Gaussian 09 GINC-KIMIK2075 CBGUSER 000085007 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16760.inp" -scrdir="/scratch/" chk=000085007.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 000085007 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 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 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 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 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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 2 3 4 8 9 6 9 12 7 18 19 8 20 21 22 23 10 24 11 14 13 15 13 25 26 16 27 17 28 17 29 30 1.6757 1.4338 1.4477 1.7603 1.4612 1.4865 1.4767 1.4133 1.543 1.1139 1.1184 1.5238 1.1134 1.1102 1.1126 1.113 1.5062 1.1241 1.4097 1.405 1.4537 1.4107 1.354 1.0944 1.0863 1.3924 1.0906 1.3908 1.0877 1.4044 1.0879 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 9 5 5 5 7 7 18 6 6 6 8 8 20 1 1 1 7 7 22 2 2 2 5 5 10 9 9 11 10 10 13 5 5 13 11 11 12 10 10 16 11 11 17 14 14 17 15 15 16 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 8 4 8 8 9 9 12 12 7 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 5 10 24 10 24 24 11 14 14 13 15 15 13 25 25 12 26 26 16 27 27 17 28 28 17 29 29 16 30 30 106.1844 105.0764 104.6789 121.6153 109.5598 108.3672 119.2447 116.0465 116.957 119.6314 113.4017 108.2271 108.4231 109.8247 111.5133 105.0665 114.184 109.7001 109.0606 109.5793 108.7986 105.1192 112.7211 109.9845 110.8212 109.7781 109.4294 103.7275 108.4778 103.9419 108.2782 114.1413 108.7378 112.9468 120.9078 118.9144 120.1522 119.107 119.2781 121.6126 121.9919 115.9005 121.8948 120.9267 117.9594 121.1126 120.0208 119.825 120.1525 120.0921 119.6078 120.2998 120.0043 120.1274 119.8677 120.4449 120.0009 119.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 5 5 24 24 9 9 14 14 9 9 11 11 10 10 15 15 10 10 13 13 5 5 25 25 10 10 27 27 11 11 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 9 9 9 7 22 23 7 22 23 7 22 23 5 10 24 7 18 19 7 18 19 2 10 24 2 10 24 13 25 13 25 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 11 14 11 14 11 14 13 15 13 15 16 27 16 27 12 26 12 26 17 28 17 28 11 26 11 26 17 29 17 29 16 30 16 30 15 30 15 30 152.6886 22.6364 -91.4373 25.1391 148.0021 -97.8905 138.6453 -98.4917 15.6157 -86.5943 36.2687 150.3761 83.9657 -154.2134 -33.8785 76.4224 -161.4655 -48.0029 -73.5693 48.5429 162.0054 -55.286 -170.6363 62.2652 93.8598 -21.4904 -148.589 167.5072 -17.7012 18.6341 -166.5743 -98.3217 25.113 139.7474 140.4594 -96.1059 18.5284 24.4121 147.8467 -97.5189 47.21 -75.7683 171.0126 -76.2899 160.7318 47.5127 169.2847 46.3064 -66.9126 -104.7328 73.4297 13.2443 -168.5931 138.1362 -43.7012 -1.4547 179.0946 -179.5946 0.9547 -179.2094 0.3064 -1.0326 178.4832 -3.0532 177.3529 176.3842 -3.2097 -0.3881 179.8104 -179.8246 0.374 -5.6015 173.9796 179.9179 -0.501 0.5351 -179.76 -178.979 0.7258 -0.1045 -179.9506 179.6955 -0.1505 0.0333 179.88 -179.6723 0.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 8073 LenP2D= 26659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.08D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00733 0.00833 0.01411 0.01503 0.01651 0.01764 0.01877 0.01992 0.02053 0.02066 0.02086 0.02110 0.02123 0.02153 0.02250 0.02301 0.02855 0.03567 0.03901 0.04615 0.04857 0.04964 0.05397 0.05973 0.06380 0.08640 0.08762 0.08876 0.09193 0.09725 0.10212 0.11351 0.12179 0.13504 0.14154 0.15908 0.15943 0.15990 0.15998 0.16000 0.16003 0.16113 0.17904 0.19548 0.19834 0.21699 0.22001 0.22344 0.22663 0.24068 0.24126 0.24576 0.26002 0.27758 0.29550 0.31224 0.31582 0.31890 0.32247 0.32281 0.32314 0.32481 0.32586 0.33036 0.33168 0.34340 0.34750 0.34857 0.35008 0.35075 0.35179 0.35403 0.37201 0.39120 0.41265 0.42550 0.44143 0.44869 0.46078 0.47041 0.52388 0.77292 1.00611 RFO step: Lambda=-1.60624841D-07. 1 2 3 0.00150964 0.00000218 0.00000000 0.00000172 0.00000028 0.00000028 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 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 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 3.54194 3.05081 3.08991 3.70059 2.95419 2.79260 2.73316 2.64185 2.96894 2.08532 2.08910 2.89130 2.08556 2.09527 2.08309 2.08004 2.83844 2.08913 2.70533 2.67402 2.74511 2.69408 2.59702 2.06800 2.06508 2.66061 2.07118 2.65549 2.07200 2.68489 2.06897 2.07070 1.90398 1.88049 1.77065 2.10209 1.92778 1.84953 1.96247 2.04031 2.08037 2.10937 1.97572 1.88382 1.89345 1.90046 1.92683 1.88084 2.04949 1.89070 1.88697 1.91892 1.84082 1.86862 1.96310 1.76741 1.79606 1.99241 1.97638 1.94797 1.90256 1.81759 1.81816 1.99482 1.92938 1.98724 2.09877 2.08387 2.09964 2.07593 2.06954 2.13715 2.13773 2.01275 2.13187 2.08992 2.10130 2.09098 2.10135 2.08324 2.09841 2.10671 2.07770 2.09876 2.08954 2.09693 2.09668 2.09948 2.09298 