Gaussian 09 GINC-KIMIK2110 CBGUSER 000148890 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,15,16,11,12,13,9,4,8,14,6,3,10,7,5,17,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s11;s12s15;s1s2s14;s14;s14;s4;s4;s8;s9;s11;s12;s13;s14;s2;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25327.inp" -scrdir="/scratch/" chk=000148890.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148890 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 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 14 15 15 16 18 18 18 19 19 19 17 10 17 28 4 5 8 6 20 21 7 9 7 11 12 10 22 13 23 13 15 24 16 25 26 17 18 19 27 16 29 30 31 32 33 34 35 36 1.2277 1.3958 1.4041 1.0177 1.5144 1.413 1.3839 1.5144 1.0939 1.0938 1.4471 1.3848 1.4131 1.3839 1.3849 1.3961 1.0791 1.3983 1.0849 1.4056 1.3962 1.0842 1.3983 1.0849 1.0879 1.5318 1.5273 1.5276 1.0972 1.4055 1.0867 1.087 1.0954 1.095 1.0956 1.0949 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 4 4 5 3 3 3 6 6 20 3 3 7 4 4 7 5 5 6 3 3 10 5 5 13 2 2 8 6 6 15 7 7 16 9 9 10 17 17 17 18 18 19 11 11 16 12 12 15 1 1 2 14 14 14 31 31 32 14 14 14 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 28 28 5 8 8 6 20 21 20 21 21 7 9 9 7 11 11 6 12 12 10 22 22 13 23 23 8 13 13 15 24 24 16 25 25 10 26 26 18 19 27 19 27 27 16 29 29 15 30 30 2 14 14 31 32 33 32 33 33 34 35 36 35 36 36 128.2439 115.0054 116.7502 110.4884 128.0033 121.5083 101.7608 110.7515 110.7469 110.7423 110.7491 111.6861 108.6346 120.522 130.8434 110.4941 128.01 121.4959 108.6222 130.845 120.5328 117.9491 116.8888 125.1621 118.2662 121.6325 120.1012 119.6375 119.5513 120.8112 117.9535 121.3193 120.7271 118.2588 121.6417 120.0995 120.9433 118.7922 120.2645 111.1994 110.0788 108.7017 110.3752 107.6538 108.752 120.812 119.6956 119.4924 120.9469 119.6119 119.4412 126.3858 121.5655 112.0475 110.6758 110.8396 111.5333 108.0548 107.5655 108.0281 110.9731 110.8255 111.1951 108.0166 108.2888 107.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 28 28 10 10 28 28 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 20 20 21 21 3 3 9 9 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 22 22 5 5 23 23 2 2 8 8 6 6 24 24 7 7 25 25 18 18 19 19 27 27 17 17 17 19 19 19 27 27 27 17 17 17 18 18 18 27 27 27 11 11 29 29 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 10 10 10 10 17 17 17 17 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 8 13 8 13 1 14 1 14 6 20 21 6 20 21 7 9 7 9 10 22 10 22 7 11 7 11 7 11 6 12 6 12 13 23 13 23 5 12 5 12 15 24 15 24 16 25 16 25 2 13 2 13 10 26 10 26 9 26 9 26 16 29 16 29 15 30 15 30 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 30 12 30 -0.0323 -179.9985 179.687 -0.2792 0.4061 -179.9976 -179.309 0.2873 0.0038 -117.7544 117.7679 179.969 62.2108 -62.2669 -0.0097 179.9724 -179.9775 0.0045 -179.9589 0.0049 0.0029 179.9667 0.0036 -179.984 117.7684 -62.2191 -117.7589 62.2535 0.0118 179.969 -179.9677 -0.0106 -0.0079 -179.9959 179.9696 -0.0184 -0.0095 -179.9718 179.979 0.0167 179.9732 -0.0068 -0.0131 -179.9932 -179.9631 0.028 -0.0103 179.9808 -179.9723 -0.0066 0.0672 -179.9672 0.0042 179.9976 179.9924 -0.0142 179.9689 -0.0244 0.0032 -179.9901 0.0039 -179.9916 179.9841 -0.0114 0.0012 179.9978 -179.99 0.0066 -31.6012 148.7803 91.0402 -88.5784 -149.9413 30.4401 -56.1633 -176.0378 63.5516 -178.6335 61.4919 -58.9187 62.8066 -57.068 -177.4785 178.7286 58.7155 -60.6675 -58.1461 -178.1592 62.4578 59.7409 -60.2722 -179.6552 0.002 -179.9946 179.9975 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9398 LenP2D= 30399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00264 0.00362 0.00896 0.01377 0.01552 0.01611 0.01676 0.01717 0.01809 0.01885 0.01963 0.02013 0.02057 0.02060 0.02088 0.02096 0.02122 0.02205 0.02208 0.02218 0.02221 0.02228 0.02544 0.03871 0.04357 0.04668 0.04906 0.05464 0.05525 0.05536 0.05648 0.05731 0.06520 0.08506 0.09325 0.14428 0.15739 0.15810 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16019 0.16051 0.16131 0.16146 0.16319 0.17468 0.22006 0.22451 0.22608 0.23055 0.23471 0.24079 0.24299 0.24633 0.24856 0.25042 0.25124 0.29068 0.29117 0.29726 0.30146 0.30260 0.33997 0.34114 0.34172 0.34197 0.34211 0.34266 0.34294 0.34337 0.34374 0.35054 0.35172 0.35208 0.35316 0.35409 0.35438 0.35507 0.37293 0.37581 0.38042 0.40660 0.42760 0.43033 0.43626 0.44310 0.44724 0.44771 0.45796 0.46103 0.47221 0.47424 0.47940 0.49088 0.54020 0.85722 RFO step: Lambda=-5.35417165D-09. 