Gaussian 09 GINC-KIMIK2111 CBGUSER 000153476 EM64L-G09RevD.01 1-Sep-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 326.26189999999974 0 1 AuxInfo=1/0/N:22,24,20,15,17,21,18,14,13,16,23,12,19,10,8,7,9,11,6,5,4,2,3,1/E:(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:41SO1O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s9;s4s8s10;;s8s12;s7;s12;s9;s12s14;s10;s6s16;s15;s18s19;s20;s5s6;s23;s13;s14;s15;s15;s16;s17;s18;s20;s20;s21;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4287.inp" -scrdir="/scratch/" chk=000153476.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153476 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 20 21 22 22 22 23 24 24 24 2 3 7 9 11 23 19 23 38 8 14 11 13 10 16 11 18 13 15 17 25 17 26 20 27 28 19 29 30 21 31 21 22 32 33 34 35 36 37 24 39 40 41 1.4498 1.4498 1.7462 1.7461 1.2289 1.2268 1.3949 1.4014 1.0179 1.39 1.398 1.4817 1.4036 1.39 1.398 1.4818 1.4034 1.3977 1.492 1.3921 1.0881 1.3919 1.0865 1.5349 1.0978 1.0978 1.3918 1.0875 1.0866 1.3976 1.0876 1.3921 1.5204 1.0969 1.097 1.0813 1.0946 1.0946 1.0944 1.5082 1.0935 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 7 19 19 23 1 1 8 7 7 11 1 1 10 9 9 11 4 4 8 13 13 15 8 8 12 7 7 17 12 12 12 20 20 27 9 9 19 12 12 14 10 10 21 6 6 16 15 15 15 22 22 32 18 18 19 20 20 20 35 35 36 5 5 6 23 23 23 39 39 40 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 3 7 9 7 9 9 23 38 38 8 14 14 11 13 13 10 16 16 11 18 18 8 10 10 15 17 17 12 25 25 17 26 26 20 27 28 27 28 28 19 29 29 14 30 30 21 31 31 16 21 21 22 32 33 32 33 33 19 34 34 35 36 37 36 37 37 6 24 24 39 40 41 40 41 41 122.2439 106.4228 106.4432 106.4181 106.4396 108.2957 128.1335 115.2586 116.6078 121.1071 117.3369 121.5559 123.3842 118.1977 118.4181 121.1157 117.3324 121.5518 123.376 118.1978 118.4262 118.6609 118.6179 122.7212 119.9206 120.1516 119.9277 120.7015 120.5955 118.7029 119.6253 121.0547 119.32 112.2345 109.6623 109.7552 109.7816 109.7395 105.4441 119.6219 120.2737 120.1044 119.7679 120.8271 119.4049 120.7112 121.2367 118.0521 120.1252 120.1013 119.7735 111.9401 109.9503 109.9845 109.12 108.9625 106.7379 120.1438 115.6471 124.2091 110.9634 110.9503 110.2888 108.3239 108.1046 108.1069 127.4328 120.7961 111.7709 109.7289 109.8181 109.843 108.9943 109.5433 108.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 3 3 9 9 2 2 3 3 7 7 23 23 38 38 19 19 38 38 1 1 14 14 1 1 8 8 7 7 13 13 7 7 11 11 1 1 16 16 1 1 10 10 9 9 18 18 9 9 11 11 15 15 17 17 13 13 13 17 17 17 13 13 15 15 7 7 26 26 12 12 12 27 27 27 28 28 28 9 9 29 29 10 10 31 31 6 6 16 16 15 15 15 32 32 32 33 33 33 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 7 7 7 7 7 7 9 9 9 9 9 9 19 19 19 19 23 23 23 23 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 18 18 18 18 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 8 14 8 14 8 14 10 16 10 16 10 16 16 21 16 21 5 24 5 24 11 13 11 13 17 26 17 26 4 10 4 10 12 25 12 25 11 18 11 18 19 29 19 29 4 8 4 8 21 31 21 31 8 25 8 25 20 27 28 20 27 28 14 30 14 30 12 30 12 30 22 32 33 22 32 33 22 32 33 6 21 6 21 19 34 19 34 18 34 18 34 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 -114.0474 65.911 114.1387 -65.9029 0.0489 -179.9927 114.0528 -65.9655 -114.1057 65.876 -0.0301 179.9517 -179.9469 0.0019 0.0503 179.9992 0.1868 179.9957 -179.8104 -0.0015 -0.0143 179.9553 -179.971 -0.0014 -179.9809 0.068 -0.0227 -179.9738 179.9251 -0.0479 -0.0444 179.9825 0.0254 179.8619 179.9965 -0.1669 -0.0241 -179.995 179.9949 0.024 -179.9884 -0.0039 -0.0068 179.9777 -179.9041 0.0689 0.0667 -179.9602 -0.0271 179.9846 -179.9995 0.0122 179.9131 0.0735 -0.0255 -179.8651 -90.0031 32.2952 147.6863 89.9357 -147.766 -32.3749 0.0011 179.8825 -179.9375 -0.0561 0.0226 -179.8605 179.9746 0.0915 178.6009 -59.9404 57.3187 56.3703 177.829 -64.9119 -59.0796 62.379 179.6381 179.9412 -0.0078 -0.0433 -179.9923 0.0133 179.9951 -179.9981 -0.0163 -179.9445 0.0754 0.0046 -179.9756 -60.3008 60.1763 179.9349 177.7635 -61.7594 57.9993 61.5694 -177.9535 -58.1949 117.9633 -1.8239 -121.5574 -61.86 178.3528 58.6193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 13223 LenP2D= 40965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.49D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00042 0.00158 0.00320 0.00481 0.00870 0.01216 0.01520 0.01598 0.01705 0.01712 0.01761 0.01817 0.01841 0.01916 0.02075 0.02086 0.02099 0.02101 0.02130 0.02142 0.02164 0.02179 0.02191 0.02247 0.02723 0.03593 0.03821 0.04084 0.04228 0.04869 0.05503 0.05581 0.05594 0.06459 0.07230 0.08442 0.08524 0.09407 0.09746 0.12114 0.12178 0.12363 0.12859 0.13466 0.14599 0.15629 0.15916 0.15976 0.15998 0.16000 0.16006 0.16024 0.16063 0.16130 0.16221 0.16404 0.16942 0.19834 0.21048 0.22335 0.22441 0.22775 0.23168 0.23445 0.23887 0.24125 0.24315 0.24499 0.24732 0.24734 0.24990 0.25802 0.26393 0.29447 0.30163 0.31130 0.31744 0.31957 0.33680 0.33907 0.33962 0.34008 0.34108 0.34190 0.34214 0.34293 0.34332 0.34400 0.34497 0.34857 0.35016 0.35090 0.35142 0.35191 0.35325 0.35680 0.35802 0.39348 0.41199 0.41636 0.41861 0.42895 0.44705 0.45011 0.45289 0.45835 0.46010 0.46211 0.46544 0.46779 0.48163 0.48704 0.56330 0.74289 0.90427 0.93464 RFO step: Lambda=-4.85584794D-09. 