Gaussian 09 GINC-KIMIK2077 CBGUSER 000066167 EM64L-G09RevD.01 31-May-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,6,7,10,11,4,5,8,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.1/rA:28OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10555.inp" -scrdir="/scratch/" chk=000066167.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066167 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 16 16 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 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 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 9 27 9 4 5 8 9 6 15 16 7 17 18 7 19 20 21 22 10 11 12 23 13 24 14 25 14 26 28 1.3554 0.981 1.2221 1.5411 1.541 1.5233 1.512 1.5266 1.0985 1.0954 1.5269 1.0958 1.0985 1.5237 1.0948 1.0961 1.0959 1.095 1.3954 1.3954 1.395 1.0857 1.3949 1.0858 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 8 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 3 3 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 5 8 9 8 9 9 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 11 11 2 3 3 12 23 23 13 24 24 14 25 25 14 26 26 13 28 28 111.9315 100.9408 114.2897 109.5834 114.244 109.612 107.9782 105.6467 110.519 114.3305 108.5782 110.3685 107.3017 105.6989 114.2622 110.4326 110.7911 108.4559 107.1074 106.2189 111.2836 110.3942 111.8553 109.8233 107.2954 106.2433 110.7729 111.0626 110.0218 111.6711 107.1161 120.0383 120.0467 119.915 124.2689 110.6797 125.0513 120.0432 121.7122 118.2382 120.0444 121.7975 118.155 119.9961 120.0219 119.9816 119.9961 120.0224 119.9813 120.0052 120.0005 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 4 4 5 5 8 8 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 11 11 3 3 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 3 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 28 13 28 12 28 12 28 0.036 179.9243 37.3347 -79.9298 158.8902 160.4334 43.169 -78.011 -78.2359 164.4997 43.3197 -37.1403 -159.2216 79.9652 -160.2706 77.6481 -43.1651 78.409 -43.6723 -164.4855 -147.787 32.2316 -32.2173 147.8013 90.001 -89.9804 -64.9469 114.9403 -174.8614 5.0258 60.115 -119.9978 -23.9024 -145.8665 95.1062 94.6628 -27.3013 -146.3286 -147.9843 90.0516 -28.9758 23.3957 -96.0713 145.0216 147.6789 28.2119 -90.6952 -95.0352 145.4978 26.5907 0.3117 120.2681 -120.9247 121.911 -118.1326 0.6746 -119.071 0.8854 119.6926 -179.9792 -0.9218 0.0023 179.0596 179.9852 0.6273 0.0038 -179.3542 -0.0036 179.7779 -179.0933 0.6882 -0.0085 -179.8365 179.3725 -0.4554 -0.0011 179.9125 -179.7828 0.1309 0.0072 -179.9064 179.8352 -0.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6028 LenP2D= 20898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.70D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00114 0.00215 0.00541 0.01587 0.01958 0.02092 0.02141 0.02155 0.02156 0.02157 0.02158 0.02163 0.02213 0.02258 0.02275 0.04086 0.04206 0.04489 0.04830 0.04986 0.05158 0.05476 0.05563 0.05654 0.05834 0.06580 0.07179 0.07246 0.07277 0.07385 0.08879 0.09443 0.11349 0.12553 0.14395 0.15845 0.15965 0.16000 0.16007 0.16039 0.18063 0.20441 0.20981 0.22004 0.22022 0.23516 0.24391 0.25255 0.26714 0.27119 0.28025 0.29214 0.29628 0.30440 0.31973 0.33831 0.33861 0.34133 0.34156 0.34193 0.34256 0.34264 0.34520 0.35268 0.35273 0.35310 0.35328 0.35425 0.39084 0.42170 0.42423 0.46176 0.46282 0.46526 0.47873 0.51248 0.86235 RFO step: Lambda=-5.62148561D-09. 1 2 3 0.00134203 0.00000175 0.00000000 0.00000761 0.00000748 0.00000748 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 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 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 2.65104 1.88142 2.36467 2.94109 2.95344 2.91598 2.91446 2.92761 2.09243 2.08186 2.94997 2.08313 2.08797 2.95799 2.08657 2.09075 2.08634 2.08737 2.68425 2.67802 2.66727 2.07094 2.67112 2.06819 2.67276 2.07093 2.67060 2.07111 2.07072 1.89855 1.78329 2.01553 1.93676 1.97683 1.90373 1.84761 1.81374 1.88603 1.97441 1.92388 1.97041 1.89309 1.84867 1.94956 1.88591 1.95729 1.93493 1.88671 1.83750 1.95303 1.91571 1.96522 1.92526 