Gaussian 09 GINC-KIMIK2023 CBGUSER 000129648 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.15749999999986 0 1 AuxInfo=1/0/N:19,17,14,13,16,15,9,20,18,10,8,12,11,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s6;s7;s1s8;s2s10;s8;s10;s11;s12;s13;s4s15s17;s14;s5s16s19;s7;s9;s9;s13;s3;s14;s15;s16;s17;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15532.inp" -scrdir="/scratch/" chk=000129648.chk nprocshared=4 mem=7GB #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 000129648 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 19 19 7 11 9 12 6 25 18 31 20 32 7 8 9 10 21 11 13 22 23 12 14 15 16 17 24 19 26 18 27 20 28 18 29 20 30 1.4532 1.3723 1.4317 1.371 1.4186 0.9724 1.3626 0.9725 1.361 0.9727 1.5403 1.4865 1.525 1.506 1.1003 1.3883 1.384 1.0986 1.0964 1.4006 1.4026 1.3811 1.3972 1.3973 1.0847 1.3955 1.0873 1.3958 1.0847 1.3936 1.0875 1.4048 1.0873 1.393 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 18 20 3 3 3 7 7 8 1 1 1 6 6 10 6 6 11 2 2 2 6 6 22 7 7 12 1 1 8 2 2 10 8 8 17 10 10 19 11 11 18 12 12 20 13 13 18 4 4 15 14 14 20 5 5 16 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 18 18 18 19 19 19 20 20 20 11 12 25 31 32 7 8 9 8 9 9 6 10 21 10 21 21 11 13 13 6 22 23 22 23 23 12 14 14 8 15 15 10 16 16 17 24 24 19 26 26 18 27 27 20 28 28 18 29 29 15 17 17 20 30 30 16 19 19 104.0642 113.3028 107.7481 108.8964 108.923 110.5678 111.2238 110.58 99.237 112.3476 112.438 108.2317 109.6611 107.5093 112.6075 110.5068 108.2012 109.0855 130.183 120.684 111.6941 108.5596 106.5905 112.5251 110.2177 106.971 121.2027 119.9376 118.8203 113.4859 124.4383 122.0594 123.0569 116.3592 120.5506 118.2482 121.2294 120.5207 120.6025 120.2631 119.1311 117.7481 121.1334 121.1181 120.029 119.714 120.255 120.6514 119.02 120.3269 119.7706 119.6259 120.6032 120.0299 119.6154 120.3521 120.0277 120.0221 119.9502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 12 12 12 9 9 25 25 25 31 31 32 32 3 3 3 8 8 8 9 9 9 3 3 7 7 9 9 3 3 3 7 7 7 8 8 8 1 1 6 6 21 21 6 6 13 13 6 6 11 11 7 7 14 14 7 7 12 12 1 1 8 8 2 2 10 10 8 8 24 24 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 11 11 9 9 9 12 12 6 6 6 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 6 10 21 8 15 6 22 23 10 16 7 8 9 15 17 16 19 1 10 21 1 10 21 1 10 21 11 13 11 13 11 13 2 22 23 2 22 23 2 22 23 12 14 12 14 12 14 1 15 1 15 17 24 17 24 2 16 2 16 19 26 19 26 18 27 18 27 20 28 20 28 18 29 18 29 20 30 20 30 4 17 4 17 5 19 5 19 4 15 4 15 5 16 5 16 -23.4956 -146.6899 95.8891 13.9751 -167.4751 55.7391 -68.9053 176.1776 -27.8786 154.2128 64.8943 174.1415 -60.1835 -179.95 -0.1299 -0.0339 -179.9913 140.3066 -98.3014 22.8295 23.3856 144.7776 -94.0916 -95.624 25.7679 146.8988 -131.3537 51.1912 -14.9313 167.6137 104.0111 -73.444 69.0037 -168.5957 -49.2895 -55.0588 67.3418 -173.352 -166.0075 -43.6069 75.6993 121.988 -60.3219 1.4132 179.1034 -121.0247 56.6654 1.3844 -177.2044 179.1237 0.535 177.3666 -2.156 0.1634 -179.3592 -1.4888 176.3352 -179.2041 -1.3802 -177.382 1.9468 0.3629 179.6918 -179.282 0.9393 -0.8515 179.3699 179.4782 -1.0256 1.5136 -178.9902 -0.5109 179.9457 179.0152 -0.5282 0.5253 179.9472 -178.8111 0.6109 -179.6921 0.4896 0.0866 -179.7317 179.4349 -0.6076 -0.0586 179.8988 -179.6348 0.1838 -0.0974 179.7212 179.5529 -0.4045 0.1353 -179.8222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9199 LenP2D= 30519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.95D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00981 0.01178 0.01478 0.01638 0.01839 0.01909 0.02066 0.02076 0.02097 0.02104 0.02117 0.02128 0.02148 0.02163 0.02169 0.02185 0.02187 0.02208 0.02212 0.02230 0.02248 0.02253 0.03792 0.04714 0.05044 0.05616 0.05898 0.07259 0.07745 0.08836 0.09573 0.11521 0.12753 0.15116 0.15753 0.15975 0.15996 0.16000 0.16000 0.16003 0.16023 0.16065 0.16799 0.19991 0.21870 0.22424 0.22485 0.22665 0.23506 0.24106 0.24571 0.24687 0.24951 0.25046 0.26641 0.28551 0.30188 0.32147 0.33630 0.33855 0.34103 0.34620 0.35108 0.35122 0.35180 0.35263 0.35427 0.35583 0.38230 0.40068 0.40871 0.41765 0.42177 0.42970 0.45106 0.45452 0.45730 0.46209 0.46394 0.47306 0.47714 0.47918 0.48534 0.50617 0.51607 0.52680 0.52848 0.52874 0.53381 RFO step: Lambda=-1.30043144D-06. 