1 2 3 0.00411194 0.00003532 0.00000000 0.00003393 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.09528 3.08907 3.55368 3.56553 2.40131 2.38578 2.67197 2.65884 1.93289 2.67358 2.65068 2.84718 2.68201 2.67309 2.63598 2.82651 2.68917 2.67190 2.86933 2.68606 2.07107 2.66677 2.06889 2.94234 2.09153 2.09272 2.68879 2.07295 2.07136 2.65145 2.06883 2.69519 2.91498 2.09344 2.09273 2.06129 2.09043 2.09062 2.08790 2.88100 2.08591 2.08480 2.08526 2.06028 1.92307 1.90340 1.90114 1.89311 1.75847 2.24247 2.01658 2.02413 2.10355 2.02860 2.14798 2.18659 2.03939 2.05581 2.10357 2.01396 2.16249 2.18791 2.02325 2.07073 2.08689 2.09373 2.09964 2.10843 2.06757 2.10671 2.13191 2.04046 2.11080 2.06696 2.09704 2.11914 1.95410 1.92391 1.92436 1.89514 1.89560 1.86835 2.07429 2.08740 2.12146 2.11205 2.08626 2.08486 2.13507 2.04458 2.10350 2.04694 2.15467 2.08157 1.95857 1.90465 1.90251 1.91915 1.91975 1.85629 2.08941 2.11500 2.07870 1.93952 1.94052 1.93895 1.87994 1.88074 1.88151 2.14982 2.13484 1.99852 1.90057 1.90022 1.99255 1.86917 1.89785 1.89963 -2.45078 0.77213 1.54661 -1.51367 -0.44224 2.78067 2.46599 -0.75788 -1.55216 1.50716 0.44275 -2.78112 -3.14087 -0.00274 -0.00112 3.13701 -0.00375 3.13387 3.13969 -0.00587 0.16871 -3.03135 -3.05994 0.02319 3.04256 -0.10887 -0.01544 3.11632 -3.00231 0.22122 0.19824 -2.86141 -0.00360 -3.13907 3.08405 -0.05141 -0.16763 3.02971 3.06353 -0.02232 -3.04297 0.10768 0.01323 -3.11931 3.00278 -0.22107 -0.19593 2.86340 0.01004 -3.14015 -3.07976 0.05323 3.08626 -0.06170 -0.02248 3.11274 -1.57704 0.53457 2.59363 1.53096 -2.64062 -0.58156 0.03065 -3.11550 -3.07812 0.05891 -0.01239 3.13376 3.13916 0.00213 3.14021 -1.01128 1.00926 1.01204 -3.13946 -1.11891 -1.01391 1.11779 3.13833 -3.13623 0.00868 -0.00387 3.14103 0.01053 3.13878 -3.12218 0.00607 3.12504 -0.00349 -0.02008 3.13458 -1.04821 1.04567 3.14115 3.11155 -1.07776 1.01772 1.07290 -3.11641 -1.02093 1.06331 -0.96909 -3.09550 -2.07434 2.17644 0.05003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00008 0.00013 0.00001 0.00006 -0.00011 -0.00007 -0.00004 -0.00001 -0.00004 0.00002 -0.00009 -0.00003 -0.00005 -0.00001 0.00000 0.00004 -0.00005 -0.00004 -0.00002 -0.00001 -0.00093 -0.00094 -0.00090 -0.00096 -0.00097 -0.00093 0.00003 0.00004 0.00006 0.00007 -0.00003 -0.00005 0.00000 -0.00002 -0.00015 -0.00013 -0.00013 -0.00016 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00005 0.00005 0.00006 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 -0.00518 -0.00522 -0.00512 -0.00567 -0.00571 -0.00561 0.00016 -0.00017 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00020 0.00022 -0.00002 -0.00001 0.00000 -0.00005 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0.00014 0.00006 0.00003 0.00010 0.00008 -0.00014 -0.00015 -0.00004 -0.00005 -0.00088 -0.00088 -0.00083 -0.00099 -0.00098 -0.00093 0.00004 0.00004 0.00013 0.00014 0.00000 0.00000 0.00001 0.00001 -0.00047 -0.00045 -0.00044 -0.00049 -0.00047 -0.00046 -0.00050 -0.00048 -0.00048 0.00009 0.00010 0.00006 0.00007 0.00002 0.00010 0.00005 0.00013 -0.00009 -0.00017 -0.00010 -0.00018 0.00003 0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.01740 -0.01716 -0.01699 -0.01873 -0.01850 -0.01833 3.09544 3.08890 3.55365 3.56551 2.40133 2.38581 2.67198 2.65879 1.93288 2.67358 2.65069 2.84717 2.68202 2.67309 2.63599 2.82650 2.68918 2.67189 2.86932 2.68608 2.07108 2.66675 2.06889 2.94234 2.09152 2.09273 2.68878 2.07295 2.07136 2.65144 2.06883 2.69520 2.91498 2.09343 2.09272 2.06129 2.09043 2.09062 2.08790 2.88098 2.08571 2.08502 2.08523 2.06027 1.92307 1.90335 1.90113 1.89317 1.75847 2.24247 2.01657 2.02414 2.10357 2.02858 2.14798 2.18657 2.03938 2.05582 2.10358 2.01395 2.16248 2.18790 2.02325 2.07073 2.08688 2.09372 2.09968 2.10847 2.06757 2.10667 2.13191 2.04043 2.11083 2.06696 2.09703 2.11915 1.95408 1.92393 1.92436 1.89514 1.89557 1.86838 2.07430 2.08740 2.12146 2.11206 2.08626 2.08486 2.13508 2.04455 2.10352 2.04693 2.15468 2.08157 1.95856 1.90467 1.90250 1.91916 1.91973 1.85629 2.08940 2.11502 2.07869 1.93951 1.94054 1.93895 1.87994 1.88075 1.88150 2.14980 2.13469 1.99869 1.90036 1.90035 1.99277 1.86901 1.89817 1.89931 -2.45070 0.77225 1.54669 -1.51354 -0.44222 2.78073 2.46594 -0.75789 -1.55221 1.50715 0.44272 -2.78111 -3.14108 -0.00295 -0.00086 3.13727 -0.00301 3.13596 3.13996 -0.00425 0.16880 -3.03126 -3.05990 0.02323 3.04248 -0.10895 -0.01548 3.11627 -3.00252 0.22102 0.19804 -2.86160 -0.00360 -3.13905 3.08405 -0.05141 -0.16770 3.02968 3.06342 -0.02238 -3.04303 0.10765 0.01321 -3.11929 3.00298 -0.22089 -0.19579 2.86353 0.01010 -3.14012 -3.07966 0.05331 3.08612 -0.06185 -0.02251 3.11270 -1.57793 0.53369 2.59279 1.52997 -2.64160 -0.58249 0.03069 -3.11546 -3.07799 0.05905 -0.01239 3.13375 3.13917 0.00213 3.13974 -1.01173 1.00882 1.01155 -3.13992 -1.11937 -1.01441 1.11730 3.13785 -3.13614 0.00877 -0.00381 3.14109 0.01055 3.13888 -3.12214 0.00620 3.12495 -0.00366 -0.02018 3.13440 -1.04817 1.04571 3.14118 3.11156 -1.07774 1.01773 1.07291 -3.11639 -1.02092 1.04592 -0.98625 -3.11249 -2.09308 2.15794 0.03170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.028758 0.004112 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.002183e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 20 21 22 22 22 23 24 24 24 2 3 7 9 11 23 19 23 38 8 14 11 13 10 16 11 18 13 15 17 25 17 26 20 27 28 19 29 30 21 31 21 22 32 33 34 35 36 37 24 39 40 41 1.638 1.6347 1.8805 1.8868 1.2707 1.2625 1.4139 1.407 1.0228 1.4148 1.4027 1.5067 1.4193 1.4145 1.3949 1.4957 1.423 1.4139 1.5184 1.4214 1.096 1.4112 1.0948 1.557 1.1068 1.1074 1.4228 1.097 1.0961 1.4031 1.0948 1.4262 1.5425 1.1078 1.1074 1.0908 1.1062 1.1063 1.1049 1.5246 1.1038 1.1032 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 7 19 19 23 1 1 8 7 7 11 1 1 10 9 9 11 4 4 8 13 13 15 8 8 12 7 7 17 12 12 12 20 20 27 9 9 19 12 12 14 10 10 21 6 6 16 15 15 15 22 22 32 18 18 19 20 20 20 35 35 36 5 5 6 23 23 23 39 39 40 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 3 7 9 7 9 9 23 38 38 8 14 14 11 13 13 10 16 16 11 18 18 8 10 10 15 17 17 12 