Gaussian 09 GINC-KIMIK2022 CBGUSER 000273829 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4697.inp" -scrdir="/scratch/" chk=000273829.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 4 5 11 23 11 7 9 12 8 10 13 7 8 11 14 15 16 17 18 10 19 20 21 22 1.454 1.454 1.3805 0.993 1.2062 1.5402 1.5481 1.1036 1.5402 1.5481 1.1036 1.5427 1.5427 1.5161 1.1223 1.1036 1.1119 1.1119 1.1036 1.545 1.1024 1.0999 1.0999 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 7 7 9 1 1 1 8 8 10 7 7 7 8 8 11 4 4 4 6 6 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 5 9 9 21 2 2 3 1 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 5 23 7 9 12 9 12 12 8 10 13 10 13 13 8 11 14 11 14 14 6 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 6 6 104.2222 113.0586 106.9511 103.6834 104.6485 113.2199 112.6208 114.5886 106.9516 103.6828 104.6489 113.2202 112.6204 114.5886 112.2326 108.997 108.9376 108.9978 108.9385 108.6745 110.5791 110.9801 108.1151 110.5946 109.7221 106.7382 110.5799 108.1155 110.9798 109.7219 110.595 106.7372 104.0167 110.6409 112.4366 110.993 112.1912 106.6519 104.0167 112.4373 110.6397 112.1917 110.9924 106.6525 119.4042 109.1491 131.4467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 23 23 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 8 8 8 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 8 8 14 14 4 4 4 19 19 19 20 20 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 5 5 5 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 7 9 12 8 10 13 3 6 6 15 16 6 15 16 6 15 16 10 19 20 10 19 20 10 19 20 6 17 18 6 17 18 6 17 18 9 21 22 9 21 22 9 21 22 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 2 3 2 3 2 3 5 21 22 5 21 22 5 21 22 75.849 -44.0463 -164.4628 -75.848 44.0475 164.4638 0.0003 -179.9995 -59.3869 177.4939 60.7513 54.1826 -68.9366 174.3208 -173.8063 63.0744 -53.6681 26.1071 -93.1424 147.725 -89.4222 151.3283 32.1957 139.5379 20.2884 -98.8442 59.3851 -60.7535 -177.4949 -54.1841 -174.3227 68.9359 173.8051 53.6665 -63.0749 -26.1105 -147.7294 93.1376 89.4191 -32.1998 -151.3327 -139.5414 98.8398 -20.2932 43.5496 166.8922 -75.6213 164.3904 -72.267 45.2196 -77.1763 46.1663 163.6528 -43.5488 75.6228 -166.8917 -164.3891 -45.2176 72.2679 77.1766 -163.6518 -46.1663 118.5748 -61.4249 -118.623 61.3772 -0.0233 179.9769 0.0021 121.7841 -119.0054 119.0113 -119.2067 0.0038 -121.7789 0.0031 119.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3944 LenP2D= 14247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.52D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00350 0.00419 0.00926 0.01828 0.02042 0.02353 0.03184 0.03352 0.03481 0.03905 0.04152 0.04268 0.04744 0.04871 0.05016 0.05049 0.05195 0.05597 0.05795 0.05877 0.06797 0.06842 0.07624 0.07669 0.07813 0.08060 0.08311 0.08384 0.08982 0.09191 0.09708 0.14134 0.14460 0.15235 0.17253 0.18099 0.20627 0.24077 0.24640 0.25530 0.25816 0.26110 0.27240 0.27406 0.28336 0.29314 0.30716 0.31868 0.32411 0.32758 0.33277 0.33287 0.33324 0.33421 0.33449 0.33564 0.33658 0.33680 0.33940 0.43997 0.49055 0.88019 RFO step: Lambda=-4.43828773D-10. 