2.09072 2.73303 0.42309 -1.51551 0.46898 2.60309 -1.66381 2.48614 -1.66293 0.35336 -1.49314 0.64097 2.65726 1.52010 -2.62714 -0.53981 1.42210 -2.75636 -0.72289 -1.37832 0.72640 2.75987 -1.15361 3.10430 0.83491 1.64081 -0.38447 -2.65386 3.03106 -0.15374 0.24446 -2.94033 -1.71846 0.46714 2.48645 2.46948 -1.62811 0.39119 0.40794 2.59353 -1.67034 0.79295 -1.20828 2.82016 -1.37856 2.90339 0.64865 2.89558 0.89435 -1.36039 -1.76387 1.33198 0.31015 -2.87719 2.55057 -0.63677 -0.09374 3.08279 3.09402 -0.01264 -3.09130 0.02988 0.00452 3.12570 -0.07084 3.11858 3.03439 -0.05937 0.00888 -3.13868 -3.09648 0.03915 0.00018 3.09423 -3.09529 -0.00124 0.00754 3.14029 -3.11346 0.01929 0.00302 -3.14133 -3.13254 0.00631 -0.01134 3.13300 3.13909 0.00025 -0.00018 0.00025 0.00012 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00074 0.00023 0.00021 -0.00046 0.00072 0.00001 -0.00016 -0.00003 0.00003 0.00005 -0.00006 0.00025 -0.00002 0.00001 -0.00002 0.00002 -0.00011 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00028 0.00036 -0.00052 0.00007 -0.00016 0.00044 -0.00006 0.00016 -0.00005 0.00001 -0.00008 0.00005 -0.00005 -0.00003 0.00010 0.00001 0.00039 -0.00023 -0.00021 0.00005 0.00003 -0.00006 0.00013 0.00040 -0.00045 -0.00003 0.00007 -0.00012 -0.00043 0.00026 -0.00019 0.00013 0.00014 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00009 0.00006 -0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00105 -0.00120 -0.00159 0.00286 0.00313 0.00300 0.00221 0.00249 0.00235 0.00252 0.00280 0.00266 -0.00032 -0.00024 -0.00018 0.00083 0.00078 0.00079 0.00043 0.00039 0.00039 0.00023 0.00010 -0.00017 0.00062 0.00049 0.00022 -0.00005 0.00015 -0.00049 -0.00029 0.00100 0.00116 0.00086 0.00100 0.00116 0.00086 0.00095 0.00111 0.00081 -0.00289 -0.00347 -0.00333 -0.00292 -0.00350 -0.00336 -0.00289 -0.00347 -0.00333 0.00008 0.00024 -0.00020 -0.00004 0.00015 0.00030 -0.00011 -0.00003 -0.00027 -0.00019 0.00005 -0.00002 0.00020 0.00014 0.00017 0.00025 0.00009 0.00017 -0.00001 0.00004 0.00008 0.00012 0.00013 0.00004 -0.00009 -0.00017 -0.00003 -0.00005 0.00004 0.00002 0.00018 0.00001 0.00013 -0.00003 -0.00016 0.00000 -0.00015 0.00002 -0.00047 0.00011 0.00003 -0.00006 0.00002 0.00001 0.00003 0.00002 0.00004 -0.00005 0.00004 -0.00007 0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00023 -0.00009 -0.00004 -0.00005 -0.00006 0.00000 0.00002 -0.00004 0.00004 -0.00002 0.00005 -0.00008 0.00015 -0.00015 0.00000 0.00003 0.00009 -0.00001 -0.00001 -0.00014 0.00002 0.00004 0.00014 -0.00006 0.00010 0.00003 -0.00012 -0.00007 0.00007 -0.00006 -0.00010 0.00002 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00018 -0.00022 -0.00017 0.00068 0.00075 0.00069 0.00090 0.00097 0.00090 0.00079 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-0.00002 0.00000 -0.00003 -0.00003 0.00010 -0.00018 0.00010 0.00004 0.00048 -0.00024 -0.00021 -0.00009 0.00006 -0.00001 0.00027 0.00034 -0.00035 -0.00001 -0.00005 -0.00019 -0.00036 0.00020 -0.00029 0.00015 0.00014 0.00008 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00006 -0.00001 0.00004 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00123 -0.00142 -0.00177 0.00354 0.00388 0.00368 0.00311 0.00345 0.00325 0.00332 0.00365 0.00346 -0.00046 -0.00035 -0.00030 0.00100 0.00074 0.00082 0.00069 0.00043 0.00050 0.00025 0.00015 -0.00023 0.00057 0.00047 0.00009 -0.00014 0.00005 -0.00049 -0.00031 0.00142 0.00145 0.00119 0.00159 0.00163 0.00137 0.00160 0.00163 0.00137 -0.00372 -0.00433 -0.00401 -0.00368 -0.00430 -0.00398 -0.00365 -0.00427 -0.00395 0.00003 0.00000 -0.00020 -0.00023 0.00022 0.00019 -0.00006 -0.00008 -0.00003 -0.00005 0.00007 0.00006 0.00004 0.00002 0.00010 0.00016 0.00013 0.00019 0.00007 0.00007 0.00005 0.00004 0.00017 0.00010 -0.00003 -0.00009 -0.00005 -0.00001 -0.00003 0.00001 -0.00008 0.00005 -0.00007 0.00005 0.00006 -0.00006 0.00003 -0.00010 3.54073 3.05115 3.09015 3.70007 2.95493 2.79262 2.73303 2.64184 2.96901 2.08532 2.08908 2.89148 2.08555 2.09527 2.08308 2.08004 2.83827 2.08910 2.70532 2.67402 2.74512 2.69406 2.59700 2.06800 2.06508 2.66061 2.07117 2.65549 2.07198 2.68486 2.06896 2.07070 1.90393 1.88076 1.77009 2.10211 1.92756 1.84998 1.96243 2.04043 2.08035 2.10937 1.97569 1.88379 1.89354 1.90028 1.92693 1.88088 2.04997 1.89045 1.88676 1.91883 1.84087 1.86861 1.96337 1.76775 1.79571 1.99240 1.97633 1.94778 1.90220 1.81779 1.81787 1.99497 1.92952 1.98732 2.09876 2.08388 2.09963 2.07590 2.06957 2.13716 2.13774 2.01276 2.13186 2.08994 2.10122 2.09104 2.10134 2.08328 2.09839 2.10668 2.07773 2.09876 2.08955 2.09693 2.09668 2.09950 2.09297 2.09072 2.73180 0.42167 -1.51728 0.47252 2.60697 -1.66013 2.48926 -1.65948 0.35661 -1.48982 0.64462 2.66072 1.51964 -2.62749 -0.54011 1.42310 -2.75562 -0.72207 -1.37764 0.72682 2.76037 -1.15336 3.10445 