068012 -0.000091048 -0.000214669 0.000027502 -0.000042563 0.000198741 0.000146234 -0.000039516 0.000037940 -0.000021581 -0.000005756 0.000165321 0.000053259 -0.000080524 -0.000181825 0.000049091 -0.000083396 -0.000028768 -0.000031311 0.000090413 0.000073589 -0.000102035 0.000099000 -0.000050678 0.000000028 -0.000002872 0.000077742 -0.000001616 -0.000028503 0.000008937 0.000018035 0.000015427 0.000005759 -0.000023256 0.000023459 -0.000069709 -0.000010501 0.000060165 -0.000056201 -0.000014689 0.000002419 -0.000007791 0.000012911 -0.000004171 0.000004145 -0.000000837 -0.000001592 -0.000001449 0.000020545 0.000008711 -0.000015243 -0.000002212 0.000024966 -0.000006728 0.000021602 0.000018253 0.000015421 0.000002756 -0.000008917 0.000007569 -0.000011007 -0.000024605 -0.000005633 -0.000006775 0.000025438 0.000030397 0.000005597 0.000002798 -0.000000170 0.000017092 -0.000013732 0.000011821 -0.000015087 0.000002938 -0.000042321 0.000081154 0.000030898 0.000064330 0.000031209 -0.000028995 0.000018510 -0.000022050 0.000017186 0.000003814 -0.000022205 0.000010378 -0.000001329 0.000012172 0.000024798 264.19739999999985 AuxInfo=1/0/N:21,13,14,16,17,15,20,6,7,8,9,18,10,19,12,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ONNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s11;s10;s10;s11;s13;s14;s5s12;s1s16s17;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000203480 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.19739999999985 0 1 AuxInfo=1/0/N:21,13,14,16,17,15,20,6,7,8,9,18,10,19,12,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ONNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s11;s10;s10;s11;s13;s14;s5s12;s1s16s17;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-535.inp" -scrdir="/scratch/" chk=000203480-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 000203480 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000352 0.000089 0.043798 0.013127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.331421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.6169536861 250 584 250 76 76 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 AuxInfo=1/0/N:21,13,14,16,17,15,20,6,7,8,9,18,10,19,12,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ONNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s11;s10;s10;s11;s13;s14;s5s12;s1s16s17;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698528 0.000000 8.572005 2.888936 0.000000 10.409826 5.095342 2.811147 0.000000 12.853675 7.155643 4.295827 3.732628 0.000000 6.567361 1.482299 2.479994 4.018884 6.531372 0.000000 6.516809 1.474901 2.477860 4.933671 6.593634 2.459070 0.000000 7.973516 2.486952 1.493854 3.124762 5.110210 1.535487 2.894946 0.000000 7.937247 2.483656 1.478937 4.222407 5.180440 2.890029 1.540736 2.440241 0.000000 4.271342 1.427933 4.307041 6.348560 8.582512 2.502098 2.495363 3.794789 3.793515 0.000000 9.996224 4.302265 1.432653 2.453271 2.864127 3.781264 3.796319 2.478001 2.490359 5.726994 0.000000 10.832105 5.229981 2.462588 1.397445 2.461073 4.385281 4.862017 3.142978 3.766563 6.609836 1.437038 0.000000 3.771904 2.476377 5.221406 7.035162 9.384053 3.030852 3.804801 4.345673 4.916412 1.422936 6.590923 7.382083 0.000000 3.697441 2.497253 5.161038 7.238797 9.420652 3.712968 2.893918 4.962334 