1 2 0.00016645 0.00000004 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.81176 2.81666 2.65994 1.88177 2.36256 2.92144 2.94179 2.08268 2.92113 2.94328 2.08186 2.95951 2.92786 2.86895 2.09344 2.08874 2.09039 2.08711 2.09139 2.96329 2.08353 2.08785 2.08787 2.08376 1.77682 1.90338 1.89270 1.80908 1.85476 1.98255 1.93330 1.98054 1.89423 1.80449 1.85281 1.98218 1.93714 1.98137 1.93879 1.92146 1.87404 1.94954 1.91867 1.85812 1.92003 1.93818 1.88441 1.91747 1.91584 1.88730 1.92920 1.89939 1.92616 1.91118 1.92473 1.87209 1.81159 1.92158 1.95328 1.93232 1.96487 1.88047 1.81202 1.95299 1.92193 1.96432 1.93181 1.88103 2.12073 1.93550 2.22684 1.29842 -0.81358 -2.90561 -1.29165 0.81820 2.90814 0.01661 -3.10925 -1.07834 3.07828 1.01205 0.92277 -1.20379 3.01316 -3.10735 1.04927 -1.01696 0.48591 -1.58290 2.60936 -1.56440 2.64997 0.55905 2.48996 0.42115 -1.66978 1.07197 -1.02747 -3.07735 -0.92425 -3.02370 1.20961 3.10167 1.00223 -1.04764 -0.49947 -2.62236 1.56915 1.54966 -0.57323 -2.66491 -2.49888 1.66141 -0.43027 0.80338 2.94222 -1.26780 2.97218 -1.17217 0.90099 -1.29502 0.84381 2.91698 -0.80105 1.29133 -2.93576 -2.95384 -0.86146 1.19464 1.27069 -2.92012 -0.86402 1.22242 -1.90224 -2.89819 0.26034 -0.80358 2.35494 0.00893 2.12425 -2.05287 2.07033 -2.09754 0.00852 -2.10676 0.00855 2.11462 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00051 0.00050 0.00048 0.00048 0.00049 0.00049 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00007 0.00006 0.00006 0.00008 0.00009 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00005 -0.00002 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00005 0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00001 0.00000 0.00001 0.00058 0.00057 0.00054 0.00054 0.00058 0.00057 -0.00004 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00005 -0.00008 -0.00008 2.81175 2.81664 2.65992 1.88177 2.36256 2.92144 2.94179 2.08267 2.92114 2.94330 2.08186 2.95953 2.92785 2.86895 2.09344 2.08874 2.09039 2.08711 2.09139 2.96328 2.08353 2.08785 2.08787 2.08376 1.77681 1.90338 1.89271 1.80908 1.85475 1.98257 1.93329 1.98054 1.89423 1.80450 1.85280 1.98217 1.93714 1.98138 1.93878 1.92143 1.87405 1.94955 1.91869 1.85813 1.92003 1.93818 1.88442 1.91746 1.91582 1.88732 1.92920 1.89939 1.92616 1.91118 1.92473 1.87209 1.81159 1.92157 1.95330 1.93231 1.96487 1.88048 1.81201 1.95298 1.92195 1.96431 1.93182 1.88103 2.12074 1.93551 2.22681 1.29842 -0.81359 -2.90562 -1.29165 0.81819 2.90813 0.01661 -3.10924 -1.07834 3.07829 1.01203 0.92278 -1.20377 3.01316 -3.10734 1.04929 -1.01697 0.48594 -1.58285 2.60940 -1.56438 2.65001 0.55908 2.48998 0.42119 -1.66975 1.07199 -1.02746 -3.07733 -0.92425 -3.02369 1.20962 3.10169 1.00225 -1.04763 -0.49944 -2.62231 1.56919 1.54969 -0.57318 -2.66486 -2.49886 1.66146 -0.43023 0.80338 2.94221 -1.26780 2.97216 -1.17219 0.90098 -1.29504 0.84379 2.91696 -0.80105 1.29132 -2.93576 -2.95380 -0.86143 1.19468 1.27070 -2.92012 -0.86401 1.22299 -1.90167 -2.89765 0.26088 -0.80301 2.35552 0.00889 2.12419 -2.05293 2.07027 -2.09762 0.00845 -2.10682 0.00848 2.11454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001168 0.000166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.127312e-10 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 4 5 11 23 11 7 9 12 8 10 13 7 8 11 14 15 16 17 18 10 19 20 21 22 1.4879 1.4905 1.4076 0.9958 1.2502 1.546 1.5567 1.1021 1.5458 1.5575 1.1017 1.5661 1.5494 1.5182 1.1078 1.1053 1.1062 1.1044 1.1067 1.5681 1.1026 1.1048 1.1049 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 