1 2 3 0.00127860 0.00000195 0.00000000 0.00000547 0.00000520 0.00000520 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.88948 2.66609 2.80724 2.67514 2.76761 1.87882 2.65759 1.86943 2.65173 1.86975 2.95856 2.85890 2.91503 2.84044 2.09310 2.67749 2.64851 2.09077 2.07992 2.68393 2.68141 2.64597 2.66621 2.67716 2.06811 2.65289 2.07033 2.67795 2.06314 2.66677 2.07089 2.68395 2.07297 2.67931 2.06516 1.83100 1.97042 1.88316 1.93281 1.93979 1.95437 1.95567 1.92477 1.77318 1.90868 1.94242 1.83380 1.94304 1.83988 2.00582 1.87749 1.95258 1.89656 2.29131 2.09316 1.92007 1.90460 1.83551 1.92938 1.93952 1.93239 2.10793 2.11775 2.05447 1.97160 2.16884 2.14273 2.12824 2.02952 2.12502 2.07735 2.10261 2.10295 2.12525 2.07119 2.08675 2.03387 2.14395 2.10533 2.07421 2.07561 2.13323 2.08976 2.09660 2.09682 2.02213 2.13159 2.12944 2.07764 2.12755 2.07796 2.13953 2.03418 2.10946 -0.42139 -2.60314 1.55938 0.23566 -2.91209 1.01750 -1.10204 3.10746 -0.45322 2.71844 1.40562 -2.89815 -0.72404 3.13137 -0.00176 0.00470 -3.14108 2.53024 -1.61116 0.57606 0.44033 2.58212 -1.51385 -1.61411 0.52768 2.71490 -2.40105 0.81301 -0.31207 2.90199 1.71785 -1.35128 1.11572 -3.06279 -0.90982 -1.04070 1.06397 -3.06624 -2.98577 -0.88110 1.27187 2.09619 -1.13096 0.01421 3.07024 -2.13336 0.92267 0.05694 -3.07860 3.13571 0.00017 3.06849 -0.09850 0.00613 3.12233 -0.07237 3.03751 -3.13142 -0.02154 -3.05634 0.08828 0.00222 -3.13635 -3.13482 0.01474 0.00003 -3.13360 3.13267 -0.02581 0.02109 -3.13740 -0.01255 3.12379 -3.12875 0.00759 0.01681 -3.13416 -3.12783 0.00438 -3.13984 -0.00670 -0.00602 3.12711 3.13604 -0.00119 0.01192 -3.12530 -3.13744 0.01314 0.00941 -3.12320 3.12835 -0.01736 -0.00413 3.13335 -0.00019 -0.00008 -0.00019 -0.00004 -0.00029 -0.00005 -0.00030 -0.00003 -0.00023 0.00000 0.00007 0.00005 0.00006 0.00007 0.00000 0.00006 0.00006 0.00003 0.00003 0.00009 -0.00004 0.00004 -0.00005 -0.00004 0.00002 0.00012 0.00000 0.00000 0.00003 0.00022 0.00002 0.00015 0.00003 -0.00006 0.00002 0.00002 0.00009 0.00000 0.00003 0.00010 -0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00011 0.00007 0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00007 -0.00002 -0.00005 -0.00004 0.00010 -0.00007 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00005 -0.00008 0.00003 0.00009 -0.00001 -0.00008 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00006 0.00006 0.00000 0.00008 -0.00008 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00005 -0.00003 -0.00006 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00037 -0.00041 -0.00047 -0.00040 -0.00073 -0.00026 -0.00066 -0.00024 -0.00059 -0.00022 -0.00023 0.00012 -0.00017 0.00076 -0.00015 0.00002 0.00009 0.00005 0.00008 -0.00015 0.00007 -0.00002 0.00001 -0.00005 -0.00002 0.00004 -0.00006 -0.00014 0.00011 0.00031 0.00007 0.00035 0.00007 -0.00012 0.00009 -0.00016 0.00020 0.00024 -0.00001 0.00022 -0.00043 0.00057 -0.00003 -0.00019 0.00007 -0.00001 0.00000 0.00000 0.00040 -0.00018 0.00073 -0.00084 -0.00019 -0.00010 0.00032 -0.00009 0.00019 0.00029 0.00072 0.00001 -0.00117 -0.00012 -0.00002 0.00021 0.00006 0.00029 -0.00035 -0.00002 0.00030 -0.00029 -0.00028 0.00023 0.00006 -0.00013 0.00031 -0.00018 0.00041 -0.00048 0.00007 0.00036 0.00000 -0.00035 0.00025 -0.00040 0.00016 0.00062 -0.00027 -0.00035 0.00023 -0.00059 0.00036 -0.00021 0.00059 -0.00038 -0.00108 -0.00086 -0.00009 0.00110 0.00076 0.00026 -0.00072 0.00040 -0.00098 -0.00044 0.00250 0.00235 0.00273 -0.00016 0.00001 0.00012 0.00004 0.00102 0.00091 0.00026 0.00067 0.00055 -0.00009 0.00074 0.00063 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2.06813 2.65319 2.07029 2.67783 2.06323 2.66733 2.07096 2.68435 2.07305 2.67907 2.06522 1.83092 1.97087 1.88336 1.93313 1.94050 1.95415 1.95628 1.92544 1.77305 1.90846 1.94162 1.83383 1.94307 1.84024 2.00570 1.87778 1.95206 1.89620 2.29154 2.09335 1.92030 1.90489 1.83614 1.92940 1.93948 1.93129 2.10798 2.11769 2.05457 1.97185 2.16891 2.14240 2.12812 2.02999 2.12464 2.07722 2.10281 2.10290 2.12534 2.07153 2.08631 2.03432 2.14327 2.10558 2.07477 2.07569 2.13261 2.09000 2.09644 2.09673 2.02260 2.13152 2.12902 2.07777 2.12691 2.07846 2.13941 2.03481 2.10896 -0.42211 -2.60375 1.55915 0.23640 -2.91163 1.01720 -1.10270 3.10760 -0.45385 2.71897 1.41088 -2.89282 -0.71881 3.13058 -0.00155 0.00534 -3.14121 2.53123 -1.61018 0.57651 0.44080 2.58257 -1.51393 -1.61257 0.52921 2.71589 -2.40096 0.81205 -0.31203 2.90098 1.71722 -1.35295 1.11565 -3.06233 -0.91078 -1.04079 1.06441 -3.06722 -2.98515 -0.87994 1.27160 2.09342 -1.13249 0.01146 3.06874 -2.13599 0.92129 0.05649 -3.07878 3.13617 0.00090 3.06870 -0.09735 0.00522 3.12236 -0.07015 3.03853 -3.13040 -0.02172 -3.05739 0.08666 0.00239 -3.13676 -3.13455 0.01468 0.00000 -3.13396 3.13163 -0.02647 0.02120 -3.13691 -0.01214 3.12416 -3.12927 0.00702 0.01676 -3.13451 -3.12730 0.00462 -3.13934 -0.00719 -0.00520 3.12695 3.13525 -0.00118 0.01073 -3.12570 -3.13818 0.01344 0.00871 -3.12286 3.12906 -0.01740 -0.00313 3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000057 0.005748 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025630e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 19 19 7 11 9 12 6 25 18 31 20 32 7 8 9 10 21 11 13 22 23 12 14 15 16 17 24 19 26 18 27 20 28 18 29 20 30 1.529 1.4108 1.4855 1.4156 1.4646 0.9942 1.4063 0.9893 1.4032 0.9894 1.5656 1.5129 1.5426 1.5031 1.1076 1.4169 1.4015 1.1064 1.1006 1.4203 1.4189 1.4002 1.4109 1.4167 1.0944 1.4039 1.0956 1.4171 1.0918 1.4112 1.0959 1.4203 1.097 1.4178 1.0928 