0.83469 1.64138 -0.38400 -2.65376 3.03092 -0.15369 0.24397 -2.94064 -1.71704 0.46859 2.48764 2.47107 -1.62649 0.39256 0.40954 2.59517 -1.66897 0.78924 -1.21261 2.81615 -1.38224 2.89910 0.64467 2.89193 0.89009 -1.36434 -1.76384 1.33198 0.30995 -2.87742 2.55079 -0.63658 -0.09380 3.08271 3.09399 -0.01269 -3.09123 0.02993 0.00457 3.12573 -0.07074 3.11874 3.03452 -0.05918 0.00895 -3.13861 -3.09643 0.03919 0.00034 3.09433 -3.09532 -0.00133 0.00749 3.14028 -3.11349 0.01930 0.00294 -3.14128 -3.13261 0.00636 -0.01127 3.13294 3.13912 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000026 0.008839 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.978915e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 2 3 4 8 9 6 9 12 7 18 19 8 20 21 22 23 10 24 11 14 13 15 13 25 26 16 27 17 28 17 29 30 1.8743 1.6144 1.6351 1.9583 1.5633 1.4778 1.4463 1.398 1.5711 1.1035 1.1055 1.53 1.1036 1.1088 1.1023 1.1007 1.502 1.1055 1.4316 1.415 1.4526 1.4256 1.3743 1.0943 1.0928 1.4079 1.096 1.4052 1.0965 1.4208 1.0948 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 2 2 2 3 3 4 1 6 6 9 5 5 5 7 7 18 6 6 6 8 8 20 1 1 1 7 7 22 2 2 2 5 5 10 9 9 11 10 10 13 5 5 13 11 11 12 10 10 16 11 11 17 14 14 17 15 15 16 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 8 4 8 8 9 9 12 12 7 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 5 10 24 10 24 24 11 14 14 13 15 15 13 25 25 12 26 26 16 27 27 17 28 28 17 29 29 16 30 30 109.0899 107.7442 101.4507 120.4408 110.4536 105.9704 112.4413 116.9011 119.1963 120.8581 113.2002 107.9351 108.4865 108.8881 110.3993 107.7642 117.4271 108.3289 108.1156 109.9461 105.471 107.0642 112.4774 101.2649 102.9067 114.1566 113.2382 111.6103 109.0087 104.1402 104.1732 114.2945 110.5455 113.8603 120.2506 119.3967 120.3005 118.9422 118.5761 122.4498 122.4827 115.3218 122.1473 119.7438 120.3953 119.8044 120.3987 119.3608 120.2301 120.7058 119.0432 120.2501 119.7217 120.1455 120.1309 120.2915 119.919 119.7892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 2 3 3 3 4 4 4 1 1 1 9 9 9 12 12 12 6 6 6 12 12 12 6 6 9 9 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 5 5 24 24 9 9 14 14 9 9 11 11 10 10 15 15 10 10 13 13 5 5 25 25 10 10 27 27 11 11 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 2 2 2 8 8 8 8 8 8 8 8 8 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 9 9 9 7 22 23 7 22 23 7 22 23 5 10 24 7 18 19 7 18 19 2 10 24 2 10 24 13 25 13 25 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 11 14 11 14 11 14 13 15 13 15 16 27 16 27 12 26 12 26 17 28 17 28 11 26 11 26 17 29 17 29 16 30 16 30 15 30 15 156.5908 24.2411 -86.8325 26.8706 149.1459 -95.3291 142.4456 -95.2791 20.2458 -85.5504 36.7249 152.2499 87.0954 -150.5239 -30.9289 81.4803 -157.928 -41.4186 -78.9722 41.6195 158.129 -66.0968 177.8632 47.837 94.0113 -22.0286 -152.0548 173.6668 -8.8085 14.0066 -168.4687 -98.4602 26.7651 142.463 141.4905 -93.2841 22.4138 23.3732 148.5986 -95.7035 45.4328 -69.2293 161.5832 -78.9858 166.3522 37.1647 165.9047 51.2427 -77.9448 -101.0622 76.3169 17.77 -164.851 146.1368 -36.4841 -5.3707 176.631 177.2741 -0.7242 -177.1186 1.7118 0.2591 179.0895 -4.0589 178.6813 173.858 -3.4018 0.5089 -179.8329 -177.4153 2.2429 0.0101 177.2862 -177.3472 -0.071 0.4319 179.9252 -178.3883 1.1051 0.1729 -179.9847 -179.4812 0.3613 -0.6497 179.5077 179.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.19829999999985 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.675662 0.000000 1.433795 2.490569 0.000000 1.447700 2.483070 2.515518 0.000000 3.349530 2.383992 4.617359 3.487076 0.000000 3.090980 2.884003 4.458611 3.161123 1.486545 0.000000 2.737225 2.858301 3.828048 3.391422 2.532322 1.542991 0.000000 1.760250 2.720512 2.616136 2.607737 3.456448 2.574711 1.523781 0.000000 2.708375 1.461197 3.797462 2.817950 1.476682 2.513602 3.230120 3.560109 0.000000 3.886812 2.337544 4.652976 4.107218 2.503671 3.851300 4.492792 4.875056 1.506156 0.000000 4.957394 3.318868 5.723914 5.324216 2.852801 4.310081 4.921231 5.622550 2.537122 1.409701 0.000000 4.473960 3.258964 5.591359 4.839497 1.413279 2.472234 3.176615 4.376295 2.498322 2.836931 2.443336 0.000000 5.168381 3.663287 6.100888 5.599814 2.420391 3.729725 4.328208 5.368578 2.890773 2.468674 1.453733 1.353999 0.000000 4.333668 2.994644 4.800940 4.436917 3.789222 5.016098 5.591579 5.672748 2.507743 1.404981 2.439454 4.241773 3.760613 0.000000 6.144729 4.484205 6.732613 6.527836 4.259259 5.720513 6.283047 6.927930 3.823559 2.433616 1.410712 3.731531 2.500679 2.805445 0.000000 5.642690 4.239137 5.960190 5.816064 4.920254 6.253125 6.804729 6.954557 3.791839 2.422830 2.809806 5.078462 4.263283 1.392360 2.426177 0.000000 6.426964 4.849610 6.829900 6.728182 5.105460 6.545382 7.097011 7.499253 4.303458 2.797614 2.427358 4.870070 