Gaussian 09 GINC-KIMIK2062 CBGUSER 000104398 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.7162999999998 1 1 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13519.inp" -scrdir="/scratch/" chk=000104398.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104398 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 19 18 13 14 4 5 6 12 34 8 11 13 9 20 21 10 22 23 12 24 25 14 15 26 27 16 17 18 28 29 30 31 19 32 19 33 1.7232 1.7097 1.7271 1.6312 1.4517 1.4518 1.7647 0.986 1.4595 1.369 1.3078 1.5271 1.0958 1.097 1.5289 1.097 1.0963 1.5213 1.0968 1.0966 1.3894 1.4021 1.0946 1.095 1.4722 1.4019 1.3982 1.0853 1.0954 1.0946 1.0937 1.3994 1.0853 1.3946 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 6 3 8 8 11 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 12 12 24 7 7 14 3 3 3 10 10 26 2 2 7 2 2 11 11 11 18 13 13 13 29 29 30 14 14 19 1 1 15 17 17 18 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 14 5 6 12 6 12 12 34 11 13 13 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 14 15 15 10 26 27 26 27 27 7 16 16 11 17 17 18 28 28 29 30 31 30 31 31 19 32 32 15 19 19 18 33 33 91.973 108.7433 108.7167 97.4883 121.4998 108.9317 108.7942 115.4937 122.6126 121.3749 116.0125 112.6975 109.9543 109.506 110.4734 109.7065 104.156 112.7321 109.1044 109.8006 109.4749 109.3765 106.1371 111.2203 109.5548 109.4605 109.8892 109.9317 106.6763 112.2746 126.8127 120.9128 111.347 107.6293 107.4408 111.2008 110.1516 108.9462 110.8435 122.5002 126.6562 108.8964 129.9615 121.142 118.1442 122.0443 119.8094 112.0265 110.6129 111.3028 107.235 106.9727 108.5002 117.8377 121.4654 120.6969 119.4997 119.6776 120.8227 121.1407 118.5011 120.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 5 6 12 4 4 4 5 5 5 6 6 6 11 11 11 13 13 13 8 8 13 13 8 8 11 11 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 15 15 7 7 14 14 2 2 2 7 7 7 2 2 11 11 11 11 28 28 14 14 32 32 1 1 15 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 13 14 14 4 4 4 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 16 11 17 34 34 34 10 26 27 10 26 27 10 26 27 9 20 21 9 20 21 14 15 14 15 2 16 2 16 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 3 26 27 3 26 27 3 26 27 2 17 2 17 18 28 18 28 29 30 31 29 30 31 19 32 19 32 1 19 1 19 18 33 18 33 17 33 17 33 0.0034 179.8936 -0.0058 179.9969 41.3371 175.5662 -71.6274 172.8134 -65.0725 52.1168 60.0012 -177.8847 -60.6954 -74.4429 47.6712 164.8605 90.0009 -33.7239 -147.5923 -89.9409 146.3342 32.4659 -179.9494 0.0484 -0.0046 179.9932 179.9455 0.061 0.0 -179.8845 177.4486 -60.7041 55.2291 -59.1144 62.7329 178.6661 55.1546 177.0019 -67.0649 178.4539 -59.8643 56.7822 56.8162 178.4979 -64.8555 -59.0883 62.5935 179.2401 179.1833 59.1588 -61.7253 57.6965 -62.328 176.7879 -59.42 -179.4445 59.6715 0.0068 -179.9956 -179.9911 0.0065 179.9903 -0.5464 -0.0121 179.4513 -6.3145 113.2663 -126.0337 173.5575 -66.8616 53.8384 179.9938 -0.0036 -0.0032 179.9994 -179.892 0.0148 0.6323 -179.4609 0.006 179.9791 -179.9966 -0.0235 179.8946 -0.078 -0.0121 -179.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 12246 NPrTT= 59781 LenC2= 9997 LenP2D= 30786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.98D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00260 0.00377 0.00392 0.00486 0.00860 0.01076 0.01776 0.01836 0.01964 0.02064 0.02078 0.02087 0.02112 0.02117 0.02127 0.02139 0.02290 0.02981 0.03762 0.03844 0.04279 0.04328 0.04535 0.04924 0.04935 0.05395 0.06909 0.07365 0.07473 0.07861 0.08005 0.08172 0.08209 0.09687 0.10949 0.11611 0.11881 0.12022 0.12884 0.14877 0.15805 0.15989 0.16000 0.16001 0.16013 0.16079 0.16245 0.19079 0.21705 0.21924 0.22109 0.22409 0.22488 0.23026 0.24221 0.24607 0.24899 0.24998 0.25003 0.25203 0.25301 0.25601 0.29653 0.29807 0.30578 0.30767 0.32705 0.33713 0.34025 0.34046 0.34060 0.34097 0.34169 0.34194 0.34227 0.34283 0.34366 0.34435 0.34840 0.35122 0.35359 0.35417 0.35968 0.37361 0.41174 0.41753 0.45447 0.45534 0.46060 0.48270 0.49214 0.50206 0.63406 0.67098 0.89670 RFO step: Lambda=-5.37958627D-08. 1 2 3 0.00115715 0.00000133 0.00000000 0.00000131 0.00000006 0.00000006 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 A62 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 3.40029 3.35776 3.42779 3.49340 3.05493 3.05728 3.63660 1.89063 2.82852 2.69385 2.56153 2.92542 2.08626 2.08206 2.92746 2.09012 2.09229 2.89384 2.09300 2.09331 2.68411 2.66747 2.08040 2.07992 2.82181 2.65979 2.65689 2.06447 2.08018 2.09201 2.08833 2.66258 2.06579 2.68324 2.06593 1.56620 1.93736 1.93948 1.61454 2.09420 1.92297 1.89479 1.90756 2.12380 2.15152 2.00732 1.96161 1.87422 1.88725 1.94070 1.92688 1.86963 1.91400 1.92351 1.91398 1.92415 1.91941 1.86837 1.93810 1.91942 1.91884 1.90221 1.91243 1.87157 1.95561 2.21652 2.11098 1.88332 1.80193 1.80713 1.99383 2.00874 1.94499 1.96712 2.12575 2.19023 1.92852 2.23294 2.12171 2.04119 2.13998 2.10201 1.93531 1.93986 1.94912 1.87474 1.87980 1.88197 2.05748 2.12711 2.09858 2.07134 2.07307 2.13878 2.09622 2.09710 2.08987 0.00044 -3.12734 -0.00290 3.13458 -1.07845 1.29947 -3.04624 -2.90346 -0.78669 1.24296 1.39926 -2.76715 -0.73750 -0.92635 1.19043 -3.06311 1.38768 -0.75203 -2.76416 -1.71682 2.42664 0.41451 -3.11188 0.04310 -0.00450 -3.13270 3.10897 -0.04704 0.00220 3.12937 3.13781 -1.02407 1.02845 -1.04362 1.07768 3.13020 1.02910 -3.13278 -1.08026 -3.13015 -1.02324 1.03367 1.03211 3.13902 -1.08725 -1.02408 1.08283 3.13974 3.08344 1.09074 -1.19219 0.96639 -1.02630 2.97395 -1.07664 -3.06933 0.93092 0.00461 -3.13317 3.13373 -0.00405 3.12994 -0.00667 0.00282 -3.13378 -0.11508 1.96900 -2.21170 3.04217 -1.15694 0.94555 -3.13531 0.00380 0.00176 3.14087 -3.14037 0.00050 -0.00365 3.13722 0.00154 3.14089 -3.13761 0.00174 3.13814 -0.00122 -0.00273 3.14110 -0.00001 0.00001 -0.00001 0.00006 -0.00015 0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00006 -0.00011 0.00047 -0.00025 0.00002 -0.00027 0.00001 -0.00006 -0.00004 0.00011 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00010 0.00003 -0.00001 0.00013 -0.00005 0.00002 0.00001 0.00003 0.00000 0.00004 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00005 0.00001 0.00004 0.00016 -0.00018 0.00021 0.00011 -0.00054 0.00024 -0.00018 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00009 -0.00001 0.00007 0.00005 -0.00004 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00021 -0.00004 -0.00007 -0.00014 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00008 -0.00008 0.00009 -0.00006 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00005 -0.00011 0.00005 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 -0.00007 -0.00247 -0.00233 -0.00201 -0.00272 -0.00267 -0.00255 -0.00287 -0.00281 -0.00270 -0.00278 -0.00273 -0.00262 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00005 0.00007 0.00005 0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00002 -0.00003 0.00048 0.00047 0.00055 0.00046 0.00045 0.00053 0.00049 0.00048 0.00056 0.00004 -0.00021 -0.00006 0.00009 -0.00016 -0.00001 0.00004 -0.00020 -0.00006 0.00004 0.00007 -0.00001 0.00003 -0.00007 -0.00013 -0.00002 -0.00008 0.00037 0.00040 0.00039 0.00031 0.00034 0.00033 0.00002 0.00008 -0.00002 0.00004 0.00002 0.00000 0.00008 0.00006 0.00001 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00005 0.00001 0.00006 -0.00009 0.00000 0.00000 0.00001 0.00004 0.00003 0.00001 0.00006 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00008 0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00008 -0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00009 0.00002 -0.00006 0.00005 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00010 -0.00007 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00003 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0.00011 0.00010 0.00002 0.00003 0.00006 0.00007 0.00002 0.00007 -0.00003 0.00002 0.00016 0.00016 0.00019 0.00025 0.00025 0.00028 0.00024 0.00024 0.00027 0.00049 0.00045 0.00050 0.00046 0.00042 0.00047 0.00047 0.00044 0.00049 -0.00054 -0.00078 -0.00067 -0.00044 -0.00069 -0.00057 -0.00049 -0.00073 -0.00062 -0.00007 -0.00002 -0.00008 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00084 0.00086 0.00086 0.00079 0.00081 0.00081 0.00012 0.00003 0.00007 -0.00003 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00008 0.00005 0.00001 0.00000 0.00004 -0.00002 0.00002 3.40016 3.35775 3.42769 3.49393 3.05459 3.05731 3.63633 1.89064 2.82849 2.69384 2.56165 2.92546 2.08628 2.08205 2.92745 2.09012 2.09229 2.89394 2.09304 2.09329 2.68417 2.66745 2.08040 2.07993 2.82180 2.65979 2.65691 2.06448 2.08018 2.09201 2.08835 2.66256 2.06579 2.68328 2.06593 1.56622 1.93760 1.93928 1.61472 2.09427 1.92244 1.89504 1.90736 2.12386 2.15149 2.00730 1.96166 1.87426 1.88719 1.94071 1.92683 1.86965 1.91398 1.92354 1.91398 1.92414 1.91939 1.86837 1.93811 1.91934 1.91889 1.90222 1.91238 1.87162 1.95559 2.21651 2.11100 1.88330 1.80214 1.80707 1.99383 2.00867 1.94496 1.96711 2.12581 2.19018 1.92855 2.23298 2.12165 2.04124 2.13994 2.10200 1.93530 1.93988 1.94909 1.87475 1.87981 1.88197 2.05753 2.12711 2.09854 2.07138 2.07310 2.13870 2.09625 2.09708 2.08984 0.00042 -3.12740 -0.00285 3.13458 -1.08094 1.29712 -3.04827 -2.90649 -0.78962 1.24006 1.39601 -2.77030 -0.74062 -0.92947 1.18741 -3.06610 1.38791 -0.75187 -2.76401 -1.71665 2.42675 0.41462 -3.11187 0.04313 -0.00444 -3.13263 3.10900 -0.04697 0.00218 3.12939 3.13797 -1.02391 1.02864 -1.04338 1.07793 3.13048 1.02934 -3.13254 -1.07998 -3.12966 -1.02279 1.03418 1.03258 3.13945 -1.08677 -1.02361 1.08327 3.14023 3.08290 1.08996 -1.19286 0.96595 -1.02699 2.97338 -1.07713 -3.07006 0.93030 0.00454 -3.13319 3.13366 -0.00408 3.12990 -0.00667 0.00279 -3.13378 -0.11424 1.96986 -2.21084 3.04296 -1.15613 0.94636 -3.13519 0.00383 0.00183 3.14084 -3.14034 0.00056 -0.00365 3.13724 0.00150 3.14081 -3.13756 0.00175 3.13814 -0.00118 -0.00275 3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000014 0.006291 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.177746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 3 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 18 19 18 13 14 4 5 6 12 34 8 11 13 9 20 21 10 22 23 12 