1.86775 1.85063 1.94007 1.92866 1.93475 1.94200 1.86895 2.08611 2.12668 2.07029 2.11463 1.95963 2.20824 2.10798 2.08783 2.08735 2.10593 2.09312 2.08413 2.09766 2.08979 2.09574 2.09987 2.08890 2.09440 2.08452 2.09933 2.09933 0.03794 -3.06632 0.71816 -1.32562 2.86140 2.87181 0.82804 -1.26813 -1.30906 2.93035 0.83419 -0.58071 -2.71649 1.49361 -2.76022 1.38718 -0.68591 1.47030 -0.66548 -2.73857 -2.86276 0.29499 -0.81489 2.34287 1.27026 -1.85517 -0.77179 2.40955 -2.72322 0.45813 1.42738 -1.67446 -0.58570 -2.72596 1.48631 1.43153 -0.70873 -2.77965 -2.73157 1.41135 -0.65957 0.22678 -1.87731 2.33325 2.35763 0.25354 -1.81909 -1.81484 2.36426 0.29163 0.21985 2.32739 -1.87796 2.35226 -1.82339 0.25444 -1.84574 0.26179 2.33963 -3.14066 -0.00740 -0.01471 3.11855 -3.14054 0.00556 0.01708 -3.12001 0.00399 -3.14001 -3.12927 0.00991 -0.00878 3.13757 3.12833 -0.00851 0.00461 -3.14147 -3.13456 0.00254 -0.00225 -3.13935 3.13458 -0.00252 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-0.00001 0.00001 0.00032 0.00040 0.00025 0.00032 0.00040 0.00025 0.00023 0.00030 0.00016 0.00153 0.00151 0.00161 0.00144 0.00141 0.00152 0.00151 0.00149 0.00159 0.00010 0.00003 0.00020 0.00013 0.00021 0.00014 -0.00016 -0.00013 -0.00025 -0.00023 -0.00016 -0.00014 -0.00206 -0.00212 -0.00223 -0.00208 -0.00214 -0.00225 -0.00195 -0.00201 -0.00212 -0.00279 -0.00311 -0.00319 -0.00289 -0.00322 -0.00329 -0.00297 -0.00329 -0.00336 0.00298 0.00340 0.00335 0.00310 0.00351 0.00347 0.00321 0.00362 0.00357 -0.00006 -0.00002 0.00001 0.00004 0.00006 0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00002 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-0.00012 -0.00005 0.00001 -0.00209 -0.00219 -0.00229 -0.00213 -0.00222 -0.00233 -0.00201 -0.00211 -0.00221 -0.00291 -0.00324 -0.00331 -0.00299 -0.00332 -0.00339 -0.00307 -0.00341 -0.00347 0.00307 0.00350 0.00343 0.00325 0.00368 0.00360 0.00332 0.00375 0.00368 -0.00010 -0.00002 -0.00007 0.00001 0.00009 0.00005 0.00006 0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 2.65103 1.88141 2.36468 2.94110 2.95356 2.91600 2.91446 2.92747 2.09244 2.08186 2.95010 2.08313 2.08794 2.95785 2.08657 2.09078 2.08634 2.08738 2.68425 2.67802 2.66726 2.07095 2.67113 2.06818 2.67276 2.07093 2.67059 2.07111 2.07072 1.89855 1.78338 2.01562 1.93666 1.97671 1.90380 1.84757 1.81349 1.88611 1.97444 1.92389 1.97048 1.89313 1.84887 1.94937 1.88596 1.95732 1.93489 1.88665 1.83727 1.95325 1.91562 1.96532 1.92525 1.86777 1.85059 1.94038 1.92850 1.93490 1.94177 1.86893 2.08606 2.12674 2.07028 2.11463 1.95962 2.20825 2.10799 2.08781 2.08735 2.10593 2.09313 2.08411 2.09766 2.08979 2.09574 2.09988 2.08890 2.09440 2.08451 2.09933 2.09933 0.03789 -3.06632 0.71843 -1.32528 2.86161 2.87206 0.82835 -1.26794 -1.30887 2.93061 0.83431 -0.57906 -2.71490 1.49534 -2.75870 1.38865 -0.68429 1.47191 -0.66393 -2.73688 -2.86285 0.29487 -0.81487 2.34285 1.27026 -1.85520 -0.77187 2.40953 -2.72339 0.45801 1.42734 -1.67445 -0.58779 -2.72815 1.48402 1.42940 -0.71095 -2.78197 -2.73359 1.40924 -0.66178 0.22387 -1.88056 2.32994 2.35464 0.25022 -1.82247 -1.81791 2.36085 0.28816 0.22293 2.33089 -1.87453 2.35550 -1.81971 0.25805 -1.84242 0.26554 2.34331 -3.14076 -0.00743 -0.01478 3.11855 -3.14045 0.00561 0.01714 -3.11999 0.00403 -3.13997 -3.12931 0.00988 -0.00880 3.13753 3.12835 -0.00851 0.00462 -3.14147 -3.13456 0.00254 -0.00226 -3.13936 3.13458 -0.00252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.008730 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.451217e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 9 27 9 4 5 8 9 6 15 16 7 17 18 7 19 20 21 22 10 11 12 23 13 24 14 25 14 26 28 1.4029 0.9956 1.2513 1.5564 1.5629 1.5431 1.5423 1.5492 1.1073 1.1017 1.5611 1.1023 1.1049 1.5653 1.1042 1.1064 1.104 1.1046 1.4204 1.4171 1.4115 1.0959 1.4135 1.0944 1.4144 1.0959 1.4132 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 5 5 8 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 7 7 19 5 5 5 6 6 21 3 3 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 27 5 8 9 8 9 9 6 15 16 15 16 16 7 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 10 11 11 2 3 3 12 23 23 13 24 24 14 25 25 14 26 26 13 28 28 108.7791 102.1751 115.4811 110.9683 113.2638 109.0759 105.8601 103.9195 108.0617 113.1252 110.2301 112.896 108.466 105.9208 111.7017 108.0546 112.1443 110.8634 108.1005 105.281 111.9004 109.762 112.5991 110.3094 107.0141 106.0335 111.1577 110.5044 110.853 111.2685 107.0828 119.5254 121.8496 118.6187 121.1593 112.2787 126.5227 120.7784 119.6237 119.5962 120.6612 119.9267 119.4116 120.187 119.7359 120.077 120.3139 119.6853 120.0003 119.4339 120.283 120.