3.767988 2.422138 1.390837 1.404415 0.000000 4.177485 3.956175 5.536400 4.151396 2.118102 1.113871 2.187989 3.428379 3.421726 4.618015 4.843825 2.658978 4.000277 5.862640 6.223838 7.028327 7.178550 0.000000 2.888787 3.090298 4.313802 2.474755 2.124010 1.118383 2.212975 2.650212 2.682230 4.144093 4.873919 3.377714 4.535608 5.102302 6.262761 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-720.1839 -354.0352 -25.1220 54.3335 -21.9368 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.874315 0.000000 1.614420 2.845818 0.000000 1.635108 2.838077 2.820421 0.000000 3.491816 2.451251 4.952336 3.711576 0.000000 3.269811 3.037920 4.814899 3.372773 1.477781 0.000000 2.909767 3.039577 4.163340 3.617152 2.545868 1.571094 0.000000 1.958270 2.967357 2.941210 2.875829 3.521388 2.650234 1.530011 0.000000 2.862514 1.563291 4.178003 3.037571 1.446328 2.491948 3.281094 3.693734 0.000000 4.063958 2.418113 5.088071 4.283834 2.477010 3.832204 4.612236 5.075749 1.502038 0.000000 5.156286 3.366544 6.161672 5.547588 2.846945 4.319883 5.064863 5.827500 2.544049 1.431601 0.000000 4.655740 3.318982 5.974783 5.079033 1.398006 2.480687 3.259043 4.485712 2.473961 2.829204 2.445343 0.000000 5.372008 3.708064 6.517944 5.856503 2.430365 3.760705 4.460183 5.535695 2.893901 2.484438 1.452648 1.374282 0.000000 4.504816 3.095557 5.254890 4.549590 3.766758 4.991736 5.731863 5.914213 2.518924 1.415030 2.468992 4.241859 3.784876 0.000000 6.344786 4.520883 7.174202 6.734032 4.268506 5.743684 6.459000 7.165573 3.838287 2.456509 1.425647 3.759282 2.522905 2.827661 0.000000 5.825647 4.322272 6.414983 5.935789 4.918561 6.251544 6.982617 7.227968 3.816852 2.449657 2.849845 5.100756 4.301278 1.407933 2.450991 0.000000 6.625341 4.906620 7.283513 6.896761 5.115845 6.563502 7.288815 7.770141 4.329289 2.828412 2.460297 4.902095 3.803067 2.446305 1.405222 1.420782 0.000000 4.348932 4.083653 5.881083 4.344160 2.099020 1.103502 2.192836 3.476560 3.374376 4.550738 4.800563 2.631283 3.986260 5.783250 6.192135 6.965939 7.136433 0.000000 3.027308 3.230971 4.627714 2.624438 2.107606 1.105504 2.213881 2.723312 2.626508 4.057314 4.825801 3.356329 4.524545 4.992792 6.215883 6.334360 6.852865 1.784448 0.000000 3.268524 2.889096 4.317874 4.284113 2.579343 2.185605 1.103632 2.170484 3.306316 4.392872 4.616025 2.890593 3.924921 5.581379 5.940840 6.707732 6.854594 2.736849 3.054565 0.000000 3.846404 4.147173 5.005460 4.426010 3.386079 2.186546 1.108767 2.115501 4.309912 5.631646 5.976564 3.912263 5.194035 6.794455 7.372594 8.036207 8.282684 2.309374 2.774283 1.779192 0.000000 2.427612 3.799177 3.354561 2.792548 4.156889 3.045877 2.221811 1.102323 4.336453 5.794719 6.647079 5.239529 6.371050 6.553253 8.007298 7.920495 8.560412 3.736623 2.781876 3.110327 2.447859 0.000000 2.451387 3.395403 2.838541 3.694769 4.311503 3.587362 2.209397 1.100711 4.425957 5.673503 6.339587 5.092799 6.038720 6.475148 7.608320 7.714705 8.211352 4.359635 3.800356 2.430264 2.611760 1.822198 0.000000 2.732064 2.124239 4.117419 2.311094 2.106264 2.691026 3.627221 3.783837 1.105521 2.195835 3.429176 3.349083 3.867400 2.743617 4.615966 4.128051 4.892080 3.577148 2.348633 3.949373 4.596953 4.169537 4.649765 0.000000 5.246454 4.136673 6.582585 5.691797 2.112032 2.610131 3.232167 4.664721 3.424608 3.921986 3.457144 1.094340 2.164881 5.333949 4.677146 6.179882 5.901874 2.357269 3.618072 2.865145 3.584519 5.362409 5.231449 4.203953 0.000000 6.379572 4.706920 7.471477 6.928036 3.412244 4.619030 5.224899 6.398696 3.984757 3.478544 2.216024 2.139104 1.092794 4.677939 2.783442 4.962285 4.181295 4.671010 5.464973 4.582495 5.834203 7.260402 6.823687 4.955836 2.499835 0.000000 4.091127 3.094545 4.742942 3.922790 4.110038 5.102891 5.796598 5.726064 2.713021 2.173570 3.457662 4.873672 4.656364 1.096020 3.923519 2.176552 3.442800 5.984785 4.887420 5.805702 6.867494 6.237418 6.312475 2.545072 5.937506 5.624194 0.000000 7.231267 5.380134 8.063797 7.693536 4.905465 6.355546 7.030969 7.872518 4.719502 3.448715 2.180002 4.112869 2.750718 3.924110 1.096455 3.446378 2.174687 6.671286 6.944340 6.417495 7.861484 8.752421 8.268328 5.561994 4.858055 2.560133 5.019964 0.000000 6.412324 5.084044 6.836430 6.426813 5.891350 7.160385 7.872924 7.976607 4.692053 3.441834 3.944690 6.167904 5.396016 2.174677 3.441618 1.094849 2.186094 7.915482 7.137291 7.644479 8.945465 8.615432 8.444056 4.838504 7.252513 6.042382 2.509647 4.349547 0.000000 7.666540 5.951416 8.235687 7.947554 6.184357 7.641462 8.352733 8.835626 5.424845 3.924167 3.451644 5.878780 4.689913 3.437656 2.170572 2.183172 1.095767 8.182957 7.942727 7.874731 9.338100 9.640861 9.238678 5.969409 6.833452 4.888359 4.347100 2.504141 2.514763 0.000000 0.7710555 0.3124212 0.2471257 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= 