25 25 17 26 26 20 27 28 27 28 28 19 29 29 14 30 30 21 31 31 16 21 21 22 32 33 32 33 33 19 34 34 35 36 37 36 37 37 6 24 24 39 40 41 40 41 41 118.0453 110.1837 109.0568 108.9274 108.4673 100.753 128.4843 115.5416 115.974 120.5245 116.2304 123.0704 125.2822 116.8482 117.789 120.5256 115.3912 123.9013 125.3579 115.9238 118.6439 119.5703 119.9622 120.3008 120.8044 118.463 120.7055 122.1492 116.9098 120.9401 118.4282 120.1515 121.4179 111.9615 110.2318 110.258 108.5832 108.61 107.0488 118.8482 119.5992 121.5505 121.0118 119.5341 119.4536 122.3308 117.1457 120.5217 117.2811 123.4537 119.2649 112.2177 109.1286 109.0056 109.9593 109.9935 106.3573 119.7141 121.1807 119.1009 111.1265 111.1838 111.0934 107.7124 107.7584 107.8028 123.1754 122.3172 114.507 108.8946 108.8745 114.165 107.0957 108.7386 108.841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 3 3 9 9 2 2 3 3 7 7 23 23 38 38 19 19 38 38 1 1 14 14 1 1 8 8 7 7 13 13 7 7 11 11 1 1 16 16 1 1 10 10 9 9 18 18 9 9 11 11 15 15 17 17 13 13 13 17 17 17 13 13 15 15 7 7 26 26 12 12 12 27 27 27 28 28 28 9 9 29 29 10 10 31 31 6 6 16 16 15 15 15 32 32 32 33 33 33 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 7 7 7 7 7 7 9 9 9 9 9 9 19 19 19 19 23 23 23 23 8 8 8 8 14 14 14 14 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 11 11 11 11 18 18 18 18 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 8 14 8 14 8 14 10 16 10 16 10 16 16 21 16 21 5 24 5 24 11 13 11 13 17 26 17 26 4 10 4 10 12 25 12 25 11 18 11 18 19 29 19 29 4 8 4 8 21 31 21 31 8 25 8 25 20 27 28 20 27 28 14 30 14 30 12 30 12 30 22 32 33 22 32 33 22 32 33 6 21 6 21 19 34 19 34 18 34 18 34 35 36 37 35 36 37 35 36 37 39 40 41 39 40 -140.4191 44.2398 88.6141 -86.727 -25.3383 159.3206 141.2907 -43.4232 -88.9324 86.3537 25.3676 -159.3462 -179.9585 -0.1567 -0.0641 179.7377 -0.2148 179.5575 179.8912 -0.3365 9.6663 -173.6833 -175.3216 1.3288 174.3258 -6.2376 -0.8848 178.5518 -172.0198 12.6752 11.3583 -163.9467 -0.2064 -179.8553 176.7031 -2.9458 -9.6042 173.5894 175.5276 -1.2789 -174.3495 6.1693 0.7579 -178.7233 172.0469 -12.6666 -11.226 164.0606 0.5751 -179.9174 -176.4574 3.0501 176.8299 -3.5352 -1.2878 178.3471 -90.3578 30.6284 148.6039 87.7176 -151.2963 -33.3208 1.7563 -178.5049 -176.3633 3.3755 -0.71 179.551 179.8608 0.1218 179.9207 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.26189999999974 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2.572954 10.530888 4.748756 9.582696 11.368333 1.542541 10.926617 0.000000 6.558523 6.756288 7.103316 7.298361 1.262502 1.406998 7.829192 7.816531 4.957940 5.306696 6.767543 10.207007 9.103238 9.050468 11.585380 3.775084 10.161089 4.475746 2.540653 12.431928 3.077030 13.842552 0.000000 7.575444 7.539521 8.057457 8.777996 2.444618 2.466469 8.999732 9.133767 6.161535 6.694878 8.177747 11.490117 10.454115 10.141948 12.903865 4.851490 11.326109 5.966363 3.839568 13.763388 4.577990 15.199318 1.524557 0.000000 5.017881 6.181370 5.667044 2.417377 9.193343 8.350686 3.397039 2.150208 5.021871 4.112044 2.642405 2.189453 1.095966 3.918301 2.779773 6.370694 3.441143 4.977197 6.947778 3.516713 6.338818 4.677354 9.321052 10.739582 0.000000 2.883752 2.854922 3.596840 5.845462 9.777916 7.877226 2.169980 3.459676 4.538328 5.122311 4.762073 3.464153 3.917397 1.094811 4.744098 5.506554 2.191073 6.518847 6.830832 5.418974 7.261083 6.825145 9.241949 10.207091 5.012695 0.000000 6.704973 7.539463 7.392200 4.912782 11.512504 10.558896 4.838821 4.101527 7.131498 6.439045 5.040286 2.166285 2.697142 4.605206 1.106788 8.473496 3.420426 7.376933 9.190466 2.178911 8.692560 2.786844 11.583894 12.953276 2.513400 5.566904 0.000000 6.687493 7.236324 7.375422 6.094783 12.304144 11.058366 4.840972 4.612700 7.521687 7.143431 5.886055 2.167095 3.406394 4.104362 1.107420 8.824846 2.712097 8.272954 9.748641 2.179728 9.494202 2.788362 12.204389 13.472721 3.752105 4.826398 1.780468 0.000000 2.849861 2.779806 3.551429 5.835689 4.917696 2.664436 4.503932 5.095821 2.158853 3.457850 4.742873 7.245101 6.490000 5.486419 8.750800 1.096959 6.793237 3.913989 2.204811 9.535919 3.464959 11.042872 4.068883 4.844643 7.119449 5.429874 9.073865 9.232699 0.000000 4.968107 5.249365 5.591285 6.138604 11.461344 9.836315 3.411853 3.943144 6.280024 6.364389 5.445697 2.181258 3.430881 2.171207 2.760353 7.471387 1.096116 7.705140 8.637201 3.455081 8.733475 4.625022 11.122698 12.238168 4.353094 2.520951 3.748255 2.512790 7.628568 0.000000 5.027264 6.170965 5.668190 2.451829 4.703952 4.668101 5.045364 4.142115 3.391558 2.155277 2.661838 6.367897 4.993457 6.399077 7.442354 3.912023 6.953132 1.094779 3.444918 8.162877 2.174264 9.393440 5.171167 6.692955 4.761297 7.157520 7.181973 8.284547 5.008310 8.040532 0.000000 6.632083 7.483076 6.740924 6.252314 12.710702 11.384073 4.973039 4.817345 7.692900 7.357365 6.064957 2.775512 3.792074 4.295940 2.186771 9.047409 3.140451 8.569930 10.047954 1.107798 9.823822 2.184782 12.579758 13.850409 4.166343 4.950015 3.091503 2.530597 9.424548 3.019131 8.604897 0.000000 6.647353 7.773027 6.757449 5.109918 11.946747 10.899009 4.968537 4.329966 7.310966 6.676048 5.249272 2.772524 3.170519 4.772670 2.184895 8.703961 3.764698 7.709790 9.507107 1.107425 9.052229 2.184941 11.978688 13.345202 3.100684 5.669616 2.528284 3.090852 9.267160 4.099468 7.551551 1.773305 0.000000 5.763366 6.503699 6.379993 4.880047 2.180412 2.745564 6.482081 6.013885 3.883935 3.465225 4.687679 8.398767 7.123485 7.837430 9.629901 3.442342 8.691780 2.177896 2.176511 10.425252 1.090786 11.737636 2.781517 4.295573 7.097695 8.338422 9.465659 10.374170 4.365698 9.745529 2.523855 10.744903 