1 2 0.00019739 0.00000002 0.00000005 0.00000005 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 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 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 2.39660 2.69457 2.63796 1.93275 2.88102 2.69850 2.65107 2.88181 2.09322 2.09323 2.78498 2.66955 2.70202 2.65581 2.67039 2.69035 2.06299 2.66175 2.07002 2.69285 2.68042 2.07169 2.67290 2.07130 2.07493 2.91212 2.92944 2.92944 2.09824 2.67867 2.07082 2.07103 2.08856 2.08828 2.08617 2.08821 2.08859 2.08607 2.25455 2.01032 2.01831 1.91666 2.24127 2.12526 1.79756 1.95054 1.95049 1.95512 1.95516 1.85752 1.89899 2.08969 2.29451 1.91881 2.26147 2.10291 1.89276 2.28795 2.10247 2.06319 2.13776 2.08223 2.07795 2.11390 2.09133 2.14254 2.04172 2.09892 2.07739 2.10894 2.09686 2.07406 2.11111 2.09801 2.11136 2.08743 2.08440 1.90642 1.90578 1.91754 1.93671 1.89885 1.89851 2.10348 2.09136 2.08835 2.10606 2.09054 2.08658 2.15893 2.12084 2.00342 1.95013 1.92560 1.91311 1.89066 1.88686 1.89626 1.92549 1.94982 1.91335 1.89073 1.89650 1.88674 -0.00578 3.13677 3.13537 -0.00526 -0.00218 3.13855 3.13986 -0.00260 -0.00015 -2.10193 2.10166 3.14127 1.03949 -1.04010 0.00012 -3.14134 -3.14132 0.00041 -3.14151 -0.00045 -0.00010 3.14095 0.00013 -3.14110 2.09876 -1.04246 -2.09848 1.04348 -0.00004 3.14095 3.14140 -0.00080 -0.00032 3.14121 3.14144 -0.00022 -0.00006 -3.14112 3.14120 0.00014 3.14100 -0.00034 -0.00019 -3.14153 -3.14089 0.00046 0.00003 3.14138 -3.14089 -0.00029 0.00122 -3.14136 -0.00007 3.14143 3.14159 -0.00010 3.14104 -0.00045 0.00038 -3.14111 0.00007 -3.14144 3.14141 -0.00010 -0.00015 3.14132 -3.14150 -0.00004 -1.06101 2.08143 1.05978 -2.08097 3.14057 -0.00017 -1.08288 3.09586 1.00837 3.09837 0.99392 -1.09357 1.01027 -1.09417 3.10152 -3.09613 1.08281 -1.00826 -0.99381 -3.09805 1.09406 1.09449 -1.00975 -3.10082 0.00010 -3.14137 -3.14158 0.00014 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00004 -0.00004 -0.00004 -0.00005 0.00003 -0.00030 -0.00029 -0.00028 -0.00027 0.00008 -0.00002 0.00005 -0.00004 -0.00010 -0.00006 -0.00001 -0.00002 0.00002 0.00008 0.00013 0.00003 0.00006 -0.00004 -0.00013 -0.00001 -0.00004 0.00009 0.00003 0.00003 -0.00004 -0.00003 -0.00007 -0.00006 -0.00011 -0.00006 0.00000 0.00006 0.00012 0.00006 -0.00001 -0.00006 0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00002 0.00000 0.00004 0.00006 0.00005 -0.00006 -0.00007 -0.00011 -0.00003 -0.00005 0.00002 0.00002 -0.00006 0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00007 0.00000 0.00009 0.00001 0.00011 0.00022 0.00020 0.00018 0.00022 0.00020 0.00018 0.00017 0.00015 0.00013 0.00020 0.00019 0.00015 0.00024 0.00023 0.00018 0.00024 0.00023 0.00019 -0.00001 -0.00003 0.00000 -0.00002 2.39659 2.69457 2.63794 1.93275 2.88101 2.69850 2.65107 2.88178 2.09322 2.09323 2.78497 2.66954 2.70203 2.65581 2.67038 2.69035 2.06299 2.66175 2.07002 2.69284 2.68041 2.07169 2.67290 2.07130 2.07493 2.91216 2.92939 2.92946 2.09822 2.67867 2.07082 2.07103 2.08857 2.08828 2.08616 2.08822 2.08858 2.08608 2.25456 2.01030 2.01832 1.91664 2.24130 2.12524 1.79758 1.95047 1.95054 1.95510 1.95521 1.85749 1.89900 2.08970 2.29449 1.91879 2.26151 2.10289 1.89276 2.28794 2.10248 2.06320 2.13775 2.08223 2.07795 2.11388 2.09136 2.14253 2.04173 2.09893 2.07740 2.10894 2.09685 2.07407 2.11110 2.09802 2.11135 2.08744 2.08439 1.90646 1.90575 1.91750 1.93672 1.89883 1.89856 2.10349 2.09136 2.08834 2.10605 2.09056 2.08657 2.15890 2.12084 2.00345 1.95012 1.92563 1.91310 1.89067 1.88683 1.89627 1.92554 1.94987 1.91332 1.89068 1.89645 1.88677 -0.00608 3.13648 3.13510 -0.00553 -0.00210 3.13853 3.13991 -0.00264 -0.00025 -2.10199 2.10166 3.14126 1.03952 -1.04002 0.00025 -3.14131 -3.14126 0.00036 3.14155 -0.00046 -0.00014 3.14104 0.00016 -3.14106 2.09872 -1.04249 -2.09855 1.04342 -0.00015 3.14089 3.14141 -0.00074 -0.00020 3.14127 3.14143 -0.00028 -0.00001 -3.14112 3.14124 0.00013 3.14100 -0.00034 -0.00019 -3.14152 -3.14095 0.00044 0.00003 3.14142 -3.14084 -0.00024 0.00116 -3.14144 -0.00018 3.14139 3.14153 -0.00008 3.14106 -0.00051 0.00041 -3.14116 0.00007 -3.14145 3.14141 -0.00011 -0.00014 3.14135 -3.14154 -0.00005 -1.06103 2.08150 1.05977 -2.08088 3.14058 -0.00007 -1.08265 3.09607 1.00856 3.09859 0.99413 -1.09339 1.01044 -1.09402 3.10165 -3.09593 1.08300 -1.00811 -0.99357 -3.09782 1.09425 1.09474 -1.00952 -3.10063 0.00009 -3.14140 -3.14157 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000900 0.000197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.107654e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 14 14 15 15 16 18 18 18 19 19 19 17 10 17 28 4 5 8 6 20 21 7 9 7 11 12 10 22 13 23 13 15 24 16 25 26 17 18 19 27 16 29 30 31 32 33 34 35 36 1.2682 1.4259 1.3959 1.0228 1.5246 1.428 1.4029 1.525 1.1077 1.1077 1.4737 1.4127 1.4298 1.4054 1.4131 1.4237 1.0917 1.4085 1.0954 1.425 1.4184 1.0963 1.4144 1.0961 1.098 1.541 1.5502 1.5502 1.1103 1.4175 1.0958 1.0959 1.1052 1.1051 1.104 1.105 1.1052 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 17 4 4 5 3 3 3 6 6 20 3 3 7 4 4 7 5 5 6 3 3 10 5 5 13 2 2 8 6 6 15 7 7 16 9 9 10 17 17 17 18 18 19 11 11 16 12 12 15 1 1 2 14 14 14 31 31 32 14 14 14 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 28 28 5 8 8 6 20 21 20 21 21 7 9 9 7 11 11 6 12 12 10 22 22 13 23 23 8 13 13 15 24 24 16 25 25 10 26 26 18 19 27 19 27 27 16 29 29 15 30 30 2 14 14 31 32 33 32 33 33 34 35 36 35 36 36 129.176 115.1831 115.6409 109.8165 128.4152 121.7683 102.9926 111.7575 111.7551 112.0201 112.0225 106.4282 108.804 119.7303 131.4657 109.9395 129.5728 120.4877 108.4474 131.0899 120.4627 118.2122 122.4848 119.303 119.0578 121.1177 119.8245 122.7585 116.9819 120.2595 119.0254 120.8334 120.1412 118.8352 120.9577 120.2072 120.9718 119.6009 119.4272 109.2301 109.1929 109.8669 110.9653 108.7963 108.7768 120.5205 119.826 119.6535 120.6686 119.7792 119.5522 123.6973 121.5149 114.7877 111.7343 110.3289 109.6132 108.3269 108.1089 108.6477 110.3223 111.7167 109.627 108.3307 108.6615 108.