200 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 8016 LenP2D= 26259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1141.71992055855 -1141.72488938403 -0.004968825482 -1142.10172686609 -0.376837482063 -1142.01864333336 0.083083532734 -1142.24476581512 -0.226122481764 -1142.27749207660 -0.032726261474 -1142.28183988476 -0.004347808165 -1142.28296562045 -0.001125735691 -1142.28301136595 -0.000045745503 -1142.28301591275 -0.000004546800 -1142.28285422157 0.000161691188 -1142.28285439681 -0.000000175243 -1142.28285447121 -0.000000074404 -1142.28285483547 -0.000000364257 -1142.28285485106 -0.000000015594 -1142.28285485187 -0.000000000804 -1142.28285485201 -0.000000000140 -1142.28285485202 -0.000000000013 -1142.28285485201 0.000000000008 -1142.28285485 19 1.139495609422e+03 -5.514667813963e+03 1.816468988786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31422544e-01 -2.11000564e+00 -3.15721868e-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 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 -0.010897606 -0.100891694 0.019421274 -0.037708905 -0.011895376 0.042935938 0.059835244 0.126836071 0.137828521 -0.007307614 0.056786822 -0.180861075 -0.002892320 -0.003761401 0.003844800 -0.008870058 -0.002821454 -0.018482698 -0.000615428 -0.012800807 0.008811055 0.051237622 -0.058494290 0.009246889 -0.013413243 -0.015824416 -0.025505935 0.003435681 0.003790792 -0.008830986 0.003634872 -0.013324675 -0.001967448 0.011886106 0.003078203 -0.013584915 -0.013828682 0.003162176 0.010186625 0.007580418 0.001253100 -0.005537394 -0.001902145 -0.003273740 0.001971948 -0.004705540 0.010014653 0.002036618 -0.009846347 0.002738870 0.004558647 -0.002281333 0.004171615 0.004651688 -0.002128695 -0.003399215 0.006286085 0.000223968 0.001621900 -0.005770222 0.001343492 0.004401471 -0.000765021 -0.008756259 0.008136287 -0.001307670 -0.009184141 0.006912486 -0.001649642 0.000099655 -0.004901359 0.009906052 0.001460923 0.000639143 -0.001197811 -0.000491458 -0.005512937 0.001425610 0.002321418 0.002606005 -0.001466156 -0.002825783 -0.004690962 0.001702081 -0.001430502 0.004676941 0.000362121 -0.003973336 0.000765791 0.001751019 0.180861075 0.033106108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.37064939789 -1142.37065786063 -0.000008462738 -1142.37065337955 0.000004481084 -1142.37065806592 -0.000004686375 -1142.37065819208 -0.000000126158 -1142.37065820893 -0.000000016849 -1142.37065821192 -0.000000002995 -1142.37065821224 -0.000000000316 -1142.37065821227 -0.000000000030 -1142.37065821230 -0.000000000032 -1142.37065821 10 1.137722936201e+03 -5.411759088919e+03 1.766659846252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 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1.79614 1.79715 1.79575 0.21005 0.20937 0.20824 0.67566 0.69793 0.69369 0.49907 0.43396 0.25493 1.13284 0.85885 0.97627 0.96545 0.91661 1.25560 1.09324 0.32659 0.48208 0.39225 1.13289 0.85884 0.98522 1.01626 1.12255 1.10334 1.02684 0.45036 0.42419 0.39219 1.13286 0.85893 0.97701 1.02024 1.19542 1.21789 0.84793 0.49455 0.50111 0.30507 1.15917 0.83111 0.82220 0.68837 0.99704 0.95765 1.13019 0.16915 -0.00717 0.32209 1.17432 0.81421 0.73177 0.66261 0.77905 0.96785 0.88870 0.05524 0.21930 0.12648 1.17429 0.81427 0.72641 0.61133 0.88778 0.86308 0.91265 0.11428 0.11129 0.14009 1.17443 0.81403 0.73246 0.75283 0.86416 0.77466 0.97320 0.15740 0.07965 0.26486 1.17450 0.81382 0.74422 0.69106 0.85857 0.82052 0.84617 0.04315 0.13164 0.16922 1.17431 0.81381 0.74874 0.45257 0.86097 0.92991 0.81975 -0.15514 -0.14324 0.16095 1.17436 0.81386 0.75589 0.44078 0.89985 0.91267 0.79131 -0.12282 -0.16223 0.13727 1.17438 0.81417 0.76163 0.45286 0.89431 0.88058 0.81833 0.08666 0.10121 0.18606 1.17426 0.81409 0.73921 0.55753 0.89241 0.91239 0.84755 0.12560 0.11190 0.23623 1.17438 0.81400 0.75426 0.56027 0.90550 0.92484 0.78314 0.11353 0.11328 0.22402 1.17437 0.81403 0.75162 0.55053 0.88940 0.93066 0.79524 0.12536 0.14711 0.23351 1.17440 0.81416 0.75398 0.52732 0.88883 0.93275 0.78667 0.03997 0.13536 0.19795 1.17442 0.81414 0.75638 0.53087 0.90796 0.91309 0.78022 0.15781 -0.02298 0.21682 0.51506 0.25423 0.50866 0.23275 0.50873 0.22422 0.50745 0.26085 0.50546 0.20235 0.50449 0.21365 0.50907 0.18448 0.51668 0.24691 0.51338 0.25214 0.51452 0.23575 0.51568 0.25168 0.51551 0.25274 0.51596 0.25517 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 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 1.050507 -0.399773 -0.512675 -0.550994 -0.069811 -0.419515 -0.355470 -0.587693 -0.292879 0.337359 0.359058 -0.170202 -0.411173 -0.367223 -0.411816 -0.251402 -0.228721 0.230702 0.258590 0.267053 0.231699 0.292189 0.281862 0.306455 0.236408 0.234479 0.249730 0.232641 0.231747 0.228870 0.00000 -7.65866497e-02 -2.50834148e+00 -5.45861737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1947 -6.3756 -1.3874 6.5277 -95.8235 -106.6026 -113.8806 -18.4061 -6.9186 0.4146 9.6121 -1.1670 -8.4450 -18.4061 -6.9186 0.4146 19.6181 -117.6015 29.5365 -34.2128 -64.0830 27.9509 7.0028 -46.5847 5.5769 3.8122 -3648.1067 -1478.3195 -524.5642 -159.3210 80.5019 -126.6341 -79.4881 263.8349 -74.9909 -928.8562 -773.4407 -372.9878 -33.6790 49.3326 -34.8044 0 -1142.3706582 3.837E-9 5.284E-5 7.1463432,-0.8676709,-6.2786723,-13.6844527,-5.1437824,0.3082425 C01 [X(C12H13N1O3S1)] -0.0765866 -2.5083415 -0.5458617 @ -0.000254145 -0.000225507 -0.000014341 0.000185768 0.000030549 -0.000085671 0.000112246 0.000145499 0.000170057 -0.000023922 0.000022281 -0.000117135 0.000037011 -0.000032154 0.000008862 -0.000046984 -0.000002435 -0.000001935 0.000022339 0.000031367 -0.000004678 0.000003926 -0.000022896 0.000002254 -0.000032766 0.000041929 0.000040485 0.000000607 -0.000010388 -0.000017960 -0.000008223 0.000019836 0.000001730 -0.000011590 0.000015808 -0.000014613 0.000019628 -0.000012549 0.000000921 0.000006817 0.000003610 -0.000005208 0.000001302 -0.000007424 0.000008072 0.000001647 0.000000599 0.000007586 0.000003309 0.000010645 -0.000006335 -0.000003011 -0.000005079 0.000004030 -0.000000670 -0.000008321 -0.000002652 0.000000389 -0.000011999 -0.000002144 -0.000008571 -0.000011384 -0.000008759 0.000012600 -0.000007474 0.000010275 -0.000010957 0.000007651 0.000001634 -0.000003629 -0.000004309 0.000000633 -0.000004901 -0.000001335 0.000008107 -0.000008098 0.000008556 0.000008882 0.000000880 0.000002643 -0.000002636 0.000001955 0.000009711 0.000005801 0.000003209 0.000003835 -0.000000666 0.000003833 0.000008734 0.000005403 238.19829999999985 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000085007 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17399.inp" -scrdir="/scratch/" chk=000085007-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 000085007 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 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 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 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 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| 0.000338 0.000077 0.034199 0.010992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.310415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.0055941048 204 472 204 66 66 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 30 30 30 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.874315 0.000000 1.614421 2.845818 0.000000 1.635108 2.838078 2.820421 0.000000 3.491816 2.451251 4.952336 3.711576 0.000000 3.269811 3.037921 4.814899 3.372773 1.477781 0.000000 2.909767 3.039577 4.163341 3.617153 2.545868 1.571094 0.000000 1.958270 2.967357 2.941211 2.875829 3.521388 2.650234 1.530011 0.000000 2.862514 1.563291 4.178004 3.037572 1.446327 2.491948 3.281095 3.693734 0.000000 4.063958 2.418112 5.088071 4.283834 2.477010 3.832203 4.612236 5.075749 1.502037 0.000000 5.156286 3.366543 6.161672 5.547588 2.846944 4.319883 5.064862 5.827499 2.544048 1.431601 0.000000 4.655740 3.318983 5.974783 5.079033 1.398007 2.480687 3.259043 4.485711 2.473961 2.829204 2.445343 0.000000 5.372008 3.708063 6.517944 5.856503 2.430364 3.760705 4.460182 5.535694 2.893900 2.484438 1.452648 1.374282 0.000000 4.504816 3.095557 5.254890 4.549591 3.766757 4.991736 5.731863 5.914213 2.518924 1.415030 2.468993 4.241860 3.784876 0.000000 6.344787 4.520883 7.174203 6.734033 4.268506 5.743684 6.459000 7.165573 3.838287 2.456509 1.425647 3.759282 2.522905 2.827662 0.000000 5.825647 4.322272 6.414984 5.935790 4.918561 6.251544 6.982617 7.227968 3.816852 2.449658 2.849845 5.100756 4.301278 1.407934 2.450991 0.000000 6.625341 4.906620 7.283513 6.896761 5.115845 6.563502 7.288815 7.770141 4.329288 2.828412 2.460297 4.902096 3.803068 2.446306 1.405223 1.420782 0.000000 4.348932 4.083653 5.881084 4.344161 2.099020 1.103502 2.192836 3.476560 3.374377 4.550738 4.800562 2.631283 3.986259 5.783250 6.192135 6.965939 7.136433 0.000000 3.027308 3.230972 4.627714 2.624438 2.107606 1.105504 2.213881 2.723312 2.626508 4.057314 4.825800 3.356329 4.524545 4.992792 6.215883 6.334360 6.852865 1.784449 0.000000 3.268524 2.889097 4.317875 4.284114 2.579344 2.185606 1.103632 2.170484 3.306316 4.392872 4.616026 2.890593 3.924921 5.581380 5.940841 6.707733 6.854595 2.736849 3.054565 0.000000 3.846404 4.147173 5.005461 4.426011 3.386079 2.186547 1.108767 2.115501 4.309912 5.631646 5.976564 3.912262 5.194035 6.794455 7.372594 8.036208 8.282684 2.309374 2.774283 1.779191 0.000000 2.427612 3.799177 3.354561 2.792548 4.156889 3.045877 2.221811 1.102323 4.336453 5.794718 6.647079 5.239529 6.371050 6.553253 8.007298 7.920495 