Gaussian 09 GINC-KIMIK2078 CBGUSER 000277902 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.2055999999999 0 1 AuxInfo=1/0/N:11,8,9,10,17,15,16,13,14,7,12,6,4,5,2,3,1/E:(2,3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SO1O1N2NCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;s13;s14;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6165.inp" -scrdir="/scratch/" chk=000277902.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277902 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 32 16 16 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 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 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 (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 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 5 12 5 7 30 7 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 13 14 15 31 16 32 17 33 17 34 35 1.4412 1.4519 1.7432 1.7226 1.3705 1.3025 1.0298 1.5417 1.5398 1.5391 1.54 1.5011 1.0941 1.0966 1.0952 1.0937 1.0961 1.0974 1.0952 1.0959 1.0943 1.0983 1.0996 1.0991 1.3983 1.3995 1.399 1.0962 1.3972 1.0967 1.3985 1.0886 1.4 1.0887 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 4 4 6 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 5 12 5 12 12 7 4 30 30 8 9 10 9 10 10 6 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 118.9124 109.9182 110.4752 101.5235 110.1292 104.6311 122.797 112.1959 120.9225 120.9864 108.17 111.8314 108.2651 108.9425 110.6542 108.9821 117.4775 125.0498 117.4724 112.3135 111.0958 111.0674 107.4923 107.285 107.3486 111.3347 111.3983 111.277 107.8835 107.7155 107.0286 111.0237 111.135 112.2317 107.4614 107.2524 107.5061 112.6276 111.2054 111.4101 106.6759 106.5927 108.0453 120.1264 119.6169 120.2562 119.862 120.1908 119.9471 119.9103 120.0689 120.0201 119.8688 119.9548 120.1763 119.8392 120.0265 120.1343 120.2632 119.904 119.8328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 5 5 7 7 5 5 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 6 6 6 1 1 14 14 1 1 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 12 12 12 12 12 12 5 5 7 7 7 7 7 7 7 7 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 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 30 4 30 4 30 13 14 13 14 13 14 1 30 6 11 4 11 4 11 4 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 56.1399 -97.0585 -177.0841 29.7176 -62.4883 144.3133 -39.5143 140.2212 -172.8685 6.8671 78.7355 -101.5289 -167.4405 -14.2614 -177.4233 2.775 -119.6432 60.1738 0.3259 -179.8571 120.4059 -59.777 -61.928 58.508 177.9214 176.3065 -63.2575 56.1559 56.512 176.948 -63.6386 -179.7611 59.7656 -59.584 -60.2459 179.2808 59.9312 60.5795 -59.8938 -179.2434 -177.7806 -58.2281 62.1967 63.8373 -176.6103 -56.1855 -55.9335 63.6189 -175.9563 179.8909 -60.4269 60.1718 0.0892 119.7713 -119.63 179.5577 -0.5378 -0.1761 179.7283 -179.5204 0.1659 0.2148 179.9011 0.0615 -179.8745 -179.8432 0.2208 -0.1384 179.8347 -179.8248 0.1482 0.0141 -179.9571 179.9499 -0.0213 0.0244 179.9956 -179.9486 0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9208 LenP2D= 29276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.21D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00244 0.00253 0.00409 0.00626 0.00705 0.00859 0.01626 0.01710 0.01845 0.02096 0.02102 0.02104 0.02107 0.02107 0.02109 0.02115 0.02165 0.02609 0.04944 0.05136 0.05317 0.05377 0.05470 0.05569 0.05593 0.05614 0.05855 0.06279 0.07083 0.07246 0.08843 0.10915 0.11556 0.12390 0.13496 0.14540 0.15136 0.15791 0.15970 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16019 0.16043 0.16049 0.16187 0.16226 0.16271 0.17074 0.17266 0.18088 0.21964 0.22005 0.23489 0.24222 0.24928 0.25190 0.26127 0.27096 0.28203 0.28495 0.28791 0.29115 0.31826 0.32608 0.33744 0.33835 0.33987 0.34043 0.34053 0.34091 0.34113 0.34143 0.34215 0.34220 0.34384 0.34403 0.34611 0.34783 0.34951 0.34973 0.35664 0.41459 0.41886 0.42018 0.43770 0.45759 0.45814 0.45888 0.47628 0.51903 0.69378 0.97053 RFO step: Lambda=-1.04127316D-06. 1 2 3 0.00278155 0.00000305 0.00000000 0.00000169 0.00000038 0.00000038 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 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 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 3.07490 3.07732 3.67906 3.55320 2.61742 2.49193 1.97752 2.90434 2.94724 2.92705 2.94604 2.87243 2.08870 2.08822 2.08944 2.09016 2.08538 2.08515 2.08965 2.08822 2.08889 2.07793 2.09297 2.09871 2.65221 2.65268 2.67261 2.06780 2.67197 2.06858 2.67382 2.06902 2.67491 2.06899 2.07007 2.12797 1.95219 1.89035 1.78292 1.91890 1.75409 2.09648 1.91756 1.81368 2.06698 1.89965 1.94159 1.90649 1.90137 1.91115 1.90342 2.05600 2.12477 2.10226 1.96007 1.93427 1.91273 1.88955 1.87883 1.88609 1.91160 1.93903 1.94003 1.89785 1.89909 1.87515 1.91380 1.93312 1.95939 1.88712 1.87868 1.88951 1.95680 1.92799 1.94209 1.89297 1.87422 1.86638 2.05702 2.05545 2.17047 2.04763 2.10275 2.13272 2.04836 2.10334 2.13135 2.09753 2.08770 2.09795 2.09674 2.08803 2.09841 2.10561 2.08908 2.08847 0.66880 -1.55938 2.97267 0.74449 -1.33387 2.72114 -0.40318 2.71549 -2.76717 0.35150 1.64570 -1.51881 -2.79162 -0.71283 -3.09210 0.03063 -2.11700 1.04321 -0.02186 3.13835 2.08028 -1.04270 -1.04464 1.07118 -3.13193 3.11868 -1.04869 1.03139 1.03837 -3.12899 -1.04892 -3.12729 1.05899 -1.02819 -1.03317 -3.13008 1.06593 1.05195 -1.04496 -3.13214 3.13508 -1.06680 1.04769 1.05629 3.13760 -1.03110 -1.02275 1.05856 -3.11015 -3.10336 -0.98985 1.08042 0.01887 2.13238 -2.08053 3.12462 -0.00273 0.00759 -3.11976 -3.12201 0.00174 -0.00496 3.11879 -0.00274 3.14055 3.12435 -0.01554 -0.00254 3.13671 -3.12598 0.01327 -0.00434 -3.13863 3.13554 0.00125 0.00708 3.14137 -3.13216 0.00213 -0.00010 -0.00018 -0.00006 -0.00001 -0.00043 -0.00033 0.00016 0.00003 -0.00001 -0.00008 -0.00001 0.00005 0.00004 0.00004 0.00002 0.00001 0.00005 0.00004 0.00001 0.00004 0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00001 0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00017 0.00015 -0.00014 -0.00003 -0.00002 -0.00006 0.00006 0.00004 -0.00001 -0.00001 0.00002 -0.00014 0.00012 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00003 -0.00004 -0.00110 0.00094 -0.00105 -0.00019 -0.00006 0.00014 0.00003 -0.00026 0.00001 0.00002 -0.00005 -0.00001 -0.00004 -0.00005 0.00000 0.00001 -0.00005 -0.00002 -0.00006 0.00000 -0.00005 -0.00006 -0.00014 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-0.00009 -0.00006 -0.00015 0.00028 0.00010 0.00033 0.00055 0.00036 0.00059 -0.00005 0.00003 0.00001 0.00009 0.00009 0.00004 0.00002 -0.00002 -0.00001 0.00004 -0.00009 -0.00004 -0.00007 -0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00008 -0.00002 0.00007 0.00001 0.00005 -0.00001 -0.00008 -0.00034 0.00266 0.00012 -0.00064 -0.00023 0.00046 -0.00014 -0.00009 -0.00001 -0.00012 0.00006 0.00007 0.00007 0.00004 0.00001 0.00008 0.00006 0.00001 0.00005 0.00007 0.00005 0.00002 0.00010 0.00001 0.00001 0.00005 0.00001 0.00004 -0.00001 0.00003 0.00001 0.00006 0.00001 0.00003 0.00016 -0.00010 -0.00024 0.00042 0.00003 -0.00034 0.00099 -0.00084 -0.00216 -0.00143 -0.00039 -0.00029 0.00009 0.00025 0.00006 0.00028 0.00018 -0.00027 0.00007 0.00004 0.00001 -0.00006 0.00003 0.00000 -0.00002 -0.00001 0.00009 0.00013 -0.00005 -0.00004 -0.00012 -0.00003 0.00004 0.00011 -0.00005 -0.00005 -0.00002 0.00015 -0.00003 -0.00003 0.00008 -0.00008 -0.00010 -0.00016 0.00007 0.00009 -0.00002 0.00002 -0.00001 -0.00006 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0.00011 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00020 -0.00017 -0.00025 0.00040 -0.00004 -0.00018 0.00153 -0.00034 -0.00159 -0.00116 -0.00034 -0.00045 0.00033 0.00014 0.00017 0.00015 0.00021 -0.00057 0.00034 0.00007 -0.00001 0.00011 -0.00009 -0.00002 -0.00007 0.00010 0.00007 0.00008 -0.00005 -0.00006 -0.00015 0.00009 -0.00001 0.00018 -0.00007 -0.00010 -0.00011 0.00027 0.00023 -0.00008 -0.00027 -0.00015 -0.00003 -0.00028 -0.00013 0.00040 -0.00019 0.00024 -0.00006 -0.00022 0.00026 -0.00004 -0.00009 0.00009 0.00000 -0.00004 0.00007 -0.00003 0.00014 -0.00006 -0.00007 -0.00249 0.00016 -0.00206 0.00059 -0.00204 0.00060 0.00107 0.00097 0.00105 0.00096 0.00070 0.00060 0.00078 -0.00247 -0.00034 -0.00143 -0.00180 -0.00072 -0.00211 -0.00104 -0.00200 -0.00092 0.00031 0.00024 0.00022 0.00098 0.00090 0.00088 0.00061 0.00054 0.00052 -0.00042 -0.00046 -0.00038 -0.00102 -0.00107 -0.00098 -0.00065 -0.00069 -0.00060 0.00051 0.00048 0.00046 0.00062 0.00059 0.00057 0.00026 0.00023 0.00021 0.00212 0.00211 0.00218 0.00101 0.00100 0.00106 -0.00018 0.00005 -0.00007 0.00016 0.00025 0.00014 0.00013 0.00002 0.00001 0.00003 -0.00021 -0.00020 -0.00014 -0.00006 -0.00004 0.00005 -0.00003 -0.00006 -0.00004 -0.00007 0.00010 0.00013 0.00002 0.00004 3.07485 3.07695 3.68061 3.55426 2.61573 2.49150 1.97793 2.90433 2.94718 2.92678 2.94592 2.87251 2.08872 2.08827 2.08944 2.09012 2.08546 2.08522 2.08961 2.08825 2.08891 2.07798 2.09295 2.09876 2.65208 2.65253 2.67274 2.06778 2.67209 2.06856 2.67384 2.06901 2.67493 2.06898 2.07009 2.12817 1.95202 1.89010 1.78332 1.91885 1.75391 2.09801 1.91722 1.81209 2.06582 1.89931 1.94114 1.90683 1.90152 1.91132 1.90357 2.05621 2.12420 2.10260 1.96015 1.93426 1.91285 1.88946 1.87880 1.88603 1.91170 1.93909 1.94011 1.89780 1.89903 1.87501 1.91389 1.93311 1.95957 1.88705 1.87858 1.88941 1.95707 1.92822 1.94201 1.89269 1.87407 1.86636 2.05674 2.05532 2.17087 2.04744 2.10299 2.13266 2.04814 2.10360 2.13131 2.09744 2.08779 2.09795 2.09670 2.08810 2.09838 2.10575 2.08902 2.08839 0.66631 -1.55923 2.97061 0.74508 -1.33591 2.72174 -0.40211 2.71647 -2.76612 0.35246 1.64640 -1.51820 -2.79084 -0.71530 -3.09244 0.02920 -2.11879 1.04249 -0.02397 3.13731 2.07828 -1.04362 -1.04432 1.07142 -3.13171 3.11966 -1.04778 1.03227 1.03899 -3.12845 -1.04840 -3.12771 1.05853 -1.02856 -1.03419 -3.13115 1.06495 1.05130 -1.04565 -3.13274 3.13559 -1.06632 1.04814 1.05691 3.13819 -1.03053 -1.02249 1.05878 -3.10994 -3.10125 -0.98774 1.08260 0.01987 2.13338 -2.07947 3.12444 -0.00269 0.00753 -3.11960 -3.12176 0.00188 -0.00483 3.11881 -0.00273 3.14058 3.12414 -0.01574 -0.00268 3.13665 -3.12601 0.01332 -0.00437 -3.13869 3.13550 