4.391505 1.427348 6.571345 7.492369 2.435006 0.000000 10.774169 5.138789 2.515495 3.721872 2.442390 4.885439 4.467632 3.554455 2.949518 6.546901 1.414968 2.440071 7.442137 7.315182 0.000000 2.506610 3.775569 6.594281 8.363091 10.787000 4.396723 4.963772 5.751766 6.197156 2.474219 7.980327 8.765551 1.410323 2.820575 8.814606 0.000000 2.391111 3.783371 6.542392 8.536730 10.814893 4.891554 4.296912 6.228557 5.781164 2.469797 7.959969 8.857286 2.811561 1.407189 8.700874 2.441816 0.000000 12.226641 6.586014 3.750785 2.468351 1.362703 5.765664 6.151359 4.434792 4.913733 7.985008 2.448827 1.421516 8.742016 8.862075 2.759395 10.136464 10.238435 0.000000 1.409341 4.292483 7.169073 9.046416 11.447409 5.178622 5.168028 6.571352 6.567730 2.865168 8.591694 9.434874 2.447802 2.449323 9.382304 1.416830 1.413611 10.825107 0.000000 12.176962 6.519713 3.789787 4.183665 1.364781 6.143311 5.856866 4.733001 4.349188 7.936684 2.448702 2.787247 8.794979 8.716840 1.414053 10.180357 10.106683 2.328533 10.781367 0.000000 1.461955 6.562422 9.427671 11.150712 13.658468 7.250262 7.571393 8.639403 8.913749 5.165406 10.832254 11.617126 4.301629 4.898450 11.636974 2.892120 3.723835 13.001965 2.450296 13.020506 0.000000 6.763363 2.144514 2.766733 3.671828 6.671786 1.117245 2.783668 2.172084 3.340105 2.941299 3.998798 4.334524 3.555531 3.900024 5.258642 4.783168 5.047291 5.747660 5.423770 6.444297 7.502488 0.000000 6.302627 2.125832 3.428413 4.660853 7.229201 1.101272 3.406403 2.162149 3.871547 2.667265 4.611394 5.110748 2.629191 4.027402 5.687865 3.944620 4.988137 6.437472 4.966183 6.892528 6.778540 1.789928 0.000000 6.220118 2.110506 3.416352 5.983659 7.313262 3.401772 1.104341 3.862683 2.156391 2.657710 4.621223 5.798874 3.995909 2.646397 5.045763 4.967370 3.950204 7.016299 4.954052 6.433312 7.361143 3.798183 4.217895 0.000000 6.711115 2.154482 2.781761 4.744500 6.747846 2.810963 1.116793 3.369645 2.176893 2.944252 4.027588 4.868562 4.294164 3.061883 4.848752 5.355637 4.423814 6.177905 5.415343 6.157124 7.840222 2.674769 3.817649 1.798307 0.000000 8.693318 3.439601 2.129063 2.501307 4.866400 2.177007 3.892509 1.103133 3.393874 4.643810 2.634507 2.774414 5.031207 5.843941 3.838906 6.405800 7.062323 3.999089 7.313543 4.779178 9.268895 2.471497 2.516293 4.911342 4.186461 0.000000 8.063485 2.776863 2.146053 3.986595 5.293938 2.175707 3.299079 1.113731 2.706951 3.995295 2.880289 3.735016 4.374772 5.236836 3.588403 5.767842 6.441843 4.844680 6.677480 4.753338 8.644455 3.093306 2.471501 4.060367 4.041755 1.796862 0.000000 8.015946 2.773371 2.154511 4.933731 5.383150 3.307140 2.169409 2.728361 1.115806 3.988512 2.912570 4.306077 4.952290 4.674539 2.993518 6.216920 5.987346 5.317708 6.664202 4.379813 8.916380 4.028990 4.092887 2.427911 3.087539 3.732690 2.517442 0.000000 8.625147 3.428863 2.113981 4.496193 5.005493 3.882842 2.171004 3.396277 1.104431 4.633349 2.664011 3.898511 5.863627 4.979464 2.831874 7.080396 6.358377 4.880918 7.297819 4.115105 9.698729 4.145116 4.913771 2.510552 2.450001 4.224298 3.715859 1.800911 0.000000 4.657071 2.711021 5.076820 6.722546 9.030033 2.817016 4.168325 3.954797 5.003938 2.186231 6.348221 7.064437 1.095064 3.435862 7.213368 2.157435 3.905814 8.375848 3.428750 8.504035 4.938598 3.497677 2.088325 