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 4 4 5 5 8 8 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 11 11 3 3 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 3 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 10 11 10 11 1 2 1 2 1 2 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 28 13 28 12 28 12 2.1738 -175.6874 41.1473 -75.9523 163.9461 164.5427 47.4431 -72.6585 -75.0035 167.8969 47.7953 -33.272 -155.6433 85.5775 -158.1492 79.4795 -39.2997 84.242 -38.1292 -156.9084 -164.0243 16.9019 -46.6895 134.2367 72.7803 -106.2935 -44.2204 138.0572 -156.0288 26.2487 81.7831 -95.9393 -33.5582 -156.1861 85.159 82.0207 -40.6072 -159.2621 -156.5076 80.8644 -37.7904 12.9936 -107.562 133.6854 135.0823 14.5267 -104.2259 -103.9825 135.4619 16.7093 12.5967 133.3497 -107.599 134.7743 -104.4727 14.5786 -105.7534 14.9997 134.051 -179.9468 -0.4242 -0.8431 178.6796 -179.9396 0.3188 0.9785 -178.7632 0.2286 -179.9093 -179.2941 0.568 -0.5029 179.7694 179.2401 -0.4876 0.2643 -179.993 -179.5973 0.1454 -0.1288 -179.8715 179.5981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,6,7,10,11,4,5,8,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.1/rA:28OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279482 0.000000 2.360263 2.429386 0.000000 2.905665 3.433490 1.541071 0.000000 3.697476 2.770086 1.540961 2.377159 0.000000 3.774853 3.542614 2.444235 1.526564 2.440167 0.000000 4.198427 3.152665 2.445237 2.439530 1.526873 1.523672 0.000000 2.816406 3.428335 1.523282 2.574211 2.573456 3.819448 3.819382 0.000000 1.355442 1.222056 1.511998 2.494601 2.494950 3.063632 3.067154 2.455263 0.000000 3.831809 3.918537 2.528982 3.802480 2.951277 4.836243 4.439036 1.395440 3.279592 0.000000 3.060864 4.420463 2.529079 2.952592 3.801982 4.439825 4.836317 1.395429 3.279501 2.415928 0.000000 4.781631 5.170321 3.813278 4.936983 4.315225 6.107317 5.797396 2.417139 4.494650 1.395025 2.789784 0.000000 4.189256 5.560351 3.813257 4.316437 4.936131 5.798335 6.106840 2.417060 4.494542 2.789756 1.394927 2.415991 0.000000 4.929152 5.874688 4.314234 5.143838 5.142713 6.512562 6.511705 2.790953 4.992318 2.415977 2.416025 1.394760 1.394913 0.000000 3.795296 4.406097 2.183637 1.098473 2.779416 2.146055 2.961758 2.723764 3.439641 3.867663 2.886991 4.838222 4.096708 4.931489 0.000000 2.573089 3.718418 2.228381 1.095371 3.364978 2.166620 3.344752 3.034335 2.683729 4.394020 3.003490 5.404885 4.350315 5.387083 1.766967 0.000000 3.999038 2.543137 2.227778 3.365883 1.095780 3.347727 2.172525 3.029977 2.685504 2.996439 4.390232 4.342957 5.399649 5.380390 3.846833 4.259643 0.000000 4.519577 3.829402 2.182486 2.778689 1.098527 2.964316 2.144782 2.721285 3.439217 2.884168 3.865195 4.093849 4.835284 4.928405 2.741268 3.846216 1.765132 0.000000 4.752356 4.633011 3.349976 2.177644 3.212103 1.094754 2.182194 4.567554 4.131971 5.579052 5.046426 6.780614 6.349451 7.111256 2.325462 2.722291 4.174021 3.441193 0.000000 3.626855 3.397530 2.988475 2.167527 3.174152 1.096145 2.157750 4.431020 3.079366 5.502980 4.982537 6.790098 6.375493 7.161405 3.003553 2.346764 3.895018 3.902001 1.764524 0.000000 4.279064 2.783542 3.002120 3.183885 2.172377 2.160078 1.095888 4.443027 3.100487 4.991488 5.516239 6.384340 6.802397 7.171933 3.906689 3.903814 2.357996 3.003018 2.898060 2.270662 0.000000 5.267513 4.179853 3.345480 3.203199 2.175339 2.180096 1.094999 4.559736 4.134506 5.039131 5.569412 6.340775 6.769744 7.100836 3.426493 