24 25 14 15 26 27 16 17 18 28 29 30 31 19 32 19 33 1.7994 1.7769 1.8139 1.8486 1.6166 1.6178 1.9244 1.0005 1.4968 1.4255 1.3555 1.5481 1.104 1.1018 1.5491 1.106 1.1072 1.5314 1.1076 1.1077 1.4204 1.4116 1.1009 1.1006 1.4932 1.4075 1.406 1.0925 1.1008 1.107 1.1051 1.409 1.0932 1.4199 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 5 5 6 3 8 8 11 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 12 12 24 7 7 14 3 3 3 10 10 26 2 2 7 2 2 11 11 11 18 13 13 13 29 29 30 14 14 19 1 1 15 17 17 18 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 14 5 6 12 6 12 12 34 11 13 13 9 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 14 15 15 10 26 27 26 27 27 7 16 16 11 17 17 18 28 28 29 30 31 30 31 31 19 32 32 15 19 19 18 33 33 89.7364 111.0027 111.124 92.5066 119.9888 110.1782 108.5632 109.2951 121.685 123.273 115.011 112.3921 107.3849 108.1315 111.194 110.4018 107.1221 109.6641 110.2089 109.6629 110.2455 109.9743 107.0495 111.0449 109.9749 109.9412 108.9884 109.5742 107.233 112.048 126.9975 120.9501 107.9065 103.2431 103.5408 114.2379 115.0926 111.4397 112.7076 121.7963 125.4909 110.4963 127.938 121.5653 116.9515 122.6117 120.4362 110.8851 111.1455 111.6761 107.4146 107.7048 107.8289 117.8852 121.8747 120.24 118.6788 118.7783 122.5429 120.1046 120.1548 119.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 5 6 12 4 4 4 5 5 5 6 6 6 11 11 11 13 13 13 8 8 13 13 8 8 11 11 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 15 15 7 7 14 14 2 2 2 7 7 7 2 2 11 11 11 11 28 28 14 14 32 32 1 1 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 13 14 14 4 4 4 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 16 11 17 34 34 34 10 26 27 10 26 27 10 26 27 9 20 21 9 20 21 14 15 14 15 2 16 2 16 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 3 26 27 3 26 27 3 26 27 2 17 2 17 18 28 18 28 29 30 31 29 30 31 19 32 19 32 1 19 1 19 18 33 18 33 17 33 17 0.025 -179.1833 -0.1659 179.5983 -61.7904 74.4539 -174.5365 -166.3562 -45.0739 71.2165 80.1718 -158.5459 -42.2555 -53.0758 68.2065 -175.5031 79.5084 -43.0883 -158.3748 -98.3668 139.0364 23.7499 -178.2978 2.4696 -0.258 -179.4906 178.1311 -2.6953 0.1262 179.2998 179.7833 -58.6749 58.9259 -59.7951 61.7466 179.3474 58.9633 -179.4949 -61.8941 -179.3444 -58.6273 59.2252 59.1358 179.8529 -62.2946 -58.6755 62.0416 179.8941 176.6678 62.4951 -68.3076 55.3702 -58.8026 170.3947 -61.687 -175.8598 53.3376 0.2644 -179.5174 179.5498 -0.232 179.3321 -0.3819 0.1614 -179.5526 -6.5936 112.8153 -126.7211 174.3034 -66.2878 54.1759 -179.6401 0.2176 0.1007 179.9584 -179.9299 0.0289 -0.2093 179.7495 0.0881 179.9596 -179.7721 0.0995 179.8024 -0.0697 -0.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.203112 0.000000 8.824698 8.750990 0.000000 9.466942 9.606805 1.631199 0.000000 8.418012 9.212316 1.451732 2.508025 0.000000 9.887460 9.035405 1.451759 2.507631 2.533282 0.000000 5.178625 2.494859 6.537461 7.548317 6.832271 6.936935 0.000000 5.540806 3.904885 5.260811 6.424041 5.482159 5.648394 1.459469 0.000000 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-7.3845 41.1606 -51.0683 95.9143 5.8785 10.8307 10.1399 31.0900 -10765.2763 -2486.1575 -414.8854 238.2932 -41.4587 82.6427 -77.4474 -8.4120 -63.5628 -2033.9988 -1770.4752 -517.5658 -177.6460 -75.2433 32.6689 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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.375344 0.000000 8.761862 9.066949 0.000000 9.699722 9.928176 1.848627 0.000000 8.421321 9.779013 1.616600 2.858853 0.000000 9.708104 9.171889 1.617845 2.861911 2.800954 0.000000 5.302973 2.618036 6.675101 7.757562 7.253629 6.848613 0.000000 5.663011 4.067863 5.324501 6.576894 5.879987 5.446014 1.496790 0.000000 5.872176 4.881701 4.231864 5.237133 4.936400 4.640627 2.530273 1.548067 0.000000 6.713882 6.337473 2.803668 4.110450 3.520006 3.203137 3.879221 2.531871 1.549147 0.000000 4.063443 2.666829 7.416548 8.438949 7.787842 7.829405 1.425522 2.552244 3.305548 4.683553 0.000000 7.363227 7.350371 1.924406 2.726157 2.909115 2.881502 5.067998 3.898569 2.539427 1.531357 5.737292 0.000000 6.407722 1.776852 7.490247 8.468505 8.260299 7.471562 1.355504 2.510777 3.437310 4.767175 2.345939 5.891134 0.000000 4.578693 1.813910 8.703723 9.615018 9.154999 9.077654 2.360020 3.773862 4.507713 5.971372 1.420370 6.954977 2.533342 0.000000 2.764518 4.025234 7.243869 8.298471 7.336530 7.877785 2.538986 3.065091 3.557367 4.703313 1.411564 5.654697 3.696077 2.464186 0.000000 7.805803 2.860591 7.415650 8.372724 8.383021 7.098938 2.533263 3.044382 3.857997 4.906255 3.777499 6.005436 1.493239 4.004270 5.053080 0.000000 4.095739 2.900109 9.722266 10.576969 10.040279 10.237322 3.687989 5.004956 5.628300 7.065750 2.468101 7.955298 3.933031 1.407501 2.883135 5.388363 0.000000 1.799356 4.577584 8.429223 9.386388 8.406258 9.178565 3.764175 4.463150 4.873236 6.012551 2.401719 6.831592 4.729436 2.779507 1.405967 6.178323 2.451181 0.000000 2.777376 4.157382 9.588045 10.462077 9.691932 10.272143 4.224562 5.271800 5.768053 7.071520 2.810222 7.889594 4.842017 2.412736 2.478040 