1 1 1 7 7 9 1 1 1 8 8 10 7 7 7 8 8 11 4 4 4 6 6 15 5 5 5 6 6 17 4 4 4 10 10 19 5 5 5 9 9 21 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 4 4 4 23 23 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 8 8 8 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 8 8 14 14 4 4 4 19 19 19 20 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 4 4 5 5 5 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 7 9 12 8 10 13 3 6 6 15 16 6 15 16 6 15 16 10 19 20 10 19 20 10 19 20 6 17 18 6 17 18 6 17 18 9 21 22 9 21 22 9 21 22 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 2 3 2 3 2 3 5 21 22 5 21 22 5 21 74.3939 -46.6148 -166.4793 -74.0058 46.8795 166.6241 0.9516 -178.1467 -61.7844 176.3725 57.9862 52.871 -68.9721 172.6416 -178.0381 60.1188 -58.2675 27.8404 -90.6936 149.5051 -89.6337 151.8322 32.031 142.6642 24.1301 -95.6711 61.4193 -58.8699 -176.3191 -52.9558 -173.245 69.3057 177.7129 57.4237 -60.0255 -28.6174 -150.2501 89.9056 88.7889 -32.8438 -152.6881 -143.1754 95.1919 -24.6525 46.0304 168.5767 -72.6398 170.2934 -67.1603 51.6232 -74.1994 48.3468 167.1304 -45.8967 73.9876 -168.2065 -169.2424 -49.3581 68.4478 72.8051 -167.3107 -49.5047 70.0394 -108.9903 -166.0541 14.9162 -46.042 134.9283 0.5118 121.7105 -117.6207 118.6209 -120.1804 0.4884 -120.7087 0.49 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.217915 0.000000 4.544841 2.235084 0.000000 1.453984 4.756532 4.459304 0.000000 1.453982 4.756808 4.459114 2.294976 0.000000 2.873346 2.361627 2.484792 2.534218 2.534224 0.000000 2.406659 3.428444 3.101118 1.540171 2.872348 1.542667 0.000000 2.406662 3.428863 3.100823 2.872342 1.540167 1.542665 2.561353 0.000000 2.361310 5.054308 5.361734 1.548143 2.437741 2.992693 2.578572 3.256735 0.000000 2.361300 5.054517 5.361652 2.437740 1.548145 2.992723 3.256768 2.578573 1.545039 0.000000 4.116493 1.380481 1.206173 3.841767 3.841774 1.516076 2.490171 2.490182 4.473423 4.473456 0.000000 2.035572 5.615937 5.139526 1.103590 3.224209 3.511881 2.213044 3.891070 2.244212 3.348889 4.667210 0.000000 2.035575 5.616334 5.139225 3.224215 1.103590 3.511880 3.891070 2.213036 3.348907 2.244212 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2.209190 4.338818 2.871439 4.212623 2.460094 2.650267 3.762254 4.586005 4.159996 1.766316 0.000000 3.286735 4.642615 5.355010 3.218527 2.214999 2.984307 3.649505 2.689450 2.209193 1.099860 4.338925 4.212642 2.871416 2.460232 4.160117 4.586078 3.762284 2.650277 2.944020 2.375882 0.000000 2.901902 6.132080 6.395428 3.189614 2.194359 4.078765 4.252333 3.478769 2.196086 1.102401 5.548410 3.899591 2.422768 3.884009 4.888422 5.035978 4.313093 3.713738 2.334907 2.944051 1.766322 0.000000 6.060616 0.993002 2.365583 5.637261 5.637511 3.262068 4.231722 4.232087 6.026056 6.026246 1.991383 6.442112 6.442481 3.333258 4.189897 4.412337 4.412713 4.190532 7.099724 5.607782 5.608150 7.099978 0.000000 2.2609426 0.7357027 0.7339185 -9.94636 -9.92551 -9.90097 -9.90096 -9.89931 -9.89923 -1.03535 -0.95344 -0.94667 -0.75299 -0.70647 -0.70483 -0.62165 -0.59451 -0.54638 -0.53312 -0.48447 -0.47705 -0.44364 -0.41820 -0.41462 -0.40662 -0.40292 -0.38494 -0.36860 -0.35745 -0.35042 -0.32982 -0.32374 -0.31517 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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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 