4.163865 2.729864 2.317378 2.335600 2.902986 1.762478 0.000000 4.232740 3.695287 2.757168 4.160408 2.648541 4.894973 4.167054 2.172254 3.382266 1.085682 3.411207 2.134943 3.874994 3.387573 4.327453 4.893194 2.339993 2.616544 5.671386 5.552584 4.594870 4.688173 0.000000 2.901968 4.602804 2.758818 2.650180 4.160891 4.168287 4.896073 2.173200 3.385529 3.411854 1.085767 3.875110 2.134018 3.387150 2.616952 2.348936 4.892220 4.324867 4.692337 4.589608 5.568374 5.661757 4.329497 0.000000 5.684476 5.807747 4.682202 5.889415 4.945745 6.954555 6.465969 3.401361 5.299103 2.154467 3.875846 1.086066 3.400064 2.153800 5.787884 6.425387 4.786875 4.657472 7.628118 7.655333 6.999788 6.928900 2.452174 4.961124 0.000000 4.781908 6.416980 4.682253 4.946976 5.888620 6.467059 6.954088 3.401333 5.299253 3.875866 2.154421 3.400081 1.086112 2.153972 4.659881 4.794804 6.420581 5.784807 6.936691 6.992646 7.668251 7.616392 4.961054 2.450749 4.296746 0.000000 0.980983 2.412020 3.239167 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0.000000 1.402870 1.251332 1.542267 2.553185 2.529180 3.060968 3.188224 2.461793 0.000000 3.978062 3.478910 2.561066 3.914587 3.055534 4.951559 4.569896 1.420444 3.121354 0.000000 3.588402 4.476507 2.587905 2.991804 3.792060 4.492449 4.854644 1.417149 3.465411 2.440149 0.000000 5.035193 4.737677 3.867567 5.069214 4.406698 6.246015 5.923588 2.462064 4.393301 1.411457 2.821731 0.000000 4.735104 5.513933 3.885815 4.395840 4.946245 5.889141 6.146403 2.459534 4.645633 2.818587 1.413493 2.441743 0.000000 5.360281 5.629016 4.392352 5.269194 5.201348 6.647045 6.604880 2.849506 5.029963 2.449534 2.451866 1.414362 1.413219 0.000000 3.807376 4.567637 2.171838 1.107267 2.762440 2.193734 2.901937 2.763445 3.486688 4.041622 2.846182 5.033492 4.134385 5.076368 0.000000 2.453187 3.965424 2.232199 1.101670 3.422207 2.223018 3.440153 3.027096 2.756165 4.403576 3.039611 5.437457 4.406249 5.444842 1.792336 0.000000 4.017677 2.497936 2.220792 3.389212 1.102344 3.359170 2.224713 3.030622 2.635966 3.034067 4.394257 4.380950 5.413400 5.414612 3.830388 4.281008 0.000000 4.588004 3.867290 2.175737 2.856643 1.104906 3.126834 2.210490 2.670677 3.442408 3.000461 3.713320 4.167070 4.705890 4.898174 2.752604 3.904741 1.786841 0.000000 4.453438 4.931499 3.408489 2.212545 3.362240 1.104166 2.235552 4.700860 4.139978 5.842646 5.129894 7.074586 6.498463 7.361113 2.450910 2.731294 4.285910 3.759616 0.000000 3.150751 3.581701 2.894849 2.187058 3.136806 1.106375 2.208262 4.378187 2.932507 5.431738 5.026686 6.756414 6.436296 7.191141 3.083091 2.444480 3.765787 3.977768 1.777121 0.000000 4.376269 3.393345 3.155407 3.318963 2.213581 2.213467 1.104045 4.586118 3.373485 5.132848 5.686015 6.529029 6.973267 7.339774 3.924168 4.140935 2.389188 3.029583 2.882042 2.357850 0.000000 5.206094 4.600459 3.335548 3.140126 2.205673 2.219153 1.104588 4.530465 4.241569 5.174680 5.423684 6.447638 6.649163 7.097481 3.218230 4.156335 2.866737 2.360656 2.404400 3.023881 1.776374 0.000000 4.186976 3.043212 2.750395 4.257236 2.794571 4.994469 4.324333 2.181185 3.070565 1.095896 3.434999 2.172807 3.914403 3.439294 4.518534 4.870323 2.393426 2.875232 5.949651 5.406281 4.696737 4.941284 0.000000 3.510945 4.841907 2.800949 2.611049 4.102620 4.157664 4.851704 2.180286 3.675398 3.436201 1.094438 3.916053 2.171437 3.438255 2.405675 2.384219 4.874741 4.101118 4.640996 4.664507 5.726163 5.401481 4.345625 0.000000 5.867265 5.252723 4.734888 6.038115 5.062086 7.110878 6.618092 3.451080 5.134295 2.174309 3.917591 1.095890 3.437134 2.180593 6.025597 6.458842 4.835720 4.798002 7.969463 7.601625 7.130404 7.109015 2.496286 5.011905 0.000000 5.404868 6.462371 4.762002 5.012131 5.883316 6.547192 6.971024 3.448300 5.516069 3.914550 2.175672 3.436889 1.095985 2.178819 4.652127 4.863722 6.433468 5.615693 7.043027 7.090715 7.844072 7.432725 5.010354 2.493734 4.346062 0.000000 0.995603 2.374608 3.306846 3.786299 4.465117 4.280907 4.841692 3.894611 1.964312 4.566053 4.428313 5.563314 5.452997 5.956865 4.790907 3.389889 