Gaussian 09 GINC-KIMIK2034 CBGUSER 000255741 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.2189999999998 0 1 AuxInfo=1/0/N:17,14,18,19,12,9,8,10,11,15,13,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s5;s4s7s10;s9;s1s5s7;s8;s2s6s10;s3s4s6;s12;s4;s6;s8;s9;s9;s12;s12;s5;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15519.inp" -scrdir="/scratch/" chk=000255741.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255741 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 14 14 14 17 17 17 18 18 18 19 19 19 8 13 15 16 11 16 18 10 13 25 15 16 19 11 13 9 14 20 12 21 22 11 15 17 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.8543 1.7356 1.2138 1.2161 1.3905 1.433 1.4827 1.4086 1.3846 1.007 1.4415 1.426 1.4896 1.3936 1.3737 1.5244 1.5159 1.1184 1.5377 1.1079 1.1122 1.4229 1.4429 1.5264 1.1084 1.1075 1.0988 1.0993 1.101 1.0961 1.0961 1.0966 1.1074 1.1045 1.1045 1.1067 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 11 16 10 10 13 15 15 16 11 1 1 1 9 9 14 8 8 8 12 12 21 5 5 11 4 4 7 9 9 9 17 17 23 1 1 5 8 8 8 26 26 27 2 2 6 3 3 4 12 12 12 29 29 30 4 4 4 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 16 18 18 13 25 25 16 19 19 13 9 14 20 14 20 20 12 21 22 21 22 22 11 15 15 7 10 10 17 23 24 23 24 24 5 7 7 26 27 28 27 28 28 6 10 10 4 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.1939 119.7857 120.4078 119.8042 106.2558 124.3451 129.3966 126.3816 118.2374 115.3809 104.48 108.4701 103.1236 108.3718 114.5957 110.6128 111.2128 111.5662 111.0681 109.8738 109.6913 108.7592 105.6907 105.9593 129.8724 124.1683 128.9145 120.6206 110.4648 111.3902 109.7841 110.0755 109.6702 109.6671 106.1152 121.4254 125.7326 112.8397 113.0532 112.5636 110.4011 107.6034 106.2711 106.5447 120.2869 128.0227 111.6904 120.3405 122.3063 117.3531 111.1613 111.7689 111.6584 107.3879 107.31 107.3117 110.0818 110.2576 110.203 108.8815 108.9327 108.443 109.8908 110.3969 110.3921 108.8981 108.9088 108.3104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 16 16 18 18 11 11 18 18 11 11 11 16 16 16 13 13 25 25 10 10 25 25 16 16 19 19 15 15 19 19 15 15 15 16 16 16 13 13 11 11 1 1 1 14 14 14 20 20 20 1 1 1 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 5 5 15 15 5 5 11 11 9 9 9 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 13 13 11 11 11 11 16 16 16 16 18 18 18 18 18 18 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 11 11 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 9 14 20 5 7 7 10 7 10 3 6 3 6 32 33 34 32 33 34 11 15 11 15 1 7 1 7 2 10 2 10 3 4 3 4 35 36 37 35 36 37 4 10 1 5 12 21 22 12 21 22 12 21 22 26 27 28 26 27 28 26 27 28 17 23 24 17 23 24 17 23 24 4 7 4 7 2 6 2 6 29 30 31 29 30 31 29 30 31 78.7439 -159.3549 -41.3908 -174.6013 5.9939 179.9352 -0.1742 0.4763 -179.6331 -179.9612 0.1342 -0.499 179.5963 -178.7173 61.1366 -58.5425 1.8239 -118.3222 121.9988 -0.1853 179.8389 -179.6512 0.3731 -179.2658 0.2099 0.1636 179.6393 -179.9441 0.088 -0.0253 -179.9933 179.9998 -0.0975 0.0791 179.9817 0.1851 -119.9479 120.3285 -179.8873 59.9797 -59.7439 179.9148 0.0153 179.3083 -0.1406 -175.539 61.7413 -54.8371 69.8684 -52.8513 -169.4297 -56.8104 -179.5301 63.8915 -61.7424 60.449 179.366 55.9346 178.126 -62.9571 -177.6962 -55.5048 63.4122 178.0938 56.4201 -60.0368 -58.4023 179.9241 63.4672 56.7424 -64.9313 178.6119 -179.8012 0.108 0.1764 -179.9145 -0.1166 179.8482 179.9115 -0.1236 179.9764 60.0003 -60.221 -58.2839 -178.26 61.5187 57.8706 -62.1055 177.6732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10240 LenP2D= 31915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.31D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00311 0.00419 0.00503 0.00530 0.00571 0.00602 0.00993 0.01161 0.01259 0.01273 0.01343 0.01443 0.01622 0.01715 0.01721 0.01771 0.01813 0.02023 0.03458 0.03548 0.03617 0.04092 0.04766 0.04845 0.04990 0.05513 0.05554 0.05570 0.05802 0.07318 0.07372 0.07572 0.07601 0.08120 0.08181 0.08333 0.11874 0.12149 0.14599 0.15359 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16033 0.16081 0.16225 0.16300 0.18473 0.19187 0.21708 0.22225 0.23454 0.24181 0.24754 0.24990 0.24996 0.25000 0.25000 0.25282 0.25790 0.26284 0.27825 0.28959 0.29740 0.30298 0.30872 0.31605 0.31902 0.32587 0.32773 0.32868 0.32912 0.32955 0.33020 0.33185 0.33194 0.33274 0.33302 0.33581 0.33804 0.33835 0.33921 0.34084 0.34121 0.34173 0.34808 0.36136 0.37940 0.38961 0.39946 0.41368 0.41532 0.45674 0.46337 0.46565 0.48252 0.49315 0.80174 0.97501 RFO step: Lambda=-2.99402276D-07. 1 2 0.00144341 0.00000079 0.00000046 0.00000008 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 A67 A68 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 3.66122 3.39092 2.39968 2.38898 2.61828 2.68260 2.78702 2.65192 2.62122 1.92712 2.72778 2.68976 2.79881 2.62797 2.57619 2.91163 2.90279 2.08581 2.93037 2.09461 2.09018 2.64753 2.71213 2.91818 2.09547 2.09315 2.08947 2.08540 2.08772 2.08851 2.09040 2.09011 2.07796 2.08460 2.08443 2.07854 2.08290 2.08292 1.73605 2.08774 2.10765 2.08778 1.86978 2.18253 2.23087 2.21693 2.05280 2.01345 1.81876 1.91645 1.84811 1.80612 2.00751 1.92378 1.94923 1.97040 1.91214 1.89884 1.91524 1.89177 1.87275 1.83152 2.28339 2.16828 2.21144 2.12094 1.95081 1.94950 1.90532 1.92382 1.91256 1.90736 1.86326 2.12821 2.20082 1.95390 1.94640 1.94664 1.91228 1.89412 1.87995 