6.334958 1.408974 1.419910 0.000000 5.135634 4.664305 5.444107 6.867721 5.699972 5.645833 2.108713 1.104000 2.202515 2.787505 2.710632 4.215623 3.286967 4.052264 2.792449 3.942944 5.119198 4.161758 5.150425 0.000000 6.698739 4.357922 5.383289 6.704457 6.082521 5.172416 2.116768 1.101778 2.190798 2.767757 3.410163 4.190060 2.623360 4.459272 4.084133 2.600284 5.778182 5.466812 6.189611 1.774526 0.000000 5.025332 4.992332 4.581089 5.425655 5.066288 5.306482 2.784004 2.191530 1.106043 2.192949 3.063304 2.785160 3.848438 4.268412 2.992048 4.579989 5.182948 4.164713 5.126811 2.559465 3.105320 0.000000 6.614818 4.690873 4.533304 5.245951 5.515250 4.818606 2.777943 2.185375 1.107192 2.190332 3.687319 2.777766 3.283213 4.644238 4.219305 3.474739 5.824065 5.465182 6.162874 3.110321 2.539817 1.779693 0.000000 7.612342 6.530642 2.904788 4.305378 3.842406 2.699230 4.160090 2.761076 2.190622 1.107570 5.204598 2.162290 4.829232 6.430597 5.426595 4.643695 7.637736 6.795491 7.784782 3.114640 2.536352 3.107732 2.543040 0.000000 6.278932 6.752961 2.974976 4.521342 3.157996 3.493461 4.165244 2.765529 2.190309 1.107731 4.783572 2.169968 5.232106 6.166259 4.537872 5.522097 7.162287 5.800889 6.993821 2.561836 3.102261 2.547751 3.106137 1.783460 0.000000 8.042447 7.339089 2.426102 2.619168 3.735456 3.086279 5.301995 4.284965 2.864806 2.222884 6.070395 1.100898 5.912180 7.154843 6.185798 5.868191 8.203180 7.357051 8.282451 4.832870 4.467407 3.204443 2.655263 2.551127 3.119355 0.000000 6.829299 7.617738 2.430352 2.899000 2.924054 3.747519 5.371000 4.335529 2.922950 2.232945 5.779841 1.100647 6.317481 6.993126 5.476626 6.652062 7.836372 6.503567 7.608396 4.527065 4.851692 2.731752 3.272569 3.116325 2.540438 1.819121 0.000000 2.893813 4.863628 6.410822 7.560140 6.364428 7.105785 2.866525 2.821354 3.154816 4.013499 2.201865 4.964241 4.184617 3.468423 1.092472 5.368631 3.975348 2.174034 3.462755 2.296357 3.859751 2.573067 4.030872 4.803725 3.665130 5.643139 4.750919 0.000000 8.546654 2.866298 8.364914 9.209249 9.403730 8.003732 3.417263 4.116526 4.847329 5.930885 4.483581 6.937174 2.147894 4.387088 5.842824 1.100783 5.683800 6.841561 6.794077 5.009194 3.697650 5.507982 4.332329 5.648506 6.596474 6.689629 7.579266 6.283384 0.000000 8.115270 3.543756 7.489300 8.628150 8.382239 7.009280 2.923640 3.149563 4.217221 5.029605 4.207694 6.281073 2.155915 4.562566 5.383457 1.107044 5.934700 6.559384 6.807851 3.852896 2.424361 5.042538 4.039451 4.609216 5.511181 6.256135 7.002592 5.589161 1.779520 0.000000 8.083398 3.638976 6.605097 7.443332 7.706151 6.262704 2.858908 2.967880 3.370870 4.285862 4.184210 5.224593 2.161022 4.605262 5.338222 1.105097 5.992734 6.546006 6.837071 3.999464 2.473071 4.201491 2.776010 3.958073 5.063659 4.959037 5.945686 5.507008 1.781250 1.787717 0.000000 4.952562 3.140396 10.718799 11.516020 11.091417 11.200976 4.551058 5.948829 6.580149 8.054824 3.466537 8.920592 4.535685 2.191132 3.976265 5.899983 1.093166 3.443701 2.175230 6.129527 6.644092 6.167919 6.667588 8.586023 8.205855 9.095897 8.815889 5.068396 6.005925 6.483468 6.571366 0.000000 2.897338 5.065761 10.501595 11.327619 10.525615 11.258018 5.317538 6.346514 6.792438 8.064191 3.903174 8.816197 5.897342 3.411609 3.456359 7.387458 2.174381 2.179778 1.093241 6.176685 7.274649 6.083856 7.189482 8.818501 7.943422 9.222898 8.452831 4.347910 7.793776 7.864843 7.904123 2.508695 0.000000 10.514435 10.897433 2.375007 1.000477 3.071169 3.167872 8.690164 7.460816 6.172517 4.956586 9.381530 3.650369 9.407509 10.581701 9.201631 9.265140 11.541496 10.282869 11.393664 7.695391 7.540021 6.374628 6.213266 5.068570 5.263460 3.596253 3.795722 8.418950 10.103371 9.466569 8.328465 12.492129 12.248154 0.000000 0.3720180 0.1138706 0.0910811 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 59781 LenC2= 9885 LenP2D= 30195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.81D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2000.53055884788 -1998.88124185732 1.649316990557 -1998.60572536574 0.275516491575 -2000.86514436361 -2.259418997868 -2001.14171183063 -0.276567467019 -2001.17091782104 -0.029205990410 -2001.19730567276 -0.026387851715 -2001.20053698101 -0.003231308259 -2001.20132685273 -0.000789871712 -2001.20142707839 -0.000100225661 -2001.20153208010 -0.000105001716 -2001.20155756072 -0.000025480617 -2001.20156686665 -0.000009305930 -2001.20163338908 -0.000066522425 -2001.20163515090 -0.000001761827 -2001.20163416602 0.000000984884 -2001.20163542706 -0.000001261040 -2001.20163545261 -0.000000025554 -2001.20163545404 -0.000000001424 -2001.20163545425 -0.000000000210 -2001.20163545416 0.000000000085 -2001.20163545416 0.000000000003 -2001.20163545 22 1.996992294096e+03 -8.311917663598e+03 2.507536862541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.36631922e+00 1.58498411e+00 8.80010082e-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 17 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002231104 -0.034743765 -0.005456322 0.036860725 0.049255375 0.020851118 0.051315253 0.002727505 