4.526015 4.748287 4.508476 3.852714 4.948461 6.044892 0.000000 4.543271 2.753558 4.970952 7.084451 9.106490 4.014058 2.556568 5.093568 4.057398 2.195319 6.319347 7.266465 3.437778 1.093742 6.995447 3.913651 2.152472 8.598591 3.426453 8.375593 5.844315 4.079402 4.577101 2.147870 2.506724 6.007865 5.461748 4.472134 4.423309 4.359408 0.000000 10.399847 4.944013 2.786157 4.628467 3.415769 4.989286 4.190893 3.796822 2.663873 6.283417 2.185509 3.445141 7.211872 6.969776 1.094390 8.536332 8.323635 3.852681 9.036093 2.172797 11.290177 5.507064 5.791065 4.553599 4.738556 4.335493 3.630732 2.399624 2.495227 7.053557 6.631135 0.000000 2.799306 4.638121 7.351205 8.983935 11.440191 5.058102 5.923863 6.354870 7.062804 3.452716 8.694145 9.422651 2.162853 3.914633 9.538573 1.094320 3.443231 10.769903 2.192892 10.872165 2.592859 5.475553 4.405208 5.975088 6.351881 6.906039 6.287043 7.014403 8.001378 2.459082 5.007862 9.285243 0.000000 2.569879 4.674644 7.299648 9.296518 11.522132 5.832525 4.940672 7.137013 6.438670 3.464209 8.694082 9.604941 3.906011 2.180949 9.387199 3.427147 1.094536 10.972591 2.163297 10.785999 4.027477 5.901196 6.016552 4.456207 4.940555 7.989360 7.388517 6.684921 6.873628 5.000133 2.485772 8.972604 4.342411 0.000000 12.948988 7.395531 4.642213 2.720342 2.092984 6.446132 7.030555 5.192136 5.888901 8.759309 3.450417 2.184870 9.461982 9.651064 3.857562 10.841268 11.006507 1.098591 11.558513 3.307951 13.689925 6.305956 7.050013 7.946808 6.962265 4.581815 5.672271 6.351884 5.868038 9.061111 9.405806 4.950368 11.437768 11.746114 0.000000 12.861084 7.285476 4.695350 5.277970 2.093409 7.039914 6.561589 5.639462 5.026795 8.676353 3.446797 3.882083 9.544714 9.408201 2.187350 10.910049 10.783124 3.305445 11.481186 1.095323 13.717041 7.413451 7.778381 7.003935 6.928449 5.763445 5.524803 4.897172 4.697493 9.266996 9.036132 2.513458 11.604639 11.429896 4.179012 0.000000 11.173166 6.019811 3.825629 1.017435 4.030464 4.877548 5.883830 4.071959 5.220528 7.215632 3.369197 2.092032 7.850823 8.086845 4.525025 9.143721 9.350226 2.673401 9.835179 4.750210 11.884184 4.414485 5.432748 6.939927 5.603204 3.323998 4.920126 5.946800 5.432934 7.515862 7.931991 5.500287 9.727292 10.095566 2.496763 5.821311 0.000000 9.512384 4.344957 2.455151 1.020681 4.510173 3.309607 4.201228 2.747022 3.760334 5.524494 2.626948 2.072477 6.266208 6.346484 4.010961 7.554689 7.623529 3.344578 8.165850 4.739734 10.294669 2.793413 4.035061 5.276617 3.898795 2.324874 3.774115 4.598765 4.097399 6.058373 6.187145 4.756693 8.222538 8.359682 3.697846 5.822083 1.747987 0.000000 2.047563 7.564143 10.439976 12.169857 14.692302 8.296590 8.495986 9.699444 9.874581 6.149147 11.853467 12.647362 5.370117 5.726707 12.645242 3.966117 4.438605 14.038831 3.330660 14.037628 1.100184 8.507028 7.856005 8.219925 8.718228 10.339668 9.717883 9.886885 10.612776 6.036169 6.590823 12.273814 3.686479 4.503255 14.728069 14.721802 12.894352 11.292744 0.000000 2.133420 6.546962 9.389073 11.233706 13.540161 7.251774 7.615406 8.537393 8.851393 5.213733 10.757579 11.604739 4.225534 5.125934 11.479650 2.882572 4.088364 12.955021 2.774969 12.851752 1.108203 7.659971 6.716849 7.373929 8.034597 9.190464 8.400797 8.718814 9.683470 4.722005 6.117770 11.081045 2.391940 4.520152 