4.542543 5.375222 5.228899 3.734645 4.863216 5.926179 4.651766 4.414144 6.290085 6.116279 0.000000 6.358782 6.635343 5.488112 6.333916 6.260287 7.729083 7.678546 3.945283 6.085151 3.443444 3.445564 2.182709 2.181674 1.095779 6.087456 6.468666 6.433111 5.898541 8.416647 8.279477 8.415646 8.134338 4.344595 4.342641 2.516153 2.513782 6.901625 0.000000 1.1871968 0.4852050 0.4668292 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= 165 165 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 6008 LenP2D= 20757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.003822278832 -615.031337430213 -0.027515151381 -615.220068825496 -0.188731395283 -614.373112945229 0.846955880267 -615.222213618510 -0.849100673282 -615.317300278342 -0.095086659832 -615.318648392324 -0.001348113982 -615.318760756040 -0.000112363716 -615.318789528688 -0.000028772648 -615.318791195424 -0.000001666736 -615.318870577696 -0.000079382271 -615.318870805284 -0.000000227588 -615.318870742733 0.000000062551 -615.318870870069 -0.000000127336 -615.318870881878 -0.000000011809 -615.318870881979 -0.000000000100 -615.318870882019 -0.000000000040 -615.318870882023 -0.000000000004 -615.318870882 18 6.131474790728e+02 -3.242599390015e+03 1.110194119273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17191462e-01 2.58857550e-02 5.66288553e-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 8 8 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 -0.010909675 0.017449235 0.021841924 0.025447855 0.016823598 -0.035319780 -0.005387480 -0.012805546 -0.001192482 0.000017512 0.000870769 0.015743973 -0.001899160 -0.005902070 -0.009850330 0.010117379 0.003455897 0.009916560 0.012121487 -0.004747363 -0.011488839 0.018807860 -0.002445960 0.002657362 -0.009426509 -0.024773683 0.011351660 -0.002069553 -0.001647639 -0.010693548 -0.004853091 0.003307092 0.010753716 -0.005596567 -0.002333330 -0.007913496 -0.004296673 0.002415556 0.007917755 -0.014200192 -0.000641455 -0.000691447 -0.007314088 -0.002464914 -0.000850956 -0.004216537 0.004442519 0.002565201 -0.002007389 0.003508909 -0.003842018 -0.007365320 -0.001722068 0.002243493 0.002441423 -0.002845666 0.005164288 0.004638310 0.004076332 0.002475009 0.002509848 0.002037201 -0.004031239 0.002234482 -0.005681427 -0.001856933 0.005916087 -0.001617520 -0.003460472 0.005796299 0.001255230 0.002777936 -0.003182070 -0.001911493 -0.005607443 -0.003407038 0.001586201 0.005557258 0.003045912 0.010540616 -0.004047592 -0.006963112 -0.000229023 -0.000119560 0.035319780 0.008962963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.330155496617 -615.330418731414 -0.000263234797 -615.330418427307 0.000000304107 -615.330467126404 -0.000048699097 -615.330466189936 0.000000936469 -615.330467571570 -0.000001381635 -615.330467571779 -0.000000000209 -615.330467612787 -0.000000041009 -615.330467613068 -0.000000000280 -615.330467613184 -0.000000000117 -615.330467613179 0.000000000005 -615.330467613 11 6.122069240186e+02 -3.211407825619e+03 1.095145847418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 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 -18.810351 -18.766808 -10.035273 -9.933659 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85936 0.95415 0.88971 1.26105 0.99677 1.18602 0.50702 0.21425 0.41461 1.13253 0.85914 0.97561 0.85639 1.02084 1.29119 1.06435 0.36502 0.43571 0.23655 1.17435 0.81379 0.72377 0.58710 0.87016 0.83687 0.88331 -0.03390 0.01495 -0.02011 1.17430 0.81415 0.72163 0.67166 0.86186 0.93085 0.86646 0.09855 0.21084 0.14210 1.17431 0.81416 0.72200 0.66545 0.86079 0.87749 0.91579 0.10461 0.20066 0.18233 1.17431 0.81421 0.72257 0.63758 0.87022 0.90573 0.87464 0.12684 0.21555 0.13711 1.17431 0.81425 0.72289 0.62762 0.87272 0.91203 0.86435 0.13240 0.17675 0.12361 1.17442 0.81381 0.75241 0.44800 0.88104 0.77106 0.92171 -0.15547 0.22078 -0.21330 1.17472 0.81377 0.80911 0.27799 0.71136 0.87232 0.82323 0.18832 0.11009 0.08176 1.17438 0.81401 0.75171 0.55410 0.92647 0.75956 0.93005 0.03939 0.23610 0.16373 1.17438 0.81400 0.75100 0.56706 0.92215 