0.062092531 -0.043614875 -0.016813775 0.076245967 0.008322660 -0.133115351 -0.114034659 -0.070257364 0.142588321 -0.040335665 -0.036759181 -0.016954720 -0.021085218 -0.018576568 -0.003161813 -0.013847517 0.000629269 -0.002799975 0.008026587 0.004282395 0.001514490 -0.006786435 0.004277129 -0.040941079 -0.002706939 0.053091026 0.009791906 0.017132923 0.000488709 0.036510334 0.007275223 0.017624988 -0.018569129 0.003875853 -0.005559740 -0.004271907 -0.001944971 -0.001833778 0.006358506 0.000344417 0.001248226 0.002190541 0.000808261 -0.011659142 0.021686783 -0.001710279 0.021106926 0.006322468 0.008732844 0.003586990 -0.004987014 -0.001299089 0.000439151 0.005560260 -0.000785627 0.002102657 -0.005811251 0.004276669 -0.000203899 0.006112617 0.004711466 -0.003273503 0.005951238 -0.003311358 -0.001285545 -0.005749384 -0.004523695 -0.003328776 0.003145169 0.003477007 0.000957975 -0.004674037 0.003226112 -0.004153098 -0.002238156 -0.002117735 0.003021159 0.002067515 0.001200567 -0.003036822 0.002687113 -0.007163103 -0.007064467 -0.000154854 0.001787843 0.004863518 0.001287719 0.001929399 0.002311624 -0.003628520 0.000370608 -0.003692517 -0.007143130 0.000743217 0.142588321 0.029587900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2001.29832757498 -2001.29842525603 -0.000097681053 -2001.29840391478 0.000021341252 -2001.29842778368 -0.000023868904 -2001.29855775091 -0.000129967229 -2001.29855541269 0.000002338224 -2001.29855822543 -0.000002812742 -2001.29855871994 -0.000000494516 -2001.29855983046 -0.000001110514 -2001.29855987229 -0.000000041836 -2001.29855987297 -0.000000000676 -2001.29855987316 -0.000000000189 -2001.29855987318 -0.000000000017 -2001.29855987 13 1.994418164169e+03 -8.194780697885e+03 2.451468119232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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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0.75652 0.97583 0.89721 0.08283 0.28549 0.13005 1.17451 0.81408 0.77730 0.48973 0.86774 0.88595 0.76820 0.04637 -0.00965 0.20367 1.17433 0.81391 0.73757 0.71669 0.93660 0.81868 0.85658 0.11728 0.01042 0.25519 1.17429 0.81404 0.74833 0.53948 0.93633 0.88956 0.81623 0.13813 -0.00934 0.21291 1.17413 0.81434 0.72334 0.72887 0.92520 0.87792 0.95505 0.16109 0.14800 0.19884 1.17437 0.81408 0.75559 0.55749 0.92539 0.90831 0.78248 0.11882 0.01237 0.19088 1.17448 0.81394 0.74966 0.67641 0.93058 0.79211 0.81610 0.03007 -0.05441 0.21551 1.17441 0.81406 0.75969 0.54751 0.91395 0.92322 0.76643 0.07073 0.05190 0.17408 0.50939 0.21773 0.51185 0.22025 0.51199 0.23909 0.51068 0.26098 0.50625 0.24209 0.50838 0.24820 0.50242 0.19647 0.50289 0.19632 0.50699 0.19893 0.50137 0.21560 0.49619 0.21739 0.49916 0.22525 0.50689 0.21141 0.50498 0.20172 0.46847 0.13265 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 Cl S S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.048565 0.426068 1.048907 -0.563077 -0.491618 -0.503993 -0.144407 -0.445589 -0.371823 -0.310199 0.709694 -0.628420 -0.017905 -0.437261 -0.259973 -0.706780 -0.239777 -0.144462 -0.195971 0.272877 0.267895 0.248921 0.228336 0.251657 0.243421 0.301109 0.300794 0.294087 0.283035 0.286414 0.275595 0.281704 0.293291 0.398884 1.00000 3.62507281e+00 2.42190996e+00 6.56336711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2140 6.1559 1.6682 11.2061 -93.8514 -108.8582 -132.6228 5.7406 -8.2156 -3.8039 17.9261 2.9193 -20.8453 5.7406 -8.2156 -3.8039 144.2183 137.2439 -9.7624 71.1058 -17.9529 131.5729 12.3192 20.8332 1.9835 14.0472 -8326.1628 -2704.2170 -460.9456 58.7333 -423.3393 -175.7022 -63.5921 31.1441 -41.2576 -2255.9396 -1871.5383 -581.1713 -112.2647 -25.1496 -58.5438 0 -2001.2985599 7.182E-9 2.66E-5 13.3275813,2.1704042,-15.4979855,4.2680167,-6.1081175,-2.8281388 C01 [X(C12H15Cl1N1O3S2)] 3.8635706 2.6754366 0.6497311 @ 0.000004724 0.000014879 0.000001691 0.000010072 -0.000014374 0.000004615 0.000025485 -0.000137969 -0.000112805 -0.000028463 -0.000004223 0.000058908 0.000021033 0.000131536 0.000072385 -0.000016113 0.000008809 -0.000002135 -0.000028528 -0.000040190 -0.000021092 0.000002364 0.000006799 -0.000014669 -0.000011226 0.000001448 0.000009923 0.000018578 -0.000011142 -0.000004116 0.000012795 -0.000015182 -0.000001238 -0.000004669 -0.000007471 -0.000006004 0.000010133 0.000059859 0.000011548 0.000000843 0.000030029 0.000002327 0.000002279 0.000008559 0.000002284 -0.000003085 -0.000005626 -0.000005165 -0.000009962 -0.000006261 -0.000001179 -0.000009518 -0.000025005 -0.000010603 0.000012202 0.000018774 0.000005316 -0.000001642 -0.000005418 -0.000002709 0.000002923 -0.000000118 0.000008857 0.000000960 0.000002204 0.000000697 -0.000003498 -0.000002018 -0.000002545 -0.000004608 0.000003475 -0.000003011 0.000002408 -0.000003058 0.000005955 0.000011454 -0.000006225 0.000005796 -0.000009450 -0.000004580 0.000004096 0.000000424 0.000003006 -0.000001596 0.000000615 0.000001627 -0.000005878 -0.000007210 -0.000002729 0.000000091 -0.000002363 -0.000000116 0.000007015 0.000003185 0.000002082 -0.000002385 0.000001405 0.000001045 -0.000003930 -0.000003547 -0.000002427 -0.000000445 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000104398 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15ClNO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.7162999999998 1 1 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26508.inp" -scrdir="/scratch/" chk=000104398-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 000104398 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000166 0.000045 0.060339 0.014539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.756733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1747.5958755123 244 552 244 83 83 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 34 34 34 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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.375344 0.000000 8.761862 9.066949 0.000000 9.699722 9.928177 1.848627 0.000000 8.421321 9.779013 1.616600 2.858852 0.000000 9.708104 9.171889 1.617845 2.861911 2.800953 0.000000 5.302973 2.618035 6.675101 7.757563 7.253629 6.848612 0.000000 5.663012 4.067863 5.324501 6.576894 5.879987 5.446013 1.496790 0.000000 5.872176 4.881702 4.231864 5.237133 4.936399 4.640627 2.530274 1.548068 0.000000 6.713882 6.337473 2.803669 4.110450 3.520006 3.203137 3.879221 2.531871 1.549146 0.000000 4.063443 2.666829 7.416548 8.438949 7.787842 7.829404 1.425522 2.552244 3.305548 4.683552 0.000000 7.363227 7.350371 1.924406 2.726157 2.909115 2.881502 5.067998 3.898569 2.539427 1.531356 5.737292 0.000000 6.407722 1.776851 7.490247 8.468505 8.260299 7.471562 1.355503 2.510777 3.437310 4.767175 2.345939 5.891134 0.000000 4.578694 1.813910 8.703723 9.615019 9.154999 9.077654 2.360019 3.773862 4.507713 5.971371 1.420370 6.954977 2.533341 0.000000 2.764517 4.025235 7.243869 8.298471 7.336529 7.877785 2.538986 3.065092 3.557367 4.703312 1.411564 5.654697 3.696077 2.464187 0.000000 7.805803 2.860591 7.415650 8.372723 8.383020 7.098937 2.533262 3.044382 3.857997 4.906255 3.777499 6.005435 1.493239 4.004270 5.053080 0.000000 4.095739 2.900110 9.722266 10.576969 10.040278 10.237322 3.687989 5.004956 5.628300 7.065750 2.468101 7.955298 3.933031 1.407501 2.883135 5.388363 0.000000 1.799356 4.577585 8.429223 9.386388 8.406258 9.178565 3.764176 4.463150 4.873236 6.012550 2.401719 6.831592 4.729436 2.779508 1.405967 6.178323 2.451182 0.000000 2.777377 4.157382 9.588045 10.462077 9.691932 10.272142 4.224561 5.271800 5.768052 7.071519 2.810221 7.889594 4.842017 2.412736 2.478040 6.334957 1.408974 1.419910 0.000000 5.135634 4.664306 5.444107 6.867721 5.699972 5.645832 2.108714 1.104000 2.202516 2.787505 2.710632 4.215623 3.286967 4.052264 2.792449 3.942944 5.119198 4.161758 5.150425 0.000000 6.698739 4.357922 5.383289 6.704457 6.082521 5.172416 2.116768 1.101777 2.190798 2.767757 3.410163 4.190060 2.623360 4.459272 4.084133 2.600284 5.778181 5.466811 6.189611 1.774526 0.000000 5.025332 4.992332 4.581089 5.425654 5.066288 5.306481 2.784005 2.191531 1.106043 2.192948 3.063304 2.785160 3.848439 4.268413 2.992049 4.579990 5.182948 4.164713 5.126811 2.559465 3.105321 0.000000 6.614819 4.690873 4.533303 5.245951 5.515250 4.818605 2.777943 2.185375 1.107192 2.190331 3.687319 2.777766 3.283213 4.644238 4.219305 3.474739 5.824065 5.465182 6.162874 3.110321 2.539817 1.779693 0.000000 7.612342 6.530643 2.904788 4.305378 3.842406 2.699229 4.160091 2.761076 2.190622 1.107570 5.204599 2.162290 4.829233 6.430597 5.426595 4.643695 7.637736 6.795491 7.784782 3.114640 2.536352 3.107732 2.543040 0.000000 6.278932 6.752961 2.974976 4.521342 3.157995 3.493461 4.165245 2.765530 2.190310 1.107732 4.783573 2.169968 5.232106 6.166259 4.537872 5.522097 7.162287 5.800889 6.993821 2.561836 3.102261 2.547752 3.106137 1.783460 0.000000 8.042447 7.339089 2.426102 2.619168 3.735455 3.086279 5.301996 4.284965 2.864806 2.222884 6.070395 1.100898 5.912181 7.154843 6.185798 5.868190 8.203180 7.357052 8.282450 4.832870 4.467406 3.204443 2.655263 2.551127 3.119355 0.000000 6.829299 7.617739 2.430352 2.899000 2.924053 3.747519 5.371000 4.335530 2.922950 2.232945 5.779842 1.100647 6.317481 6.993126 5.476626 6.652062 7.836372 6.503567 7.608396 4.527065 4.851692 2.731752 3.272570 3.116325 2.540438 1.819122 0.000000 2.893813 4.863628 6.410823 7.560140 6.364428 7.105785 2.866525 2.821355 3.154816 4.013499 2.201864 4.964241 4.184617 3.468423 1.092471 5.368631 3.975347 2.174034 3.462754 2.296357 3.859751 2.573067 4.030872 4.803726 3.665131 5.643140 4.750920 0.000000 8.546654 2.866297 8.364914 9.209249 9.403730 8.003732 3.417263 4.116526 4.847329 5.930885 4.483581 6.937174 2.147894 4.387087 5.842825 1.100783 5.683799 6.841561 6.794076 5.009194 3.697651 5.507982 4.332329 5.648506 6.596474 6.689629 7.579266 6.283384 0.000000 8.115270 3.543756 7.489300 8.628150 8.382239 7.009280 2.923639 3.149562 4.217221 5.029606 4.207694 6.281073 2.155915 4.562566 5.383457 1.107045 5.934699 6.559384 6.807850 3.852896 2.424362 5.042539 4.039451 4.609217 5.511182 6.256136 7.002593 5.589161 1.779521 0.000000 8.083398 3.638976 6.605098 7.443332 