9.871857 0.000000 8.780052 9.720694 9.129222 6.807600 13.740118 12.847366 6.955193 6.256582 9.342176 8.606054 7.132213 4.246290 4.870415 6.583134 2.838766 10.726068 5.293344 9.514406 11.449766 2.198451 10.886095 1.106210 13.863802 15.263889 4.552282 7.445616 2.599444 3.154473 11.324066 5.301999 9.210069 3.110702 2.550290 11.625030 0.000000 8.768486 9.488357 9.117788 7.708226 14.413682 13.264017 6.958199 6.605446 9.646018 9.148324 7.756430 4.247337 5.298512 6.243201 2.838531 11.008414 4.865173 10.228570 11.905630 2.199248 11.539979 1.106308 14.389706 15.710323 5.340197 6.909013 3.151401 2.600504 11.453974 4.511688 10.097637 2.552668 3.111321 12.379970 1.786696 0.000000 8.948146 9.906810 9.019140 7.557436 14.453060 13.390095 7.234942 6.752719 9.767872 9.179084 7.746119 4.739105 5.507938 6.719450 3.536595 11.157213 5.486383 10.209548 12.003895 2.197020 11.559117 1.104871 14.484996 15.843009 5.410270 7.445919 3.802380 3.803472 11.660189 5.343290 10.008577 2.528591 2.530087 12.367695 1.786058 1.786642 0.000000 5.116943 5.029443 5.663485 7.107917 3.222835 1.022840 6.650185 6.984471 3.919952 4.784983 6.263287 9.274650 8.358700 7.723685 10.742301 2.530309 8.971177 4.518581 2.071856 11.575001 3.382297 13.052745 2.070367 2.530952 8.807081 7.722021 10.922366 11.267793 2.323895 9.845641 5.500376 11.564779 11.227337 3.750271 13.224474 13.513920 13.686897 0.000000 8.214193 8.293048 8.514967 9.286672 2.771998 3.177940 9.679937 9.774666 6.801175 7.278561 8.752346 12.184746 11.105412 10.860504 13.596900 5.522145 12.051949 6.487252 4.479685 14.374343 5.102613 15.816125 2.152342 1.103814 11.354751 10.939045 13.647245 14.218727 5.538183 12.985622 7.151637 14.453994 13.892083 4.718687 15.880737 16.377958 16.409212 3.280452 0.000000 8.308535 8.188647 8.931332 9.314616 2.739033 3.213569 9.635373 9.727448 6.847766 7.307615 8.761211 12.033299 10.999276 10.757924 13.414353 5.572958 11.899649 6.504421 4.515063 14.356582 5.121331 15.760108 2.151646 1.103227 11.248470 10.838687 13.406275 13.948359 5.597976 12.801600 7.155965 14.492355 13.970889 4.721531 15.776680 16.242971 16.452162 3.333656 1.775241 0.000000 7.283498 7.059045 7.746489 9.062922 3.365558 2.575100 8.828292 9.132727 6.086001 6.834862 8.327045 11.427859 10.489126 9.878470 12.882161 4.706306 11.128410 6.319596 3.980396 13.742278 4.994971 15.209275 2.217943 1.103470 10.882304 9.828206 13.017777 13.394760 4.452354 11.984635 7.165116 13.748627 13.380560 4.934379 15.347251 15.671156 15.851636 2.185882 1.794055 1.794726 0.000000 0.5536601 0.0935057 0.0833171 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 13095 LenP2D= 40324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.01D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1447.40707128691 -1447.11785691686 0.289214370049 -1447.93492308479 -0.817066167929 -1447.91177263284 0.023150451950 -1448.05486704811 -0.143094415268 -1448.18176506640 -0.126898018294 -1448.18363051391 -0.001865447502 -1448.18437333564 -0.000742821734 -1448.18448699297 -0.000113657329 -1448.18448914736 -0.000002154386 -1448.18449814090 -0.000008993545 -1448.18449768445 0.000000456445 -1448.18449848712 -0.000000802663 -1448.18449867786 -0.000000190747 -1448.18449871012 -0.000000032253 -1448.18449871349 -0.000000003370 -1448.18449871367 -0.000000000184 -1448.18449871371 -0.000000000043 -1448.18449871371 0.000000000001 -1448.18449871 19 1.444822754750e+03 -7.675647911002e+03 2.642094631133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46786027e-01 -3.74919163e-01 -1.27221727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024081002 0.114308395 0.011092121 -0.028489287 -0.115942867 0.153440819 -0.011111063 -0.088629236 -0.172655827 0.012030255 0.062690168 0.005907929 0.010518355 0.048412425 0.004603569 0.000684281 -0.004716140 -0.000202468 0.035484683 0.018338012 0.003387152 0.000114889 0.006528629 -0.000110130 -0.035066982 0.031686466 0.000779651 0.011872090 0.006142051 0.001103760 -0.009047481 -0.031524257 -0.003034619 0.007354367 0.012313839 0.004938435 0.003605532 0.002093181 -0.000471091 -0.004373716 -0.012267344 -0.002051754 0.004413175 0.002430590 0.004291707 0.010514659 -0.015559507 -0.000684968 -0.002829187 -0.012303737 -0.002169727 -0.011733594 0.001902131 -0.000532777 -0.014463277 0.003547266 -0.000600837 0.001059212 0.000906259 -0.000806711 0.018391971 0.031131412 0.003672865 0.003522430 0.001365527 -0.001828239 -0.013237218 -0.039178390 -0.004024620 -0.003927113 -0.002952412 0.000023539 -0.004633462 0.004817494 0.000792000 -0.003330510 -0.005574121 -0.000465644 0.000616652 0.006835871 0.001373569 0.005474355 -0.004434204 0.000947567 -0.000172506 -0.006439587 -0.000562879 0.005295286 -0.002720299 0.000615159 0.006656171 0.002035147 0.000543419 -0.001700280 -0.006202543 -0.003598998 -0.006025062 0.002812316 -0.002691701 -0.010862337 -0.002147123 -0.000843221 0.000973357 0.006108289 0.003906974 0.005598375 -0.003546795 0.003577142 0.004309412 0.002223574 -0.005392474 -0.003904475 -0.003683126 -0.000480715 -0.002729212 -0.006040113 -0.005774923 -0.001804859 0.002481637 0.000010089 -0.003128889 -0.007248875 0.003976861 0.172655827 0.029418539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1448.27602462225 -1448.27604009472 -0.000015472469 -1448.27603944061 0.000000654110 -1448.27604013428 -0.000000693672 -1448.27604013725 -0.000000002968 -1448.27604013985 -0.000000002595 -1448.27604013994 -0.000000000097 -1448.27604013992 0.000000000025 -1448.27604013992 -0.000000000006 -1448.27604014 9 1.442168165619e+03 -7.553525366906e+03 2.582965931342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -88.298261 -18.772947 -18.765518 -18.762443 -18.759079 -14.075833 -10.037245 -10.015609 -9.997203 -9.975750 -9.970805 -9.956963 -9.954614 -9.951170 -9.945560 -9.944638 -9.940141 -9.939716 -9.934638 -9.933768 -9.926383 -9.915531 -9.908119 -9.892726 -7.890573 -5.909869 -5.908812 -5.907796 -0.981149 -0.970225 -0.967287 -0.896685 -0.870402 -0.824907 -0.817544 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1.453915 1.502838 1.656765 1.682636 5.084117 5.124698 5.196739 7.512543 22.251464 22.382124 22.401907 22.485167 22.519832 22.548835 22.558969 22.567315 22.587524 22.611905 22.637634 22.652945 22.669810 22.685219 22.692609 22.706081 22.763509 22.770290 31.460924 41.416798 41.443003 41.515776 41.537250 191.782459 121.097827 29.117036 29.117226 29.119441 29.119481 22.044595 15.958761 15.954726 15.956669 15.951178 15.951370 15.952572 15.952445 15.952796 15.955101 15.953895 15.953817 15.954506 15.952968 15.953686 15.954989 15.956694 15.958932 15.957657 18.405818 17.469462 17.473057 17.474653 2.456096 2.552486 2.607509 2.104254 2.855085 1.634700 1.550644 1.645486 1.598431 1.757279 1.675970 1.547246 1.570059 2.086681 1.568184 1.637375 1.674485 1.546208 1.578651 1.754633 1.433793 1.358790 1.560838 1.606573 1.621801 1.560746 1.378003 1.469210 1.138172 1.627133 1.588232 1.321567 1.592052 1.527864 1.209777 1.629797 1.863980 1.567980 1.164040 1.317788 1.388268 1.937792 1.655416 1.264332 1.287907 1.457518 1.473860 1.412470 1.421521 1.167610 1.686167 1.113009 1.235220 1.402229 1.373118 2.171906 2.129436 1.950342 2.301374 2.068514 2.285665 2.339456 1.822699 1.739365 1.705058 3.001514 1.628602 2.003105 2.675309 2.665140 2.013805 2.018518 1.886837 1.768648 1.044791 1.360204 1.074086 1.511599 1.297334 1.810904 1.548932 1.221918 1.248574 1.206580 1.269468 1.384948 1.469802 1.435992 1.008397 1.710597 1.464431 1.319093 1.057604 1.266235 1.399003 1.366092 1.759278 1.271063 2.166164 1.723470 1.213669 1.299543 1.426935 1.311155 1.319296 1.431618 1.261587 1.539299 1.460490 1.385110 1.617308 1.376401 1.462995 1.275580 1.377389 1.461246 1.457410 1.508099 1.760114 1.651126 1.539701 1.592923 1.856291 1.811480 1.805102 1.660455 1.918239 1.760908 1.707907 1.879199 2.196759 2.067674 1.702124 2.519505 2.102738 1.953543 1.960417 2.191379 1.745569 2.013526 2.042401 1.714659 2.088588 2.471189 2.283343 2.269243 2.360546 2.757910 2.257161 2.332796 2.273172 2.518901 2.086849 2.152716 2.213888 2.309596 2.502844 2.336621 2.505075 2.281623 2.354465 3.072822 2.270629 2.697360 2.481002 2.367095 2.410673 2.293025 2.068104 2.249443 2.464765 2.544854 2.456541 2.643581 2.664251 2.561452 2.406031 2.608111 2.844329 2.590861 2.557929 2.555252 2.411140 2.952711 2.538385 2.854921 2.766369 2.891359 2.912502 2.823634 2.862586 2.946013 3.036681 2.888972 3.036176 3.027299 2.898983 2.550723 2.670064 2.894105 2.905578 3.031466 2.852064 2.836747 2.729998 2.648814 2.913743 2.956797 3.113881 2.914243 2.852575 2.833199 2.992796 2.619878 2.616860 2.806970 2.864305 2.810924 4.710977 3.041068 3.579068 3.372982 3.039303 4.586060 5.000679 5.156957 13.883334 13.877812 13.802458 29.842774 57.411623 57.405706 57.407988 57.417352 57.411822 57.406727 57.407476 57.407330 57.386447 57.403967 57.392000 57.379413 57.395548 57.394260 57.398002 57.401676 57.386160 57.387360 80.072412 105.856886 105.855281 105.846735 105.842886 495.566689 1.442168165619D+03 PT18836S Fri Sep 1 10:53:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.829597 -0.562382 -0.562506 -0.202233 -0.210758 -0.444607 -0.114174 0.229967 -0.097354 0.290387 0.073451 0.555695 -0.532607 -0.249002 -0.556180 -0.504174 -0.419916 -0.376468 0.557518 -0.370995 -0.378193 -0.686450 0.217284 -0.812296 0.296112 0.277425 0.217045 0.210821 0.274583 0.260260 0.291390 0.216595 0.222720 0.323503 0.215930 0.213014 0.227063 0.325202 0.242484 0.272663 0.239585 0.00000 -14.07583 -10.03725 -10.01561 -9.99720 -9.97575 -9.97081 -9.95696 -9.95461 -9.95117 -9.94556 -9.94464 -9.94014 -9.93972 -9.93464 -9.93377 -9.92638 -9.91553 -9.90812 -9.89273 -7.89057 -5.90987 -5.90881 -5.90780 -0.98115 -0.97023 -0.96729 -0.89669 -0.87040 -0.82491 -0.81754 -0.75847 -0.73791 -0.72776 -0.72058 -0.70662 -0.69088 -0.66532 -0.63463 -0.61918 -0.60372 -0.58459 -0.56586 -0.55186 -0.54045 -0.52968 -0.52135 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74101 1.22740 0.97794 1.00464 1.10806 0.73289 1.79812 1.79686 1.79696 0.20960 0.20888 0.20793 0.70827 0.70092 0.71141 0.57139 0.43777 0.31404 1.13288 0.85891 0.97838 1.01808 1.20928 0.97712 1.06986 0.51172 0.36835 0.41616 1.13290 0.85889 0.97956 1.02160 1.24004 1.21061 0.79891 0.51921 0.49029 0.27276 1.13255 0.85913 0.97681 0.86981 1.33535 1.05924 0.96552 0.45066 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31 32 33 34 35 36 37 38 39 40 41 S O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.745880 -0.540729 -0.524761 -0.219433 -0.238600 -0.455862 -0.159004 0.320613 -0.134771 0.368395 0.054794 0.523546 -0.520630 -0.269628 -0.546481 -0.518775 -0.400306 -0.346054 0.512126 -0.357587 -0.360294 -0.681319 0.234239 -0.777856 0.292300 0.282571 0.214696 0.207042 0.280241 0.253008 0.288292 0.212708 0.219445 0.320505 0.213941 0.210755 0.226569 0.320376 0.265285 0.265403 0.219360 0.00000 9.68724138e-02 -2.35260053e-01 1.13439776e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2462 -0.5980 2.8834 2.9550 -94.3691 -165.3301 -159.7652 16.4726 2.8257 -4.0685 45.4524 -25.5087 -19.9437 16.4726 2.8257 -4.0685 -64.2730 60.2678 105.5689 16.0895 -133.1575 39.0082 -11.6489 33.9094 43.9901 0.1322 -12114.8029 -2258.5328 -561.7448 693.9771 66.1873 -160.4813 -56.7641 50.4553 -104.6597 -2722.6118 -2433.5634 -489.4439 -66.3783 53.5232 -45.1128 0 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AuxInfo=1/0/N:22,24,20,15,17,21,18,14,13,16,23,12,19,10,8,7,9,11,6,5,4,2,3,1/E:(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:41SO1O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s9;s4s8s10;;s8s12;s7;s12;s9;s12s14;s10;s6s16;s15;s18s19;s20;s5s6;s23;s13;s14;s15;s15;s16;s17;s18;s20;s20;s21;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000153476 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.26189999999974 0 1 AuxInfo=1/0/N:22,24,20,15,17,21,18,14,13,16,23,12,19,10,8,7,9,11,6,5,4,2,3,1/E:(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:41SO1O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s9;s4s8s10;;s8s12;s7;s12;s9;s12s14;s10;s6s16;s15;s18s19;s20;s5s6;s23;s13;s14;s15;s15;s16;s17;s18;s20;s20;s21;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23305.inp" -scrdir="/scratch/" chk=000153476-Freq.chk nprocshared=12 mem=21GB #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 000153476 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000082 0.000021 0.114314 0.026943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.894668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.1152002544 282 656 282 90 90 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.26189999999974 AuxInfo=1/0/N:22,24,20,15,17,21,18,14,13,16,23,12,19,10,8,7,9,11,6,5,4,2,3,1/E:(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:41SO1O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s9;s4s8s10;;s8s12;s7;s12;s9;s12s14;s10;s6s16;s15;s18s19;s20;s5s6;s23;s13;s14;s15;s15;s16;s17;s18;s20;s20;s21;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637952 0.000000 1.634666 2.805848 0.000000 4.523733 5.892532 5.084541 0.000000 7.101817 7.498074 7.657351 7.033538 0.000000 5.194824 5.361900 5.781091 6.487992 2.348955 0.000000 1.880524 2.888736 2.864044 3.713693 8.161303 6.552870 0.000000 2.870652 4.092601 3.684821 2.402991 7.927956 6.678790 1.414796 0.000000 1.886799 2.874198 2.861141 3.708718 5.337793 3.697581 2.901790 3.089828 0.000000 2.876138 4.084818 3.684011 2.397996 5.353400 4.283934 3.093303 2.604083 1.414537 0.000000 3.272220 4.622393 3.992765 1.270716 6.716895 5.776898 2.595023 1.506663 2.585887 1.495726 0.000000 4.685900 5.495208 5.363574 4.222572 10.326677 9.045314 2.811358 2.479732 5.440349 5.062349 3.828307 0.000000 4.167811 5.247793 4.876336 2.809164 9.124662 8.017316 2.414466 1.419258 4.492488 3.860636 2.505632 1.413910 0.000000 2.799208 3.251624 3.596836 4.879394 9.453641 7.735501 1.402678 2.476877 4.185717 4.483613 3.883473 2.465514 2.822775 0.000000 6.199805 6.976633 6.794656 5.154674 11.625457 10.470208 4.328553 3.867480 6.904023 6.397560 5.051086 1.518386 2.550194 3.855827 0.000000 2.786193 3.204634 3.572100 4.877006 4.379331 2.422396 4.171329 4.472775 1.394904 2.479468 3.872531 6.783138 5.865363 5.342762 8.255513 0.000000 4.122478 4.632290 4.816353 5.068376 10.452592 8.898691 2.417359 2.847098 5.293973 5.293715 4.350248 1.421404 2.436221 1.411191 2.555384 6.540205 0.000000 4.169405 5.226661 4.869173 2.825732 4.251679 3.764062 4.501627 3.874060 2.405412 1.423046 2.510558 6.262848 4.967914 5.881190 7.493318 2.817462 6.628633 0.000000 4.128126 4.596071 4.806915 5.092736 2.978167 1.413946 5.304420 5.310594 2.426000 2.871343 4.364095 7.711267 6.637442 6.561566 9.117724 1.422846 7.656400 2.446755 0.000000 6.847460 7.779507 7.094421 5.751041 12.461682 11.305106 5.079420 4.634055 7.664940 7.145180 5.751505 2.549141 3.400188 4.602537 1.557020 9.047913 3.380432 8.252259 9.932385 0.000000 4.673707 5.450886 5.341747 4.228544 2.899317 2.501352 5.432014 5.059356 2.793198 2.475755 3.819664 7.477966 6.248543 6.783533 8.771071 2.458188 7.687618 1.403087 1.426235 9.565988 0.000000 8.376287 9.265010 8.632339 6.962523 13.813145 12.751514 6.583416 6.079063 9.145618 8.551614 7.116044 3.921504 4.761352 6.054151 2.572954 10.530888 4.748757 9.582696 11.368332 1.542541 10.926617 0.000000 6.558524 6.756288 7.103316 7.298361 1.262501 1.406998 7.829192 7.816531 4.957940 5.306696 6.767543 10.207007 9.103238 9.050468 11.585379 3.775084 10.161089 4.475746 2.540654 12.431928 3.077029 13.842551 0.000000 7.575445 7.539521 8.057458 8.777997 2.444618 2.466469 8.999732 9.133767 6.161535 6.694878 8.177747 11.490117 10.454115 10.141948 12.903866 4.851490 11.326109 5.966364 3.839569 13.763388 4.577990 15.199318 1.524557 0.000000 5.017881 6.181371 5.667043 2.417376 9.193343 8.350686 3.397039 2.150208 5.021870 4.112044 2.642405 2.189453 1.095966 3.918301 2.779773 6.370694 3.441144 4.977197 6.947778 3.516713 6.338818 4.677355 9.321052 10.739582 0.000000 2.883752 2.854922 3.596840 5.845462 9.777916 7.877226 2.169980 3.459677 4.538328 5.122312 4.762073 3.464154 3.917397 1.094812 4.744099 5.506554 2.191073 6.518847 6.830831 5.418975 7.261083 6.825146 9.241949 10.207091 5.012696 0.000000 6.704972 7.539464 7.392199 4.912782 11.512504 10.558896 4.838821 4.101526 7.131498 6.439045 5.040286 2.166285 2.697142 4.605205 1.106787 8.473496 3.420427 7.376933 9.190466 2.178911 8.692561 2.786844 11.583893 12.953277 2.513400 5.566904 0.000000 6.687493 7.236325 7.375422 6.094783 12.304145 11.058367 4.840973 4.612700 7.521687 7.143432 5.886056 2.167095 3.406394 4.104363 1.107421 8.824847 2.712098 8.272954 9.748641 2.179727 9.494203 2.788363 12.204389 13.472722 3.752106 4.826399 1.780467 0.000000 2.849861 2.779806 3.551429 5.835689 4.917696 2.664437 4.503932 5.095822 2.158853 3.457851 4.742873 7.245101 6.489999 5.486419 8.750799 1.096959 6.793236 3.913989 2.204811 9.535919 3.464959 11.042872 4.068884 