0.76072 0.93177 0.01913 0.24394 0.19983 1.17441 0.81412 0.75420 0.53275 0.92010 0.75377 0.93104 0.01991 0.24847 0.10109 1.17441 0.81411 0.75406 0.53106 0.92012 0.75503 0.92931 0.03492 0.24720 0.07979 1.17442 0.81416 0.75531 0.53635 0.93809 0.75541 0.90891 0.14176 0.24343 -0.02802 0.51306 0.27947 0.51309 0.23517 0.51238 0.24682 0.51417 0.25471 0.51502 0.27296 0.51545 0.25694 0.51559 0.25517 0.51569 0.27518 0.51519 0.24399 0.51817 0.23547 0.51604 0.25809 0.51619 0.25906 0.47318 0.14965 0.51592 0.25527 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 O O 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 -0.415289 -0.237344 0.149702 -0.492403 -0.517584 -0.478746 -0.420931 0.385534 0.137326 -0.349492 -0.383996 -0.249853 -0.240010 -0.239811 0.207469 0.251732 0.240793 0.231119 0.212019 0.227615 0.229236 0.209128 0.240819 0.246354 0.225872 0.224759 0.377172 0.228809 0.00000 -1.17739447e-01 -1.11871383e-01 5.70950348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2993 -0.2843 1.4512 1.5088 -77.3018 -79.8456 -83.3892 -0.1903 3.2241 2.3339 2.8771 0.3332 -3.2103 -0.1903 3.2241 2.3339 -38.3382 41.6679 7.9410 17.1990 1.9099 4.0766 -21.8521 -8.4426 1.2833 1.3025 -2229.0195 -489.6521 -635.5502 23.8140 -21.4352 43.6497 12.0879 -10.6763 39.1839 -518.9943 -486.5006 -237.4125 17.5208 1.1877 -11.7349 0 -615.3304676 6.356E-9 6.578E-6 2.1390359,0.2477603,-2.3867962,-0.141499,2.397025,1.7352322 C01 [X(C12H14O2)] -0.1177394 -0.1118714 0.5709503 @ 0.000001815 -0.000001079 -0.000005841 -0.000002724 -0.000001098 -0.000010909 0.000007620 0.000019750 -0.000006017 0.000011235 -0.000016361 -0.000005509 0.000000519 -0.000008320 0.000005552 -0.000012580 0.000010358 -0.000008503 -0.000004547 -0.000002654 -0.000012351 -0.000001012 -0.000003052 0.000004244 -0.000001384 0.000000189 0.000014109 -0.000003094 0.000004715 0.000004318 0.000008810 0.000002804 0.000001975 -0.000000471 -0.000001001 0.000005843 -0.000004189 0.000001271 0.000005723 -0.000000659 0.000002993 0.000014715 0.000002352 -0.000001123 -0.000003339 0.000005582 -0.000001189 0.000001095 -0.000008915 -0.000005190 -0.000003133 -0.000006485 -0.000000687 -0.000000050 0.000008661 0.000004782 -0.000005801 0.000003747 0.000000115 -0.000011139 0.000004684 -0.000009291 -0.000005587 -0.000004960 -0.000001130 -0.000012206 -0.000004893 -0.000000986 0.000003327 0.000001109 0.000002240 0.000001944 -0.000006542 0.000001225 0.000009244 0.000005231 0.000002400 0.000009654 0.000001766 -0.000002095 -0.000003127 -0.000000675 0.000002413 0.000011771 176.12719999999996 AuxInfo=1/0/N:14,12,13,6,7,10,11,4,5,8,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.1/rA:28OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000066167 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,6,7,10,11,4,5,8,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.1/rA:28OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11513.inp" -scrdir="/scratch/" chk=000066167-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066167 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 16 16 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 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 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000153 0.000051 0.106707 0.032721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.7246350189 168 392 168 51 51 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 28 28 28 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,6,7,10,11,4,5,8,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.1/rA:28OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313112 0.000000 2.446860 2.498305 0.000000 2.831185 3.658590 1.556359 0.000000 3.748699 2.890698 1.562891 2.427113 0.000000 3.513580 3.830125 2.445892 1.549222 2.497370 0.000000 4.161684 3.553921 2.493595 2.475579 1.561054 1.565301 0.000000 3.093016 3.295508 1.543072 2.621012 2.593981 3.868129 3.869945 0.000000 1.402869 1.251331 1.542267 2.553185 2.529180 3.060968 3.188224 2.461794 0.000000 3.978061 3.478909 2.561065 3.914586 3.055534 4.951558 