0.00118 0.00717 3.14149 -3.13214 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000057 0.009904 0.002781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261991e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 5 12 5 7 30 7 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 13 14 15 31 16 32 17 33 17 34 35 1.6272 1.6284 1.9469 1.8803 1.3851 1.3187 1.0465 1.5369 1.5596 1.5489 1.559 1.52 1.1053 1.105 1.1057 1.1061 1.1035 1.1034 1.1058 1.105 1.1054 1.0996 1.1076 1.1106 1.4035 1.4037 1.4143 1.0942 1.4139 1.0946 1.4149 1.0949 1.4155 1.0949 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 4 4 6 6 6 6 18 18 19 6 6 6 21 21 22 6 6 6 24 24 25 7 7 7 27 27 28 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 5 12 5 12 12 7 4 30 30 8 9 10 9 10 10 6 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 121.9235 111.8525 108.3092 102.1539 109.9447 100.5017 120.1195 109.8682 103.9163 118.4293 108.8418 111.2451 109.2341 108.9407 109.5008 109.0578 117.8 121.7405 120.4507 112.304 110.8256 109.5916 108.2632 107.6488 108.0653 109.5265 111.0981 111.1557 108.7387 108.8099 107.4384 109.6525 110.7598 112.2649 108.1243 107.6407 108.261 112.1161 110.4656 111.2734 108.4591 107.3848 106.9359 117.8585 117.7684 124.3589 117.3203 120.4787 122.1958 117.3623 120.5123 122.1172 120.1797 119.6164 120.2038 120.1342 119.6354 120.2302 120.6427 119.6957 119.6603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 5 5 7 7 5 5 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 6 6 6 1 1 14 14 1 1 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 12 12 12 12 12 12 5 5 7 7 7 7 7 7 7 7 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 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 30 4 30 4 30 13 14 13 14 13 14 1 30 6 11 4 11 4 11 4 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 38.3195 -89.346 170.3215 42.656 -76.4249 155.9096 -23.1007 155.5863 -158.5473 20.1396 94.2919 -87.0212 -159.9481 -40.8424 -177.164 1.7549 -121.2949 59.7716 -1.2523 179.8142 119.1912 -59.7423 -59.8532 61.3742 -179.4464 178.6873 -60.0853 59.0941 59.4944 -179.2781 -60.0987 -179.1802 60.6756 -58.9108 -59.1963 -179.3404 61.0732 60.2723 -59.8718 -179.4582 179.6268 -61.123 60.0279 60.5211 179.7713 -59.0778 -58.5995 60.6508 -178.1983 -177.8097 -56.7145 61.9036 1.081 122.1762 -119.2057 179.0276 -0.1565 0.4351 -178.749 -178.8778 0.0997 -0.2841 178.6934 -0.157 179.9405 179.0121 -0.8905 -0.1453 179.7205 -179.1053 0.7605 -0.2489 -179.8304 179.6531 0.0716 0.4054 179.9871 -179.4596 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 236.2055999999999 AuxInfo=1/0/N:11,8,9,10,17,15,16,13,14,7,12,6,4,5,2,3,1/E:(2,3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SO1O1N2NCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;s13;s14;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441242 0.000000 1.451929 2.491723 0.000000 2.592691 3.017180 3.707783 0.000000 1.743174 2.612973 2.481527 1.370523 0.000000 4.978105 5.091888 6.140474 2.434463 3.734087 0.000000 3.838158 4.175361 4.819669 1.302521 2.347080 1.541732 0.000000 5.868005 5.691879 7.004081 3.468105 4.655151 1.539810 2.495705 0.000000 4.844270 4.786350 6.192252 2.728780 4.081483 1.539091 2.551581 2.505684 0.000000 6.011049 6.374703 7.057205 3.475272 4.633452 1.540049 2.497397 2.532917 2.506496 0.000000 4.612452 5.072872 5.243486 2.489114 2.908549 2.601079 1.501124 3.056791 3.936697 3.055041 0.000000 1.722633 2.604145 2.607113 3.114974 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1.520026 3.138414 3.976560 3.145941 0.000000 1.880274 2.846993 2.876840 3.406407 2.942815 5.583674 4.690565 6.771831 5.118976 6.397698 5.605480 0.000000 2.823387 3.112182 4.120266 3.679891 3.730578 5.423328 4.900229 6.626540 4.593563 6.234076 6.091250 1.403490 0.000000 2.822288 4.086348 3.140457 4.363928 3.647884 6.556131 5.554087 7.832300 6.235321 7.158713 6.243772 1.403740 2.482752 0.000000 4.136590 4.503648 5.256039 4.818036 4.913069 6.309034 5.938434 7.622030 5.372654 6.876775 7.134157 2.406658 1.414283 2.846522 0.000000 4.135860 5.217687 4.536038 5.355366 4.852461 7.298872 6.485329 8.682872 6.818923 7.719692 7.265509 2.407121 2.847369 1.413948 2.459119 0.000000 4.649967 5.382819 5.420674 5.540465 5.374322 7.184358 6.647256 8.584189 6.438185 7.585529 7.657236 2.769841 2.452382 2.452030 1.414926 1.415500 0.000000 6.463834 6.333858 7.481249 3.980772 4.962811 2.227673 2.792000 1.105293 3.513872 2.815524 2.831442 7.365419 7.388312 8.324980 8.411071 9.238886 9.272430 0.000000 5.620035 5.098117 6.806002 3.492040 4.575389 2.208836 2.782050 1.105040 2.780673 3.518090 3.474497 6.587313 6.451256 7.746607 7.565200 8.687386 8.602717 1.791177 0.000000 6.902731 6.509923 8.185104 4.422102 5.678529 2.193487 3.481373 1.105683 2.753886 2.779345 4.157915 7.528571 7.213783 8.620480 8.102218 9.366974 9.128894 1.784726 1.789252 0.000000 6.045756 5.653918 7.572284 3.826674 5.205705 2.183531 3.500448 2.750954 1.106063 2.761902 4.816211 6.096488 5.421607 7.211520 6.051917 7.684343 7.164297 3.770888 3.108384 2.511228 0.000000 4.712354 4.666073 6.233066 2.673719 