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 28 28 10 10 28 28 5 5 5 8 8 8 4 4 8 8 4 4 5 5 3 3 20 20 21 21 3 3 9 9 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 3 3 22 22 5 5 23 23 2 2 8 8 6 6 24 24 7 7 25 25 18 18 19 19 27 27 17 17 17 19 19 19 27 27 27 17 17 17 18 18 18 27 27 27 11 11 29 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 10 10 10 10 17 17 17 17 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 8 13 8 13 1 14 1 14 6 20 21 6 20 21 7 9 7 9 10 22 10 22 7 11 7 11 7 11 6 12 6 12 13 23 13 23 5 12 5 12 15 24 15 24 16 25 16 25 2 13 2 13 10 26 10 26 9 26 9 26 16 29 16 29 15 30 15 30 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 12 30 12 -0.3313 179.7236 179.6436 -0.3015 -0.1247 179.8256 179.9006 -0.1491 -0.0085 -120.4318 120.4163 179.9817 59.5585 -59.5934 0.0069 -179.9855 -179.9841 0.0235 180.005 -0.0258 -0.0058 179.9635 0.0072 -179.9715 120.2502 -59.7286 -120.234 59.7872 -0.0021 179.9631 179.9891 -0.0457 -0.0181 179.978 179.9915 -0.0124 -0.0035 -179.9731 179.9775 0.0079 179.9661 -0.0195 -0.0107 -179.9963 -179.9599 0.0263 0.0019 179.9881 -179.96 -0.0166 0.0698 -179.9869 -0.004 179.9904 179.9998 -0.0058 179.9684 -0.0261 0.0218 -179.9726 0.004 -179.9912 179.9897 -0.0055 -0.0086 179.9841 -179.9949 -0.0022 -60.7912 119.2573 60.7206 -119.2309 179.9415 -0.01 -62.0443 177.38 57.7755 177.5234 56.9477 -62.6568 57.8842 -62.6915 177.7041 -177.3953 62.0403 -57.7691 -56.9409 -177.5053 62.6852 62.7099 -57.8545 -177.664 0.0057 -179.987 -179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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0.12332 0.51051 0.23799 0.51051 0.23805 0.51118 0.16546 0.52099 0.23347 0.52175 0.22856 0.52174 0.23593 0.52001 0.25473 0.52221 0.26901 0.50040 0.19498 0.52058 0.25038 0.52059 0.25138 0.51420 0.26150 0.51500 0.27238 0.51067 0.25043 0.51420 0.26088 0.51605 0.27211 0.51195 0.24943 1.2842 2.7377 0.0815 3.0250 -95.8638 -102.9533 -116.3156 12.3862 0.4732 1.1739 9.1804 2.0909 -11.2713 12.3862 0.4732 1.1739 -16.2557 19.1225 2.1456 -41.4032 38.8025 -0.0592 1.0068 -5.8681 1.8959 -0.1081 -8300.5701 -945.7736 -266.0283 133.3037 11.6115 50.6886 13.6590 10.7569 2.3053 -1619.1274 -1646.1125 -223.0228 21.3384 4.1044 -5.8550 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,15,16,11,12,13,9,4,8,14,6,3,10,7,5,17,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s11;s12s15;s1s2s14;s14;s14;s4;s4;s8;s9;s11;s12;s13;s14;s2;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349787 0.000000 4.277256 3.755208 0.000000 5.142946 5.130226 1.524572 0.000000 5.363064 4.251918 1.427984 2.416516 0.000000 6.519398 6.126460 2.386489 1.524990 2.355842 0.000000 6.613121 5.705906 2.359611 2.420182 1.473749 1.429846 0.000000 2.918598 2.501390 1.402887 2.636348 2.473186 3.766402 3.697956 0.000000 5.412758 3.736923 2.456738 3.752209 1.412666 3.744453 2.631488 2.867352 0.000000 3.000741 1.425907 2.425551 3.890742 2.828015 4.752331 4.280029 1.423673 2.465853 0.000000 7.788411 7.523653 3.772729 2.651682 3.689908 1.405392 2.461428 5.128115 5.027770 6.156409 0.000000 7.952231 6.838074 3.746532 3.760368 2.627990 2.467807 1.413112 5.035223 3.337939 5.427319 2.859299 0.000000 4.400304 2.430560 2.804959 4.314219 2.431555 4.734581 3.859566 2.470239 1.408538 1.424996 6.105564 4.723696 0.000000 2.454863 2.475329 5.981765 7.167506 6.681069 8.362217 8.107836 4.597823 6.206438 3.864214 9.724446 9.291165 4.863421 0.000000 8.950890 8.410715 4.755772 3.902664 4.272037 2.433403 2.819052 6.156490 5.421479 6.997214 1.418417 2.460741 6.678534 10.728897 0.000000 9.019681 8.113046 4.743404 4.328922 3.861214 2.820189 2.434231 6.116141 4.729272 6.689100 2.462385 1.414436 6.095784 10.534438 1.417492 0.000000 1.268226 1.395948 4.476564 5.628057 5.283667 6.846019 6.670827 3.080241 5.000699 2.548860 8.197498 7.910947 3.776207 1.541030 9.232003 9.104867 0.000000 3.022502 3.537628 6.768931 7.846815 7.547869 9.097223 8.933130 5.400195 7.150606 4.821371 10.422532 10.142089 5.852805 1.550193 11.474104 11.346431 2.520217 0.000000 3.021187 3.536901 6.761346 7.836535 7.543489 9.088784 8.927686 5.392522 7.149839 4.818752 10.413405 10.138295 5.853568 1.550191 11.466718 11.341452 2.519634 2.554575 0.000000 5.146526 5.430750 2.191630 1.107682 3.180579 2.195273 3.185375 2.999865 4.444364 4.312777 3.024429 4.455302 4.885882 7.290458 4.332700 4.905238 5.765519 7.759743 8.035020 0.000000 5.151538 5.430666 2.191606 1.107690 3.180461 2.195310 3.185300 3.000029 4.444131 4.312893 3.024797 4.455475 4.885744 7.290083 4.333218 4.905682 5.767180 8.046601 7.747976 1.774244 0.000000 2.197170 2.740698 2.192020 2.949233 3.474347 4.330619 4.550221 1.091687 3.958804 2.177147 5.591557 5.937372 3.453415 4.314702 6.763938 6.906278 2.784411 4.987196 4.976427 3.062246 3.062829 0.000000 6.443925 4.602374 3.458678 4.605869 2.189745 4.288649 2.959337 3.962701 1.095409 3.454904 5.418632 3.184248 2.172241 7.027295 5.534348 4.591821 5.932954 7.983610 7.984613 5.317673 