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 9 6 18 20 3 3 3 7 7 8 1 1 1 6 6 10 6 6 11 2 2 2 6 6 22 7 7 12 1 1 8 2 2 10 8 8 17 10 10 19 11 11 18 12 12 20 13 13 18 4 4 15 14 14 20 5 5 16 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 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 18 18 18 19 19 19 20 20 20 11 12 25 31 32 7 8 9 8 9 9 6 10 21 10 21 21 11 13 13 6 22 23 22 23 23 12 14 14 8 15 15 10 16 16 17 24 24 19 26 26 18 27 27 20 28 28 18 29 29 15 17 17 20 30 30 16 19 19 104.9084 112.8968 107.8969 110.7418 111.142 111.9772 112.0518 110.2811 101.5957 109.3593 111.2925 105.0693 111.3281 105.4175 114.925 107.5723 111.8744 108.6649 131.2825 119.929 110.0118 109.1253 105.1668 110.5456 111.1264 110.7181 120.7757 121.3381 117.7124 112.9645 124.2652 122.7693 121.9392 116.2832 121.7544 119.0233 120.4707 120.4899 121.7678 118.6702 119.5617 116.5324 122.8394 120.6266 118.8436 118.9238 122.2251 119.7343 120.1261 120.139 115.8596 122.1308 122.0077 119.0401 121.8995 119.0583 122.5861 116.5502 120.8633 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 11 11 11 7 7 12 12 12 9 9 25 25 25 31 31 32 32 3 3 3 8 8 8 9 9 9 3 3 7 7 9 9 3 3 3 7 7 7 8 8 8 1 1 6 6 21 21 6 6 13 13 6 6 11 11 7 7 14 14 7 7 12 12 1 1 8 8 2 2 10 10 8 8 24 24 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 14 14 30 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 7 7 7 11 11 9 9 9 12 12 6 6 6 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 6 10 21 8 15 6 22 23 10 16 7 8 9 15 17 16 19 1 10 21 1 10 21 1 10 21 11 13 11 13 11 13 2 22 23 2 22 23 2 22 23 12 14 12 14 12 14 1 15 1 15 17 24 17 24 2 16 2 16 19 26 19 26 18 27 18 27 20 28 20 28 18 29 18 29 20 30 20 30 4 17 4 17 5 19 5 19 4 15 4 15 5 16 5 -24.1438 -149.1492 89.3459 13.5024 -166.8506 58.2986 -63.1424 178.0446 -25.9677 155.7552 80.5361 -166.052 -41.4844 179.414 -0.1007 0.2691 -179.9708 144.9721 -92.3124 33.0058 25.2292 147.9447 -86.7371 -92.4815 30.2341 155.5522 -137.5701 46.582 -17.8801 166.272 98.4255 -77.4224 63.9261 -175.4851 -52.1289 -59.6278 60.961 -175.6828 -171.072 -50.4832 72.873 120.103 -64.7995 0.8141 175.9116 -122.2323 52.8651 3.2623 -176.3908 179.6628 0.0097 175.8113 -5.6435 0.3512 178.8964 -4.1465 174.0366 -179.417 -1.2339 -175.1151 5.0579 0.1273 -179.6997 -179.6119 0.8446 0.0016 -179.5419 179.489 -1.4791 1.2086 -179.7595 -0.7191 178.9799 -179.264 0.435 0.9632 -179.5743 -179.2113 0.2512 -179.8995 -0.3841 -0.3452 179.1702 179.6816 -0.0684 0.6832 -179.0667 -179.7621 0.753 0.539 -178.946 179.2411 -0.9944 -0.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 260.15749999999986 AuxInfo=1/0/N:19,17,14,13,16,15,9,20,18,10,8,12,11,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s6;s7;s1s8;s2s10;s8;s10;s11;s12;s13;s4s15s17;s14;s5s16s19;s7;s9;s9;s13;s3;s14;s15;s16;s17;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.970754 0.000000 3.564595 2.963858 0.000000 4.817798 7.667115 6.381959 0.000000 6.340327 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2.418095 1.420276 4.471114 0.000000 3.664565 4.785228 3.148215 3.755500 9.127960 2.655358 3.764892 1.401533 3.391454 5.070627 2.439946 5.450046 0.000000 3.138763 3.747330 4.621980 8.009167 3.687404 3.915636 2.547781 4.876046 4.206755 1.418943 4.478222 2.430008 6.272672 0.000000 2.485035 5.768935 4.815356 2.392592 8.925728 3.725395 3.684236 2.472979 4.525313 4.909583 1.400187 5.802035 2.874234 5.616624 0.000000 4.822425 2.400719 4.778028 9.356671 2.468506 4.300606 3.845127 5.639528 3.672302 2.473256 5.804460 1.410896 6.843744 2.823346 7.095402 0.000000 4.200147 6.035074 4.503501 2.473794 10.180607 3.894333 4.726004 2.428568 4.593266 6.075633 2.795807 6.596516 1.416692 7.148171 2.481735 7.983401 0.000000 3.730749 6.428944 5.167561 1.406338 10.074612 4.288931 4.677455 2.801151 5.035410 5.992611 2.396130 6.725686 2.453600 6.856821 1.417109 8.073829 1.420286 0.000000 4.464621 4.233586 5.658333 9.316837 2.399561 5.047046 3.842975 6.133748 5.040689 2.466105 5.798249 2.819239 7.515350 1.403851 6.929075 2.460598 8.440306 8.172106 0.000000 5.155799 3.696932 5.708967 9.921957 1.403234 5.189932 4.339332 6.444139 4.815499 2.839407 6.353512 2.429640 7.751972 2.431754 7.573487 1.411196 8.800119 8.705862 1.417830 0.000000 2.113127 3.748356 2.558783 6.210574 6.185812 2.173710 1.107621 2.826870 3.441739 2.174094 2.783214 3.296406 4.081301 2.839645 4.008556 4.490340 4.999304 4.955599 4.161008 4.823641 0.000000 3.011249 2.123174 3.427021 6.018795 6.114825 2.191237 2.787684 2.711698 1.106386 2.963742 3.080749 2.704785 3.603373 4.218201 4.157442 3.848696 4.554906 4.763455 5.029638 4.870464 3.843204 0.000000 4.193264 2.067311 2.682729 6.598973 6.897565 2.194267 3.507584 2.895158 1.100646 3.868826 3.937541 3.316689 3.321026 5.275241 5.045418 4.438221 4.564338 5.271820 6.054810 5.697130 4.295400 1.815795 0.000000 4.529351 4.828469 3.024631 4.653448 9.436913 