7.706151 6.262704 2.858908 2.967880 3.370870 4.285862 4.184210 5.224593 2.161022 4.605262 5.338222 1.105096 5.992734 6.546006 6.837070 3.999464 2.473072 4.201492 2.776010 3.958074 5.063660 4.959037 5.945687 5.507008 1.781250 1.787717 0.000000 4.952562 3.140397 10.718799 11.516021 11.091418 11.200976 4.551058 5.948830 6.580149 8.054823 3.466538 8.920593 4.535686 2.191133 3.976266 5.899984 1.093167 3.443701 2.175229 6.129528 6.644093 6.167920 6.667589 8.586024 8.205855 9.095897 8.815890 5.068396 6.005925 6.483468 6.571367 0.000000 2.897339 5.065761 10.501596 11.327619 10.525615 11.258018 5.317538 6.346515 6.792438 8.064190 3.903174 8.816197 5.897342 3.411610 3.456359 7.387458 2.174381 2.179779 1.093242 6.176685 7.274649 6.083856 7.189483 8.818501 7.943423 9.222899 8.452831 4.347909 7.793775 7.864842 7.904123 2.508694 0.000000 10.514435 10.897433 2.375007 1.000477 3.071169 3.167872 8.690164 7.460816 6.172517 4.956587 9.381530 3.650370 9.407509 10.581701 9.201631 9.265140 11.541496 10.282869 11.393664 7.695391 7.540021 6.374628 6.213266 5.068570 5.263460 3.596253 3.795722 8.418950 10.103371 9.466570 8.328465 12.492129 12.248155 0.000000 C12H15ClNO3S2(1+) 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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,12,15,13,18,11,14,1,7,4,5,6,2,3/E:(16,17)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:34ClSSOO1O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s3s10;s2s7;s2s11;s11;s13;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s16;s16;s17;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3720180 0.1138706 0.0910811 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= 12246 NPrTT= 59781 LenC2= 9885 LenP2D= 30195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.81D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2000.58671385306 -1998.59154641441 1.995167438653 -1999.95502469762 -1.363478283212 -1998.33303664028 1.621988057338 -2001.23951605710 -2.906479416812 -2001.15607343821 0.083442618885 -2001.25654635685 -0.100472918637 -2001.29557964684 -0.039033289992 -2001.29719121215 -0.001611565305 -2001.29826268188 -0.001071469735 -2001.29833254298 -0.000069861100 -2001.29834435584 -0.000011812863 -2001.29835414517 -0.000009789329 -2001.29836323515 -0.000009089982 -2001.29836594648 -0.000002711326 -2001.29851700717 -0.000151060690 -2001.29851872364 -0.000001716473 -2001.29851707882 0.000001644823 -2001.29851882275 -0.000001743936 -2001.29851897208 -0.000000149330 -2001.29851897465 -0.000000002565 -2001.29851897484 -0.000000000188 -2001.29851897491 -0.000000000072 -2001.29851897487 0.000000000038 -2001.29851897 24 1.994418231226e+03 -8.194780772746e+03 2.451468147033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.42D+02 1.30D+01. AX will form 104 AO Fock derivatives at one time. 103 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.76D+02 4.91D+00. 102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.39D+00 2.33D-01. 102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.14D-03 4.61D-03. 85 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.74D-07 4.89D-05. 13 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.41D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 3.57D-15 5.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.032 -8.700 246.800 -19.623 -1.869 121.052 398.766 -19.436 555.527 -61.694 -12.205 262.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3448.100S 2017-07-28T18:15:35.000+02:00 -100.83728 -88.40431 -88.31461 -18.89191 -18.87120 -18.87098 -14.27023 -10.18126 -10.13758 -10.12160 -10.12010 -10.11779 -10.08582 -10.08362 -10.08094 -10.07481 -10.06506 -10.06413 -10.04859 -9.31605 -7.99507 -7.91579 -7.14237 -7.12797 -7.12719 -6.01461 -6.01413 -6.01184 -5.93771 -5.93286 -5.92715 -1.11934 -1.08979 -1.00821 -0.98591 -0.97297 -0.95275 -0.91857 -0.89146 -0.87255 -0.85231 -0.84049 -0.80647 -0.78079 -0.75095 -0.72161 -0.71080 -0.68290 -0.66922 -0.64051 -0.63055 -0.60357 -0.59648 -0.58544 -0.58299 -0.57281 -0.56475 -0.55290 -0.54689 -0.54437 -0.53922 -0.52652 -0.51858 -0.51409 -0.50272 -0.49509 -0.48951 -0.48286 -0.47817 -0.47710 -0.46417 -0.45541 -0.44884 -0.44046 -0.42709 -0.39867 -0.38992 -0.37316 -0.36734 -0.36323 -0.34633 -0.34422 -0.33221 -0.26262 -0.21140 -0.20551 -0.19547 -0.19520 -0.14984 -0.14542 -0.13316 -0.10780 -0.08833 -0.08188 -0.07035 -0.06837 -0.05378 -0.04746 -0.03658 -0.03317 -0.03053 -0.01907 -0.01311 -0.00369 0.00216 0.00978 0.01434 0.01699 0.03364 0.03580 0.03779 0.04651 0.05373 0.05734 0.06433 0.07865 0.08830 0.09169 0.10418 0.10714 0.11459 0.12377 0.14269 0.14384 0.15297 0.15858 0.16408 0.18253 0.18367 0.19118 0.19721 0.20555 0.20975 0.21220 0.22148 0.22742 0.23124 0.23937 0.24273 0.25113 0.26366 0.27182 0.28024 0.28525 0.29424 0.30226 0.31019 0.33110 0.34670 0.35562 0.36038 0.36376 0.38061 0.38935 0.40327 0.42278 0.42753 0.44978 0.46099 0.46724 0.48249 0.49569 0.50723 0.52218 0.52718 0.53301 0.54355 0.55793 0.57394 0.57871 0.60508 0.62037 0.64759 0.65778 0.66825 0.67834 0.68962 0.69948 0.71896 0.72969 