13.680082 13.499002 12.007367 10.435210 1.804383 0.000000 2.134301 6.562930 9.349283 10.830365 13.541935 7.036947 7.678574 8.462198 9.003631 5.216018 10.741982 11.407577 4.224197 5.129529 11.648653 2.873180 4.095742 12.796675 2.774941 13.004608 1.108340 7.201876 6.468749 7.625616 7.883337 8.977195 8.534680 9.078020 9.836969 4.733952 6.115067 11.400872 2.379274 4.528522 13.413957 13.763538 11.499549 9.980024 1.804162 1.808839 0.000000 C16H20N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19739999999985 AuxInfo=1/0/N:21,13,14,16,17,15,20,6,7,8,9,18,10,19,12,11,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:41ONNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2;s3;s4s11;s10;s10;s11;s13;s14;s5s12;s1s16s17;s5s15;s1;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s20;s4;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2686180 0.1002960 0.0972404 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= 13861 NPrTT= 70626 LenC2= 11404 LenP2D= 36188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.45D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -914.428367341835 -914.519413366424 -0.091046024589 -914.662107027546 -0.142693661122 -914.666936539646 -0.004829512099 -914.685929706913 -0.018993167268 -914.687539176079 -0.001609469165 -914.687578818793 -0.000039642714 -914.687594643981 -0.000015825189 -914.687615746163 -0.000021102181 -914.687617618429 -0.000001872267 -914.687616723242 0.000000895187 -914.687619275073 -0.000002551831 -914.687619314664 -0.000000039590 -914.687619315511 -0.000000000847 -914.687619315638 -0.000000000127 -914.687619315664 -0.000000000025 -914.687619316 16 9.101689612669e+02 -5.263940639401e+03 1.871467105132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 6.11D+02 1.44D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.31D+02 1.99D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.26D+00 1.02D-01. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.11D-03 2.48D-03. 78 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.26D-07 3.04D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.15D-11 2.86D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.19D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 580 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.827 -6.232 174.091 -3.444 1.036 138.051 528.931 -8.924 349.884 -21.371 1.867 263.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4583.400S Mon Nov 6 12:59:07 2017 -18.78525 -14.01925 -14.01364 -14.01098 -13.98290 -9.95407 -9.95056 -9.94754 -9.94485 -9.93880 -9.93685 -9.93590 -9.93541 -9.93418 -9.92008 -9.91585 -9.90512 -9.90439 -9.90290 -9.90160 -9.89982 -0.95998 -0.88634 -0.86263 -0.84233 -0.82857 -0.76692 -0.71659 -0.71033 -0.68328 -0.67589 -0.66966 -0.64398 -0.61407 -0.60191 -0.56976 -0.55743 -0.54658 -0.53538 -0.50693 -0.49418 -0.48349 -0.47597 -0.46009 -0.44417 -0.43850 -0.42662 -0.42245 -0.41182 -0.40813 -0.40628 -0.39927 -0.38947 -0.38395 -0.38150 -0.37644 -0.36887 -0.35771 -0.35139 -0.34762 -0.33276 -0.33097 -0.32425 -0.32089 -0.31663 -0.30513 -0.28632 -0.27988 -0.27477 -0.25077 -0.22490 -0.21686 -0.19877 -0.18986 -0.17129 -0.15714 -0.04249 -0.03680 -0.02440 -0.01423 0.04681 0.05145 0.06841 0.07876 0.08168 0.08792 0.09304 0.09504 0.09880 0.10365 0.10936 