1.88212 2.13854 2.20909 1.93555 2.12754 2.11871 2.03694 1.94319 1.93778 1.93665 1.88195 1.88286 1.87882 1.87652 1.92240 1.92155 1.92199 1.92323 1.89826 1.87158 1.92138 1.92203 1.92989 1.92975 1.88952 1.36256 -2.74343 -0.69095 -3.04397 0.12388 3.13691 -0.00253 0.00132 -3.13811 -3.14023 0.00214 -0.00458 3.13779 -3.13038 1.05836 -1.03493 0.01722 -2.07723 2.11267 -0.00370 3.13690 3.13557 -0.00702 -3.11504 0.00368 0.02896 -3.13551 -3.13978 0.00019 -0.00093 3.13905 3.14134 -0.00103 0.00243 -3.13994 -0.00077 -2.10119 2.09986 3.13840 1.03798 -1.04415 -3.14011 -0.00050 3.11559 -0.00198 -3.03168 1.11143 -0.93093 1.16953 -0.97055 -3.01290 -1.05290 3.09021 1.04786 -1.11689 1.00400 3.08657 1.00266 3.12354 -1.07707 -3.07105 -0.95017 1.13241 3.06294 0.94507 -1.09626 -1.08190 3.08342 1.04208 0.95815 -1.15972 3.08213 -3.14080 0.00266 0.00171 -3.13802 -0.00102 -3.14092 3.13941 -0.00049 -3.14055 1.04560 -1.04313 -1.02688 -3.12392 1.07054 1.00918 -1.08786 3.10660 -0.00002 0.00010 0.00018 0.00006 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00011 0.00000 -0.00002 -0.00003 0.00003 0.00005 0.00009 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00003 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0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00056 0.00022 0.00004 0.00010 -0.00002 0.00000 0.00000 0.00003 -0.00006 -0.00003 0.00012 -0.00013 -0.00001 0.00003 -0.00004 0.00014 0.00015 0.00004 -0.00006 -0.00001 -0.00001 0.00009 -0.00007 0.00005 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00001 -0.00005 0.00002 0.00002 -0.00007 -0.00001 0.00008 -0.00006 0.00020 0.00010 0.00021 -0.00024 -0.00005 -0.00015 -0.00010 -0.00007 0.00012 0.00009 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00003 0.00000 0.00004 -0.00005 0.00009 -0.00001 -0.00008 0.00001 -0.00007 -0.00004 0.00011 -0.00007 -0.00003 -0.00010 0.00001 0.00009 0.00011 -0.00012 0.00007 0.00004 -0.00009 -0.00001 0.00010 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 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0.00016 0.00010 0.00036 0.00035 0.00030 0.00058 0.00089 0.00035 0.00066 0.00035 -0.00084 0.00064 -0.00055 -0.00028 -0.00033 -0.00022 -0.00026 -0.00031 -0.00021 -0.00025 -0.00030 -0.00020 3.66121 3.39119 2.39987 2.38907 2.61825 2.68254 2.78695 2.65190 2.62125 1.92712 2.72801 2.68977 2.79875 2.62790 2.57622 2.91177 2.90305 2.08586 2.93035 2.09457 2.09018 2.64754 2.71204 2.91824 2.09547 2.09311 2.08945 2.08537 2.08769 2.08852 2.09039 2.09009 2.07798 2.08459 2.08443 2.07854 2.08291 2.08294 1.73595 2.08763 2.10781 2.08772 1.86972 2.18256 2.23090 2.21695 2.05280 2.01343 1.81861 1.91661 1.84842 1.80583 2.00740 1.92374 1.94918 1.97037 1.91202 1.89882 1.91520 1.89185 1.87289 1.83148 2.28337 2.16834 2.21121 2.12103 1.95094 1.94944 1.90536 1.92385 1.91258 1.90733 1.86328 2.12826 2.20065 1.95401 1.94628 1.94657 1.91220 1.89417 1.88009 1.88223 2.13850 2.20926 1.93542 2.12758 2.11861 2.03700 1.94328 1.93774 1.93659 1.88196 1.88288 1.87879 1.87646 1.92240 1.92159 1.92209 1.92321 1.89822 1.87156 1.92135 1.92198 1.92993 1.92980 1.88953 1.36360 -2.74223 -0.68980 -3.04295 0.12529 3.13688 -0.00219 0.00121 -3.13786 -3.13931 0.00142 -0.00357 3.13717 -3.13112 1.05754 -1.03572 0.01638 -2.07814 2.11179 -0.00415 3.13669 3.13520 -0.00714 -3.11482 0.00355 0.02909 -3.13572 -3.14080 0.00031 -0.00186 3.13924 3.14020 -0.00054 0.00122 -3.13952 -0.00101 -2.10146 2.09964 3.13823 1.03779 -1.04431 -3.14074 -0.00146 3.11589 -0.00132 -3.03167 1.11160 -0.93085 1.16908 -0.97083 -3.01327 -1.05316 3.09011 1.04767 -1.11739 1.00342 3.08603 1.00252 3.12333 -1.07725 -3.07137 -0.95056 1.13205 3.06331 0.94544 -1.09595 -1.08174 3.08357 1.04218 0.95850 -1.15937 3.08242 -3.14022 0.00355 0.00206 -3.13736 -0.00067 3.14143 3.14005 -0.00104 -3.14083 1.04528 -1.04335 -1.02714 -3.12423 1.07033 1.00893 -1.08815 3.10640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000026 0.005680 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 14 14 14 17 17 17 18 18 18 19 19 19 8 13 15 16 11 16 18 10 13 25 15 16 19 11 13 9 14 20 12 21 22 11 15 17 23 24 26 27 28 29 30 31 32 33 34 35 36 37 1.9374 1.7944 1.2699 1.2642 1.3855 1.4196 1.4748 1.4033 1.3871 1.0198 1.4435 1.4234 1.4811 1.3907 1.3633 1.5408 1.5361 1.1038 1.5507 1.1084 1.1061 1.401 1.4352 1.5442 1.1089 1.1076 1.1057 1.1035 1.1048 1.1052 1.1062 1.106 1.0996 1.1031 1.103 1.0999 1.1022 1.1022 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 11 16 10 10 13 15 15 16 11 1 1 1 9 9 14 8 8 8 12 12 21 5 5 11 4 4 7 9 9 9 17 17 23 1 1 5 8 8 8 26 26 27 2 2 6 3 3 4 12 12 12 29 29 30 4 4 4 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 16 18 18 13 25 25 16 19 19 13 9 14 20 14 20 20 12 21 22 21 22 22 11 15 15 7 10 10 17 23 24 23 24 24 5 7 7 26 27 28 27 28 28 6 10 10 4 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.4684 119.6186 120.7593 119.6212 107.1306 125.0496 127.8196 127.0205 117.617 115.3623 104.2071 109.8044 105.8887 103.4829 115.0216 110.2244 111.6827 112.8957 109.5576 108.7953 109.7351 108.3903 107.3007 104.9385 130.8284 124.2331 126.7062 121.5208 111.7729 111.698 109.1669 110.227 109.5817 109.2836 106.757 121.9374 126.0976 111.9504 111.5205 111.5344 109.5655 108.5253 107.7134 107.8374 122.5291 126.5718 110.899 121.899 121.3932 116.7078 111.3368 111.0266 110.9616 107.8276 107.8797 107.6487 