0.74122 0.75003 0.76362 0.77671 0.79851 0.80897 0.82265 0.84521 0.85806 0.86595 0.87097 0.88237 0.89077 0.91665 0.92786 0.94024 0.94789 0.98364 0.99784 1.01329 1.01987 1.04261 1.05716 1.09470 1.15072 1.17003 1.17616 1.22748 1.26999 1.28015 1.30504 1.37871 1.48876 4.90047 4.93041 4.95559 4.95881 4.97240 5.03525 5.74413 5.77820 5.77944 7.13952 7.32599 8.70495 22.11267 22.24102 22.34117 22.35958 22.40792 22.42038 22.44930 22.48036 22.49020 22.51346 22.52350 22.60973 31.31149 41.27397 41.31169 41.34819 191.35666 191.60048 217.61064 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 Cl S S O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.048565 0.426082 1.048953 -0.563076 -0.491635 -0.504021 -0.144398 -0.445426 -0.371820 -0.310202 0.709658 -0.628434 -0.017978 -0.437192 -0.260010 -0.706757 -0.239789 -0.144455 -0.195992 0.272824 0.267863 0.248924 0.228324 0.251660 0.243420 0.301101 0.300792 0.294094 0.283033 0.286417 0.275602 0.281701 0.293290 0.398882 1.00000 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 Cl S S O O O N C C C C C C C C C C C C 0.048565 0.426082 1.048953 -0.164194 -0.491635 -0.504021 -0.144398 0.095261 0.105429 0.184878 0.709658 -0.026541 -0.017978 -0.437192 0.034083 0.138294 0.041911 -0.144455 0.097298 1.00000 -3.97500715e+00 -2.51925922e+00 6.00300413e-01 2.36032489e+02 -8.69968602e+00 2.46800460e+02 -1.96229005e+01 -1.86945134e+00 1.21052176e+02 -5.2065 -3.9934 -0.6593 -0.0021 0.0011 0.0029 7.1728 11.8223 32.1670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0133 11.7393 32.0928 37.8864 73.8818 83.2449 94.0924 116.1289 134.6500 147.6377 150.8103 175.6395 184.3758 195.7726 254.7684 261.2745 282.3639 301.2833 303.8281 310.7199 324.7286 329.3394 357.5353 368.5143 417.6146 429.9306 453.5850 474.8284 529.0248 556.3717 565.2768 596.6332 615.0707 646.6807 666.5639 707.2831 724.0027 756.3733 790.8837 825.6576 834.5081 844.6067 863.9149 893.5657 955.1033 970.0316 979.0112 1011.2959 1019.1043 1026.2263 1033.8243 1051.0583 1073.6018 1077.7726 1082.3834 1085.0005 1157.7312 1162.6181 1200.2848 1239.0188 1241.6356 1265.7741 1283.5703 1292.3681 1301.2606 1312.8425 1354.4115 1366.7597 1389.1955 1406.0241 1419.2834 1424.2695 1432.9165 1454.8222 1458.5769 1477.5069 1481.2920 1491.5817 1510.7145 1577.0756 1592.5156 2985.8559 2988.7937 2997.1982 3037.2317 3038.6248 3061.0850 3061.7863 3070.0181 3104.9633 3118.6969 3153.4727 3172.9188 3179.8080 3189.6892 3494.7887 8.6609 10.8443 5.2247 5.9407 5.6542 3.4369 3.1556 2.3320 2.4790 1.5827 3.2372 5.5940 5.2953 2.3455 1.7634 5.4660 4.4337 5.9590 4.0493 5.8109 3.4221 5.2144 6.3841 5.1450 5.7292 3.0552 5.1954 6.0755 5.0116 10.4583 10.9659 5.1736 5.5414 5.4298 4.8024 4.8633 4.3721 1.0956 1.2787 1.3399 3.5641 12.2859 1.4976 1.5735 3.5970 1.3500 3.0546 2.8513 1.5616 5.0162 2.2581 1.8715 1.9726 2.5305 2.2425 1.6785 1.4543 1.5277 3.0504 1.2297 1.5452 1.3372 1.9638 1.1827 1.3413 1.1857 1.3417 1.4001 6.5850 1.1608 1.1085 4.1809 2.4922 1.1049 1.0778 1.1605 1.3871 1.3406 1.5378 8.7610 7.1314 1.0596 1.0404 1.0593 1.0840 1.0792 1.0601 1.1003 1.0970 1.1044 1.0978 1.1112 1.0905 1.0938 1.0983 1.0666 0.0003 0.0009 0.0032 0.0050 0.0182 0.0140 0.0165 0.0185 0.0265 0.0203 0.0434 0.1017 0.1061 0.0530 0.0674 0.2198 0.2083 0.3187 0.2202 0.3305 0.2126 0.3332 0.4808 0.4117 0.5887 0.3327 0.6298 0.8071 0.8264 1.9074 2.0645 1.0851 1.2351 1.3379 1.2572 1.4334 1.3503 0.3693 0.4712 0.5382 1.4624 5.1637 0.6585 0.7402 1.9333 0.7485 1.7249 1.7181 0.9555 3.1125 1.4220 1.2182 1.3396 1.7318 1.5479 1.1642 1.1484 1.2166 2.5892 1.1122 1.4035 1.2623 1.9062 1.1638 1.3382 1.2041 1.4502 1.5410 7.4874 1.3521 1.3156 4.9970 3.0149 1.3779 1.3510 1.4926 1.7932 1.7573 2.0678 12.8384 10.6560 5.5658 5.4757 5.6068 5.8915 5.8707 5.8524 6.0771 6.0915 6.2733 6.2908 6.5107 6.4685 6.5163 6.5836 7.6753 0.4448 2.5581 0.4717 0.5396 2.6035 1.0212 2.9346 0.3706 2.9096 0.4053 0.8024 3.1910 4.7131 19.4812 49.7731 7.4720 7.9367 1.0571 68.6915 18.9071 0.5244 3.0651 35.7617 6.3751 12.1527 10.8155 3.4259 2.5349 8.3922 41.4884 94.5918 4.4890 35.9125 3.6507 1.8293 3.2879 0.6055 10.3674 2.8258 40.1756 18.0413 50.0693 20.3573 4.8402 94.1402 0.0671 1.5710 6.0186 9.9919 4.0609 11.1620 44.4898 32.5884 17.1702 13.3989 14.3843 1.2130 11.2257 55.8402 9.6721 7.5104 9.3883 12.0360 3.2085 18.2143 8.0081 10.5947 3.7002 15.4376 24.5727 7.2953 20.4873 74.7077 22.3143 32.0024 0.6121 6.2213 16.1594 24.0183 25.8290 32.5747 6.2671 3.5324 13.8438 5.1647 3.3220 2.5498 11.8877 0.2951 6.7737 0.2384 0.0517 0.7251 0.5936 2.1049 86.6999 17 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.17 0.00 0.06 -0.07 0.01 -0.04 -0.05 0.05 0.00 -0.05 0.37 0.00 -0.30 -0.01 -0.16 0.18 0.02 0.15 -0.02 -0.06 -0.02 -0.01 -0.10 -0.01 0.00 -0.14 0.00 0.00 -0.13 0.01 0.02 -0.02 0.00 -0.01 -0.13 0.02 -0.07 -0.04 -0.04 0.00 0.01 -0.01 0.07 -0.03 0.02 -0.12 -0.07 -0.06 0.03 0.05 0.00 0.10 0.01 0.03 0.08 0.05 0.02 0.02 -0.08 0.00 -0.04 -0.10 -0.02 0.01 -0.15 0.03 -0.01 -0.16 -0.02 0.00 -0.13 0.00 0.00 -0.12 0.02 0.06 -0.17 -0.03 -0.08 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