3.933296 2.201714 2.816511 3.505385 1.103536 2.781427 4.267753 4.470512 3.859508 5.488433 4.463864 5.918689 5.468071 4.386884 3.803272 3.771443 1.795939 0.000000 4.482989 3.903328 6.023338 2.666431 3.946772 2.202350 2.803370 2.790281 1.103415 3.506513 4.256116 4.821320 4.274998 6.079356 5.227646 6.771239 6.403028 3.819595 2.585064 3.122583 1.796640 1.779082 0.000000 7.098222 7.177107 8.385711 4.412626 5.646278 2.193794 3.486016 2.783678 2.752511 1.105795 4.166019 7.189358 6.849588 8.007908 7.398070 8.474590 8.188739 3.153524 3.796255 2.557804 2.520443 3.103514 3.776111 0.000000 6.023543 6.455197 7.210598 3.470150 4.503221 2.207431 2.786008 3.517734 2.786061 1.105037 3.478984 5.906979 5.739057 6.527092 6.217654 6.947744 6.799378 3.837244 4.379888 3.794684 3.130705 2.579860 3.802179 1.790009 0.000000 6.684587 7.042088 7.712912 3.974691 4.930320 2.226695 2.799960 2.811460 3.514511 1.105395 2.843269 7.015862 7.030292 7.678102 7.722812 8.313939 8.328919 2.628404 3.836201 3.141951 3.777132 3.814611 4.387229 1.784806 1.791232 0.000000 5.755107 6.195806 6.453830 3.388723 3.897837 2.730224 2.185888 2.888186 4.242350 2.877548 1.099593 6.620146 7.003635 7.264306 7.989408 8.218801 8.541669 2.269414 3.457749 3.778243 4.883200 4.665843 4.667045 3.774099 3.435590 2.256950 0.000000 4.699825 5.564501 5.182708 2.796830 2.762132 3.392919 2.171272 4.142330 4.604674 3.570169 1.107555 5.436469 6.077017 5.834560 7.014520 6.809722 7.337425 3.848934 4.537197 5.108432 5.485930 4.653102 4.964262 4.656718 3.596665 3.207156 1.790809 0.000000 4.545444 5.004741 5.013833 2.842984 2.863610 3.385954 2.183773 3.532429 4.605507 4.139988 1.110591 5.792074 6.399896 6.460247 7.569458 7.621599 8.108711 3.151380 3.564216 4.616749 5.474917 4.991447 4.644397 5.100708 4.545257 3.842807 1.781088 1.782334 0.000000 2.421851 3.337840 2.765203 2.096091 1.046461 4.151421 2.652676 4.830402 4.758784 5.091372 2.616177 3.786340 4.678685 4.381455 5.900028 5.670548 6.313975 4.908785 4.639533 5.895451 5.836955 4.765441 4.555039 6.111866 5.090813 5.178323 3.699573 2.596918 2.291425 0.000000 2.926908 2.655201 4.426114 3.456900 3.789706 4.957870 4.617345 6.008635 3.967038 5.942987 5.937120 2.173715 1.094231 3.461760 2.201511 3.941048 3.457585 6.856512 5.730719 6.532753 4.739262 3.404365 3.466725 6.468159 5.612512 6.800042 6.792868 6.121903 6.201770 4.692067 0.000000 2.925685 4.396122 2.672583 4.646322 3.647110 6.952871 5.770098 8.162625 6.845574 7.550229 6.209235 2.174641 3.462339 1.094644 3.940639 2.200737 3.457348 8.531418 8.064727 9.037327 7.876912 6.184517 6.687616 8.483595 6.959220 7.932970 7.257188 5.695241 6.311273 4.160577 4.345175 0.000000 4.997977 5.101316 6.229225 5.402645 5.715531 6.555452 6.430288 7.826790 5.421935 7.082252 7.737530 3.404713 2.174726 3.941386 1.094878 3.450247 2.181623 8.701773 7.783262 8.168946 5.924507 4.513664 5.292365 7.450769 6.443466 8.018955 8.513943 7.708156 8.226752 6.722103 2.538557 5.035494 0.000000 4.996729 6.189183 5.129940 6.235399 5.624029 8.175898 7.307425 9.586780 7.786702 8.483779 7.952561 3.405187 3.942204 2.174617 3.450313 1.094863 2.182411 10.080538 9.637802 10.289578 8.649870 6.865377 7.798202 9.262934 7.653032 9.006933 8.893867 7.377681 8.312809 6.363651 5.035854 2.537454 4.353466 0.000000 5.745372 6.439017 6.477916 6.518403 6.412559 7.996584 7.563397 9.430979 7.192022 8.268053 8.581500 3.865273 3.442123 3.441616 2.176618 2.176752 1.095433 10.137868 9.505781 9.906033 7.821394 6.169713 7.229279 8.796974 7.413974 9.032872 9.419770 8.227294 9.095723 7.362239 4.364514 4.363908 2.508411 2.508827 0.000000 0.6157168 0.2435609 0.2089301 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9075 LenP2D= 28596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.10D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.11430095359 -1123.98417300028 0.130127953302 -1124.53051549532 -0.546342495032 -1124.56554255688 -0.035027061566 -1124.75396658445 -0.188424027572 -1124.77721387377 -0.023247289311 -1124.78149470507 -0.004280831308 -1124.78185603960 -0.000361334528 -1124.78190287988 -0.000046840277 -1124.78190629494 -0.000003415058 -1124.78187334331 0.000032951629 -1124.78187352324 -0.000000179930 -1124.78187357879 -0.000000055551 -1124.78187378734 -0.000000208545 -1124.78187381175 -0.000000024413 -1124.78187381238 -0.000000000628 -1124.78187381248 -0.000000000103 -1124.78187381247 0.000000000007 -1124.78187381249 -0.000000000016 -1124.78187381 19 1.121962997044e+03 -5.456646380842e+03 1.800908271957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89824986e-01 1.69524357e+00 9.73128005e-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 16 8 8 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 0.040142653 0.078087701 0.067206526 0.041311863 -0.036117930 -0.184224037 -0.093173839 -0.118747839 0.098846728 -0.002188639 0.010398405 -0.005223612 0.040226188 0.010788230 0.016974811 -0.006097503 -0.001803680 -0.001408972 0.007855518 0.010036204 -0.006519050 0.003053557 -0.001373947 -0.003069990 -0.005158610 -0.002587094 -0.000851917 0.001313081 0.002642237 