8.560412 3.736623 2.781876 3.110327 2.447860 0.000000 2.451388 3.395404 2.838541 3.694770 4.311504 3.587363 2.209398 1.100712 4.425957 5.673504 6.339587 5.092800 6.038721 6.475149 7.608321 7.714705 8.211353 4.359636 3.800356 2.430264 2.611760 1.822198 0.000000 2.732063 2.124239 4.117419 2.311095 2.106263 2.691026 3.627221 3.783836 1.105521 2.195835 3.429175 3.349083 3.867399 2.743617 4.615967 4.128051 4.892080 3.577148 2.348633 3.949373 4.596953 4.169536 4.649765 0.000000 5.246454 4.136673 6.582586 5.691798 2.112033 2.610130 3.232167 4.664721 3.424609 3.921986 3.457143 1.094340 2.164881 5.333949 4.677147 6.179882 5.901874 2.357269 3.618072 2.865146 3.584519 5.362409 5.231449 4.203953 0.000000 6.379572 4.706920 7.471477 6.928037 3.412244 4.619029 5.224898 6.398695 3.984757 3.478544 2.216024 2.139104 1.092794 4.677940 2.783442 4.962285 4.181295 4.671009 5.464973 4.582495 5.834203 7.260402 6.823687 4.955836 2.499835 0.000000 4.091127 3.094545 4.742942 3.922790 4.110037 5.102890 5.796597 5.726063 2.713020 2.173569 3.457661 4.873672 4.656363 1.096019 3.923519 2.176552 3.442800 5.984784 4.887419 5.805702 6.867494 6.237418 6.312475 2.545072 5.937506 5.624194 0.000000 7.231267 5.380134 8.063797 7.693536 4.905465 6.355545 7.030968 7.872517 4.719501 3.448715 2.180002 4.112869 2.750718 3.924110 1.096454 3.446377 2.174687 6.671285 6.944340 6.417495 7.861484 8.752421 8.268328 5.561994 4.858054 2.560133 5.019963 0.000000 6.412324 5.084044 6.836431 6.426813 5.891350 7.160385 7.872924 7.976607 4.692052 3.441834 3.944690 6.167904 5.396016 2.174677 3.441618 1.094849 2.186094 7.915482 7.137291 7.644479 8.945466 8.615432 8.444057 4.838505 7.252513 6.042382 2.509648 4.349546 0.000000 7.666540 5.951415 8.235687 7.947555 6.184356 7.641462 8.352732 8.835625 5.424844 3.924167 3.451644 5.878780 4.689912 3.437656 2.170571 2.183172 1.095767 8.182957 7.942727 7.874731 9.338099 9.640861 9.238678 5.969409 6.833451 4.888359 4.347100 2.504140 2.514763 0.000000 C12H13NO3S 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 0 238.19829999999985 AuxInfo=1/0/N:17,16,7,15,14,13,6,12,8,11,10,9,5,3,4,2,1/E:(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,10.3,11.3,14.1,15.1/rA:30SOO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s6;s1s7;s2s5;s9;s10;s5;s11s12;s10;s11;s14;s15s16;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7710554 0.3124212 0.2471257 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= 8778 NPrTT= 44351 LenC2= 8016 LenP2D= 26259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1141.76563997273 -1141.46621270771 0.299427265020 -1141.58988075757 -0.123668049859 -1141.12519453604 0.464686221530 -1142.21596228842 -1.090767752381 -1142.15705274354 0.058909544882 -1142.34122658619 -0.184173842652 -1142.36568524573 -0.024458659540 -1142.36966235234 -0.003977106615 -1142.37034434104 -0.000681988690 -1142.37044015284 -0.000095811809 -1142.37045860169 -0.000018448847 -1142.37046085740 -0.000002255709 -1142.37065018732 -0.000189329920 -1142.37065062045 -0.000000433133 -1142.37065038138 0.000000239073 -1142.37065075450 -0.000000373117 -1142.37065081217 -0.000000057676 -1142.37065081664 -0.000000004468 -1142.37065081702 -0.000000000384 -1142.37065081707 -0.000000000047 -1142.37065081707 0.000000000004 -1142.37065081706 0.000000000004 -1142.37065082 23 1.137722966342e+03 -5.411759068125e+03 1.766659856861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940958. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 8.68D+02 1.63D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 2.56D+02 3.86D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 1.01D+00 2.06D-01. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 4.80D-04 3.22D-03. 72 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 9.50D-08 3.00D-05. 12 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 1.10D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 1.71D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 447 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.776 7.214 188.784 7.690 -5.928 108.360 521.684 -12.371 429.783 34.595 -3.730 260.