2.962738 4.325305 2.172006 3.529918 5.535512 3.436179 5.704668 1.094399 6.827566 3.968521 7.061079 2.185877 3.449558 8.000856 8.091501 4.598437 3.968665 3.150703 0.000000 4.217630 2.462200 0.994230 7.471580 6.413819 2.007076 2.846395 3.301965 2.499936 3.262824 4.317167 3.070101 4.030271 4.490733 5.641089 4.179223 5.414769 6.070492 5.327184 5.183071 2.964084 3.559659 2.693988 3.821874 0.000000 2.989061 4.640127 5.004018 7.703123 4.562895 4.285804 2.747068 4.992299 4.858367 2.169175 4.363232 3.421756 6.379077 1.095570 5.341379 3.918903 7.102659 6.650817 2.165333 3.426019 2.762813 4.820262 5.937060 7.042734 5.046036 0.000000 2.797685 6.458837 5.712962 2.607175 9.105435 4.569961 4.216170 3.472642 5.322945 5.289195 2.193270 6.299105 3.965902 5.752170 1.091765 7.499084 3.468058 2.185524 7.024758 7.803720 4.501303 4.833755 5.947393 5.060156 6.494425 5.328485 0.000000 5.705717 2.586571 5.238790 10.021558 2.763146 4.875749 4.704687 6.236450 3.988470 3.452906 6.556619 2.164980 7.323005 3.918857 7.847895 1.095868 8.512556 8.723330 3.465706 2.200391 5.385195 4.208293 4.532785 7.414516 4.528413 5.014366 8.318282 0.000000 5.296800 6.884273 5.256677 2.729830 11.193353 4.821114 5.768775 3.425668 5.435173 7.115358 3.892617 7.560122 2.184111 8.221833 3.468991 8.942512 1.096968 2.187487 9.505504 9.818680 6.003696 5.437232 5.230789 2.522565 6.156895 8.188187 4.365116 9.408625 0.000000 5.201363 5.325648 6.639570 10.000415 2.593253 6.041536 4.733076 7.051242 6.108637 3.463909 6.586528 3.911811 8.447203 2.187809 7.622449 3.440463 9.302148 8.927248 1.092838 2.170179 4.926798 6.048077 7.136053 8.983083 6.332808 2.521981 7.591842 4.359578 10.382399 0.000000 5.679592 8.287250 6.925629 0.989261 12.027296 6.182009 6.657563 4.671675 6.843458 7.976097 4.377638 8.674651 3.933594 8.816635 3.237444 10.017363 2.527371 1.985411 10.128847 10.668841 6.876368 6.542563 6.909131 4.662625 7.854826 8.556975 3.579884 10.623768 2.359176 10.854533 0.000000 7.050709 4.843084 7.213732 11.702349 0.989431 6.822296 6.200716 8.144412 6.165343 4.720269 8.177281 3.931871 9.370839 4.414099 9.402257 2.534153 10.478665 10.475415 3.245244 1.987356 6.713456 6.230568 6.854535 9.589269 6.523981 5.372483 9.657645 2.408410 11.451612 3.566866 12.414868 0.000000 0.9380675 0.1782053 0.1601988 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9126 LenP2D= 30150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.394913243936 -953.475972480253 -0.081059236317 -953.661798980204 -0.185826499951 -953.678585066570 -0.016786086366 -953.689152468302 -0.010567401732 -953.690874710811 -0.001722242509 -953.690919341434 -0.000044630623 -953.690928007554 -0.000008666119 -953.690894376794 0.000033630760 -953.690894533812 -0.000000157018 -953.690894646171 -0.000000112359 -953.690894761554 -0.000000115383 -953.690894769333 -0.000000007779 -953.690894769777 -0.000000000444 -953.690894769835 -0.000000000058 -953.690894769846 -0.000000000011 -953.690894770 16 9.508108330137e+02 -5.292418930766e+03 1.856764128676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14455604e-01 1.03694346e+00 4.18972210e-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 8 8 8 8 8 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 -0.002647740 -0.024131400 0.003596827 -0.008727376 0.025498577 0.001713164 0.012236298 0.017195083 -0.018337228 0.012237384 -0.026846969 0.004280699 -0.024931584 -0.016185492 -0.000298106 0.006394328 -0.012136107 0.004301086 -0.043404292 0.004154631 -0.002351232 0.001191483 0.016364364 0.000194095 0.018448491 0.003751812 0.013173659 0.013920099 -0.005901434 -0.005452533 0.018155140 -0.004980157 0.006972652 -0.017520472 -0.010184200 -0.001968997 0.002515413 0.005759088 0.002201380 -0.005579872 0.000333139 -0.000061015 0.002595758 -0.021100256 0.001531596 0.000132558 0.007895954 0.003259620 0.005537382 0.010325769 0.000427886 -0.011924406 0.015263942 -0.002600564 -0.000789489 -0.020113246 -0.009092623 0.015666461 0.006916184 -0.001965656 0.006604040 0.003318917 -0.005641856 0.002965697 -0.007855370 0.002423586 0.001308361 0.004159219 -0.002479745 -0.000230198 0.006309538 -0.001718192 -0.016481168 0.009217912 -0.005693018 0.003715445 -0.003284049 -0.001946451 0.001394303 -0.005701922 0.000280849 -0.000242740 0.006348565 0.003580251 0.007334421 0.002503906 0.000924616 -0.004743507 -0.003047656 0.000239580 0.014745662 0.005657706 0.002541562 -0.009875876 0.010493956 0.007964108 0.043404292 0.010769918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.712659006296 -953.712908391943 -0.000249385647 -953.712887763156 0.000020628787 -953.712916605338 -0.000028842182 -953.712870321019 0.000046284319 -953.712868935990 0.000001385029 -953.712870838650 -0.000001902659 -953.712870878363 -0.000000039714 -953.712870915100 -0.000000036737 -953.712870916125 -0.000000001025 -953.712870916222 -0.000000000097 -953.712870916242 -0.000000000020 -953.712870916 12 9.493101738934e+02 -5.234852001346e+03 1.829056547558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.807617 -18.803584 -18.797621 -18.794420 -18.774559 -9.984494 -9.982691 -9.979710 -9.977638 -9.970688 -9.966585 -9.966521 -9.923255 -9.919824 -9.919769 -9.918202 -9.913700 -9.912024 -9.910386 -9.907882 -0.988002 -0.981667 -0.975602 -0.972215 -0.942628 -0.791803 -0.782614 -0.744646 -0.707431 -0.696420 -0.682763 -0.664258 -0.628241 -0.593589 -0.578213 -0.564606 -0.548568 -0.526884 -0.511584 -0.495941 -0.480284 -0.466600 -0.451774 -0.444137 -0.437337 -0.429455 -0.419246 -0.412505 -0.397763 -0.393782 -0.381751 -0.370129 -0.365511 -0.362016 -0.355759 -0.344960 -0.341267 -0.330094 -0.320195 -0.315667 -0.314274 -0.304376 -0.300701 -0.285348 -0.274032 -0.268019 -0.237014 -0.220191 -0.212155 -0.205308 -0.191060 -0.052076 -0.043420 -0.040340 -0.031264 0.020056 0.024078 0.029910 0.042376 0.069730 0.076344 0.088002 0.092923 0.100997 0.105436 0.118188 0.128576 0.134676 0.139173 0.143371 0.152427 0.157778 0.159085 0.165835 0.172324 0.177159 0.183959 0.196394 0.204724 0.211050 0.227391 0.232541 0.239943 0.253906 0.262794 0.270583 0.277710 0.282973 0.286539 0.295689 0.306605 0.310365 0.314994 0.319199 0.324928 0.335580 0.342731 0.347882 0.350674 0.355194 0.355529 0.363595 0.376333 0.382533 0.385621 0.392913 0.398123 0.404492 0.409401 0.410123 0.415283 0.420458 0.429763 0.440081 0.443621 0.449973 0.462446 0.477412 0.488565 0.496905 0.500417 0.510054 0.524861 0.541375 0.548704 0.556268 0.570485 0.601717 0.611307 0.613619 0.625408 0.637039 0.651616 0.656932 0.685182 0.686152 0.699440 0.701481 0.711922 0.722667 0.748633 0.756216 0.783165 0.820834 0.847014 0.852600 0.868013 0.881490 0.884599 0.893768 0.904336 0.909942 0.918670 0.944919 0.951454 0.960662 0.971885 0.978436 0.987752 1.001225 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85919 0.95472 0.92229 0.98729 1.14796 1.25603 0.22742 0.35645 0.41098 1.13237 0.85931 0.94631 0.91595 1.00553 1.11999 1.29188 0.21164 0.32812 0.45510 1.13236 0.85938 0.94698 0.92052 1.11548 1.14853 1.17046 0.33192 0.38245 0.42772 1.13231 0.85944 0.94914 0.90000 0.98253 1.16697 1.30348 0.21250 0.40360 0.52228 1.13231 0.85943 0.94928 0.89915 1.03583 1.16419 1.25366 0.29414 0.37385 0.46719 1.17441 0.81373 0.73631 0.54150 0.91030 0.82050 0.80103 0.15755 0.00319 -0.01397 1.17447 0.81380 0.73753 0.66042 0.85346 0.77038 0.92165 0.03197 0.06438 0.21403 1.17424 0.81390 0.74320 0.39822 0.89706 0.89603 0.84931 -0.09954 -0.19104 0.24476 1.17443 0.81400 0.74581 0.66022 0.68448 0.97779 0.92267 0.06446 0.25955 0.13017 1.17423 0.81400 0.74345 0.39135 0.89434 0.90017 0.84444 -0.08404 -0.16450 0.12477 1.17444 0.81381 0.77134 0.34140 0.81417 0.91420 0.81325 -0.03318 0.00377 0.17017 1.17444 0.81378 0.76699 0.37954 0.90790 0.79639 0.82948 -0.04482 0.07299 0.16652 1.17438 0.81403 0.75114 0.55994 0.90548 0.94752 0.75889 0.05659 0.20431 0.22093 1.17440 0.81402 0.75378 0.56059 0.91516 0.90123 0.79234 0.05846 0.13414 0.22797 1.17424 0.81413 0.74104 0.56445 0.88533 0.94455 0.83114 0.11735 0.18037 0.24851 1.17424 0.81411 0.73750 0.56195 0.90227 0.90412 0.85761 0.18402 0.14957 0.25923 1.17429 0.81419 0.74002 0.54080 0.92127 0.88762 0.83230 0.18382 0.03525 0.28296 1.17450 0.81403 0.77749 0.32304 0.81024 0.90718 0.79754 -0.04072 -0.09333 0.19146 1.17431 0.81413 0.74605 0.55192 0.91721 0.89938 0.82091 0.09240 0.15734 0.21170 1.17449 0.81401 0.77721 0.32319 0.75912 0.93521 0.82583 -0.00518 -0.05046 0.12456 0.50956 0.21773 0.51079 0.24886 0.51250 0.23030 0.51357 0.22774 0.48206 0.15686 0.51401 0.23405 0.50649 0.21883 0.50855 0.24093 0.51282 0.26629 0.51058 0.23310 0.48461 0.16043 0.48396 0.15778 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 O O O O O 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 -0.254784 -0.266204 -0.435806 -0.432251 -0.429051 0.055439 -0.242088 0.273855 -0.433586 0.361769 0.216628 0.136799 -0.393209 -0.332091 -0.501127 -0.544615 -0.412526 0.338582 -0.385346 0.322012 0.272706 0.240350 0.257205 0.258690 0.361074 0.251942 0.274678 0.250515 0.220894 0.256324 0.354960 0.358265 0.00000 4.07652596e-02 1.10552305e+00 4.83365869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1036 2.8100 1.2286 3.0686 -92.6329 -115.3427 -117.4502 0.3220 -0.1014 6.5651 15.8424 -6.8674 -8.9750 0.3220 -0.1014 6.5651 99.7023 -1.2234 2.1332 -16.3859 90.4317 49.2370 -18.0192 -4.5163 -7.0898 -3.6430 -5467.0830 -1123.6262 -404.6496 -152.6559 -145.3839 50.5936 7.6975 -28.2029 7.8092 -1395.8826 -1214.9168 -268.9824 92.4178 21.6179 -21.9870 0 -953.7128709 7.745E-9 1.388E-4 11.7784343,-5.105749,-6.6726853,0.2393942,-0.0753645,4.8809894 C01 [X(C15H12O5)] 0.0407653 1.105523 0.4833659 @ -0.000024322 0.000152914 -0.000048695 0.000234514 -0.000144099 -0.000024906 -0.000034057 -0.000269684 0.000133589 -0.000219474 0.000202433 -0.000084617 0.000275536 0.000082565 0.000019435 -0.000074333 0.000334551 -0.000358511 0.000216201 -0.000261000 0.000086031 0.000087466 0.000080385 0.000172098 -0.000327328 0.000034579 -0.000025467 -0.000103723 -0.000074581 -0.000122215 -0.000242739 -0.000111964 -0.000065252 -0.000086233 0.000200065 0.000213494 0.000091190 0.000002908 -0.000071921 0.000189209 0.000057771 0.000016188 0.000106275 0.000091859 -0.000028953 0.000274926 0.000045603 -0.000025147 -0.000103669 0.000147071 -0.000037283 0.000282422 -0.000340690 0.000179750 -0.000132279 0.000071157 0.000101412 -0.000443892 -0.000254403 -0.000105777 -0.000024523 0.000001760 0.000001108 0.000054135 0.000014093 0.000034582 0.000061173 -0.000007283 0.000043216 0.000013785 0.000026375 0.000017607 0.000071766 0.000028456 0.000039554 -0.000042992 -0.000012817 -0.000020076 -0.000054354 -0.000024758 0.000006593 -0.000041402 0.000001237 -0.000002880 0.000023074 0.000012000 0.000003794 0.000032869 -0.000035242 -0.000039330 -0.000012483 -0.000027914 -0.000002783 -0.000046737 -0.000023348 -0.000004639 260.15749999999986 AuxInfo=1/0/N:19,17,14,13,16,15,9,20,18,10,8,12,11,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s6;s7;s1s8;s2s10;s8;s10;s11;s12;s13;s4s15s17;s14;s5s16s19;s7;s9;s9;s13;s3;s14;s15;s16;s17;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000129648 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:19,17,14,13,16,15,9,20,18,10,8,12,11,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s6;s7;s1s8;s2s10;s8;s10;s11;s12;s13;s4s15s17;s14;s5s16s19;s7;s9;s9;s13;s3;s14;s15;s16;s17;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16034.inp" -scrdir="/scratch/" chk=000129648-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129648 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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| 0.000444 0.000139 0.011140 0.003667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.817157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.7723817081 224 528 224 71 71 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 32 32 32 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 0 260.15749999999986 AuxInfo=1/0/N:19,17,14,13,16,15,9,20,18,10,8,12,11,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s6;s7;s1s8;s2s10;s8;s10;s11;s12;s13;s4s15s17;s14;s5s16s19;s7;s9;s9;s13;s3;s14;s15;s16;s17;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.009196 0.000000 3.689823 2.948948 0.000000 4.875282 7.784041 6.557968 0.000000 6.516418 4.869151 7.019272 11.269597 0.000000 2.456391 2.480863 1.464555 5.688025 6.564323 0.000000 1.529048 2.941033 2.512413 5.975799 5.740537 1.565603 0.000000 2.357499 3.818943 2.469294 4.206775 7.834252 1.512866 2.385803 0.000000 3.256856 1.485529 2.467914 6.386138 6.088302 1.542565 2.536089 2.522525 0.000000 2.503820 2.479605 3.376203 7.256375 4.241202 2.587253 1.503096 3.707329 2.809708 0.000000 1.410833 4.447906 3.558852 3.660018 7.733852 2.380816 2.332046 1.416869 3.288774 3.611650 0.000000 3.608704 1.415623 3.507024 8.038967 3.735819 2.896554 2.541881 4.234182 2.418095 1.420276 4.471114 0.000000 3.664566 4.785228 3.148215 3.755501 9.127960 2.655358 3.764892 1.401532 3.391454 5.070628 2.439946 5.450046 0.000000 3.138763 3.747331 4.621980 8.009168 3.687404 3.915636 2.547781 4.876047 4.206756 1.418943 4.478222 2.430008 6.272672 0.000000 2.485036 5.768935 4.815356 2.392593 8.925728 3.725395 3.684236 2.472979 4.525313 4.909583 1.400187 5.802034 2.874235 5.616624 0.000000 4.822425 2.400719 4.778028 9.356671 2.468506 4.300605 3.845127 5.639529 3.672302 2.473255 5.804460 1.410896 6.843743 2.823346 7.095402 0.000000 4.200147 6.035074 4.503500 2.473794 10.180607 3.894333 4.726004 2.428567 4.593266 6.075633 2.795806 6.596516 1.416692 7.148171 2.481735 7.983400 0.000000 3.730750 6.428945 5.167561 1.406339 10.074612 4.288931 4.677455 2.801151 5.035411 5.992612 2.396130 6.725686 2.453600 6.856822 1.417110 8.073829 1.420286 0.000000 4.464620 4.233586 5.658332 9.316837 2.399561 5.047046 3.842974 6.133748 5.040689 2.466104 5.798249 2.819239 7.515350 1.403850 6.929075 2.460598 8.440305 8.172106 0.000000 5.155798 3.696932 5.708967 9.921957 1.403235 5.189932 4.339332 6.444139 4.815499 2.839407 6.353512 2.429640 7.751973 2.431753 7.573486 1.411197 8.800118 8.705862 1.417830 0.000000 2.113126 3.748356 2.558783 6.210575 6.185812 2.173710 1.107620 2.826871 3.441739 2.174094 2.783214 3.296405 4.081301 2.839645 4.008556 4.490340 4.999304 4.955600 4.161007 4.823641 0.000000 3.011250 2.123174 3.427021 6.018796 6.114825 2.191236 2.787685 2.711698 1.106386 2.963743 3.080750 2.704785 3.603372 4.218201 4.157443 3.848697 4.554906 4.763455 5.029638 4.870464 3.843204 0.000000 4.193264 2.067311 2.682729 6.598974 6.897565 2.194267 3.507585 2.895158 1.100646 3.868826 3.937541 3.316689 3.321026 5.275241 5.045418 4.438221 4.564338 5.271820 