0.002765021 0.001342607 -0.004513849 0.006714297 -0.022732204 0.056326565 0.005197135 0.013868483 -0.000837585 -0.013235558 -0.004495014 -0.015089675 0.011977988 0.002460246 0.003807554 -0.004540197 -0.005259403 0.001546047 0.003323981 -0.005583327 0.010133742 0.001550164 0.004844382 -0.003442837 0.004600543 -0.002767498 -0.003344822 -0.004035473 0.003351351 0.005977045 -0.002292849 0.006840782 0.005117497 -0.001690520 -0.004012978 0.001710889 0.003396257 -0.001414165 -0.003653000 -0.002915190 0.003810079 0.004650296 -0.004039489 -0.005553748 0.002233619 0.002504895 0.004745378 -0.003073511 0.004515890 0.000272296 0.000899000 -0.000966736 -0.003211050 -0.001437289 0.005374147 -0.001003853 -0.006932358 -0.000766782 -0.010040311 -0.005051891 0.000708294 -0.001352078 -0.001233495 0.000965762 0.001515835 -0.000635681 -0.001144037 0.001695724 0.002630277 -0.002528690 -0.003036640 -0.000149882 0.002550324 -0.001569163 0.003041057 0.000280336 0.184224037 0.029222343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1124.85554887823 -1124.85557950688 -0.000030628653 -1124.85557326830 0.000006238579 -1124.85558022835 -0.000006960042 -1124.85558049176 -0.000000263410 -1124.85558052024 -0.000000028485 -1124.85558052578 -0.000000005536 -1124.85558052605 -0.000000000274 -1124.85558052604 0.000000000014 -1124.85558052605 -0.000000000011 -1124.85558053 10 1.120166109017e+03 -5.341890998797e+03 1.745101929020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|19 H 1S|2S|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 0.74108 1.22729 0.97868 1.00413 1.15237 0.58783 1.79730 1.79717 1.79566 0.20979 0.20884 0.20860 0.69523 0.70476 0.69006 0.49104 0.43453 0.31909 1.13288 0.85888 0.98226 1.01646 1.17907 1.23979 0.83488 0.47838 0.50207 0.29209 1.13287 0.85888 0.98064 1.01604 1.12675 1.01035 1.12158 0.45448 0.38657 0.45357 1.15982 0.83021 0.89194 0.75720 0.93770 0.95461 0.99984 0.02686 0.16207 0.24902 1.15979 0.83048 0.86279 0.91036 0.93613 0.96812 0.99311 0.23595 0.19866 0.40450 1.17440 0.81398 0.72885 0.49454 0.85753 0.84664 0.85652 0.00480 0.02235 0.00690 1.17449 0.81404 0.76757 0.37785 0.84493 0.84226 0.83172 -0.04333 0.13318 0.15531 1.17428 0.81427 0.72536 0.70058 0.87933 0.91016 0.90765 0.17518 0.20010 0.20585 1.17426 0.81424 0.72605 0.70586 0.91144 0.90255 0.88869 0.16941 0.21734 0.19345 1.17428 0.81427 0.72541 0.69956 0.91423 0.88996 0.89261 0.22865 0.18175 0.17109 1.17418 0.81433 0.72229 0.71579 0.93528 0.90358 0.89933 0.25247 0.18893 0.18309 1.17446 0.81390 0.75437 0.56385 0.84401 0.81065 0.91453 0.11943 -0.01842 0.03773 1.17440 0.81406 0.75848 0.54008 0.84548 0.87927 0.88439 0.18681 -0.02970 0.17946 1.17440 0.81407 0.75708 0.54330 0.81830 0.92721 0.86571 0.09609 0.12348 0.13206 1.17442 0.81416 0.75806 0.52132 0.82437 0.90434 0.87312 0.10333 0.11426 0.12007 1.17442 0.81416 0.75820 0.52047 0.84049 0.88303 0.87769 0.19145 -0.01855 0.16117 1.17444 0.81417 0.75981 0.52718 0.82936 0.91333 0.85286 0.15769 0.12993 0.05845 0.51298 0.28066 0.51014 0.25905 0.50994 0.27277 0.51122 0.29110 0.51006 0.26710 0.50918 0.25801 0.51003 0.27277 0.51041 0.26265 0.51290 0.28132 0.51087 0.24654 0.50315 0.24173 0.50458 0.26323 0.48651 0.21233 0.50610 0.20868 0.50686 0.20800 0.51403 0.24436 0.51402 0.24470 0.51458 0.24852 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 S O O 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 0.956557 -0.516759 -0.541739 0.030732 -0.499896 0.193503 0.101970 -0.692788 -0.703287 -0.691814 -0.789268 -0.014511 -0.232727 -0.251695 -0.207444 -0.202523 -0.217232 0.206355 0.230808 0.217291 0.197686 0.222836 0.232815 0.217201 0.226937 0.205784 0.242592 0.255114 0.232190 0.301163 0.285218 0.285142 0.241615 0.241274 0.236900 0.00000 9.04591229e-01 1.67361180e+00 1.04462566e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2992 4.2539 2.6552 5.5165 -94.4725 -112.9557 -112.0025 -16.5293 -1.5776 -7.3073 12.0044 -6.4788 -5.5256 -16.5293 -1.5776 -7.3073 -6.0284 53.6675 6.1762 8.8331 42.6495 27.9335 -4.8060 14.4559 -1.3680 -6.8338 -4953.1374 -1648.8099 -780.5697 -72.9840 -130.5325 -125.5989 12.0842 -50.6812 8.9553 -1076.9072 -935.1987 -407.1869 14.1184 2.7942 -8.1859 0 -1124.8555805 6.56E-9 1.109E-4 8.9250098,-4.8168486,-4.1081612,-12.2891381,-1.172897,-5.4328308 C01 [X(C12H18N2O2S1)] 0.9045912 1.6736118 1.0446257 @ -0.000008627 -0.000301521 0.000078800 -0.000031960 0.000048648 0.000100357 0.000064214 0.000146099 -0.000073996 0.000116134 -0.000401195 0.000454606 0.000121360 0.000611046 -0.000257290 0.000073759 0.000151939 -0.000014825 -0.000267969 0.000091822 -0.000295370 -0.000052397 0.000002173 0.000038027 0.000033990 -0.000109404 0.000081718 -0.000006653 -0.000038747 -0.000079541 -0.000076780 0.000032493 0.000005078 -0.000028708 0.000032088 0.000012739 0.000073263 -0.000056871 -0.000012683 0.000039891 -0.000074440 0.000019236 -0.000004817 0.000040599 -0.000046640 -0.000039531 -0.000001302 0.000022461 0.000000622 -0.000005942 0.000001028 0.000024772 -0.000020935 0.000014482 -0.000011267 -0.000021801 -0.000029225 0.000017563 0.000012712 -0.000015351 0.000004765 0.000005926 -0.000005338 -0.000050858 0.000022952 0.000006519 -0.000020972 -0.000021051 -0.000036852 0.000003514 0.000019485 -0.000004003 -0.000021569 0.000029985 0.000013639 0.000025849 0.000027207 0.000016509 0.000018704 -0.000017961 0.000023282 0.000012683 -0.000008978 0.000025858 0.000002455 -0.000035530 0.000008276 0.000020914 -0.000185696 -0.000060073 -0.000014830 0.000009272 -0.000007016 0.000004161 0.000005363 0.000011610 -0.000004785 -0.000003347 -0.000005069 -0.000006131 0.000000763 0.000004084 -0.000010760 0.000014151 0.000004958 236.2055999999999 AuxInfo=1/0/N:11,8,9,10,17,15,16,13,14,7,12,6,4,5,2,3,1/E:(2,3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SO1O1N2NCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;s13;s14;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000277902 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:11,8,9,10,17,15,16,13,14,7,12,6,4,5,2,3,1/E:(2,3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SO1O1N2NCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;s13;s14;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6956.inp" -scrdir="/scratch/" chk=000277902-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277902 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 32 16 16 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 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 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 (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| 0.000609 0.000123 0.065948 0.028895 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.846202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.7673285882 214 492 214 68 68 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 35 35 35 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 0 236.2055999999999 AuxInfo=1/0/N:11,8,9,10,17,15,16,13,14,7,12,6,4,5,2,3,1/E:(2,3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SO1O1N2NCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;s13;s14;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627167 0.000000 1.628449 2.846372 0.000000 2.746209 3.167158 3.992454 0.000000 1.946873 2.965854 2.788752 1.385079 0.000000 5.130220 5.124447 6.411643 2.447736 3.740711 0.000000 3.989113 4.307094 5.075156 1.318670 2.343159 1.536911 0.000000 5.999769 5.715763 7.196988 3.518566 4.691609 1.559615 2.518478 0.000000 4.981719 4.708916 6.485879 2.727455 4.102747 1.548926 2.546860 2.529785 0.000000 6.225236 6.465320 7.425252 3.508131 4.653794 1.558975 2.524108 2.546783 2.531108 0.000000 4.686159 5.233655 5.360199 2.481593 2.815203 2.653389 1.520026 3.138414 3.976559 3.145942 0.000000 1.880273 2.846992 2.876840 3.406406 2.942814 5.583673 4.690565 6.771831 5.118976 6.397698 5.605480 0.000000 2.823388 3.112183 4.120267 3.679891 3.730578 5.423328 4.900229 6.626540 4.593563 6.234075 6.091250 1.403490 0.000000 2.822289 4.086348 3.140457 4.363928 3.647884 6.556131 5.554087 7.832301 6.235321 7.158713 6.243772 1.403741 2.482753 0.000000 4.136591 4.503649 5.256040 4.818036 4.913070 6.309034 5.938435 7.622030 5.372655 6.876776 7.134157 2.406659 1.414283 2.846523 0.000000 4.135861 5.217687 4.536038 5.355366 4.852461 7.298872 6.485330 8.682873 6.818923 7.719692 7.265510 2.407122 2.847369 1.413948 2.459119 0.000000 4.649967 5.382820 5.420675 5.540465 5.374322 7.184358 6.647256 8.584189 6.438186 7.585529 7.657236 2.769842 2.452382 2.452030 1.414926 1.415500 0.000000 6.463834 6.333858 7.481248 3.980772 4.962811 2.227672 2.791999 1.105293 3.513871 2.815524 2.831442 7.365418 7.388312 8.324980 8.411071 9.238886 9.272430 0.000000 5.620035 5.098117 6.806002 3.492040 4.575390 2.208837 2.782051 1.105040 2.780672 3.518091 3.474498 6.587313 6.451255 7.746607 7.565201 8.687386 8.602718 1.791177 0.000000 6.902731 6.509923 8.185103 4.422102 5.678529 2.193486 3.481372 1.105683 2.753885 2.779345 4.157915 7.528570 7.213782 8.620480 8.102218 9.366974 9.128893 1.784726 1.789253 0.000000 6.045756 5.653919 7.572284 3.826674 5.205705 2.183531 3.500448 2.750954 1.106063 2.761902 4.816210 6.096488 5.421607 7.211521 6.051917 7.684343 7.164297 3.770888 3.108384 2.511227 0.000000 4.712354 4.666074 6.233067 2.673718 3.933297 2.201713 2.816511 3.505385 1.103536 2.781427 4.267753 4.470512 3.859508 5.488434 4.463865 5.918689 5.468071 4.386883 3.803272 3.771442 1.795939 0.000000 4.482989 3.903328 6.023338 2.666431 3.946772 2.202350 2.803370 2.790281 1.103415 3.506513 4.256116 4.821319 4.274997 6.079356 5.227646 6.771238 6.403028 3.819595 2.585064 3.122583 1.796640 1.779081 0.000000 7.098222 7.177107 8.385710 4.412626 5.646278 2.193794 3.486016 2.783677 2.752511 1.105794 4.166019 7.189358 6.849587 8.007908 7.398070 8.474590 8.188738 3.153523 3.796255 2.557803 2.520442 3.103513 3.776111 0.000000 6.023543 6.455197 7.210598 3.470150 4.503221 2.207431 2.786008 3.517734 2.786061 1.105036 3.478984 5.906979 5.739057 6.527092 6.217654 6.947744 6.799378 3.837243 4.379888 3.794683 3.130704 2.579860 3.802178 1.790009 0.000000 6.684587 7.042088 7.712912 3.974691 4.930320 2.226695 2.799959 