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1937.900S Thu Oct 5 05:56:00 2017 -88.29957 -18.79203 -18.77660 -18.77310 -14.05377 -9.99877 -9.96979 -9.96589 -9.95175 -9.94483 -9.92498 -9.92362 -9.91110 -9.91025 -9.90877 -9.90765 -9.90557 -7.89059 -5.91056 -5.90893 -5.90757 -0.98620 -0.92428 -0.88810 -0.87324 -0.79045 -0.76368 -0.72721 -0.70583 -0.68077 -0.66618 -0.63428 -0.59692 -0.56955 -0.56512 -0.54882 -0.49242 -0.48408 -0.47992 -0.47408 -0.45117 -0.44632 -0.42759 -0.41860 -0.41232 -0.40081 -0.39717 -0.38970 -0.38373 -0.37499 -0.36300 -0.35518 -0.35237 -0.34276 -0.32641 -0.31212 -0.30481 -0.30025 -0.26707 -0.25852 -0.25045 -0.24814 -0.24496 -0.24269 -0.22562 -0.18000 -0.11514 -0.06310 -0.05534 -0.04258 -0.02095 0.00353 0.01155 0.05137 0.07008 0.07669 0.07952 0.08772 0.10010 0.10372 0.10610 0.11701 0.12447 0.13068 0.13602 0.13758 0.14280 0.16037 0.17725 0.17886 0.18283 0.20063 0.20665 0.21953 0.22722 0.23380 0.24292 0.24520 0.25214 0.26735 0.27290 0.27653 0.28715 0.29627 0.30141 0.31015 0.31738 0.32240 0.34431 0.34765 0.35035 0.35855 0.36227 0.36386 0.37225 0.37879 0.38687 0.39759 0.40340 0.40794 0.41535 0.42279 0.44097 0.45424 0.46200 0.48138 0.48564 0.49467 0.50597 0.52662 0.53532 0.55254 0.56452 0.58528 0.59945 0.61582 0.62306 0.62665 0.63800 0.67044 0.68143 0.69747 0.71373 0.74246 0.74558 0.75456 0.76779 0.77639 0.78646 0.81435 0.84123 0.85487 0.87169 0.89316 0.91384 0.92683 0.94569 0.95695 0.97100 0.97850 1.00044 1.01550 1.03567 1.05969 1.07025 1.09269 1.09815 1.11284 1.13011 1.13163 1.16898 1.18016 1.22654 1.26881 1.28971 1.30235 1.32382 1.38557 1.40416 1.45136 1.47689 1.53152 1.71404 5.05925 5.07537 5.13551 7.30512 22.30584 22.45242 22.47362 22.53727 22.56674 22.57734 22.61349 22.64074 22.67010 22.70426 22.72801 22.78158 31.49130 41.40182 41.41901 41.51106 191.52530 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 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 1.050547 -0.399823 -0.512678 -0.551034 -0.069940 -0.419578 -0.355575 -0.587690 -0.292680 0.337383 0.358941 -0.170220 -0.411107 -0.367171 -0.411763 -0.251398 -0.228781 0.230718 0.258610 0.267100 0.231724 0.292204 0.281875 0.306459 0.236423 0.234434 0.249747 0.232616 0.231748 0.228911 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 O N C C C C C C C C C C C C 1.050547 -0.399823 -0.512678 -0.551034 -0.069940 0.069749 0.143249 -0.013611 0.013779 0.337383 0.358941 0.066203 -0.176673 -0.117423 -0.179147 -0.019651 0.000130 0.00000 -2.82959152e-02 2.56567035e+00 1.08336275e-01 2.63776221e+02 7.21394347e+00 1.88784220e+02 7.68984249e+00 -5.92772426e+00 1.08359965e+02 -9.0461 -0.0016 -0.0014 -0.0009 5.6518 8.3014 47.9629 63.1185 81.4708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.9323 63.0293 81.4125 120.4094 149.8911 174.7990 189.2321 202.4874 238.3108 261.6148 277.9510 297.7542 327.8520 345.6969 390.0430 413.7772 421.5383 438.1757 469.3372 486.0021 524.1556 528.3350 559.7643 589.3672 631.1420 683.6890 703.8916 740.5327 762.5670 788.9437 793.3742 794.1152 827.0607 844.2051 868.4096 882.9437 918.7119 936.2782 946.9365 960.2558 971.6607 989.8657 1014.4504 1033.1676 1060.9039 1105.7828 1127.0273 1147.6541 1172.5395 1178.7622 1207.5227 1220.1602 1231.8622 1238.8834 1272.1927 1278.2915 1303.5107 1336.7197 1343.8532 1356.0754 1382.8709 1393.4544 1416.8947 1431.3590 1437.5687 1453.3479 1473.0805 1495.5916 1564.9621 1617.9467 1633.8398 2988.0393 3011.0534 3021.3070 3046.2162 3071.4676 3077.1739 3124.1055 3134.1057 3142.2762 3146.2249 3148.1684 3166.2765 3178.0603 4.9666 4.0735 5.6529 5.0602 4.4165 5.8955 4.1633 4.7152 5.7589 5.4329 4.5792 3.3528 5.1569 10.3424 3.6970 3.4215 7.8069 3.9412 3.8010 4.2347 5.9112 3.9775 4.3418 3.6834 6.6754 5.1671 3.9009 1.3362 2.8366 1.7414 2.7800 2.2570 4.9549 2.9766 3.1624 1.6487 1.3029 4.9655 3.7203 1.4715 2.1054 1.3375 2.3153 2.2616 2.7833 2.1057 1.4521 1.5100 1.2370 1.2631 1.3267 1.9780 1.6198 1.4777 1.4312 1.3484 1.1381 1.5157 1.5205 1.2703 1.4844 8.1922 1.1040 1.9976 1.0857 1.9810 1.2006 3.1875 5.9803 6.4412 6.3188 1.0649 1.0617 1.0882 1.0578 1.0965 1.1043 1.0861 1.0890 1.1102 1.0949 1.0878 1.1004 1.0986 0.0067 0.0095 0.0221 0.0432 0.0585 0.1061 0.0878 0.1139 0.1927 0.2191 0.2084 0.1751 0.3266 0.7282 0.3314 0.3451 0.8173 0.4458 0.4933 0.5893 0.9569 0.6542 0.8015 0.7538 1.5667 1.4230 1.1388 0.4317 0.9719 0.6386 1.0310 0.8386 1.9969 1.2499 1.4051 0.7573 0.6479 2.5646 1.9655 0.7994 1.1712 0.7721 1.4038 1.4223 1.8457 1.5170 1.0867 1.1718 1.0020 1.0340 1.1397 1.7350 1.4483 1.3363 1.3648 1.2982 1.1394 1.5957 1.6179 1.3763 1.6725 9.3721 1.3058 2.4113 1.3220 2.4653 1.5350 4.2007 8.6294 9.9345 9.9381 5.6021 5.6715 5.8526 5.7834 6.0946 6.1606 6.2457 6.3025 6.4588 6.3858 6.3520 6.4999 6.5377 4.9759 1.3630 1.1652 4.2654 0.4329 6.8194 2.3403 5.7329 12.8358 7.7744 11.2646 3.4022 5.3124 1.3674 25.5189 2.3231 149.0224 18.4295 8.1390 9.9459 0.3356 11.4347 138.6431 1.2083 12.8612 95.3446 3.0761 2.6569 13.1260 74.3855 34.5632 33.8074 34.5431 21.8287 2.7570 8.7013 0.7881 91.2269 33.1911 1.5649 4.3617 0.4291 17.0672 6.0060 2.7470 5.7783 11.2321 10.3194 15.1695 20.3791 41.2173 4.4013 6.2214 12.6190 4.4918 4.5949 26.6068 2.0668 10.3238 22.4099 15.2009 6.3481 11.1359 8.3472 8.5098 13.2803 29.0043 28.8883 9.8803 5.8529 80.4380 12.1135 32.5487 10.3564 3.3903 11.5103 9.9512 4.2190 1.4430 0.8366 28.6805 1.1929 31.5576 15.1656 16 8 8 8 7 6 6 6 6 6 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