6.054810 5.697130 4.295400 1.815794 0.000000 4.529352 4.828469 3.024632 4.653448 9.436914 2.962738 4.325306 2.172006 3.529919 5.535513 3.436179 5.704668 1.094399 6.827567 3.968521 7.061079 2.185876 3.449558 8.000856 8.091501 4.598437 3.968665 3.150704 0.000000 4.217631 2.462201 0.994230 7.471581 6.413820 2.007076 2.846395 3.301966 2.499936 3.262825 4.317167 3.070101 4.030271 4.490733 5.641089 4.179223 5.414769 6.070492 5.327184 5.183072 2.964084 3.559660 2.693989 3.821874 0.000000 2.989060 4.640127 5.004018 7.703124 4.562895 4.285805 2.747068 4.992300 4.858368 2.169175 4.363232 3.421756 6.379078 1.095570 5.341379 3.918903 7.102659 6.650817 2.165332 3.426019 2.762813 4.820263 5.937060 7.042734 5.046036 0.000000 2.797685 6.458837 5.712962 2.607175 9.105435 4.569961 4.216170 3.472642 5.322945 5.289194 2.193270 6.299105 3.965902 5.752171 1.091765 7.499084 3.468057 2.185524 7.024758 7.803719 4.501302 4.833755 5.947393 5.060155 6.494424 5.328485 0.000000 5.705716 2.586571 5.238790 10.021558 2.763146 4.875748 4.704687 6.236450 3.988469 3.452906 6.556619 2.164980 7.323005 3.918857 7.847895 1.095868 8.512556 8.723329 3.465707 2.200392 5.385194 4.208292 4.532784 7.414516 4.528413 5.014366 8.318282 0.000000 5.296801 6.884274 5.256677 2.729830 11.193354 4.821114 5.768776 3.425667 5.435174 7.115359 3.892617 7.560123 2.184111 8.221833 3.468992 8.942512 1.096968 2.187487 9.505504 9.818681 6.003697 5.437232 5.230790 2.522565 6.156895 8.188188 4.365116 9.408626 0.000000 5.201363 5.325648 6.639570 10.000416 2.593253 6.041536 4.733075 7.051243 6.108637 3.463908 6.586528 3.911811 8.447203 2.187809 7.622449 3.440463 9.302148 8.927248 1.092838 2.170179 4.926798 6.048077 7.136053 8.983084 6.332808 2.521981 7.591842 4.359578 10.382400 0.000000 5.679592 8.287249 6.925629 0.989260 12.027296 6.182009 6.657562 4.671674 6.843458 7.976097 4.377637 8.674650 3.933593 8.816635 3.237444 10.017363 2.527371 1.985410 10.128847 10.668841 6.876368 6.542563 6.909131 4.662624 7.854825 8.556975 3.579884 10.623767 2.359175 10.854533 0.000000 7.050708 4.843084 7.213731 11.702349 0.989430 6.822295 6.200716 8.144412 6.165342 4.720269 8.177281 3.931871 9.370839 4.414098 9.402256 2.534153 10.478664 10.475414 3.245244 1.987355 6.713455 6.230567 6.854535 9.589269 6.523981 5.372482 9.657644 2.408411 11.451612 3.566865 12.414867 0.000000 C15H12O5 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 0 260.15749999999986 AuxInfo=1/0/N:19,17,14,13,16,15,9,20,18,10,8,12,11,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:32OOOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1s6;s6;s2s6;s7;s1s8;s2s10;s8;s10;s11;s12;s13;s4s15s17;s14;s5s16s19;s7;s9;s9;s13;s3;s14;s15;s16;s17;s19;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9380675 0.1782053 0.1601988 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= 10440 NPrTT= 54412 LenC2= 9126 LenP2D= 30150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -953.436206985836 -953.495837987834 -0.059631001997 -953.681026474111 -0.185188486277 -953.700995569155 -0.019969095044 -953.710774563841 -0.009778994687 -953.712843776911 -0.002069213070 -953.712904633073 -0.000060856162 -953.712912460001 -0.000007826928 -953.712871196626 0.000041263374 -953.712871290793 -0.000000094166 -953.712871453802 -0.000000163010 -953.712871559041 -0.000000105239 -953.712871569938 -0.000000010898 -953.712871570377 -0.000000000438 -953.712871570559 -0.000000000183 -953.712871570583 -0.000000000023 -953.712871571 16 9.493101737985e+02 -5.234851952383e+03 1.829056525306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237443. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 5.22D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 1.22D+02 1.98D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 6.92D-01 6.88D-02. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 5.52D-04 1.82D-03. 83 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.21D-07 2.72D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.23D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 2.34D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.083 -4.751 163.801 2.003 -9.222 97.737 469.244 -10.561 357.580 1.690 -24.488 169.