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0.24641 0.51620 0.27162 0.51619 0.27158 0.51590 0.24637 0.47400 0.15209 -0.3689 -0.9201 2.9077 3.0720 -63.2257 -61.5797 -71.1243 -0.4580 1.7023 3.2002 2.0842 3.7302 -5.8144 -0.4580 1.7023 3.2002 40.5836 11.3398 1.5617 -0.5240 -8.1284 29.9546 -0.4824 -0.4013 -3.1151 -1.2232 -1237.2068 -377.5625 -358.7106 -23.0561 96.9458 3.6549 -8.8034 8.7361 1.7974 -293.1916 -331.4274 -120.3303 9.7003 7.7298 9.8221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200953 0.000000 4.807821 2.320286 0.000000 1.487919 4.464512 4.753181 0.000000 1.490513 4.953158 4.399669 2.311468 0.000000 2.951172 2.410509 2.486661 2.549427 2.543655 0.000000 2.461582 3.019351 3.469667 1.545961 2.887107 1.566105 0.000000 2.464887 3.768311 2.905345 2.884380 1.545793 1.549355 2.568851 0.000000 2.393901 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2.503667 3.091004 3.939842 2.843325 0.000000 3.432544 4.051244 3.070053 3.854360 2.191976 2.194061 3.523418 1.106714 3.920891 2.930683 2.865839 4.924711 2.544794 2.469196 4.346263 3.945666 1.780470 0.000000 2.903164 5.928788 6.540424 2.195138 3.205445 4.083047 3.491449 4.268370 1.102555 2.213058 5.545098 2.412981 3.934382 3.831356 3.732928 4.317423 5.042333 4.907846 0.000000 3.328513 4.421872 5.422543 2.219896 3.239497 2.974092 2.700443 3.664673 1.104841 2.238311 4.284928 2.841902 4.234453 2.399392 2.663612 3.768844 4.585748 4.181292 1.782907 0.000000 3.330538 4.955377 5.120387 3.245348 2.220396 2.987064 3.686277 2.704442 2.237923 1.104851 4.312173 4.237507 2.839610 2.443826 4.205289 4.598503 3.772835 2.659365 2.972449 2.415978 0.000000 2.894292 6.320648 6.290951 3.196774 2.196186 4.085724 4.271494 3.494848 2.212774 1.102676 5.558712 3.920542 2.416432 3.855816 4.916737 5.028946 4.327539 3.731063 2.347587 2.977741 1.783376 0.000000 6.037446 0.995790 2.389397 5.375374 5.791557 3.276891 3.880996 4.494408 5.888773 6.158430 1.971830 6.018705 6.665848 3.465874 3.633634 3.998658 4.638256 4.694439 6.915822 5.415385 5.866552 7.259278 0.000000 2.1861270 0.7576979 0.6919080 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3948 LenP2D= 14216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.800077973351 -536.884688835116 -0.084610861765 -536.971664119138 -0.086975284022 -536.279638299789 0.692025819349 -536.963128043171 -0.683489743382 -537.045990399473 -0.082862356302 -537.046928022147 -0.000937622674 -537.047018125065 -0.000090102917 -537.047038459167 -0.000020334102 -537.046965789655 0.000072669511 -537.046965798351 -0.000000008695 -537.046965899953 -0.000000101603 -537.046966109544 -0.000000209591 -537.046966141710 -0.000000032166 -537.046966142551 -0.000000000841 -537.046966142573 -0.000000000022 -537.046966142582 -0.000000000010 -537.046966143 17 5.349795867076e+02 -2.583618542229e+03 8.477418749116e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45142552e-01 -3.61988188e-01 1.14396754e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013186525 0.007152026 -0.021240598 0.006100031 -0.009804172 0.030184752 0.021442358 0.020103993 -0.064721655 0.002879481 0.008240631 0.003575895 0.002005587 -0.009078778 -0.001988021 0.000584721 -0.002756574 0.008359477 -0.000086254 0.012932838 -0.005588401 -0.000733121 -0.007399266 -0.012161672 -0.005094127 0.008367205 0.007518212 -0.005445076 -0.010619733 0.001644409 -0.020808731 -0.015749022 0.050988310 0.002900773 0.001138521 0.004738251 0.002769175 -0.003809523 0.003163581 0.004740830 0.003241303 -0.010383582 0.000577452 0.000222305 0.002763980 -0.001875778 -0.002404820 0.002003697 -0.001862956 0.000896777 0.003051564 0.000503764 -0.001775750 0.002133138 -0.000612362 0.000441968 -0.001177489 0.002819966 0.001065220 0.001954446 0.002629634 -0.002175987 0.000994779 -0.000623784 0.000294465 -0.001197395 0.000374942 0.001476373 -0.004615678 0.064721655 0.012803936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.056039703911 -537.056098450219 -0.000058746308 -537.056098829449 -0.000000379230 -537.056098787777 0.000000041672 -537.056098910564 -0.000000122787 -537.056098914709 -0.000000004145 -537.056098914843 -0.000000000134 -537.056098914876 -0.000000000033 -537.056098914872 0.000000000005 -537.056098915 9 5.345042595783e+02 -2.570481925772e+03 8.414932608151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.813076 -18.770592 -18.754310 -10.039066 -9.949139 -9.946963 -9.929355 -9.906812 -9.902681 -9.902024 -9.898855 -1.018565 -0.938724 -0.934470 -0.750716 -0.701850 -0.700085 -0.621094 -0.591825 -0.544227 -0.525694 -0.487039 -0.473194 -0.444166 -0.418715 -0.406888 -0.402863 -0.397888 -0.385880 -0.365276 -0.356595 -0.348429 -0.334092 -0.322904 -0.314176 -0.296315 -0.289357 -0.283358 -0.278919 -0.262321 -0.235786 -0.200174 -0.055711 0.033238 0.058818 0.085344 0.087915 0.093427 0.097983 0.114407 0.125173 0.127732 0.136055 0.140362 0.149581 0.163814 0.173976 0.174266 0.195129 0.199702 0.203900 0.219938 0.235727 0.242438 0.254943 0.268635 0.280764 0.284011 0.297676 0.301926 0.324055 0.328992 0.335459 0.338230 0.374750 0.382397 0.395033 0.398772 0.412438 0.421833 0.428236 0.439295 0.455509 0.468803 0.482081 0.497890 0.511694 0.541656 0.573350 0.581427 0.609756 0.667536 0.690222 0.714317 0.724078 0.796643 0.807817 0.822634 0.866875 0.885996 0.913378 0.942404 0.957780 0.976618 1.001419 1.016888 1.034932 1.049747 1.088161 1.099456 1.116116 1.166980 1.181058 1.189407 1.221150 1.239558 1.262656 1.367891 1.424056 1.520718 1.596437 1.700346 1.738570 22.371336 22.505784 22.556255 22.576834 22.627630 22.664686 22.669685 22.678786 41.457355 41.530265 41.547908 29.116085 29.117063 29.117832 15.956698 15.959332 15.959393 15.956891 15.956864 15.957605 15.957459 15.956614 2.509146 2.853051 2.311137 1.541992 1.532632 1.485227 1.662922 1.446137 1.768693 1.466144 1.328638 1.259615 1.307090 2.010554 1.279451 1.515480 1.378348 1.338137 1.415423 1.318702 1.818593 1.629451 1.496711 1.326954 1.429771 1.432491 1.335313 2.324346 1.985968 2.428014 2.304164 2.310855 1.568948 1.593204 1.422041 1.124829 1.528886 1.407567 1.255111 1.622465 1.244688 1.210670 1.903135 1.629684 1.532460 1.263329 1.578591 1.617796 1.361672 1.522169 1.610087 1.363755 1.585378 1.614267 1.874581 1.291053 1.446414 1.489372 1.490468 1.615833 1.598542 1.728837 1.836167 1.764594 2.006556 1.820306 1.649579 2.634718 2.242874 2.054972 2.316780 2.028531 2.013959 2.856849 2.052790 2.258981 2.137420 2.114950 1.985835 2.519506 2.442544 2.001378 1.914625 2.411108 2.872319 2.667873 2.716084 2.774306 2.979445 2.996970 2.814159 3.042194 2.924448 3.025161 3.125946 