0.11733 0.12819 0.13329 0.13566 0.14459 0.14571 0.15418 0.15501 0.15994 0.16345 0.16706 0.17048 0.17412 0.17642 0.18079 0.18761 0.18944 0.19405 0.20149 0.20884 0.21402 0.21828 0.22584 0.23250 0.23524 0.24829 0.25259 0.27541 0.27897 0.28318 0.28732 0.28986 0.29366 0.29930 0.30499 0.31021 0.31460 0.32463 0.32668 0.33431 0.33509 0.34082 0.34659 0.35526 0.36362 0.36700 0.36912 0.37259 0.38027 0.39053 0.39818 0.39960 0.40120 0.40609 0.40965 0.41550 0.42347 0.43005 0.43504 0.43828 0.44571 0.44945 0.45665 0.46222 0.47408 0.48014 0.48803 0.49474 0.50261 0.51818 0.54885 0.55198 0.56392 0.59147 0.59675 0.60488 0.61927 0.62805 0.63456 0.64496 0.65547 0.65748 0.65840 0.67729 0.68367 0.69862 0.72859 0.73227 0.76937 0.78738 0.79244 0.80729 0.83204 0.84966 0.85491 0.86684 0.88361 0.89449 0.91130 0.92276 0.93638 0.94166 0.95126 0.96249 0.97438 0.99195 1.00384 1.01138 1.03603 1.04170 1.04200 1.04734 1.05499 1.08839 1.09600 1.11272 1.11850 1.12220 1.12690 1.15369 1.16070 1.16951 1.19562 1.21337 1.21709 1.23650 1.27581 1.30573 1.33062 1.34547 1.35346 1.45162 1.47846 1.48955 1.53017 1.57452 1.58823 1.79497 22.29258 22.33982 22.51549 22.52293 22.54331 22.55374 22.57778 22.58020 22.61016 22.63381 22.63982 22.66881 22.67595 22.72016 22.72599 22.78408 31.49670 31.52790 31.57393 31.57767 41.56475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269764 -0.175541 -0.206333 -0.670387 -0.003530 -0.380252 -0.412437 -0.421890 -0.412152 0.468347 0.369796 0.245173 -0.385714 -0.350197 -0.282116 -0.358083 -0.376041 -0.459212 0.319667 -0.379316 -0.537386 0.200987 0.213512 0.224248 0.202500 0.252129 0.223215 0.199026 0.231730 0.219657 0.241289 0.232815 0.236587 0.245541 0.225447 0.233471 0.298910 0.318826 0.242885 0.217910 0.216679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N C C C C C C C C C C C C C C C C -0.269764 -0.175541 -0.206333 -0.052650 -0.003530 0.034248 0.014311 0.053454 0.018604 0.468347 0.369796 0.245173 -0.166057 -0.108908 -0.049301 -0.121496 -0.130500 -0.233764 0.319667 -0.145845 0.140088 0.00000 -1.41173697e+00 8.16082304e-01 2.12531180e-01 3.34827433e+02 -6.23232402e+00 1.74091350e+02 -3.44424568e+00 1.03632758e+00 1.38050879e+02 -2.9824 -0.0006 0.0006 0.0008 3.1467 12.7368 22.3438 42.8902 52.2951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1031 42.6127 52.2915 76.8384 81.8115 95.2662 119.9609 168.9885 172.0840 193.3611 227.2225 247.8801 257.6087 271.5708 300.6478 321.2486 357.9599 372.1251 389.4466 411.7926 421.0901 437.9935 459.5104 467.3891 479.2919 486.9926 528.9429 542.3221 552.2169 580.1436 597.5647 627.7651 635.0695 678.8521 714.7440 717.3529 754.9913 773.7353 798.1902 812.9296 817.1886 820.1467 853.1259 878.2888 897.7881 917.4440 928.1283 939.3568 940.5514 964.2283 987.2540 1000.7395 1031.3868 1036.8340 1049.1831 1054.2192 1067.6668 1096.5368 1113.6680 1120.1402 1145.9640 1158.8608 1179.0363 1182.7762 1193.2120 1206.3657 1223.8227 1231.2041 1240.6111 1266.5786 1283.7808 1310.8872 1320.9736 1334.0015 1343.0659 1344.5796 1350.5936 1355.7229 1373.3627 1378.3890 1383.8625 1415.1490 1427.9277 1438.3561 1457.2958 1459.1677 1465.2225 1467.0143 1470.9174 1474.7937 1492.8990 1507.7576 1559.7283 1568.8466 1576.2456 1616.8904 1632.6006 2881.2344 2887.7215 2905.4789 2927.3034 2952.1985 3036.8308 