107.5167 110.1457 110.0969 110.122 110.193 108.7622 107.2336 110.0872 110.1245 110.5744 110.5664 108.2615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 13 13 8 8 16 16 18 18 11 11 18 18 11 11 11 16 16 16 13 13 25 25 10 10 25 25 16 16 19 19 15 15 19 19 15 15 15 16 16 16 13 13 11 11 1 1 1 14 14 14 20 20 20 1 1 1 9 9 9 20 20 20 8 8 8 21 21 21 22 22 22 5 5 15 15 5 5 11 11 9 9 9 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 8 8 8 13 13 11 11 11 11 16 16 16 16 18 18 18 18 18 18 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 11 11 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 9 14 20 5 7 7 10 7 10 3 6 3 6 32 33 34 32 33 34 11 15 11 15 1 7 1 7 2 10 2 10 3 4 3 4 35 36 37 35 36 37 4 10 1 5 12 21 22 12 21 22 12 21 22 26 27 28 26 27 28 26 27 28 17 23 24 17 23 24 17 23 24 4 7 4 7 2 6 2 6 29 30 31 29 30 31 29 30 78.069 -157.1871 -39.5884 -174.4066 7.0977 179.7317 -0.1447 0.0757 -179.8006 -179.9221 0.1224 -0.2623 179.7823 -179.3575 60.6396 -59.2968 0.9866 -119.0163 121.0472 -0.2122 179.7309 179.6549 -0.402 -178.4786 0.211 1.6591 -179.6513 -179.8962 0.011 -0.0531 179.8541 179.9854 -0.0589 0.1392 -179.9051 -0.044 -120.3893 120.313 179.8173 59.4721 -59.8256 -179.915 -0.0285 178.5104 -0.1133 -173.7025 63.6802 -53.3382 67.0092 -55.6082 -172.6265 -60.3265 177.0561 60.0377 -63.9929 57.525 176.8476 57.4479 178.9658 -61.7116 -175.9584 -54.4405 64.882 175.4934 54.1487 -62.8114 -61.9884 176.6669 59.7069 54.8977 -66.4471 176.5929 -179.9543 0.1524 0.0978 -179.7955 -0.0586 180.0388 179.8748 -0.0278 -179.9401 59.9087 -59.7668 -58.836 -178.9872 61.3373 57.8217 -62.3295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 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1.0847 -20.5421 -31.7908 28.6571 15.2008 3.0813 9.4987 -29.3447 -13.4601 12.7223 -12.9596 -7241.4199 -1866.2541 -517.5953 -35.0433 192.0185 59.2924 -26.0947 126.1991 -17.2187 -1808.2792 -1351.7251 -405.4379 57.2631 25.4026 32.8187 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 0 264.2189999999998 AuxInfo=1/0/N:17,14,18,19,12,9,8,10,11,15,13,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s5;s4s7s10;s9;s1s5s7;s8;s2s6s10;s3s4s6;s12;s4;s6;s8;s9;s9;s12;s12;s5;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.881497 0.000000 7.518179 4.725360 0.000000 5.235605 4.201953 2.347341 0.000000 2.788762 3.109589 5.449873 3.552777 0.000000 6.307228 2.380648 2.344949 2.420203 3.746078 0.000000 2.821491 4.726971 4.820968 2.481328 2.279516 4.125409 0.000000 1.937436 7.255918 7.770271 5.428605 4.197619 7.115141 3.031890 0.000000 2.854896 7.582023 7.812688 5.557404 4.685385 7.304373 3.413523 1.540771 0.000000 3.969995 2.417457 4.083770 2.431509 1.403334 2.370959 2.311310 5.011811 5.355668 0.000000 3.931279 3.691130 3.588071 1.385534 2.223921 2.744872 1.390660 4.414843 4.680994 1.401012 0.000000 4.287503 8.803399 8.294866 6.164916 6.018826 8.194994 4.353687 2.576372 1.550684 6.488456 5.570829 0.000000 1.794400 4.409653 5.755878 3.526499 1.387088 4.533656 1.363261 2.849093 3.429493 2.245011 2.173245 4.721968 0.000000 2.782582 8.512817 9.195296 6.859096 5.415664 8.519241 4.466142 1.536092 2.595312 6.359545 5.841277 3.198444 4.144331 0.000000 5.324522 1.269854 3.699817 2.932772 2.581220 1.443480 3.682656 6.446140 6.735479 1.435196 2.506977 7.840896 3.657753 7.784587 0.000000 6.342208 3.710981 1.264194 1.419573 4.187763 1.423359 3.746253 6.760181 6.873690 2.819864 2.424673 7.530048 4.559969 8.191205 2.565877 0.000000 5.398954 9.349573 8.613227 6.684598 6.804460 8.648085 5.218738 3.941825 2.561235 7.149172 6.241676 1.544234 5.648005 4.631773 8.392490 7.949748 0.000000 5.767859 5.676774 2.824292 1.474830 4.693980 3.780885 2.974933 5.451049 5.472163 3.782808 2.486962 5.704735 4.283893 6.819010 4.407532 2.501983 6.172733 0.000000 7.713358 2.823242 2.728629 3.749761 5.049535 1.481067 5.606467 8.590782 8.754675 3.744212 4.224832 9.632864 5.963382 9.988277 2.501853 2.454684 10.010404 4.956600 0.000000 2.443184 7.037193 7.058241 4.748349 4.122457 6.616508 2.520008 1.103765 2.183596 4.692844 3.885554 2.833251 2.748938 2.197891 6.110278 6.119770 4.234515 4.631444 8.094104 0.000000 3.053071 7.966446 8.645513 6.409150 5.072005 7.950087 4.226519 2.178526 1.108420 5.907234 5.436951 2.189521 3.952387 2.819114 7.250029 7.657493 2.823221 6.451719 9.370303 3.095794 0.000000 2.942875 6.769371 6.903888 4.712687 4.075315 6.393506 2.782473 2.166916 1.106074 4.571255 3.883831 2.170312 2.947203 3.522940 5.888456 5.969778 2.744455 4.724502 7.816407 2.505663 1.783587 0.000000 4.541051 8.676875 7.686541 5.623471 6.003700 7.821934 4.045293 2.773345 2.182505 6.291612 5.205574 1.108875 4.688842 3.504997 7.619696 7.014777 2.182215 4.968759 9.251971 2.577066 3.099531 2.538594 0.000000 4.674093 9.665141 9.289522 7.122364 6.757737 9.155178 5.181937 2.857146 2.195267 7.348705 6.473822 1.107648 5.421394 2.902936 8.738511 8.510342 2.177448 6.644002 10.610994 3.231934 2.530078 3.093541 1.778967 0.000000 3.047392 3.040635 6.228926 4.494964 1.019786 4.291113 3.262719 4.747089 5.268492 2.157088 3.211340 6.700616 2.167647 5.808969 2.938065 4.967844 7.476826 5.694430 5.430393 4.832695 5.477799 4.738019 6.797258 7.371463 0.000000 2.993459 8.865805 9.929559 7.582653 5.762932 9.092544 5.130717 2.197328 2.861385 6.842588 6.478272 3.590649 4.598657 1.105699 8.245137 