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2481S Wed Jul 5 08:21:14 2017 -18.80762 -18.80358 -18.79762 -18.79442 -18.77456 -9.98450 -9.98269 -9.97971 -9.97764 -9.97069 -9.96659 -9.96652 -9.92325 -9.91982 -9.91977 -9.91820 -9.91370 -9.91202 -9.91039 -9.90788 -0.98800 -0.98167 -0.97560 -0.97221 -0.94263 -0.79180 -0.78261 -0.74465 -0.70743 -0.69642 -0.68276 -0.66426 -0.62824 -0.59359 -0.57821 -0.56461 -0.54857 -0.52688 -0.51158 -0.49594 -0.48028 -0.46660 -0.45177 -0.44414 -0.43734 -0.42945 -0.41925 -0.41251 -0.39776 -0.39378 -0.38175 -0.37013 -0.36551 -0.36202 -0.35576 -0.34496 -0.34127 -0.33009 -0.32019 -0.31567 -0.31427 -0.30438 -0.30070 -0.28535 -0.27403 -0.26802 -0.23701 -0.22019 -0.21215 -0.20531 -0.19106 -0.05208 -0.04342 -0.04034 -0.03126 0.02006 0.02408 0.02991 0.04238 0.06973 0.07634 0.08800 0.09292 0.10100 0.10544 0.11819 0.12858 0.13468 0.13917 0.14337 0.15243 0.15778 0.15908 0.16583 0.17232 0.17716 0.18396 0.19639 0.20472 0.21105 0.22739 0.23254 0.23994 0.25390 0.26279 0.27058 0.27771 0.28297 0.28654 0.29569 0.30660 0.31037 0.31499 0.31920 0.32493 0.33558 0.34273 0.34788 0.35067 0.35520 0.35553 0.36360 0.37633 0.38253 0.38562 0.39291 0.39812 0.40449 0.40940 0.41012 0.41529 0.42046 0.42977 0.44008 0.44362 0.44997 0.46245 0.47741 0.48857 0.49690 0.50042 0.51005 0.52486 0.54137 0.54870 0.55627 0.57048 0.60172 0.61131 0.61362 0.62541 0.63704 0.65162 0.65693 0.68518 0.68615 0.69944 0.70148 0.71192 0.72267 0.74863 0.75621 0.78317 0.82083 0.84701 0.85260 0.86801 0.88149 0.88460 0.89376 0.90433 0.90994 0.91867 0.94492 0.95145 0.96066 0.97188 0.97844 0.98775 1.00123 1.02380 1.03909 1.04766 1.06729 1.08196 1.10878 1.11207 1.14061 1.14595 1.16876 1.17417 1.20655 1.25393 1.28421 1.31920 1.35100 1.41144 1.42348 1.44958 1.69305 1.70125 1.74033 1.81113 1.85309 22.26456 22.35119 22.49934 22.51337 22.55439 22.57455 22.57616 22.59328 22.63267 22.67149 22.69057 22.69780 22.71227 22.77206 22.78614 41.50312 41.50863 41.54059 41.56622 41.57614 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 O O O O O 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 -0.254785 -0.266200 -0.435799 -0.432252 -0.429054 0.055395 -0.242069 0.273860 -0.433578 0.361787 0.216627 0.136792 -0.393205 -0.332098 -0.501130 -0.544620 -0.412531 0.338584 -0.385347 0.322014 0.272705 0.240350 0.257205 0.258690 0.361076 0.251941 0.274679 0.250516 0.220896 0.256324 0.354960 0.358265 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 O O O O O C C C C C C C C C C C C C C C -0.254785 -0.266200 -0.074723 -0.077292 -0.070788 0.055395 0.030636 0.273860 0.063977 0.361787 0.216627 0.136792 -0.134515 -0.080157 -0.226451 -0.294104 -0.191634 0.338584 -0.129023 0.322014 0.00000 -3.81887493e-02 1.10373519e+00 -4.87653771e-01 2.80083384e+02 -4.75097104e+00 1.63800949e+02 2.00327280e+00 -9.22157967e+00 9.77370375e+01 -2.9109 -0.0003 0.0002 0.0006 4.5896 10.0289 38.1516 58.0825 83.6584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1130 58.0747 83.6572 120.1609 147.5803 193.3919 207.5897 236.6748 247.9495 259.0025 285.6554 321.0976 332.1378 362.3388 371.7270 382.8424 406.1310 417.0023 432.5779 442.3901 454.4698 482.8044 498.0080 532.6619 560.5557 584.4835 606.2050 615.9730 620.3694 641.9128 703.8717 719.3998 730.7325 744.8629 786.2336 796.3013 806.8144 834.4849 840.8860 854.0912 865.4072 898.7966 919.4377 928.9147 936.5187 939.1014 958.1718 989.4890 1069.1582 1080.6524 1096.6046 1122.6802 1130.1491 1143.9469 1155.5255 1162.4612 1179.8963 1208.7312 1226.6685 1237.3614 1246.9641 1268.5202 1277.3337 1293.1413 1320.7741 1333.7041 1368.0837 1398.2700 1404.5120 1433.5258 1444.0182 1448.8182 1498.0542 1500.2048 1594.4846 1608.1998 1631.2257 1636.5197 3006.7618 3010.3635 3115.2465 3125.8957 3143.3274 3144.8542 3160.6905 3182.6399 3192.2393 3516.0620 3580.9543 3584.4189 6.9046 5.2045 6.2467 5.2516 4.9378 6.5535 5.6474 6.9647 6.3284 6.6733 4.9670 5.8420 3.8626 1.1198 1.1434 3.5108 3.7804 1.1981 4.5252 3.2738 3.4504 4.4059 6.9931 6.5374 4.9092 5.6045 6.1724 3.6624 4.6479 6.3506 3.4912 6.7973 4.3475 7.6659 1.4477 2.6994 2.2330 2.9110 1.6916 1.6049 5.5912 5.7224 3.1139 1.4755 2.9988 2.7763 1.3696 4.4785 2.7244 2.1841 2.5553 1.8508 1.5288 1.9956 1.4525 1.4427 1.5790 1.5615 1.5239 1.6707 1.7064 1.4794 2.0486 2.2524 1.5468 1.8148 1.7518 6.6109 4.8137 1.9969 3.9884 1.4815 3.2954 3.4597 6.8751 8.1568 7.2885 7.6655 1.0849 1.0634 1.1033 1.0891 1.0914 1.0909 1.0957 1.0958 1.0935 1.0655 1.0661 1.0660 0.0059 0.0103 0.0258 0.0447 0.0634 0.1444 0.1434 0.2299 0.2292 0.2638 0.2388 0.3549 0.2511 0.0866 0.0931 0.3032 0.3674 0.1228 0.4989 0.3775 0.4199 0.6051 1.0219 1.0928 0.9089 1.1281 1.3364 0.8187 1.0539 1.5418 1.0191 2.0726 1.3678 2.5059 0.5273 1.0085 0.8564 1.1943 0.7047 0.6898 2.4672 2.7237 1.5510 0.7501 1.5496 1.4426 0.7408 2.5835 1.8349 1.5027 1.8105 1.3745 1.1505 1.5386 1.1427 1.1486 1.2952 1.3442 1.3510 1.5071 1.5633 1.4025 1.9693 2.2192 1.5898 1.9019 1.9318 7.6153 5.5947 2.4178 4.9000 1.8322 4.3572 4.5876 10.2983 12.4293 11.4265 12.0958 5.7788 5.6778 6.3086 6.2700 6.3536 6.3566 6.4491 6.5394 6.5654 7.7611 8.0544 8.0695 1.3179 0.0629 1.9508 0.5309 2.1161 8.1528 5.9222 1.5244 2.5980 1.4185 10.4500 2.4905 0.6665 134.9657 146.9828 0.2749 8.1458 86.6720 9.2282 0.4425 37.3633 24.4505 4.6811 20.6625 0.6905 5.1984 10.3648 24.1629 9.3934 8.3234 10.1592 9.2235 1.5501 5.9683 41.7127 13.7125 4.7276 17.1587 67.2877 42.0862 74.6146 9.3049 67.6642 22.3702 73.0929 62.4648 2.2280 116.0592 48.7451 300.0255 185.2263 22.9808 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