3049.3690 3053.7620 3064.6732 3083.0551 3099.4009 3120.3159 3132.9980 3138.4955 3148.0620 3160.2118 3162.1837 3170.0140 3508.8190 3660.1070 5.3789 3.7648 5.0347 4.1892 3.2278 4.0459 4.4500 4.8235 4.9253 3.7919 2.1571 3.6481 1.4589 1.9554 2.8337 3.6943 3.9308 3.4642 2.8781 3.1685 3.3552 1.2737 2.5869 3.4023 2.5115 3.2797 2.3611 5.7795 1.2469 4.3085 5.2262 4.9050 6.1425 2.9865 3.4203 3.7626 4.0615 4.8094 1.3597 1.8348 1.6709 2.5191 1.5764 1.5192 3.8922 1.4116 1.4115 1.5488 2.6206 2.1242 5.4646 3.1998 1.7115 2.4239 1.9831 1.8504 2.0903 2.2396 1.2594 1.4100 4.7027 1.3521 2.4698 1.3515 1.5923 1.3380 1.5402 2.3252 2.0308 1.4723 1.7745 1.3236 1.9503 2.4598 1.5112 2.0225 1.6800 1.5925 2.5964 1.6274 1.5595 2.3348 3.2291 1.2171 1.0849 1.0929 1.1041 1.0504 1.1081 1.0718 3.0901 2.4215 6.4648 3.7942 7.0875 1.3303 6.4014 1.0717 1.0704 1.0686 1.0695 1.0333 1.1036 1.0912 1.0905 1.0930 1.0881 1.0904 1.0987 1.0880 1.0865 1.0869 1.0963 1.0949 1.0961 1.0456 1.1013 0.0015 0.0040 0.0081 0.0146 0.0127 0.0216 0.0377 0.0812 0.0859 0.0835 0.0656 0.1321 0.0570 0.0850 0.1509 0.2246 0.2968 0.2826 0.2572 0.3166 0.3505 0.1440 0.3218 0.4379 0.3399 0.4583 0.3892 1.0015 0.2240 0.8544 1.0995 1.1389 1.4596 0.8109 1.0295 1.1408 1.3640 1.6964 0.5104 0.7144 0.6574 0.9983 0.6760 0.6905 1.8484 0.7000 0.7164 0.8052 1.3659 1.1636 3.1381 1.8880 1.0727 1.5353 1.2862 1.2116 1.4039 1.5866 0.9203 1.0424 3.6387 1.0699 2.0229 1.1140 1.3357 1.1473 1.3592 2.0767 1.8416 1.3916 1.7231 1.3401 2.0051 2.5791 1.6060 2.1543 1.8055 1.7245 2.8853 1.8218 1.7596 2.7549 3.8792 1.4835 1.3575 1.3710 1.3966 1.3319 1.4126 1.3734 4.0577 3.2434 9.2662 5.5022 10.3751 2.0490 10.0528 5.2416 5.2591 5.3148 5.3997 5.3061 5.9968 5.9783 5.9914 6.0485 6.0934 6.1716 6.3028 6.2920 6.3057 6.3463 6.4510 6.4503 6.4897 7.5849 8.6929 0.6009 1.9865 1.1109 3.6293 3.0720 1.0855 2.7046 1.6196 2.3060 1.3451 13.2824 0.2846 2.4647 1.0720 8.8297 3.1496 3.3540 4.0217 3.4270 5.9904 8.9224 103.7697 8.2495 9.3959 5.0919 6.3548 23.6138 0.7349 168.3775 8.2153 18.5403 3.6280 0.9116 28.0684 14.5795 0.8105 0.6000 11.4834 9.0216 27.5208 74.6323 28.9528 4.2043 5.5223 0.5744 1.2145 0.2877 20.5066 102.5523 2.5695 27.2984 66.3600 5.5065 11.9901 8.0875 8.3721 0.3587 0.1995 0.1869 8.3877 36.0839 0.3127 112.4722 38.5334 6.4612 47.5396 316.8255 102.2492 5.3272 19.8562 42.1268 0.0114 22.8283 37.4426 1.0285 11.1020 1.1319 0.6723 10.6267 0.9617 55.2596 15.5778 4.9996 22.5141 6.2352 20.2331 86.4177 12.3333 7.5608 67.4447 115.6901 340.6368 61.1624 44.7023 0.3444 146.3434 4.7890 66.7065 63.1469 85.0584 85.5306 81.4164 55.1283 27.5482 29.4130 8.0856 20.2777 39.0032 32.0226 15.5449 20.3932 15.1634 18.8548 21.4136 4.0936 28.6895 36.5939 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.07 0.15 0.00 -0.06 -0.16 0.00 -0.03 -0.10 -0.12 0.03 -0.04 0.03 0.04 0.19 -0.01 -0.05 -0.18 0.00 -0.05 -0.15 0.01 -0.05 -0.14 0.02 -0.04 -0.11 0.00 -0.04 -0.10 0.01 0.00 0.00 -0.05 0.02 0.03 -0.02 -0.02 -0.05 0.03 -0.03 -0.06 0.07 -0.01 0.07 -0.02 0.01 0.03 0.03 0.00 0.02 -0.04 0.04 0.13 0.01 0.03 0.07 0.08 0.02 0.17 -0.01 0.10 0.21 -0.03 -0.02 -0.19 0.00 -0.07 -0.21 0.01 -0.05 -0.16 -0.02 -0.05 -0.15 0.00 -0.05 -0.15 0.04 -0.08 -0.13 0.05 -0.05 -0.11 0.01 -0.03 -0.09 -0.05 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