5.317309 5.054057 0.000000 8.009404 8.052550 4.325498 2.948107 4.535704 2.180904 3.460468 5.575518 5.923992 6.751040 1.096290 3.955560 6.887422 10.111015 2.185267 3.454666 8.570386 10.740718 10.729866 3.071325 3.071803 5.846046 6.412072 0.000000 8.286548 6.885724 4.282948 4.608341 2.950501 3.466891 2.189018 5.421551 3.178254 5.534211 3.955368 1.096084 4.579784 9.361044 3.453110 2.182217 8.078136 10.252947 10.251343 5.322249 5.322415 6.418056 2.672219 5.051613 0.000000 4.894110 2.630266 3.902902 5.411158 3.427544 5.770265 4.785162 3.459951 2.171978 2.184883 7.117303 5.471923 1.098006 4.801844 7.589817 6.878118 4.022261 5.818785 5.823159 5.967969 5.967724 4.351792 2.495705 7.938967 5.138591 0.000000 3.343725 2.513545 6.255794 7.577142 6.732140 8.634976 8.198049 4.943960 6.035239 3.927481 10.028259 9.273418 4.634204 1.110340 10.922547 10.584388 2.184169 2.178333 2.178077 7.786762 7.784424 4.893147 6.723759 10.519472 9.212589 4.327827 0.000000 3.220525 1.022767 4.504092 5.956011 4.741527 6.813818 6.215217 3.380950 3.937693 2.078551 8.219206 7.215793 2.531177 2.529993 8.995716 8.556056 2.056784 3.639357 3.640412 6.307385 6.305710 3.745049 4.616613 8.829583 7.110743 2.279407 2.110280 0.000000 9.932529 9.482562 5.794501 4.818988 5.366301 3.427580 3.914835 7.187880 6.511709 8.074459 2.181494 3.448566 7.774353 11.775967 1.095831 2.178798 10.267957 12.498089 12.490213 5.146763 5.147406 7.736840 6.586396 2.513934 4.351206 8.681660 11.995827 10.083768 0.000000 10.042528 9.014342 5.777269 5.423795 4.786409 3.916052 3.429768 7.127618 5.478705 7.600718 3.450420 2.177499 6.878984 11.463000 2.177793 1.095942 10.066583 12.291647 12.287719 5.985347 5.985923 7.956314 5.152886 4.352940 2.510220 7.564427 11.449539 9.385456 2.500194 0.000000 3.369504 3.509368 6.589385 7.696577 7.272818 8.865903 8.639249 5.299407 6.833553 4.668810 10.185717 9.795744 5.579979 2.212124 11.181540 11.005087 2.802992 1.105221 3.527006 7.544018 8.043567 5.008049 7.617626 10.547485 9.870875 5.520351 2.526056 3.553917 12.206196 11.920824 0.000000 4.037386 4.444310 7.830819 8.934443 8.562616 10.174921 9.969987 6.456678 8.079696 5.793845 11.509496 11.152420 6.738592 2.194208 12.546521 12.383204 3.487845 1.105071 2.779739 8.863152 9.113602 6.060023 8.858877 11.836923 11.214287 6.579290 2.536110 4.373259 13.577956 13.311765 1.791862 0.000000 2.740608 3.972394 6.763555 7.666751 7.713896 9.015639 9.026246 5.405464 7.514246 5.111765 10.282228 10.308101 6.304634 2.184192 11.422800 11.431959 2.735245 1.103952 2.814548 7.478976 7.786042 4.790963 8.432237 10.490173 10.532504 6.443338 3.092289 4.318982 12.407447 12.423179 1.788492 1.794448 0.000000 4.036309 4.443673 7.824230 8.925386 8.558723 10.167350 9.965081 6.450220 8.078983 5.791618 11.501208 11.148944 6.739213 2.194095 12.539745 12.378618 3.487336 2.779568 1.105033 9.104318 8.851825 6.051119 8.859749 11.827054 11.212794 6.583117 2.535819 4.374087 13.570685 13.308115 3.793845 2.546543 3.146632 0.000000 3.367542 3.507891 6.575940 7.678575 7.264886 8.850997 8.629482 5.285911 6.831977 4.663995 10.169665 9.788875 5.581120 2.211912 11.168481 10.996177 2.801984 3.526876 1.105234 8.024159 7.522770 4.989635 7.619200 10.528532 9.867847 5.527965 2.525304 3.555448 12.192316 11.913759 4.391253 3.793862 3.836853 1.791886 0.000000 2.739084 3.971608 6.755541 7.655725 7.709261 9.006655 9.020466 5.397398 7.513274 5.109047 10.272483 10.304012 6.305165 2.184330 11.414925 11.426622 2.734654 2.814970 1.103901 7.771661 7.468184 4.779285 8.432984 10.478526 10.530644 6.447217 3.092175 4.319792 12.399041 12.418921 3.837231 3.147277 2.624394 1.794531 1.788386 0.000000 1.3413757 0.1438518 0.1338554 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= 214 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9326 LenP2D= 30056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.578436871898 -786.590836526015 -0.012399654117 -786.816935133724 -0.226098607709 -786.255962773855 0.560972359869 -786.915409828009 -0.659447054154 -786.960254781886 -0.044844953877 -786.962482976455 -0.002228194568 -786.962537273435 -0.000054296980 -786.962565589636 -0.000028316202 -786.962550074817 0.000015514819 -786.962549997142 0.000000077675 -786.962550446306 -0.000000449164 -786.962550541454 -0.000000095149 -786.962550578811 -0.000000037357 -786.962550579606 -0.000000000795 -786.962550579752 -0.000000000145 -786.962550579798 -0.000000000047 -786.962550580 17 7.840596285954e+02 -4.422530937667e+03 1.555622930957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400086. IVT= 172286 IEndB= 172286 NGot= 2818572288 MDV= 2500867403 LenX= 2500867403 LenY= 2500816786 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05239279e-01 1.07707836e+00 3.20607582e-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 8 7 6 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 -0.017909887 -0.047629605 -0.004189679 0.012690748 0.000043150 0.000167435 -0.002941508 -0.002154521 0.000019103 -0.002061654 0.013598843 0.000711234 -0.005823710 -0.006603132 -0.000487967 0.009296434 -0.008967587 -0.000388646 0.004154121 -0.004298221 -0.000151636 -0.016851793 -0.017495992 -0.001151263 0.006433835 0.011163950 0.000782920 0.005748267 -0.003832383 -0.001301112 -0.001235780 -0.006472684 -0.000389234 -0.008761285 0.011111672 0.000506142 0.000553257 0.010604050 0.000590396 0.004480067 -0.001807167 0.003584949 -0.014752730 0.001799088 -0.000146545 -0.009677388 0.002711239 0.000022333 0.019107647 0.048205478 0.005459484 -0.000597637 -0.003976953 0.004633919 -0.001714405 0.004461013 -0.007762372 0.002346889 -0.009556981 0.002050280 0.002419013 -0.009320730 -0.003032377 0.012591197 -0.001834125 -0.000030183 -0.003350829 0.006106321 0.000305473 -0.000773518 -0.007835250 -0.000448304 0.001051395 0.007443620 0.000405163 0.005165422 0.004906712 0.000356337 0.000122269 0.008054526 0.003356277 0.005096903 0.001982562 0.000880453 -0.006210680 -0.001909512 -0.000198464 -0.005402546 0.003209316 0.000100966 -0.001125144 -0.002403733 0.005941462 0.006036662 0.003205664 -0.000094663 -0.001684358 -0.003991379 -0.003028086 0.006148652 0.001615028 0.000325053 -0.002580534 0.005502147 -0.005194556 0.000012610 -0.005634424 -0.002204294 0.048205478 0.008946081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.976639991633 -786.976648817150 -0.000008825516 -786.976648817916 -0.000000000766 -786.976648832928 -0.000000015012 -786.976648838261 -0.000000005333 -786.976648839199 -0.000000000938 -786.976648839286 -0.000000000087 -786.976648839267 0.000000000019 -786.976648839 8 7.829133634423e+02 -4.382154896403e+03 1.536114252874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400086. IVT= 172286 IEndB= 172286 NGot= 2818572288 MDV= 2500867403 LenX= 2500867403 LenY= 2500816786 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.737204 -14.046634 -10.003601 -9.955829 -9.922525 -9.912230 -9.912148 -9.910008 -9.909459 -9.908818 -9.908085 -9.906292 -9.903464 -9.903160 -9.902985 -9.902713 -9.898876 -9.888987 -9.888974 -0.950636 -0.864960 -0.805224 -0.765210 -0.733184 -0.720138 -0.692213 -0.673108 -0.652487 -0.624413 -0.619320 -0.596767 -0.561269 -0.544383 -0.525558 -0.520228 -0.508112 -0.471164 -0.460922 -0.448263 -0.426924 -0.410777 -0.399330 -0.396454 -0.393030 -0.391645 -0.385293 -0.380119 -0.365315 -0.360129 -0.355639 -0.351445 -0.340349 -0.329560 -0.322404 -0.317527 -0.315111 -0.311153 -0.299809 -0.299667 -0.293263 -0.290424 -0.272074 -0.230716 -0.226086 -0.216997 -0.203650 -0.181969 -0.063951 -0.044234 -0.028008 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0.27433 0.50707 0.24675 0.51063 0.27434 0.51107 0.27195 0.50708 0.24670 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 O N C 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 -0.260456 -0.468128 0.319081 -0.697539 0.185360 0.274246 0.185608 -0.567507 -0.386163 0.515088 -0.422470 -0.397416 -0.493558 -0.220370 -0.238610 -0.234802 0.211871 -0.680364 -0.680327 0.248130 0.248060 0.319709 0.239242 0.241070 0.235829 0.219233 0.197963 0.302024 0.224559 0.224190 0.216995 0.215051 0.246183 0.215029 0.216975 0.246215 0.00000 4.03369922e-01 1.09959686e+00 2.02498347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0253 2.7949 0.5147 3.0212 -95.0061 -102.9366 -116.8786 12.8266 2.0746 2.6535 9.9344 2.0038 -11.9382 12.8266 2.0746 2.6535 -18.5541 14.7663 4.6097 -39.2690 38.9377 9.9485 1.0540 -3.7424 7.7141 -9.3734 -8580.3482 -890.4136 -335.7334 110.7481 75.0601 23.4735 -44.6038 73.1694 -71.9205 -1674.4793 -1732.4369 -223.8515 9.1909 32.2770 -8.1800 0 -786.9766488 6.244E-9 6.817E-6 7.3859734,1.4897756,-8.875749,9.5362275,1.542443,1.9728305 C01 [X(C17H17N1O1)] 0.4033699 1.0995969 0.2024983 @ 0.000002887 0.000013174 -0.000003915 0.000001807 -0.000011394 -0.000007260 0.000005539 -0.000019229 0.000010498 -0.000010512 0.000018874 -0.000015969 -0.000002105 0.000006143 -0.000014580 0.000009003 -0.000018375 -0.000002000 -0.000002015 0.000005482 0.000009663 0.000007959 0.000006556 0.000007268 -0.000002722 -0.000002069 0.000011096 -0.000004533 0.000009355 0.000003202 -0.000003538 0.000004758 -0.000000726 0.000004907 -0.000005463 0.000002934 0.000000563 -0.000003705 -0.000003884 0.000017216 -0.000005143 0.000015293 0.000004790 -0.000004550 0.000000029 -0.000003572 0.000000540 0.000003221 -0.000016497 -0.000000763 0.000012519 -0.000000315 0.000012649 -0.000015343 -0.000010324 0.000005403 -0.000007313 0.000003829 -0.000000069 0.000001536 0.000000633 -0.000004584 0.000000367 -0.000003381 0.000000534 -0.000006444 -0.000003567 -0.000004160 0.000002526 0.000000137 -0.000001350 -0.000001108 -0.000000371 -0.000002830 0.000001776 -0.000000008 -0.000001389 0.000002933 -0.000003327 -0.000003723 0.000003602 -0.000002345 0.000001886 -0.000003369 0.000000114 -0.000002368 0.000000254 -0.000000745 -0.000005201 0.000000747 -0.000000926 -0.000000825 0.000000673 -0.000001409 0.000001161 0.000000882 0.000000416 0.000002892 -0.000002644 0.000003632 0.000001611 -0.000008055 0.000005867 0.000005285 0.000000266 0.000002912 0.000000886 0.000001328 234.18799999999987 AuxInfo=1/0/N:18,19,15,16,11,12,13,9,4,8,14,6,3,10,7,5,17,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s11;s12s15;s1s2s14;s14;s14;s4;s4;s8;s9;s11;s12;s13;s14;s2;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000148890 