2.811460 3.514510 1.105396 2.843269 7.015861 7.030291 7.678102 7.722812 8.313939 8.328919 2.628404 3.836201 3.141950 3.777132 3.814610 4.387229 1.784806 1.791232 0.000000 5.755107 6.195807 6.453830 3.388723 3.897837 2.730224 2.185888 2.888186 4.242350 2.877549 1.099593 6.620146 7.003635 7.264306 7.989408 8.218801 8.541669 2.269413 3.457750 3.778243 4.883200 4.665843 4.667045 3.774098 3.435590 2.256950 0.000000 4.699824 5.564501 5.182707 2.796830 2.762132 3.392919 2.171271 4.142330 4.604674 3.570170 1.107554 5.436468 6.077017 5.834560 7.014521 6.809723 7.337425 3.848933 4.537198 5.108432 5.485930 4.653102 4.964262 4.656718 3.596665 3.207156 1.790808 0.000000 4.545444 5.004742 5.013833 2.842984 2.863610 3.385954 2.183772 3.532429 4.605507 4.139988 1.110591 5.792074 6.399896 6.460247 7.569458 7.621600 8.108712 3.151380 3.564217 4.616749 5.474917 4.991447 4.644397 5.100708 4.545258 3.842807 1.781088 1.782334 0.000000 2.421851 3.337840 2.765203 2.096092 1.046461 4.151421 2.652676 4.830402 4.758784 5.091373 2.616177 3.786339 4.678685 4.381455 5.900028 5.670548 6.313975 4.908785 4.639534 5.895451 5.836956 4.765442 4.555039 6.111866 5.090814 5.178324 3.699574 2.596918 2.291426 0.000000 2.926908 2.655201 4.426114 3.456900 3.789706 4.957870 4.617346 6.008635 3.967038 5.942987 5.937121 2.173715 1.094231 3.461760 2.201511 3.941047 3.457585 6.856512 5.730719 6.532753 4.739262 3.404366 3.466724 6.468158 5.612512 6.800042 6.792869 6.121904 6.201771 4.692068 0.000000 2.925685 4.396123 2.672584 4.646323 3.647110 6.952871 5.770098 8.162625 6.845574 7.550230 6.209235 2.174642 3.462340 1.094644 3.940640 2.200737 3.457348 8.531417 8.064728 9.037327 7.876912 6.184517 6.687616 8.483594 6.959220 7.932969 7.257188 5.695241 6.311273 4.160577 4.345176 0.000000 4.997977 5.101316 6.229225 5.402645 5.715531 6.555452 6.430288 7.826790 5.421935 7.082252 7.737529 3.404714 2.174726 3.941386 1.094878 3.450247 2.181624 8.701772 7.783261 8.168945 5.924507 4.513664 5.292364 7.450769 6.443465 8.018954 8.513942 7.708156 8.226752 6.722103 2.538557 5.035494 0.000000 4.996729 6.189184 5.129941 6.235399 5.624028 8.175898 7.307424 9.586780 7.786702 8.483779 7.952560 3.405188 3.942205 2.174616 3.450313 1.094863 2.182411 10.080537 9.637802 10.289578 8.649870 6.865377 7.798201 9.262934 7.653032 9.006933 8.893866 7.377681 8.312809 6.363651 5.035854 2.537453 4.353466 0.000000 5.745372 6.439018 6.477917 6.518402 6.412559 7.996584 7.563396 9.430979 7.192022 8.268053 8.581499 3.865274 3.442123 3.441617 2.176618 2.176752 1.095433 10.137867 9.505781 9.906032 7.821394 6.169713 7.229279 8.796974 7.413973 9.032872 9.419769 8.227294 9.095723 7.362239 4.364513 4.363908 2.508411 2.508828 0.000000 C12H18N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:11,8,9,10,17,15,16,13,14,7,12,6,4,5,2,3,1/E:(2,3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1,16.1/rA:35SO1O1N2NCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;s13;s14;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6157167 0.2435609 0.2089301 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= 10153 NPrTT= 50496 LenC2= 9075 LenP2D= 28596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.10D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.15647072382 -1123.62110244062 0.535368283206 -1124.13961811283 -0.518515672219 -1124.36630530764 -0.226687194810 -1124.67942150930 -0.313116201657 -1124.75667649548 -0.077254986175 -1124.84555769986 -0.088881204387 -1124.85187985319 -0.006322153323 -1124.85516389542 -0.003284042230 -1124.85557569355 -0.000411798139 -1124.85561868357 -0.000042990019 -1124.85562679007 -0.000008106498 -1124.85554068054 0.000086109530 -1124.85553934874 0.000001331803 -1124.85554098466 -0.000001635920 -1124.85554109066 -0.000000106004 -1124.85554120196 -0.000000111299 -1124.85554122599 -0.000000024024 -1124.85554122674 -0.000000000754 -1124.85554122685 -0.000000000115 -1124.85554122684 0.000000000015 -1124.85554122689 -0.000000000051 -1124.85554123 22 1.120166430253e+03 -5.341891253761e+03 1.745101953694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605937. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 4.39D+02 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 2.56D+02 3.00D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 6.53D-01 1.61D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 3.02D-04 1.81D-03. 65 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 3.63D-08 2.54D-05. 6 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 3.47D-12 2.50D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 8.31D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.312 5.523 179.137 -10.481 9.430 146.853 378.973 -21.505 353.143 -35.659 35.093 336.