2.999848 2.878014 2.912656 2.744290 2.734896 2.687224 2.717119 2.670806 2.840178 2.835198 2.983663 2.890749 2.894832 3.155110 4.637736 5.218940 5.284033 57.411479 57.409608 57.417753 57.408032 57.395637 57.384455 57.381816 57.374645 105.854024 105.842148 105.845236 5.345042595783D+02 PT2529.300S 2018-03-12T22:43:28.000+01:00 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 O O O C C C C C C C C H H H H H H H H H H H H -0.229076 -0.422868 -0.198128 -0.094737 -0.094754 -0.106637 -0.489052 -0.488926 -0.466138 -0.466367 0.117639 0.237126 0.237125 0.263416 0.215964 0.247890 0.247868 0.215921 0.237686 0.212181 0.212229 0.237732 0.373905 0.00000 -9.94696 -9.92935 -9.90681 -9.90268 -9.90202 -9.89885 -1.01856 -0.93872 -0.93447 -0.75072 -0.70185 -0.70009 -0.62109 -0.59183 -0.54423 -0.52569 -0.48704 -0.47319 -0.44417 -0.41871 -0.40689 -0.40286 -0.39789 -0.38588 -0.36528 -0.35659 -0.34843 -0.33409 -0.32290 -0.31418 -0.29632 -0.28936 -0.28336 -0.27892 -0.26232 -0.23579 -0.20017 -0.05571 0.03324 0.05882 0.08534 0.08792 0.09343 0.09798 0.11441 0.12517 0.12773 0.13605 0.14036 0.14958 0.16381 0.17398 0.17427 0.19513 0.19970 0.20390 0.21994 0.23573 0.24244 0.25494 0.26863 0.28076 0.28401 0.29768 0.30193 0.32405 0.32899 0.33546 0.33823 0.37475 0.38240 0.39503 0.39877 0.41244 0.42183 0.42824 0.43929 0.45551 0.46880 0.48208 0.49789 0.51169 0.54166 0.57335 0.58143 0.60976 0.66754 0.69022 0.71432 0.72408 0.79664 0.80782 0.82263 0.86687 0.88600 0.91338 0.94240 0.95778 0.97662 1.00142 1.01689 1.03493 1.04975 1.08816 1.09946 1.11612 1.16698 1.18106 1.18941 1.22115 1.23956 1.26266 1.36789 1.42406 1.52072 1.59644 1.70035 1.73857 22.37134 22.50578 22.55626 22.57683 22.62763 22.66469 22.66969 22.67879 41.45735 41.53027 41.54791 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 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13248 0.85926 0.95269 0.92140 1.31578 0.95831 1.11030 0.46665 0.18510 0.34761 1.13238 0.85935 0.95410 0.89291 1.03676 1.23890 1.16605 0.24893 0.48838 0.40768 1.13254 0.85915 0.97805 0.85212 1.24138 1.03788 1.09503 0.36707 0.35795 0.30054 1.17449 0.81399 0.74409 0.56120 0.87739 0.90221 0.74960 0.06780 0.16101 0.04103 1.17450 0.81399 0.74363 0.56651 0.89551 0.73645 0.89634 0.08318 0.05493 0.12864 1.17427 0.81407 0.72387 0.59141 0.83960 0.87754 0.92443 0.01237 0.04419 0.11952 1.17430 0.81418 0.72631 0.63461 0.86916 0.84927 0.93999 0.09267 0.10975 0.24976 1.17427 0.81420 0.72390 0.63278 0.86450 0.89858 0.90773 0.07749 0.19932 0.18376 1.17431 0.81423 0.72690 0.62202 0.92170 0.84281 0.89186 0.21000 0.10174 0.14899 1.17431 0.81423 0.72692 0.62078 0.92507 0.87034 0.86027 0.22032 0.13991 0.10273 1.17471 0.81379 0.80975 0.26025 0.91855 0.71768 0.77530 0.14070 0.16675 0.09247 0.51970 0.24636 0.51994 0.24613 0.51237 0.22849 0.51139 0.25801 0.51081 0.25694 0.50898 0.23821 0.51205 0.27429 0.51555 0.24905 0.51405 0.27701 0.51417 0.27849 0.51558 0.25048 0.47322 0.14827 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 O O O C C C C C C C C H H H H H H H H H H H H -0.249594 -0.425445 -0.221721 -0.092817 -0.093673 -0.121283 -0.459999 -0.476533 -0.454559 -0.454875 0.130044 0.233940 0.233926 0.259131 0.230602 0.232250 0.252804 0.213658 0.235404 0.208942 0.207343 0.233947 0.378508 0.00000 -1.24601468e-01 6.67177469e-05 