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,15,16,11,12,13,9,4,8,14,6,3,10,7,5,17,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s11;s12s15;s1s2s14;s14;s14;s4;s4;s8;s9;s11;s12;s13;s14;s2;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21738.inp" -scrdir="/scratch/" chk=000148890-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 000148890 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 16 14 12 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 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000033 0.024418 0.006708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.1506127494 224 524 224 67 67 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 36 36 36 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,15,16,11,12,13,9,4,8,14,6,3,10,7,5,17,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s11;s12s15;s1s2s14;s14;s14;s4;s4;s8;s9;s11;s12;s13;s14;s2;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349787 0.000000 4.277257 3.755209 0.000000 5.142947 5.130227 1.524572 0.000000 5.363064 4.251918 1.427984 2.416517 0.000000 6.519399 6.126460 2.386489 1.524990 2.355843 0.000000 6.613122 5.705907 2.359610 2.420182 1.473749 1.429846 0.000000 2.918599 2.501390 1.402887 2.636348 2.473185 3.766402 3.697956 0.000000 5.412758 3.736923 2.456738 3.752210 1.412666 3.744453 2.631488 2.867352 0.000000 3.000741 1.425908 2.425551 3.890742 2.828015 4.752331 4.280029 1.423673 2.465853 0.000000 7.788411 7.523653 3.772728 2.651682 3.689909 1.405391 2.461428 5.128115 5.027770 6.156409 0.000000 7.952231 6.838074 3.746531 3.760368 2.627990 2.467807 1.413112 5.035222 3.337939 5.427318 2.859299 0.000000 4.400304 2.430560 2.804959 4.314219 2.431554 4.734581 3.859567 2.470240 1.408538 1.424996 6.105564 4.723696 0.000000 2.454863 2.475329 5.981765 7.167506 6.681069 8.362217 8.107836 4.597823 6.206437 3.864213 9.724446 9.291164 4.863420 0.000000 8.950890 8.410716 4.755772 3.902665 4.272038 2.433403 2.819052 6.156490 5.421480 6.997214 1.418418 2.460742 6.678535 10.728897 0.000000 9.019682 8.113047 4.743404 4.328922 3.861215 2.820189 2.434231 6.116140 4.729273 6.689101 2.462385 1.414437 6.095785 10.534438 1.417492 0.000000 1.268226 1.395948 4.476564 5.628057 5.283666 6.846019 6.670827 3.080242 5.000699 2.548860 8.197498 7.910947 3.776207 1.541030 9.232003 9.104867 0.000000 3.022501 3.537627 6.768931 7.846815 7.547868 9.097222 8.933130 5.400195 7.150605 4.821371 10.422531 10.142088 5.852804 1.550192 11.474103 11.346431 2.520216 0.000000 3.021187 3.536901 6.761347 7.836535 7.543488 9.088784 8.927686 5.392522 7.149839 4.818752 10.413405 10.138295 5.853568 1.550191 11.466719 11.341453 2.519634 2.554575 0.000000 5.146526 5.430751 2.191630 1.107682 3.180579 2.195274 3.185375 2.999864 4.444364 4.312777 3.024429 4.455302 4.885882 7.290458 4.332701 4.905238 5.765519 7.759743 8.035020 0.000000 5.151538 5.430666 2.191606 1.107690 3.180461 2.195310 3.185299 3.000028 4.444131 4.312892 3.024796 4.455474 4.885744 7.290082 4.333217 4.905681 5.767180 8.046601 7.747976 1.774243 0.000000 2.197170 2.740698 2.192021 2.949234 3.474347 4.330619 4.550221 1.091688 3.958804 2.177147 5.591557 5.937372 3.453415 4.314702 6.763939 6.906278 2.784410 4.987195 4.976427 3.062246 3.062830 0.000000 6.443926 4.602374 3.458678 4.605870 2.189745 4.288649 2.959337 3.962701 1.095410 3.454905 5.418632 3.184248 2.172242 7.027295 5.534349 4.591822 5.932955 7.983610 7.984614 5.317673 5.317309 5.054058 0.000000 8.009404 8.052551 4.325498 2.948107 4.535704 2.180905 3.460468 5.575518 5.923993 6.751040 1.096290 3.955561 6.887422 10.111014 2.185267 3.454666 8.570386 10.740717 10.729866 3.071325 3.071803 5.846046 6.412073 0.000000 8.286548 6.885724 4.282947 4.608341 2.950501 3.466890 2.189018 5.421550 3.178254 5.534211 3.955368 1.096084 4.579784 9.361043 3.453111 2.182217 8.078136 10.252947 10.251343 5.322249 5.322415 6.418056 2.672219 5.051613 0.000000 4.894110 2.630267 3.902902 5.411159 3.427543 5.770265 4.785162 3.459951 2.171977 2.184884 7.117303 5.471923 1.098006 4.801844 7.589818 6.878118 4.022262 5.818785 5.823159 5.967970 5.967724 4.351792 2.495704 7.938967 5.138590 0.000000 3.343725 2.513544 6.255794 7.577142 6.732140 8.634976 8.198049 4.943960 6.035239 3.927482 10.028259 9.273418 4.634204 1.110340 10.922548 10.584389 2.184169 2.178333 2.178077 7.786762 7.784424 4.893146 6.723759 10.519472 9.212589 4.327828 0.000000 3.220526 1.022767 4.504092 5.956011 4.741527 6.813819 6.215217 3.380950 3.937693 2.078551 8.219206 7.215793 2.531177 2.529993 8.995717 8.556057 2.056785 3.639356 3.640412 6.307385 6.305710 3.745049 4.616614 8.829584 7.110743 2.279408 2.110279 0.000000 9.932529 9.482563 5.794501 4.818988 5.366302 3.427580 3.914835 7.187879 6.511710 8.074459 2.181495 3.448567 7.774353 11.775967 1.095831 2.178798 10.267957 12.498088 12.490213 5.146763 5.147406 7.736841 6.586396 2.513933 4.351207 8.681660 11.995827 10.083769 0.000000 10.042528 9.014342 5.777269 5.423795 4.786409 3.916052 3.429768 7.127618 5.478706 7.600718 3.450420 2.177499 6.878984 11.463000 2.177793 1.095942 10.066583 