4.844644 7.119449 5.429873 9.073865 9.232700 0.000000 4.968107 5.249366 5.591285 6.138603 11.461345 9.836315 3.411853 3.943144 6.280024 6.364389 5.445697 2.181258 3.430880 2.171207 2.760352 7.471388 1.096116 7.705140 8.637201 3.455081 8.733476 4.625022 11.122698 12.238168 4.353094 2.520952 3.748255 2.512790 7.628568 0.000000 5.027264 6.170966 5.668189 2.451829 4.703952 4.668101 5.045364 4.142115 3.391558 2.155277 2.661838 6.367897 4.993457 6.399077 7.442354 3.912023 6.953132 1.094779 3.444918 8.162877 2.174265 9.393440 5.171167 6.692955 4.761296 7.157520 7.181974 8.284548 5.008310 8.040532 0.000000 6.632082 7.483076 6.740923 6.252314 12.710702 11.384073 4.973039 4.817345 7.692900 7.357366 6.064958 2.775513 3.792075 4.295940 2.186772 9.047409 3.140451 8.569931 10.047954 1.107799 9.823822 2.184782 12.579758 13.850409 4.166344 4.950016 3.091503 2.530598 9.424548 3.019131 8.604898 0.000000 6.647352 7.773028 6.757449 5.109918 11.946748 10.899010 4.968538 4.329966 7.310966 6.676048 5.249272 2.772524 3.170520 4.772670 2.184895 8.703961 3.764699 7.709790 9.507107 1.107426 9.052229 2.184941 11.978688 13.345202 3.100684 5.669617 2.528285 3.090853 9.267160 4.099468 7.551551 1.773305 0.000000 5.763366 6.503699 6.379993 4.880047 2.180412 2.745564 6.482081 6.013885 3.883935 3.465225 4.687679 8.398767 7.123485 7.837429 9.629901 3.442341 8.691779 2.177896 2.176512 10.425251 1.090786 11.737636 2.781517 4.295574 7.097695 8.338422 9.465659 10.374170 4.365698 9.745529 2.523854 10.744903 9.871856 0.000000 8.780051 9.720695 9.129222 6.807599 13.740118 12.847367 6.955193 6.256581 9.342176 8.606054 7.132213 4.246290 4.870415 6.583134 2.838765 10.726068 5.293345 9.514406 11.449765 2.198451 10.886095 1.106210 13.863802 15.263889 4.552282 7.445616 2.599444 3.154472 11.324066 5.301999 9.210069 3.110702 2.550290 11.625030 0.000000 8.768485 9.488357 9.117788 7.708226 14.413682 13.264017 6.958198 6.605445 9.646018 9.148324 7.756430 4.247337 5.298511 6.243201 2.838530 11.008414 4.865173 10.228570 11.905629 2.199247 11.539979 1.106308 14.389705 15.710323 5.340197 6.909013 3.151400 2.600503 11.453973 4.511687 10.097637 2.552668 3.111322 12.379970 1.786696 0.000000 8.948146 9.906811 9.019141 7.557436 14.453061 13.390095 7.234942 6.752719 9.767872 9.179085 7.746120 4.739106 5.507939 6.719451 3.536596 11.157213 5.486385 10.209549 12.003895 2.197020 11.559117 1.104871 14.484997 15.843010 5.410271 7.445920 3.802381 3.803473 11.660189 5.343290 10.008578 2.528591 2.530088 12.367695 1.786058 1.786643 0.000000 5.116944 5.029443 5.663486 7.107918 3.222835 1.022841 6.650185 6.984471 3.919952 4.784983 6.263287 9.274650 8.358700 7.723685 10.742301 2.530309 8.971176 4.518581 2.071856 11.575001 3.382297 13.052745 2.070368 2.530952 8.807081 7.722020 10.922365 11.267793 2.323895 9.845641 5.500376 11.564779 11.227337 3.750272 13.224474 13.513920 13.686898 0.000000 8.214193 8.293048 8.514967 9.286672 2.771998 3.177940 9.679936 9.774666 6.801175 7.278560 8.752346 12.184746 11.105412 10.860503 13.596900 5.522145 12.051949 6.487252 4.479685 14.374342 5.102613 15.816125 2.152342 1.103814 11.354751 10.939044 13.647244 14.218727 5.538183 12.985622 7.151636 14.453994 13.892083 4.718687 15.880737 16.377958 16.409212 3.280452 0.000000 8.308536 8.188647 8.931332 9.314617 2.739032 3.213569 9.635373 9.727448 6.847767 7.307616 8.761212 12.033300 10.999276 10.757924 13.414353 5.572958 11.899649 6.504421 4.515064 14.356582 5.121331 15.760108 2.151646 1.103227 11.248470 10.838687 13.406275 13.948360 5.597977 12.801601 7.155965 14.492356 13.970889 4.721532 15.776681 16.242971 16.452163 3.333656 1.775241 0.000000 7.283499 7.059045 7.746489 9.062922 3.365558 2.575099 8.828292 9.132727 6.086000 6.834862 8.327045 11.427859 10.489125 9.878470 12.882160 4.706305 11.128409 6.319596 3.980396 13.742278 4.994971 15.209275 2.217943 1.103469 10.882304 9.828206 13.017776 13.394760 4.452354 11.984635 7.165116 13.748627 13.380560 4.934380 15.347250 15.671155 15.851636 2.185882 1.794056 1.794726 0.000000 C18H17NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.26189999999974 AuxInfo=1/0/N:22,24,20,15,17,21,18,14,13,16,23,12,19,10,8,7,9,11,6,5,4,2,3,1/E:(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:41SO1O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s7;s1;s9;s4s8s10;;s8s12;s7;s12;s9;s12s14;s10;s6s16;s15;s18s19;s20;s5s6;s23;s13;s14;s15;s15;s16;s17;s18;s20;s20;s21;s22;s22;s22;s6;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5536601 0.0935057 0.0833171 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= 16653 NPrTT= 84809 LenC2= 13095 LenP2D= 40324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.01D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1447.45179596596 -1447.48074942689 -0.028953460929 -1447.18245751354 0.298291913357 -1445.29023810005 1.892219413488 -1447.80477131212 -2.514533212075 -1447.90065133040 -0.095880018279 -1448.01735222288 -0.116700892482 -1448.25055232133 -0.233200098449 -1448.26227207855 -0.011719757216 -1448.27423821029 -0.011966131737 -1448.27579131940 -0.001553109115 -1448.27599066501 -0.000199345609 -1448.27599892571 -0.000008260700 -1448.27600273631 -0.000003810598 -1448.27603857690 -0.000035840590 -1448.27603326861 0.000005308288 -1448.27603923239 -0.000005963784 -1448.27603913324 0.000000099152 -1448.27603938655 -0.000000253312 -1448.27603940034 -0.000000013785 -1448.27603940171 -0.000000001374 -1448.27603940183 -0.000000000121 -1448.27603940189 -0.000000000055 -1448.27603940195 -0.000000000060 -1448.27603940 24 1.442168290393e+03 -7.553525686272e+03 2.582966156223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807739852. IVT= 262744 IEndB= 262744 NGot= 2818572288 MDV= 2022164889 LenX= 2022164889 LenY= 2022084924 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489514. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.02D+03 1.76D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.51D+02 4.34D+00. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.64D+00 1.37D-01. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.44D-03 3.78D-03. 100 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.32D-07 3.06D-05. 18 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.13D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 4.17D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 613 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.220 -1.615 238.813 -3.871 -7.460 135.526 691.719 -25.002 591.629 -1.684 -40.978 290.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3793.900S Fri Sep 1 10:58:51 2017 -88.29826 -18.77294 -18.76552 -18.76244 -18.75908 -14.07583 -10.03724 -10.01561 -9.99720 -9.97575 -9.97080 -9.95696 -9.95461 -9.95117 -9.94556 -9.94463 -9.94014 -9.93971 -9.93463 -9.93376 -9.92638 -9.91554 -9.90812 -9.89272 -7.89057 -5.90987 -5.90881 -5.90779 -0.98115 -0.97022 -0.96728 -0.89668 -0.87040 -0.82490 -0.81754 -0.75847 -0.73791 -0.72776 -0.72058 -0.70662 -0.69088 -0.66532 -0.63463 -0.61918 -0.60372 -0.58458 -0.56585 -0.55186 -0.54045 -0.52968 -0.52135 -0.48639 -0.46697 -0.46006 -0.44961 -0.44090 -0.43150 -0.42941 -0.42510 -0.41865 -0.41240 -0.41160 -0.40672 -0.39725 -0.38899 -0.38460 -0.38451 -0.37945 -0.37511 -0.37176 -0.36384 -0.35356 -0.34702 -0.34411 -0.33479 -0.33261 -0.31333 -0.31147 -0.29979 -0.29741 -0.27125 -0.25916 -0.25859 -0.24786 -0.24303 -0.23387 -0.23225 -0.23014 -0.22718 -0.22461 -0.13450 -0.08771 -0.08027 -0.07161 -0.06876 -0.04561 -0.01914 -0.01069 -0.00551 0.02247 0.02405 0.06721 0.07668 0.08010 0.08328 0.09743 0.10297 0.10429 0.10662 0.11059 0.12411 0.12685 0.12772 0.13575 0.14168 0.14364 0.14786 0.15518 0.16019 0.16589 0.17051 0.17287 0.17982 0.18438 0.18943 0.19633 0.20026 0.20428 0.21181 0.22606 0.22725 0.23066 0.23506 0.24234 0.24483 0.24990 0.25257 0.25760 0.26334 0.26921 0.26983 0.27544 0.28703 0.29110 0.29157 0.29903 0.30152 0.30646 0.30665 0.31658 0.32312 0.32921 0.33312 0.34286 0.34449 0.34801 0.35953 0.36261 0.36444 0.36862 0.37187 0.37886 0.38733 0.38972 0.39390 0.39456 0.40730 0.41345 0.41696 0.42708 0.44612 0.44972 0.45807 0.46663 0.47411 0.48019 0.49123 0.49626 0.50360 0.51147 0.52569 0.54280 0.55089 0.55530 0.56207 0.56664 0.59015 0.59188 0.59469 0.60130 0.61223 0.62432 0.63373 0.64905 0.65332 0.66561 0.66711 0.70449 0.70582 0.72804 0.74380 0.74727 0.75201 0.77209 0.77563 0.78669 0.80038 0.80414 0.81766 0.83290 0.83594 0.86293 0.88089 0.89774 0.90558 0.92060 0.93548 0.93754 0.95235 0.96224 0.97608 0.98629 0.98769 0.99805 1.01016 1.03540 1.04008 1.04177 1.05379 1.06813 1.07899 1.09611 1.09690 1.10691 1.11683 1.12135 1.13903 1.15255 1.16080 1.17456 1.19100 1.20155 1.23870 1.28763 1.31672 1.33909 1.37456 1.38145 1.39955 1.43656 1.45391 1.50284 1.65677 1.68263 5.08411 5.12472 5.19674 7.51255 22.25147 22.38213 22.40191 22.48517 22.51983 22.54884 22.55898 22.56732 22.58753 22.61191 22.63763 22.65294 22.66981 22.68522 22.69262 22.70609 22.76351 22.77029 31.46092 41.41680 41.44301 41.51578 41.53725 191.78246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.745908 -0.540729 -0.524743 -0.219455 -0.238653 -0.455896 -0.159051 0.320607 -0.134708 0.368394 0.054794 0.523540 -0.520561 -0.269621 -0.546630 -0.518748 -0.400275 -0.346120 0.512214 -0.357570 -0.360341 -0.681292 0.234347 -0.777878 0.292275 0.282552 0.214735 0.207082 0.280221 0.253005 0.288291 0.212724 0.219443 0.320467 0.213937 0.210750 0.226554 0.320379 0.265284 0.265403 0.219366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N C C C C C C C C C C C C C C C C C C 0.745908 -0.540729 -0.524743 -0.219455 -0.238653 -0.135517 -0.159051 0.320607 -0.134708 0.368394 0.054794 0.523540 -0.228286 0.012931 -0.124813 -0.238527 -0.147270 -0.057829 0.512214 0.074596 -0.039874 -0.030051 0.234347 -0.027825 0.00000 7.91963891e-02 1.65209929e-01 -1.14814173e+00 4.35219542e+02 -1.61534991e+00 2.38813475e+02 -3.87051192e+00 -7.46045523e+00 1.35525913e+02 -17.0075 -0.6153 0.0006 0.0008 0.0017 4.0169 8.5838 17.2464 23.9323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.3222 17.2091 23.7255 48.9879 54.1765 62.9150 79.5138 93.4510 105.9503 113.0810 131.3633 134.5112 166.2691 178.7921 206.8922 222.2156 232.0794 244.5128 265.1621 283.9837 305.8171 310.8173 350.0219 369.2446 373.4729 382.2086 401.3661 426.0524 431.6138 451.5398 499.6908 537.6120 556.0948 575.5400 598.8416 607.8899 630.0123 643.3717 672.4747 678.9182 696.8183 709.6577 723.4090 748.7089 777.0050 794.6074 812.6477 846.3667 855.7090 872.2883 880.3980 888.9158 894.6445 915.4862 942.9121 953.8366 968.5563 979.8866 995.8710 1011.5123 1021.7694 1025.8365 1040.6062 1052.6095 1077.6880 1092.3347 1134.0075 1139.9055 1154.9666 1213.8469 1217.7157 1220.3689 1232.7609 1254.6939 1275.6396 1283.8559 1288.0939 1295.9447 1337.6415 1339.0322 1385.5934 1391.3542 1391.8412 1401.8812 1429.3651 1448.5967 1453.5188 1469.2155 1472.0418 1475.2464 1476.8349 1478.2011 1489.7710 1496.6937 1535.2181 1565.2618 1583.9302 1598.3249 1618.7467 1636.5517 2975.8807 2980.2794 2989.7193 2999.3249 3024.2930 3050.7034 3074.7515 3078.7160 3099.2510 3103.9412 3126.9638 3136.5043 3144.1870 3159.6422 3159.9905 3199.2336 3530.0812 1.1766 4.4090 3.3150 5.3288 6.9443 3.8998 1.7499 4.8271 5.6620 5.2931 5.7745 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