1.13651994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3167 0.0002 2.8887 2.9061 -64.5358 -62.5268 -70.4822 5.0018 1.4762 0.3157 1.3124 3.3215 -4.6339 5.0018 1.4762 0.3157 37.6920 17.3512 -2.3404 -3.0076 14.0151 29.6537 0.8964 1.7297 -1.2979 -10.7363 -1275.4214 -385.7820 -366.2208 75.1273 84.7464 10.5502 -43.1804 -3.6519 -36.5184 -309.3183 -331.7976 -125.5843 -14.2828 6.3306 16.6766 0 -537.0560989 3.732E-9 1.185E-5 0.9757615,2.4694445,-3.445206,3.7187171,1.09755,0.2346863 C01 [X(C8H12O3)] -0.1246015 0.0000667 1.1365199 @ 0.000005888 -0.000013700 -0.000007627 -0.000000394 -0.000005413 -0.000003218 -0.000001279 -0.000027291 0.000009377 0.000006863 -0.000000461 -0.000016354 -0.000005207 0.000005583 0.000002877 0.000000338 -0.000009537 -0.000003511 0.000001876 0.000004271 -0.000013348 0.000002128 -0.000010284 0.000018554 0.000001660 0.000017769 -0.000007878 -0.000007757 0.000012741 0.000010122 0.000000608 -0.000003455 0.000014155 0.000009892 0.000003275 -0.000027814 -0.000003616 -0.000009992 0.000013302 -0.000003706 0.000008311 0.000008115 0.000006997 0.000003640 -0.000019117 0.000009902 -0.000015659 -0.000017844 -0.000001292 -0.000024539 0.000009447 -0.000007758 -0.000010051 0.000022970 0.000001429 0.000024665 -0.000015108 -0.000001510 0.000025575 -0.000007137 -0.000008387 0.000017683 0.000016068 -0.000005829 0.000015884 0.000010589 -0.000000847 -0.000009017 0.000003381 144.0838 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000273829 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5764.inp" -scrdir="/scratch/" chk=000273829-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 000273829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 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 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 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 (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| 0.000307 0.000106 0.019429 0.005662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.419713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.4283243651 134 312 134 42 42 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 23 23 23 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 0 144.0838 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.200954 0.000000 4.807820 2.320286 0.000000 1.487919 4.464513 4.753180 0.000000 1.490512 4.953158 4.399668 2.311468 0.000000 2.951172 2.410509 2.486661 2.549427 2.543654 0.000000 2.461583 3.019351 3.469666 1.545961 2.887106 1.566105 0.000000 2.464887 3.768311 2.905344 2.884380 1.545793 1.549355 2.568851 0.000000 2.393902 4.902221 5.468710 1.556728 2.460027 2.997116 2.596107 3.276983 0.000000 2.392212 5.218607 5.270929 2.458996 1.557518 3.000483 3.286061 2.596311 1.568106 0.000000 4.252496 1.407579 1.250213 3.882373 3.890423 1.518186 2.528067 2.538671 4.467088 4.479045 0.000000 2.085040 5.150985 5.551936 1.102105 3.265921 3.517462 2.193859 3.913726 2.237185 3.377070 4.703125 0.000000 2.085482 5.887638 5.008500 3.264326 1.101674 3.509296 3.913604 2.196172 3.380390 2.238146 4.713783 4.086959 0.000000 3.510352 2.523241 3.213927 2.876906 2.895833 1.107802 2.171653 2.190426 2.746727 2.768237 2.117859 3.865426 3.890814 0.000000 3.433451 2.774022 3.925325 2.199818 3.857485 2.202429 1.105312 3.515925 2.937270 3.933661 2.833764 2.552127 4.925658 