12.291646 12.287719 5.985348 5.985922 7.956314 5.152886 4.352940 2.510220 7.564427 11.449539 9.385456 2.500194 0.000000 3.369504 3.509368 6.589386 7.696577 7.272818 8.865903 8.639249 5.299408 6.833553 4.668811 10.185717 9.795744 5.579979 2.212124 11.181541 11.005088 2.802992 1.105221 3.527006 7.544018 8.043568 5.008049 7.617626 10.547485 9.870875 5.520351 2.526056 3.553918 12.206196 11.920824 0.000000 4.037385 4.444310 7.830820 8.934443 8.562616 10.174921 9.969988 6.456679 8.079695 5.793845 11.509496 11.152420 6.738592 2.194208 12.546522 12.383205 3.487845 1.105071 2.779739 8.863152 9.113603 6.060023 8.858877 11.836924 11.214287 6.579291 2.536110 4.373259 13.577956 13.311765 1.791862 0.000000 2.740607 3.972394 6.763556 7.666751 7.713895 9.015639 9.026245 5.405464 7.514246 5.111764 10.282228 10.308100 6.304634 2.184192 11.422800 11.431959 2.735245 1.103952 2.814547 7.478975 7.786042 4.790963 8.432237 10.490173 10.532503 6.443338 3.092289 4.318982 12.407447 12.423179 1.788492 1.794447 0.000000 4.036309 4.443673 7.824230 8.925386 8.558723 10.167350 9.965082 6.450221 8.078983 5.791618 11.501208 11.148944 6.739214 2.194095 12.539745 12.378619 3.487337 2.779569 1.105033 9.104318 8.851826 6.051119 8.859750 11.827054 11.212794 6.583118 2.535819 4.374087 13.570686 13.308115 3.793845 2.546543 3.146632 0.000000 3.367542 3.507891 6.575940 7.678575 7.264886 8.850997 8.629482 5.285912 6.831976 4.663995 10.169665 9.788874 5.581119 2.211913 11.168481 10.996177 2.801985 3.526877 1.105235 8.024159 7.522770 4.989634 7.619200 10.528532 9.867847 5.527965 2.525304 3.555448 12.192316 11.913759 4.391254 3.793863 3.836854 1.791887 0.000000 2.739084 3.971607 6.755542 7.655726 7.709261 9.006655 9.020466 5.397399 7.513274 5.109047 10.272483 10.304012 6.305165 2.184329 11.414925 11.426622 2.734654 2.814969 1.103900 7.771661 7.468184 4.779285 8.432984 10.478526 10.530644 6.447217 3.092175 4.319791 12.399041 12.418921 3.837231 3.147277 2.624394 1.794531 1.788386 0.000000 C17H17NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,15,16,11,12,13,9,4,8,14,6,3,10,7,5,17,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:36O1NC3CC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s5;s2s8;s6;s7;s9s10;;s11;s12s15;s1s2s14;s14;s14;s4;s4;s8;s9;s11;s12;s13;s14;s2;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3413756 0.1438518 0.1338554 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= 11026 NPrTT= 56395 LenC2= 9326 LenP2D= 30056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.09D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 214 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.613637647384 -786.565637830077 0.047999817307 -786.826795383333 -0.261157553256 -786.840092623726 -0.013297240393 -786.968537542010 -0.128444918284 -786.975508602307 -0.006971060297 -786.976440434995 -0.000931832688 -786.976611195377 -0.000170760382 -786.976622748385 -0.000011553007 -786.976611936485 0.000010811900 -786.976611435698 0.000000500787 -786.976612451509 -0.000001015811 -786.976612504327 -0.000000052818 -786.976612542644 -0.000000038317 -786.976612544442 -0.000000001798 -786.976612544671 -0.000000000230 -786.976612544704 -0.000000000033 -786.976612544692 0.000000000012 -786.976612545 18 7.829135834743e+02 -4.382155389784e+03 1.536114581015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238502. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 8.23D+02 2.39D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.34D+02 2.96D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 6.36D-01 8.37D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.18D-04 1.50D-03. 75 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.56D-08 2.01D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.94D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.66D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.570 -2.864 188.532 -0.015 0.059 98.742 579.852 1.732 427.450 0.001 0.397 150.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2439.100S 2017-07-22T16:46:39.000+02:00 -18.73718 -14.04665 -10.00359 -9.95583 -9.92252 -9.91223 -9.91214 -9.91000 -9.90946 -9.90882 -9.90808 -9.90629 -9.90346 -9.90316 -9.90298 -9.90271 -9.89887 -9.88898 -9.88897 -0.95063 -0.86496 -0.80522 -0.76521 -0.73318 -0.72013 -0.69221 -0.67311 -0.65249 -0.62441 -0.61932 -0.59677 -0.56127 -0.54438 -0.52556 -0.52023 -0.50811 -0.47116 -0.46092 -0.44826 -0.42692 -0.41078 -0.39933 -0.39645 -0.39303 -0.39164 -0.38529 -0.38012 -0.36531 -0.36013 -0.35564 -0.35144 -0.34035 -0.32956 -0.32240 -0.31752 -0.31510 -0.31115 -0.29980 -0.29966 -0.29326 -0.29042 -0.27207 -0.23072 -0.22608 -0.21700 -0.20364 -0.18197 -0.06395 -0.04423 -0.02801 -0.02473 0.01543 0.04232 0.08194 0.08516 0.09450 0.09692 0.11012 0.11292 0.11730 0.12414 0.12832 0.13047 0.13575 0.13889 0.14087 0.15173 0.15771 0.16492 0.17125 0.18122 0.18482 0.18607 0.18800 0.19892 0.20695 0.21575 0.21699 0.22306 0.22616 0.22901 0.24278 0.25302 0.25803 0.25978 0.27272 0.28277 0.28359 0.28661 0.28752 0.29795 0.29937 0.30429 0.31311 0.32588 0.32717 0.33313 0.33654 0.34431 0.34578 0.34721 0.35759 0.36260 0.37210 0.37256 