8.875160 4.823557 7.646602 10.545101 3.120097 2.636279 3.826788 4.170029 3.199278 6.005679 0.000000 2.929267 8.495499 9.342608 7.037004 5.461549 8.591519 4.684708 2.195868 3.548488 6.431145 5.996535 4.187913 4.282623 1.103548 7.819096 8.323246 5.669102 7.066104 10.035724 2.529580 3.829885 4.348328 4.314849 3.904792 5.794596 1.793253 0.000000 3.790260 9.362428 9.583613 7.288801 6.295368 9.151667 5.035196 2.171800 2.863118 7.111987 6.420974 2.885034 4.960120 1.104773 8.545217 8.673026 4.329970 7.027253 10.630961 2.565769 3.183071 3.878378 3.107086 2.299705 6.779118 1.785055 1.784725 0.000000 6.371783 10.288219 9.159006 7.343103 7.786993 9.423089 6.049734 4.768013 3.528577 8.052175 7.044293 2.201830 6.600720 5.300089 9.278201 8.608182 1.105192 6.641853 10.765053 4.939887 3.833746 3.768400 2.532041 2.520418 8.502055 5.547574 6.308519 4.794134 0.000000 5.556192 9.680735 9.367946 7.411122 7.105804 9.205043 5.805950 4.281889 2.823598 7.590038 6.841016 2.198667 6.013394 4.823338 8.824636 8.636097 1.106192 7.052294 10.554626 4.812555 2.634083 3.093478 3.108646 2.545290 7.659188 4.759006 5.914695 4.607017 1.787090 0.000000 5.455526 8.703426 7.780873 5.986558 6.403103 7.885127 4.824245 4.233201 2.821411 6.579720 5.660655 2.197728 5.371478 5.213992 7.725929 7.168815 1.106036 5.499997 9.191948 4.403289 3.195932 2.547339 2.542906 3.103942 7.119924 5.467346 6.199010 5.061538 1.787556 1.785735 0.000000 6.851525 6.098356 2.304215 2.088178 5.588550 3.930646 4.042570 6.538956 6.504106 4.519661 3.366934 6.635814 5.317638 7.893668 4.860392 2.514360 6.977291 1.099607 4.842741 5.705045 7.477532 5.730210 5.859377 7.582084 6.558779 8.732519 8.132269 8.057390 7.353612 7.882620 6.239109 0.000000 5.596501 6.142232 3.571328 2.124299 4.860268 4.405030 2.968215 5.136579 5.400102 4.124864 2.802107 5.560807 4.278893 6.364211 4.892722 3.220314 6.256482 1.103121 5.613989 4.178484 6.446975 4.841151 4.714079 6.380354 5.863100 7.288384 6.496752 6.512322 6.674135 7.185865 5.754251 1.805716 0.000000 5.589211 6.146311 3.589335 2.123618 4.848942 4.414631 2.949099 5.055488 4.800908 4.119654 2.792363 4.900502 4.262493 6.456730 4.895667 3.231870 5.194974 1.103031 5.629473 4.346523 5.761455 4.015473 4.212423 5.896150 5.851303 7.223835 6.867576 6.592727 5.643264 6.081443 4.464018 1.806422 1.793400 0.000000 7.805626 2.273458 3.806569 4.508929 5.038648 2.090132 6.023286 8.900379 9.111578 3.901885 4.699711 10.121796 6.140611 10.255011 2.486595 3.361584 10.527509 5.832827 1.099918 8.499270 9.631910 8.192885 9.830342 11.074683 5.212387 10.731273 10.265021 10.984856 11.351107 10.986515 9.737305 5.836326 6.447226 6.461478 0.000000 8.276134 3.581867 2.694198 4.067140 5.687704 2.128332 6.072448 9.078770 9.352239 4.370212 4.702264 10.159352 6.524380 10.431463 3.231360 2.733259 10.615570 5.118878 1.102224 8.476612 10.045259 8.461602 9.679579 11.110838 6.108431 11.067669 10.399754 11.034212 11.316857 11.234833 9.825163 4.869052 5.648566 5.942385 1.810198 0.000000 8.289463 3.580792 2.697711 4.070475 5.689462 2.128808 6.077285 9.053186 9.040610 4.371831 4.705532 9.834871 6.528743 10.509232 3.231296 2.736429 10.048143 5.124791 1.102234 8.579184 9.641679 8.037782 9.465428 10.862285 6.107883 11.047281 10.655327 11.103398 10.762537 10.584983 9.149769 4.869950 5.933683 5.675188 1.810119 1.786396 0.000000 0.5898436 0.1739228 0.1448710 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10264 LenP2D= 31998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1233.98692822414 -1233.65679723968 0.330130984454 -1234.31907079247 -0.662273552783 -1234.40776867745 -0.088697884981 -1234.46381221797 -0.056043540519 -1234.47559690379 -0.011784685826 -1234.47671030531 -0.001113401516 -1234.47681070455 -0.000100399239 -1234.47684135374 -0.000030649197 -1234.47689732840 -0.000055974657 -1234.47689461611 0.000002712296 -1234.47689812488 -0.000003508773 -1234.47689806711 0.000000057771 -1234.47689815860 -0.000000091493 -1234.47689816391 -0.000000005309 -1234.47689816422 -0.000000000310 -1234.47689816428 -0.000000000058 -1234.47689816427 0.000000000010 -1234.47689816 18 1.230021780874e+03 -6.056535075217e+03 2.011754095458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91852916e+00 -1.23040909e-01 1.14857793e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006445548 0.031848704 -0.001017213 -0.028269484 0.072406101 -0.024927561 -0.044092028 -0.050229281 0.009632379 0.006190668 0.001966728 0.000282318 -0.007151151 -0.022077875 0.005926365 0.000387272 -0.007930236 0.002408153 -0.001972022 0.002666838 -0.001014408 -0.003553518 -0.010401628 0.005595741 -0.002317563 -0.009238326 -0.005442299 -0.001340707 -0.012938007 0.003967231 -0.006698385 0.021109845 -0.007367689 0.001764722 -0.000460530 0.003135560 -0.017063346 -0.016805581 0.001295103 0.015980957 -0.001169392 0.009216372 0.028226496 -0.058257104 0.020775414 0.039064926 0.041961538 -0.007929691 0.002191217 -0.005007820 -0.001521252 -0.001125426 -0.001991914 0.000294035 -0.001026246 0.001379632 -0.000571817 0.001331559 0.006192484 -0.007100416 0.001410200 0.002206516 0.001965142 0.002133387 0.000203978 0.003156793 -0.001076632 0.000332995 0.000138051 0.000503868 -0.000223292 -0.000753178 0.001485837 0.010909733 -0.003294156 -0.000527361 0.002635398 -0.004958048 -0.002423173 0.001443608 0.002337230 0.001182037 -0.002687098 0.000656596 0.003506707 -0.005330468 0.000645530 0.003014117 0.004208983 -0.004208445 -0.005990679 -0.001184216 -0.001454104 0.000606046 0.006992138 -0.001895685 -0.000005172 0.001084998 -0.000586187 -0.000168465 0.001400256 -0.000068848 0.006657351 -0.002924528 0.001707639 0.001421250 -0.001204914 -0.000084378 0.001297195 -0.000888265 0.001059723 0.072406101 0.014541172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.49252005718 -1234.49254999533 -0.000029938148 -1234.49254947597 0.000000519359 -1234.49255011484 -0.000000638875 -1234.49255014989 -0.000000035041 -1234.49255015727 -0.000000007383 -1234.49255015851 -0.000000001239 -1234.49255015860 -0.000000000097 -1234.49255015861 -0.000000000001 -1234.49255016 9 1.229503944897e+03 -6.045395347747e+03 2.006412715059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74106 1.22732 0.97837 1.00669 1.08414 0.84365 1.78820 1.79697 1.81001 0.21220 0.21127 0.20919 0.57262 0.67936 0.84623 0.28702 0.56921 0.90215 1.13253 0.85917 0.97268 0.86557 1.24963 1.07545 1.04859 0.40189 0.28551 0.37766 1.13251 0.85919 0.97186 0.85986 1.19783 1.10222 1.08270 0.35849 0.30244 0.40188 1.15913 0.83109 0.82139 0.70629 0.96341 0.98855 1.15104 0.05117 0.10748 0.38562 1.15913 0.83110 0.82920 0.73985 0.96545 1.02331 1.13302 0.07716 0.20556 0.40999 1.15926 0.83100 0.82726 0.71802 0.97200 0.96710 1.12563 0.13434 0.07893 0.40507 1.15974 0.83031 0.87906 0.76685 0.97569 1.00705 0.94488 0.07312 0.10041 0.31719 1.17449 0.81401 0.72356 0.74224 0.84989 0.78853 0.91348 0.07863 0.10132 0.17109 1.17431 0.81421 0.72620 0.60153 0.92316 0.86789 0.86458 0.16807 0.05748 0.08930 1.17413 0.81409 0.74598 0.31672 0.88301 0.85209 0.92297 -0.04707 0.01644 0.21719 1.17425 0.81405 0.76561 0.30233 0.86897 0.88282 0.85303 -0.02315 0.05767 0.19759 1.17430 0.81430 0.72477 0.61319 0.90743 0.86051 0.88301 0.18111 0.08404 0.12476 1.17438 0.81418 0.77080 0.47840 0.85908 0.85681 0.83637 -0.01570 0.16334 0.23190 1.17422 0.81434 0.72184 0.71061 0.87311 0.92337 0.91989 0.14039 0.22014 0.20402 1.17447 0.81397 0.78374 0.21861 0.89694 0.82978 0.78402 0.13244 0.07314 0.16047 1.17443 0.81439 0.78605 0.15933 0.84432 0.85339 0.80651 0.10011 0.08864 0.16144 1.17426 0.81436 0.72467 0.68893 0.92004 0.90226 0.87820 0.23033 0.19884 0.15982 1.17423 0.81436 0.73553 0.70829 0.94947 0.80438 0.94154 0.16634 0.12331 0.19883 1.17424 0.81434 0.73565 0.70185 0.73628 0.99310 0.96292 0.06860 0.19522 0.21651 0.50816 0.19313 0.51109 0.28705 0.51139 0.25608 0.51311 0.28337 0.51545 0.28217 0.48150 0.17575 0.50856 0.26929 0.50836 0.25304 0.50851 0.26070 0.51100 0.26977 0.51060 0.27636 0.51049 0.27558 0.50290 0.22251 0.50942 0.24592 0.50952 0.24774 0.50393 0.22756 0.50853 0.24154 0.50856 0.24173 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 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.234360 -0.268680 -0.268995 -0.165155 -0.373768 -0.218621 -0.054308 -0.357247 -0.286739 0.104468 0.106842 -0.367430 -0.169560 -0.701911 0.132426 0.211390 -0.691709 -0.616286 -0.598714 0.298711 0.201869 0.232529 0.203514 0.202377 0.342753 0.222154 0.238607 0.230794 0.219232 0.213036 0.213928 0.274598 0.244656 0.242739 0.268510 0.249923 0.249707 0.00000 2.04092417e+00 -1.59227631e-01 1.41943779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1875 -0.4047 0.3608 5.2158 -120.1177 -126.1529 -121.0436 -1.6248 0.4304 1.5592 2.3204 -3.7149 1.3945 -1.6248 0.4304 1.5592 -15.5638 -36.8077 32.2591 19.8235 -7.4444 12.3871 -29.5386 -17.0777 12.3770 -14.7872 -7089.1337 -1964.9245 -530.6322 -27.6104 146.1244 19.2417 -27.9382 98.8756 -20.4105 -1810.8758 -1327.6514 -425.3305 64.6956 16.8442 24.1253 0 -1234.4925502 6.863E-9 5.309E-5 1.7251564,-2.7619163,1.0367598,-1.2080142,0.3200219,1.1592156 C01 [X(C12H18N4O2S1)] 2.0409242 -0.1592276 0.1419438 @ 0.000079497 0.000003365 0.000032692 -0.000098950 0.000112509 -0.000127219 -0.000057117 -0.000020294 0.000075308 0.000062592 -0.000038427 0.000053415 -0.000006005 0.000014468 -0.000054579 -0.000094170 -0.000103794 0.000017765 0.000002318 -0.000071785 0.000087958 -0.000082548 0.000076655 -0.000064575 0.000026840 -0.000049935 -0.000085258 -0.000060965 -0.000019274 -0.000001024 -0.000003222 0.000056248 -0.000058498 0.000006555 0.000038385 0.000043110 -0.000133838 -0.000017915 -0.000023411 0.000144290 0.000011042 0.000070954 0.000180470 0.000044353 0.000195653 0.000113685 0.000000824 -0.000180241 0.000007795 -0.000023708 -0.000014160 -0.000032393 0.000022685 0.000011861 0.000011284 0.000008773 -0.000010318 -0.000021077 -0.000001569 0.000017393 0.000004792 -0.000003274 0.000029950 0.000000022 -0.000001708 0.000017331 0.000001078 0.000000842 0.000000691 -0.000011868 -0.000007234 -0.000002627 -0.000002098 -0.000009219 -0.000010992 -0.000023942 -0.000004029 -0.000005852 -0.000013134 0.000003992 -0.000018365 -0.000027826 0.000002277 -0.000004340 0.000003759 0.000000585 -0.000000996 -0.000007105 -0.000001834 0.000011256 0.000012972 0.000006697 0.000012318 -0.000010542 -0.000003142 -0.000003686 0.000014807 0.000008496 -0.000007413 0.000001072 -0.000009830 0.000000443 0.000003925 -0.000003459 0.000000605 0.000001807 -0.000006477 0.000002144 0.000007243 -0.000015287 -0.000007293 264.2189999999998 