4.569896 1.420444 3.121353 0.000000 3.588401 4.476507 2.587905 2.991804 3.792060 4.492449 4.854644 1.417149 3.465411 2.440149 0.000000 5.035193 4.737676 3.867566 5.069214 4.406697 6.246015 5.923588 2.462064 4.393301 1.411457 2.821731 0.000000 4.735103 5.513932 3.885814 4.395840 4.946245 5.889141 6.146403 2.459534 4.645633 2.818586 1.413494 2.441743 0.000000 5.360281 5.629016 4.392352 5.269195 5.201348 6.647046 6.604880 2.849506 5.029963 2.449534 2.451867 1.414362 1.413219 0.000000 3.807376 4.567636 2.171838 1.107267 2.762440 2.193734 2.901937 2.763445 3.486688 4.041621 2.846182 5.033491 4.134386 5.076368 0.000000 2.453187 3.965424 2.232200 1.101671 3.422208 2.223018 3.440153 3.027096 2.756165 4.403576 3.039610 5.437457 4.406249 5.444842 1.792336 0.000000 4.017676 2.497936 2.220792 3.389211 1.102343 3.359170 2.224712 3.030622 2.635967 3.034068 4.394257 4.380950 5.413400 5.414612 3.830387 4.281008 0.000000 4.588004 3.867290 2.175737 2.856643 1.104907 3.126835 2.210491 2.670676 3.442409 3.000461 3.713320 4.167069 4.705889 4.898174 2.752604 3.904741 1.786841 0.000000 4.453439 4.931499 3.408490 2.212546 3.362240 1.104167 2.235553 4.700860 4.139979 5.842647 5.129894 7.074586 6.498463 7.361114 2.450909 2.731295 4.285910 3.759617 0.000000 3.150751 3.581702 2.894850 2.187058 3.136806 1.106375 2.208262 4.378187 2.932508 5.431738 5.026686 6.756414 6.436296 7.191141 3.083091 2.444481 3.765787 3.977768 1.777121 0.000000 4.376268 3.393345 3.155407 3.318962 2.213580 2.213467 1.104045 4.586117 3.373485 5.132848 5.686014 6.529028 6.973267 7.339774 3.924167 4.140935 2.389187 3.029583 2.882042 2.357849 0.000000 5.206094 4.600459 3.335548 3.140126 2.205673 2.219154 1.104588 4.530465 4.241570 5.174679 5.423683 6.447637 6.649162 7.097481 3.218230 4.156336 2.866736 2.360656 2.404401 3.023881 1.776374 0.000000 4.186975 3.043213 2.750395 4.257235 2.794570 4.994469 4.324332 2.181185 3.070565 1.095897 3.435000 2.172807 3.914402 3.439294 4.518534 4.870324 2.393426 2.875231 5.949651 5.406281 4.696736 4.941283 0.000000 3.510945 4.841907 2.800949 2.611049 4.102621 4.157665 4.851705 2.180287 3.675398 3.436201 1.094437 3.916053 2.171438 3.438255 2.405676 2.384218 4.874741 4.101118 4.640997 4.664507 5.726163 5.401481 4.345626 0.000000 5.867264 5.252723 4.734888 6.038114 5.062085 7.110878 6.618091 3.451080 5.134295 2.174310 3.917591 1.095890 3.437133 2.180593 6.025597 6.458842 4.835720 4.798001 7.969464 7.601625 7.130404 7.109015 2.496286 5.011905 0.000000 5.404869 6.462370 4.762002 5.012132 5.883316 6.547193 6.971025 3.448300 5.516069 3.914550 2.175673 3.436889 1.095985 2.178819 4.652128 4.863722 6.433468 5.615693 7.043028 7.090716 7.844072 7.432725 5.010354 2.493734 4.346062 0.000000 0.995603 2.374607 3.306846 3.786299 4.465116 4.280907 4.841692 3.894611 1.964312 4.566052 4.428312 5.563313 5.452997 5.956865 4.790907 3.389889 4.542543 5.375221 5.228900 3.734645 4.863215 5.926178 4.651765 4.414144 6.290084 6.116279 0.000000 6.358782 6.635342 5.488112 6.333916 6.260288 7.729084 7.678547 3.945284 6.085151 3.443444 3.445565 2.182710 2.181675 1.095779 6.087457 6.468666 6.433112 5.898541 8.416648 8.279478 8.415646 8.134338 4.344595 4.342642 2.516153 2.513782 6.901625 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,6,7,10,11,4,5,8,9,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.3,14.1/rA:28OO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s2s3;s8;s8;s10;s11;s12s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1871970 0.4852051 0.4668292 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= 6328 NPrTT= 32214 LenC2= 6008 LenP2D= 20757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.034528455709 -615.032847920730 0.001680534979 -615.216413132601 -0.183565211871 -614.523069911444 0.693343221157 -615.263506577707 -0.740436666262 -615.329291211471 -0.065784633765 -615.330227450681 -0.000936239209 -615.330322966675 -0.000095515995 -615.330334788650 -0.000011821974 -615.330419704709 -0.000084916060 -615.330419292816 0.000000411893 -615.330419991612 -0.000000698796 -615.330420018581 -0.000000026969 -615.330420063466 -0.000000044884 -615.330420065552 -0.000000002087 -615.330420065607 -0.000000000055 -615.330420065602 0.000000000005 -615.330420065626 -0.000000000023 -615.330420066 18 6.122072486154e+02 -3.211408497593e+03 1.095146193893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 2.35D+02 7.60D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 4.78D+01 1.63D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.05D-01 6.24D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 4.28D-05 5.40D-04. 