0.37892 0.37996 0.38629 0.39647 0.40210 0.40909 0.41413 0.41852 0.42055 0.42925 0.43669 0.44021 0.44325 0.44902 0.45900 0.46574 0.47997 0.48710 0.51278 0.51907 0.52676 0.53700 0.54004 0.54267 0.54693 0.57497 0.59264 0.59893 0.61383 0.63386 0.63851 0.64650 0.66253 0.67407 0.70383 0.72906 0.73185 0.75075 0.78003 0.78049 0.80141 0.82809 0.84001 0.85809 0.89331 0.92505 0.92704 0.93203 0.94642 0.95178 0.95958 0.97216 0.97572 1.00078 1.00744 1.01849 1.04961 1.05772 1.09046 1.09968 1.10401 1.13506 1.13781 1.14312 1.14970 1.15955 1.17500 1.20176 1.20859 1.22794 1.23114 1.24253 1.29040 1.33730 1.41001 1.41648 1.45656 1.46452 1.48912 1.75556 22.28033 22.42891 22.45484 22.53531 22.57966 22.58156 22.59702 22.61701 22.62300 22.65016 22.65569 22.67502 22.71097 22.73581 22.75335 22.79589 22.82329 31.49739 41.57589 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 O N C 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 -0.260609 -0.468315 0.319101 -0.697576 0.185529 0.274205 0.185562 -0.567758 -0.386111 0.515166 -0.422609 -0.397390 -0.493413 -0.220313 -0.238539 -0.234848 0.212212 -0.680329 -0.680348 0.248135 0.248074 0.319678 0.239217 0.241095 0.235827 0.219235 0.197929 0.302059 0.224532 0.224210 0.216975 0.215027 0.246172 0.215021 0.216978 0.246217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.260609 -0.166255 0.319101 -0.201368 0.185529 0.274205 0.185562 -0.248080 -0.146894 0.515166 -0.181514 -0.161563 -0.274178 -0.022384 -0.014007 -0.010638 0.212212 -0.002155 -0.002132 0.00000 -4.03882253e-01 1.11770809e+00 1.11196544e-02 3.53569970e+02 -2.86405188e+00 1.88532458e+02 -1.51996233e-02 5.91333554e-02 9.87417392e+01 -6.5000 -5.5536 -0.0003 0.0006 0.0007 3.9895 19.9130 38.6894 49.7007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9029 38.6512 49.6882 79.6211 104.7332 140.3588 180.2898 197.3116 203.9307 209.1492 239.6185 247.8731 270.0344 294.4765 343.7167 360.3909 374.1626 423.0514 436.5179 452.7739 499.7122 510.1113 546.1389 596.0241 601.1878 635.6975 655.9730 659.3149 707.6352 720.2183 724.9825 742.4368 757.7331 777.4440 821.2870 825.4326 858.8325 869.0997 910.0356 920.0773 923.4155 942.9716 943.8094 945.3927 962.6362 976.0411 984.6545 994.5499 1025.0016 1092.1686 1096.9290 1106.9607 1122.1351 1131.2546 1135.8100 1167.5234 1171.0266 1185.4346 1190.8421 1201.8474 1226.6743 1274.6665 1286.1397 1292.3335 1310.1898 1339.7647 1373.8219 1374.0940 1387.2365 1393.4335 1425.5184 1442.1416 1451.7979 1459.3426 1461.6173 1472.7644 1476.1373 1489.1527 1492.4682 1508.0093 1590.2430 1593.8660 1619.3660 1621.3627 1628.4058 2964.3787 2983.1654 2983.6991 2985.6053 3027.8483 3078.1022 3082.4219 3091.6924 3097.4825 3110.0417 3120.0843 3127.0753 3140.6692 3143.9700 3160.1920 3180.9234 3526.1385 3.1128 3.7489 5.9538 4.4692 4.8072 3.8247 4.4031 1.7796 2.7159 1.5170 2.1316 1.3524 4.2345 2.8993 7.0009 4.2912 3.1843 2.6993 2.9129 4.1847 3.9682 3.2524 6.0249 2.8839 5.9031 5.5834 1.1702 3.2605 3.0254 6.0228 5.1616 1.6198 5.3422 2.1908 4.6742 1.5859 3.7319 1.3656 1.6030 1.1507 3.4723 1.3883 2.8916 1.4026 1.4710 1.7747 1.3566 6.7916 2.1245 1.5196 2.0789 2.5013 2.0200 1.1527 1.7086 1.2267 1.5899 1.7919 1.9650 1.9173 1.7334 1.8333 1.3765 1.6101 2.3389 1.7194 1.1923 3.9888 4.5631 1.2411 1.1724 3.1570 3.2734 2.6841 1.0440 1.0499 1.0570 2.8443 1.1394 2.2797 6.8359 6.5131 4.8017 7.0726 6.7748 1.0827 1.0346 1.0610 1.0365 1.0992 1.1009 1.1000 1.1007 1.0999 1.0882 1.0852 1.0895 1.0947 1.0957 1.1003 1.0936 1.0762 0.0007 0.0033 0.0087 0.0167 0.0311 0.0444 0.0843 0.0408 0.0665 0.0391 0.0721 0.0490 0.1819 0.1481 0.4873 0.3284 0.2627 0.2846 0.3270 0.5054 0.5838 0.4986 1.0588 0.6036 1.2570 1.3294 0.2967 0.8351 0.8926 1.8407 1.5984 0.5261 1.8072 0.7802 1.8576 0.6366 1.6218 0.6077 0.7822 0.5740 1.7444 0.7274 1.5176 0.7386 0.8031 0.9961 0.7749 3.9580 1.3151 1.0680 1.4738 1.8058 1.4986 0.8691 1.2987 0.9852 1.2846 1.4836 1.6418 1.6317 1.5368 1.7550 1.3415 1.5843 2.3656 1.8184 1.3258 4.4374 5.1738 1.4198 1.4037 3.8685 4.0650 3.3680 1.3141 1.3418 1.3570 3.7162 1.4953 3.0545 10.1853 9.7486 7.4189 10.9545 10.5846 5.6056 5.4248 5.5650 5.4438 5.9371 6.1458 6.1576 6.1991 6.2178 6.2011 6.2246 6.2770 6.3618 6.3810 6.4741 6.5194 7.8836 0.3541 1.4733 3.4518 1.7032 2.8807 0.3092 0.0149 1.5668 1.6915 0.4475 10.3215 2.3136 1.5909 8.3640 6.7387 0.0096 4.2120 13.1385 0.0545 0.5973 0.3959 0.9890 0.1199 6.0705 2.3470 2.0428 46.8596 3.0599 0.2634 5.3263 0.9342 58.4777 0.3965 55.8959 1.2929 41.9219 2.9630 0.1461 4.3373 6.5294 29.4649 2.3766 2.9856 1.3459 0.3088 23.2838 1.6722 4.0480 5.2256 18.3523 3.1828 0.4138 16.8331 0.0067 50.1794 4.6783 34.2499 13.7204 43.6687 9.2989 15.5778 8.5586 0.1906 28.3118 16.0944 11.0664 15.3876 49.4549 31.5109 40.4125 20.5103 28.5581 191.7783 19.3313 4.8719 3.3838 22.0619 162.1085 85.1470 194.1012 5.0772 78.3753 75.4188 9.4536 32.0543 37.8002 36.0350 11.1950 34.7417 6.8121 20.3496 64.7165 3.4298 37.9365 24.9978 3.6448 2.7810 21.1472 28.0994 44.2307 5.5555 11.7850 8 7 6 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 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 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