AuxInfo=1/0/N:17,14,18,19,12,9,8,10,11,15,13,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s5;s4s7s10;s9;s1s5s7;s8;s2s6s10;s3s4s6;s12;s4;s6;s8;s9;s9;s12;s12;s5;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000255741 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:17,14,18,19,12,9,8,10,11,15,13,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s5;s4s7s10;s9;s1s5s7;s8;s2s6s10;s3s4s6;s12;s4;s6;s8;s9;s9;s12;s12;s5;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30550.inp" -scrdir="/scratch/" chk=000255741-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 000255741 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000216 0.000068 0.080794 0.028280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.086426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.9860773474 234 540 234 75 75 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 37 37 37 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 0 264.2189999999998 AuxInfo=1/0/N:17,14,18,19,12,9,8,10,11,15,13,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s5;s4s7s10;s9;s1s5s7;s8;s2s6s10;s3s4s6;s12;s4;s6;s8;s9;s9;s12;s12;s5;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.881498 0.000000 7.518180 4.725360 0.000000 5.235605 4.201953 2.347342 0.000000 2.788763 3.109589 5.449872 3.552776 0.000000 6.307228 2.380648 2.344949 2.420203 3.746077 0.000000 2.821492 4.726972 4.820969 2.481327 2.279516 4.125409 0.000000 1.937436 7.255918 7.770271 5.428604 4.197619 7.115140 3.031889 0.000000 2.854896 7.582023 7.812688 5.557404 4.685385 7.304373 3.413523 1.540771 0.000000 3.969996 2.417457 4.083771 2.431509 1.403334 2.370958 2.311311 5.011811 5.355669 0.000000 3.931280 3.691130 3.588071 1.385533 2.223920 2.744871 1.390660 4.414843 4.680994 1.401012 0.000000 4.287503 8.803399 8.294866 6.164915 6.018826 8.194994 4.353687 2.576372 1.550683 6.488456 5.570830 0.000000 1.794400 4.409653 5.755878 3.526498 1.387088 4.533656 1.363261 2.849093 3.429493 2.245011 2.173245 4.721969 0.000000 2.782581 8.512817 9.195296 6.859095 5.415664 8.519240 4.466142 1.536092 2.595313 6.359545 5.841277 3.198444 4.144331 0.000000 5.324523 1.269854 3.699817 2.932772 2.581220 1.443480 3.682656 6.446139 6.735479 1.435195 2.506977 7.840896 3.657752 7.784587 0.000000 6.342209 3.710982 1.264194 1.419574 4.187763 1.423359 3.746253 6.760181 6.873690 2.819865 2.424673 7.530048 4.559969 8.191205 2.565877 0.000000 5.398954 9.349573 8.613227 6.684598 6.804460 8.648085 5.218738 3.941825 2.561234 7.149172 6.241677 1.544234 5.648005 4.631773 8.392490 7.949749 0.000000 5.767860 5.676775 2.824293 1.474831 4.693980 3.780885 2.974933 5.451049 5.472163 3.782809 2.486962 5.704735 4.283893 6.819009 4.407532 2.501984 6.172733 0.000000 7.713359 2.823243 2.728629 3.749762 5.049535 1.481068 5.606468 8.590782 8.754675 3.744212 4.224833 9.632864 5.963383 9.988277 2.501854 2.454684 10.010405 4.956601 0.000000 2.443184 7.037192 7.058241 4.748348 4.122457 6.616507 2.520008 1.103766 2.183597 4.692843 3.885553 2.833252 2.748938 2.197891 6.110277 6.119770 4.234516 4.631444 8.094104 0.000000 3.053071 7.966446 8.645513 6.409149 5.072004 7.950086 4.226519 2.178525 1.108420 5.907234 5.436950 2.189521 3.952387 2.819114 7.250028 7.657493 2.823221 6.451718 9.370303 3.095794 0.000000 2.942875 6.769371 6.903889 4.712687 4.075315 6.393506 2.782473 2.166916 1.106074 4.571256 3.883832 2.170312 2.947204 3.522940 5.888456 5.969778 2.744455 4.724502 7.816407 2.505663 1.783586 0.000000 4.541051 8.676875 7.686541 5.623470 6.003700 7.821933 4.045293 2.773345 2.182504 6.291613 5.205574 1.108875 4.688842 3.504997 7.619696 7.014777 2.182215 4.968759 9.251971 2.577067 3.099530 2.538594 0.000000 4.674093 9.665141 9.289522 7.122364 6.757737 9.155178 5.181937 2.857146 2.195267 7.348705 6.473822 1.107648 5.421394 2.902936 8.738511 8.510342 2.177448 6.644002 10.610994 3.231935 2.530079 3.093541 1.778967 0.000000 3.047393 3.040635 6.228926 4.494963 1.019786 4.291113 3.262719 4.747089 5.268492 2.157088 3.211339 6.700616 2.167647 5.808968 2.938065 4.967844 7.476826 5.694430 5.430393 4.832695 5.477799 4.738019 6.797258 7.371463 0.000000 2.993459 8.865805 9.929560 7.582652 5.762933 9.092544 5.130717 2.197328 2.861385 6.842589 6.478273 3.590649 4.598657 1.105699 8.245137 8.875161 4.823556 7.646602 10.545102 3.120097 2.636279 3.826788 4.170028 3.199278 6.005679 0.000000 2.929267 8.495499 9.342609 7.037004 5.461549 8.591518 4.684707 2.195868 3.548489 6.431146 5.996535 4.187914 4.282623 1.103548 7.819097 8.323246 5.669102 7.066104 10.035724 2.529580 3.829886 4.348328 4.314849 3.904793 5.794596 1.793253 0.000000 3.790259 9.362428 9.583613 7.288800 6.295368 9.151667 5.035195 2.171800 2.863118 7.111987 6.420973 2.885034 4.960119 1.104772 8.545216 8.673026 4.329969 7.027252 10.630961 2.565769 3.183070 3.878377 3.107086 2.299705 6.779117 1.785054 1.784725 0.000000 6.371783 10.288219 9.159006 7.343102 7.786993 9.423088 6.049734 4.768012 3.528577 8.052175 7.044293 2.201830 6.600720 5.300089 9.278201 8.608182 1.105193 6.641852 10.765053 4.939887 3.833747 3.768399 2.532040 2.520417 8.502055 5.547574 6.308520 4.794134 0.000000 5.556192 9.680734 9.367946 7.411122 7.105805 9.205043 5.805949 4.281889 2.823598 7.590038 6.841016 2.198667 6.013394 4.823338 8.824636 8.636098 1.106192 7.052294 10.554626 4.812556 2.634084 3.093478 3.108646 2.545291 7.659188 4.759006 5.914696 4.607017 1.787091 0.000000 5.455525 8.703426 