52 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 1.55D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.18D-12 8.95D-08. 1 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 7.21D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.220 2.391 106.545 -0.197 -16.814 114.190 259.981 13.424 197.389 -2.243 -61.628 222.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1405.200S 2017-05-31T01:10:44.000+02:00 -18.81035 -18.76680 -10.03526 -9.93365 -9.92050 -9.90726 -9.90688 -9.90659 -9.90552 -9.90420 -9.89574 -9.89219 -9.89206 -9.89004 -1.01673 -0.93538 -0.78915 -0.76144 -0.69442 -0.67549 -0.64537 -0.64109 -0.58377 -0.54918 -0.54459 -0.50958 -0.49790 -0.47031 -0.44219 -0.42829 -0.41913 -0.40263 -0.39811 -0.38835 -0.38256 -0.37295 -0.36715 -0.34579 -0.33486 -0.32054 -0.31238 -0.30575 -0.29642 -0.29353 -0.29010 -0.28634 -0.27574 -0.27349 -0.23596 -0.22618 -0.21754 -0.06001 -0.03864 -0.02761 0.03412 0.08238 0.08708 0.08998 0.10222 0.11020 0.11790 0.12713 0.12806 0.13725 0.13812 0.14443 0.15861 0.16309 0.16427 0.17360 0.19882 0.20463 0.20943 0.22097 0.22376 0.23714 0.24775 0.25615 0.26292 0.26625 0.27907 0.28232 0.28672 0.29579 0.29964 0.30573 0.31476 0.32376 0.33417 0.34178 0.34846 0.36298 0.37511 0.38057 0.38324 0.39750 0.40488 0.41158 0.41970 0.42462 0.43932 0.44356 0.45554 0.47242 0.48282 0.48507 0.48759 0.50859 0.52280 0.54819 0.55586 0.57603 0.58710 0.60255 0.62012 0.63141 0.64651 0.65880 0.66829 0.69501 0.71997 0.74876 0.78078 0.81666 0.83327 0.85091 0.86556 0.90835 0.92265 0.93894 0.95756 0.96026 0.97879 0.99301 1.01787 1.03495 1.04797 1.08100 1.09892 1.12517 1.13591 1.14879 1.17065 1.17893 1.22255 1.25611 1.27738 1.29910 1.34763 1.42566 1.49414 1.51891 1.64359 1.76250 22.31049 22.46423 22.54708 22.55846 22.57542 22.62025 22.64007 22.65731 22.68326 22.70148 22.73406 22.78332 41.46648 41.55999 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 O O 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 -0.415339 -0.237403 0.150019 -0.492563 -0.517655 -0.478754 -0.420899 0.385729 0.137375 -0.349513 -0.384147 -0.249859 -0.240039 -0.239831 0.207472 0.251751 0.240790 0.231097 0.212012 0.227620 0.229221 0.209130 0.240824 0.246353 0.225877 0.224763 0.377163 0.228806 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 O O C C C C C C C C C C C C -0.038176 -0.237403 0.150019 -0.033341 -0.045767 -0.039122 0.017452 0.385729 0.137375 -0.108688 -0.137794 -0.023982 -0.015276 -0.011025 0.00000 -1.03109341e-01 -4.85068623e-01 3.26097361e-01 1.60220078e+02 2.39058748e+00 1.06544764e+02 -1.96861880e-01 -1.68135391e+01 1.14190055e+02 -13.0576 -4.4906 -1.7994 0.0005 0.0008 0.0009 18.0938 40.6759 44.9893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7107 40.4493 44.8448 83.4702 126.8214 150.9951 228.9944 254.3321 303.1357 342.2474 354.7548 399.9522 461.3173 508.5527 545.6147 577.4524 612.6288 624.7555 646.0760 693.8922 701.8725 711.6130 766.0985 788.4027 820.7827 849.6460 861.2438 895.7655 917.3390 953.9397 970.2656 974.9497 985.8099 991.3046 995.5514 1024.0532 1031.0367 1053.0195 1074.0320 1079.3628 1136.3516 1172.7162 1173.0667 1194.6682 1206.8088 1214.4758 1219.7801 1240.1944 1271.3910 1281.1547 1300.6739 1310.6974 1316.1033 1322.4599 1377.6901 1434.0569 1461.6558 1469.4866 1472.9738 1482.0711 1489.5911 1589.2431 1608.8379 1640.7428 2996.9934 2999.1192 3008.9654 3021.4542 3052.4637 3072.5483 3088.7451 3094.7523 3122.8116 3130.9607 3144.1526 3153.5198 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