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2279.700S 2018-03-26T00:24:11.000+02:00 -88.29147 -18.76708 -18.76563 -14.06152 -14.03696 -9.96223 -9.95379 -9.93691 -9.93618 -9.93240 -9.93210 -9.93178 -9.92776 -9.91189 -9.89103 -9.89064 -9.87753 -7.88321 -5.90317 -5.90125 -5.90024 -0.97432 -0.92599 -0.87955 -0.80744 -0.77706 -0.72456 -0.71171 -0.70328 -0.66932 -0.63167 -0.62254 -0.61136 -0.57395 -0.56278 -0.54565 -0.50742 -0.49302 -0.45620 -0.43827 -0.43328 -0.43138 -0.41452 -0.41270 -0.40756 -0.40187 -0.39154 -0.38895 -0.38353 -0.36194 -0.35210 -0.34405 -0.34378 -0.33617 -0.33259 -0.32975 -0.31990 -0.30518 -0.29371 -0.29007 -0.26435 -0.25637 -0.25262 -0.24763 -0.24194 -0.23950 -0.22848 -0.20577 -0.10098 -0.07835 -0.06178 -0.04066 -0.02392 0.00432 0.01876 0.04952 0.07420 0.07869 0.09478 0.10170 0.11048 0.11249 0.11342 0.11828 0.12574 0.13014 0.13467 0.14162 0.14276 0.14793 0.15395 0.16622 0.16747 0.17363 0.18115 0.18647 0.20015 0.20283 0.20773 0.21075 0.22711 0.23171 0.24394 0.25098 0.25750 0.26107 0.26694 0.28473 0.29146 0.30397 0.30735 0.31057 0.31703 0.32686 0.33193 0.33748 0.34820 0.35640 0.36382 0.36990 0.37747 0.38297 0.38534 0.38833 0.39854 0.40318 0.40803 0.41804 0.42947 0.43632 0.44625 0.45263 0.46828 0.46943 0.47958 0.48506 0.50762 0.51366 0.52717 0.54393 0.57241 0.57518 0.58005 0.60307 0.61536 0.63134 0.63883 0.64301 0.64961 0.67258 0.69164 0.71764 0.72715 0.75221 0.77047 0.78279 0.81410 0.82985 0.84275 0.88735 0.88856 0.88935 0.92055 0.93119 0.94719 0.95559 0.96938 0.98694 1.00010 1.02809 1.02973 1.04390 1.06306 1.06765 1.08776 1.10314 1.11316 1.13446 1.14648 1.15716 1.16489 1.17314 1.21823 1.24651 1.27736 1.28158 1.31248 1.32393 1.37547 1.41798 1.46916 1.47107 1.56367 5.07648 5.08320 5.14289 7.39846 22.25827 22.43907 22.50812 22.53147 22.58378 22.61281 22.62224 22.62496 22.64780 22.65374 22.69111 22.74998 31.40311 31.51394 41.43036 41.44548 191.63869 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 S O O 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 0.956496 -0.516781 -0.541715 0.030720 -0.499864 0.194099 0.101863 -0.692672 -0.703392 -0.691980 -0.789302 -0.014585 -0.232539 -0.251719 -0.207459 -0.202561 -0.217202 0.206306 0.230747 0.217229 0.197683 0.222798 0.232794 0.217190 0.226923 0.205777 0.242587 0.255109 0.232184 0.301149 0.285194 0.285124 0.241624 0.241287 0.236887 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 S O O N N C C C C C C C C C C C C 0.956496 -0.516781 -0.541715 0.030720 -0.198715 0.194099 0.101863 -0.038390 -0.050118 -0.042090 -0.059422 -0.014585 0.052655 0.033405 0.034165 0.038726 0.019685 0.00000 -8.93504332e-01 1.59060661e+00 -1.17556434e+00 2.26312415e+02 5.52346077e+00 1.79137259e+02 -1.04813192e+01 9.42968278e+00 1.46852881e+02 -11.9153 -3.6340 -0.0011 -0.0002 0.0020 5.5339 16.0853 23.6514 29.1587 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5378 23.1015 29.1415 54.4499 68.8521 111.0618 112.7484 143.8130 154.7465 162.6539 176.9717 198.7707 238.4778 242.9391 247.8992 270.1239 273.0357 319.9508 337.4502 345.3284 358.7522 384.5662 392.5445 404.9949 423.6221 440.8175 493.5088 501.9989 548.4019 572.7491 602.3332 654.1411 665.8571 690.4021 761.6963 795.8593 810.1007 845.4786 851.5573 920.1478 932.6701 935.4096 943.4571 947.0371 951.2454 978.8048 984.7054 998.1901 1004.6086 1006.8619 1009.6216 1030.5262 1049.8775 1054.8846 1078.8902 1147.8736 1173.2963 1179.1561 1202.7325 1224.6499 1279.8614 1303.9900 1305.3586 1371.2582 1376.6224 1384.9368 1386.7973 1406.0115 1437.1540 1450.7303 1453.9440 1460.1074 1463.1963 1464.4490 1468.3322 1480.7930 1483.0191 1497.1268 1573.9924 1578.8748 1605.1640 2956.7388 2974.8198 2977.6858 2987.3261 3030.6478 3069.9952 3073.9606 3077.3838 3080.8572 3085.1846 3096.9590 3116.9881 3137.3365 3149.3940 3159.3460 3168.9536 3176.7688 3222.4354 4.2109 3.2257 3.8355 4.0113 4.8217 2.4433 1.6444 6.8659 3.9037 1.4535 5.4241 2.2437 1.1298 2.6238 2.6966 2.0941 1.5133 4.4623 3.0742 2.8531 3.3288 4.1360 4.0724 2.8209 4.5258 4.2707 4.1364 4.0165 2.6649 3.1662 6.4755 4.7089 3.6609 2.3241 1.4459 2.5129 10.1304 2.2192 1.2518 1.7257 1.6323 1.4134 3.1532 1.2250 3.5126 5.9563 1.3958 1.4396 1.3663 1.7943 3.4696 1.5388 2.1086 2.1536 1.5585 2.3907 1.0558 1.1244 2.8269 3.2289 1.4440 2.4443 1.2951 1.1845 1.2206 8.1609 1.1969 1.2025 2.2610 1.0491 2.0261 1.0649 1.0488 1.0487 1.0510 1.0506 1.0567 1.0863 9.3173 5.8607 6.9543 1.0434 1.0344 1.0348 1.0361 1.0930 1.0998 1.0994 1.1009 1.0998 1.0992 1.0995 1.0949 1.0859 1.0889 1.0932 1.0969 1.1010 1.0738 0.0006 0.0010 0.0019 0.0070 0.0135 0.0178 0.0123 0.0837 0.0551 0.0227 0.1001 0.0522 0.0379 0.0912 0.0976 0.0900 0.0665 0.2691 0.2063 0.2005 0.2524 0.3604 0.3697 0.2726 0.4785 0.4889 0.5936 0.5963 0.4722 0.6120 1.3842 1.1872 0.9563 0.6527 0.4943 0.9378 3.9170 0.9346 0.5348 0.8608 0.8366 0.7286 1.6537 0.6473 1.8727 3.3622 0.7974 0.8451 0.8124 1.0717 2.0837 0.9629 1.3694 1.4120 1.0689 1.8559 0.8563 0.9211 2.4093 2.8532 1.3936 2.4488 1.3002 1.3122 1.3628 9.2225 1.3562 1.4005 2.7514 1.3009 2.5236 1.3377 1.3229 1.3251 1.3351 1.3573 1.3693 1.4346 13.6002 8.6079 10.5570 5.3746 5.3936 5.4058 5.4478 5.9149 6.1070 6.1208 6.1425 6.1504 6.1644 6.2134 6.2675 6.2973 6.3637 6.4291 6.4898 6.5466 6.5698 1.3193 0.7876 0.1853 0.6944 1.0872 1.2650 1.8739 1.2727 1.3447 0.9502 7.5669 6.8429 0.7502 6.8354 2.1642 2.2228 0.4829 8.9133 9.7227 3.7448 16.7522 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