7.780873 5.986558 6.403103 7.885127 4.824245 4.233201 2.821410 6.579720 5.660655 2.197727 5.371478 5.213992 7.725929 7.168815 1.106036 5.499997 9.191949 4.403289 3.195932 2.547339 2.542906 3.103942 7.119923 5.467345 6.199011 5.061537 1.787556 1.785735 0.000000 6.851525 6.098356 2.304215 2.088179 5.588550 3.930646 4.042570 6.538956 6.504105 4.519661 3.366934 6.635814 5.317638 7.893668 4.860393 2.514360 6.977291 1.099607 4.842742 5.705045 7.477531 5.730210 5.859377 7.582084 6.558778 8.732519 8.132269 8.057389 7.353611 7.882619 6.239108 0.000000 5.596501 6.142232 3.571328 2.124299 4.860267 4.405030 2.968215 5.136579 5.400102 4.124864 2.802107 5.560806 4.278892 6.364210 4.892721 3.220314 6.256482 1.103121 5.613989 4.178483 6.446974 4.841150 4.714079 6.380354 5.863099 7.288383 6.496752 6.512321 6.674134 7.185864 5.754250 1.805716 0.000000 5.589212 6.146312 3.589336 2.123618 4.848943 4.414631 2.949100 5.055488 4.800908 4.119655 2.792364 4.900502 4.262494 6.456730 4.895667 3.231870 5.194974 1.103031 5.629474 4.346523 5.761455 4.015474 4.212423 5.896150 5.851303 7.223836 6.867577 6.592726 5.643264 6.081443 4.464018 1.806422 1.793400 0.000000 7.805627 2.273458 3.806568 4.508929 5.038648 2.090132 6.023286 8.900379 9.111578 3.901884 4.699711 10.121795 6.140611 10.255010 2.486595 3.361584 10.527509 5.832827 1.099917 8.499269 9.631909 8.192885 9.830341 11.074683 5.212387 10.731274 10.265021 10.984855 11.351106 10.986515 9.737304 5.836325 6.447225 6.461478 0.000000 8.276135 3.581868 2.694198 4.067140 5.687705 2.128333 6.072449 9.078771 9.352239 4.370212 4.702264 10.159352 6.524380 10.431463 3.231361 2.733259 10.615571 5.118879 1.102224 8.476612 10.045258 8.461603 9.679579 11.110839 6.108431 11.067670 10.399755 11.034212 11.316857 11.234833 9.825163 4.869053 5.648567 5.942386 1.810198 0.000000 8.289464 3.580792 2.697711 4.070476 5.689461 2.128809 6.077286 9.053186 9.040611 4.371831 4.705532 9.834871 6.528743 10.509232 3.231296 2.736429 10.048143 5.124791 1.102234 8.579184 9.641679 8.037782 9.465428 10.862285 6.107883 11.047281 10.655327 11.103398 10.762537 10.584983 9.149769 4.869950 5.933683 5.675189 1.810119 1.786396 0.000000 C12H18N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:17,14,18,19,12,9,8,10,11,15,13,16,5,7,4,6,2,3,1/CRV:8.3,9.3,10.3,11.3,12.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CCC3C3CC3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s5;s4s7s10;s9;s1s5s7;s8;s2s6s10;s3s4s6;s12;s4;s6;s8;s9;s9;s12;s12;s5;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5898436 0.1739228 0.1448710 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= 11935 NPrTT= 59792 LenC2= 10264 LenP2D= 31998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.36D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1233.99547444896 -1232.92019778126 1.075276667700 -1233.82984322557 -0.909645444316 -1234.41134461037 -0.581501384801 -1234.41204875502 -0.000704144650 -1234.45875073369 -0.046701978667 -1234.49120831939 -0.032457585705 -1234.49217886075 -0.000970541353 -1234.49243528135 -0.000256420606 -1234.49248966021 -0.000054378857 -1234.49249330535 -0.000003645143 -1234.49258471497 -0.000091409620 -1234.49258496797 -0.000000252997 -1234.49258489394 0.000000074027 -1234.49258524544 -0.000000351492 -1234.49258527322 -0.000000027788 -1234.49258527440 -0.000000001180 -1234.49258527461 -0.000000000204 -1234.49258527463 -0.000000000022 -1234.49258527462 0.000000000011 -1234.49258527 20 1.229503801446e+03 -6.045395033922e+03 2.006412569854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501072. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.05D+02 1.55D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.68D+02 2.42D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.55D-01 6.79D-02. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.85D-04 1.62D-03. 72 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.47D-08 2.38D-05. 13 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 6.68D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.281 -4.831 188.892 -14.766 -12.903 115.301 448.020 -1.211 388.631 -39.553 -59.162 193.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2766.900S 2018-02-13T03:20:34.000+01:00 -88.11238 -18.74573 -18.74481 -14.07941 -14.06948 -14.05912 -14.01774 -10.04170 -10.01987 -10.01149 -9.99066 -9.95800 -9.95322 -9.93557 -9.92225 -9.90588 -9.90393 -9.90307 -9.88976 -7.71382 -5.73729 -5.73152 -5.72332 -0.98735 -0.96767 -0.95152 -0.89611 -0.85880 -0.82873 -0.77054 -0.73604 -0.70624 -0.68268 -0.66155 -0.64831 -0.62481 -0.60379 -0.58795 -0.57851 -0.55103 -0.52799 -0.51536 -0.49993 -0.47329 -0.45310 -0.43971 -0.43119 -0.41906 -0.41327 -0.40721 -0.40568 -0.40277 -0.38155 -0.37931 -0.36819 -0.35832 -0.35642 -0.35201 -0.34964 -0.34560 -0.34375 -0.34236 -0.32466 -0.31703 -0.30359 -0.30040 -0.29131 -0.28418 -0.27016 -0.25803 -0.23842 -0.23245 -0.22802 -0.21431 -0.19094 -0.07159 -0.03081 -0.02880 -0.01272 0.00910 0.05144 0.06638 0.07509 0.07912 0.08559 0.08693 0.09641 0.10487 0.10874 0.11522 0.12463 0.12920 0.13606 0.14114 0.14524 0.15383 0.15622 0.15778 0.16743 0.16960 0.17368 0.17780 0.17888 0.18140 0.18314 0.19337 0.19584 0.20112 0.20325 0.21138 0.22253 0.23135 0.23810 0.24625 0.24804 0.25823 0.26045 0.26543 0.26874 0.27620 0.28363 0.28966 0.29425 0.30434 0.30593 0.31954 0.31987 0.32498 0.33541 0.34056 0.34747 0.35777 0.35888 0.36560 0.37005 0.38031 0.38871 0.40192 0.40993 0.42027 0.42724 0.43417 0.44281 0.45614 0.46887 0.47256 0.48151 0.48261 0.49050 0.51933 0.53334 0.54653 0.55379 0.57188 0.57885 0.60328 0.61826 0.62609 0.63389 0.65440 0.66636 0.70309 0.71136 0.74366 0.76517 0.78032 0.78220 0.78590 0.81099 0.81752 0.83764 0.85178 0.86306 0.87752 0.87879 0.89351 0.90449 0.90676 0.92673 0.93948 0.96560 0.98441 1.00861 1.02361 1.02719 1.04463 1.05520 1.06174 1.07353 1.07666 1.08441 1.08854 1.09895 1.12421 1.13020 1.15058 1.15817 1.17956 1.18842 1.20889 1.21594 1.25666 1.27095 1.28161 1.39616 1.41857 1.42934 1.44411 1.53262 1.67630 1.71169 5.11293 5.13938 5.24960 7.49296 22.33090 22.38776 22.45788 22.47221 22.54950 22.55440 22.55987 22.58504 22.63200 22.63679 22.66126 22.69263 31.45592 31.47758 31.49566 31.55876 41.55035 41.56168 191.75935 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 S O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.234405 -0.268696 -0.269014 -0.165177 -0.373794 -0.218642 -0.054279 -0.357471 -0.286680 0.104486 0.106822 -0.367329 -0.169560 -0.701901 0.132463 0.211417 -0.691750 -0.616283 -0.598684 0.298756 0.201867 0.232523 0.203492 0.202361 0.342754 0.222170 0.238613 0.230818 0.219237 0.213041 0.213932 0.274593 0.244660 0.242737 0.268497 0.249914 0.249701 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 S O O N N N N C C C C C C C C C C C C 0.234405 -0.268696 -0.269014 -0.165177 -0.031040 -0.218642 -0.054279 -0.058715 0.147710 0.104486 0.106822 0.038524 -0.169560 -0.010300 0.132463 0.211417 -0.045541 0.145708 0.169428 0.00000 2.03835409e+00 1.35840327e-01 -1.93123560e-01 2.74281032e+02 -4.83141970e+00 1.88892263e+02 -1.47661814e+01 -1.29032595e+01 1.15301409e+02 -7.1958 -3.0192 -0.0004 0.0012 0.0016 5.4844 14.2245 24.2821 54.0337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5041 24.2245 54.0164 68.9911 77.0273 100.1633 104.7829 110.7534 115.9490 121.8222 146.3944 172.2314 182.9758 209.5618 214.8695 228.5244 261.9690 289.7324 305.3088 316.9786 330.4343 350.0162 357.7593 378.5768 392.5632 405.1073 440.1325 479.8298 490.7257 587.4496 623.0101 628.9981 637.1954 674.8557 679.0787 703.6509 737.4716 742.9132 765.5881 847.5429 869.8287 921.7801 926.6730 936.8565 968.5232 992.2399 1009.2473 1037.8684 1055.5581 1090.5539 1102.8544 1129.4632 1131.9429 1137.1339 1161.4507 1168.3005 1194.3706 1223.9631 1227.1658 1243.0263 1261.8865 1284.0647 1286.2406 1299.6775 1321.4428 1331.7970 1346.2180 1372.2259 1389.5737 1392.7073 1395.1762 1418.9237 1429.8093 1455.7328 1472.1366 1473.4894 1474.1021 1474.5345 1476.0010 1478.2005 1478.6953 1480.7605 1485.8651 1511.6976 1578.1945 1616.9221 1659.0734 2973.2709 2976.0715 2986.1206 2986.3889 3005.1227 3011.3318 3020.6614 3045.4904 3058.6059 3074.6179 3076.4719 3081.2001 3093.7448 3093.8406 3103.4522 3136.7491 3137.8598 3589.4432 4.9803 3.7394 2.2563 3.9040 2.3483 1.1612 2.6105 1.4910 2.8415 2.5438 3.8451 3.6885 4.6770 1.2042 8.7004 1.2363 2.3433 3.2549 5.7856 4.2572 3.0598 3.7963 7.3017 7.1102 5.8986 5.2046 2.8407 7.5631 9.7286 6.5569 4.1102 8.2012 1.3774 8.5310 4.5554 11.1936 11.0872 1.1182 4.9158 1.4989 1.6547 1.9104 4.4139 5.9799 3.8411 1.3059 1.6716 3.2574 2.4767 1.9723 3.9398 1.3026 1.2983 2.3477 1.9035 1.8879 3.3054 1.2798 2.6553 1.2882 6.1075 1.2596 5.3254 1.2342 5.4664 1.5317 1.4487 4.8320 1.2621 2.6588 1.2212 1.3219 1.2870 1.0782 1.0565 1.0632 1.0727 1.1418 1.0467 1.0543 1.0662 1.0479 1.0782 3.2001 8.3459 10.5011 10.4993 1.0529 1.0425 1.0369 1.0602 1.0337 1.0327 1.0986 1.0915 1.0983 1.1011 1.0997 1.0979 1.0998 1.1023 1.1022 1.1024 1.1008 1.0820 0.0005 0.0013 0.0039 0.0109 0.0082 0.0069 0.0169 0.0108 0.0225 0.0222 0.0486 0.0645 0.0923 0.0312 0.2367 0.0380 0.0948 0.1610 0.3177 0.2520 0.1968 0.2740 0.5506 0.6004 0.5356 0.5032 0.3242 1.0259 1.3803 1.3332 0.9399 1.9117 0.3295 2.2891 1.2377 3.2654 3.5527 0.3636 1.6976 0.6344 0.7376 0.9564 2.2332 3.0924 2.1229 0.7575 1.0032 2.0673 1.6259 1.3820 2.8233 0.9791 0.9801 1.7886 1.5129 1.5182 2.7782 1.1296 2.3559 1.1727 5.7300 1.2237 5.1909 1.2283 5.6240 1.6007 1.5468 5.3608 1.4358 3.0384 1.4005 1.5681 1.5502 1.3462 1.3490 1.3601 1.3734 1.4627 1.3435 1.3574 1.3736 1.3537 1.4025 4.3086 12.2474 16.1758 17.0271 5.4842 5.4401 5.4475 5.5709 5.5001 5.5175 5.9060 5.9649 6.0534 6.1328 6.1322 6.1409 6.2020 6.2164 6.2545 6.3910 6.3861 8.2138 0.0831 0.0450 0.2962 0.0047 0.0292 0.1545 0.0679 1.8263 0.0224 2.6746 1.3076 4.1263 17.6087 0.3263 2.1605 0.1179 1.3843 4.4046 0.2087 1.2814 4.8134 9.1574 0.9052 18.5065 15.9165 6.0026 5.8345 17.9115 7.3928 3.2410 29.5630 1.8103 93.4977 2.8252 21.3531 4.3309 14.3497 9.3294 0.6091 3.4328 6.1515 0.9852 3.6819 11.1292 40.9614 8.2279 18.2942 38.5319 9.6198 35.2663 23.0543 0.2765 0.1635 5.5363 34.5319 4.7941 72.1477 9.2868 4.9503 7.0869 29.2382 2.2395 24.6889 22.1682 58.5642 10.9577 18.6184 8.8016 35.0502 404.2131 13.2133 167.9524 69.9859 6.4384 2.7570 19.3950 5.4776 11.1956 7.9290 1.9496 9.9986 16.8594 16.1043 151.0268 12.4621 527.2904 567.4296 26.2524 21.2160 29.5611 33.0690 34.4860 31.5100 5.7236 9.7606 1.5191 66.3075 55.5911 26.1727 15.0367 32.2644 17.8253 0.7912 0.4156 93.5982 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 -0.06 -0.06 -0.20 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