2.429324 0.000000 2.661725 3.328904 3.330553 2.160739 3.349438 2.201879 1.106188 2.917812 3.524392 4.109595 2.708147 2.493585 4.216761 3.083035 1.790662 0.000000 2.684692 4.072208 2.648107 3.362308 2.170530 2.182396 2.921905 1.104449 4.113296 3.531352 2.703358 4.236162 2.503667 3.091004 3.939841 2.843325 0.000000 3.432543 4.051244 3.070053 3.854360 2.191975 2.194062 3.523418 1.106714 3.920891 2.930682 2.865839 4.924711 2.544794 2.469197 4.346262 3.945666 1.780470 0.000000 2.903165 5.928788 6.540424 2.195138 3.205445 4.083047 3.491450 4.268371 1.102555 2.213059 5.545098 2.412982 3.934383 3.831356 3.732927 4.317423 5.042333 4.907846 0.000000 3.328513 4.421872 5.422543 2.219896 3.239497 2.974091 2.700443 3.664674 1.104841 2.238312 4.284928 2.841902 4.234454 2.399392 2.663611 3.768844 4.585747 4.181293 1.782907 0.000000 3.330538 4.955377 5.120386 3.245348 2.220396 2.987064 3.686277 2.704442 2.237923 1.104851 4.312172 4.237507 2.839610 2.443826 4.205288 4.598502 3.772834 2.659364 2.972449 2.415979 0.000000 2.894292 6.320649 6.290951 3.196774 2.196187 4.085725 4.271494 3.494849 2.212775 1.102677 5.558713 3.920543 2.416433 3.855817 4.916737 5.028946 4.327540 3.731064 2.347587 2.977742 1.783377 0.000000 6.037446 0.995789 2.389397 5.375373 5.791556 3.276891 3.880995 4.494407 5.888773 6.158429 1.971829 6.018704 6.665847 3.465874 3.633634 3.998657 4.638256 4.694439 6.915822 5.415385 5.866552 7.259278 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:9,10,7,8,6,4,5,11,2,3,1/E:(1,2)(3,4)(6,7)/CRV:8.3,10.1/rA:23OOO1CCCCCCCC3HHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5s9;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1861270 0.7576980 0.6919080 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= 4095 NPrTT= 20770 LenC2= 3948 LenP2D= 14216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.810788281884 -536.890055786003 -0.079267504118 -536.946966605151 -0.056910819148 -536.442137685759 0.504828919392 -537.007398093623 -0.565260407864 -537.049403121885 -0.042005028262 -537.055632216031 -0.006229094146 -537.055859931976 -0.000227715945 -537.055882952897 -0.000023020921 -537.055884397083 -0.000001444186 -537.055961867918 -0.000077470835 -537.055962114321 -0.000000246402 -537.055962030835 0.000000083485 -537.055962136498 -0.000000105662 -537.055962141424 -0.000000004926 -537.055962141577 -0.000000000154 -537.055962141614 -0.000000000037 -537.055962141622 -0.000000000008 -537.055962142 18 5.345049457608e+02 -2.570482655770e+03 8.414934235021e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147443. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.02D+02 4.94D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 2.81D+01 1.48D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 7.68D-02 4.12D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 3.21D-05 5.58D-04. 39 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 2.18D-09 7.03D-06. 4 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 2.45D-13 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.681 -0.844 89.363 2.256 -0.648 73.773 143.519 -5.588 163.076 0.790 -12.089 130.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.200S 2018-03-12T22:47:01.000+01:00 -18.81308 -18.77059 -18.75429 -10.03906 -9.94913 -9.94695 -9.92934 -9.90680 -9.90268 -9.90202 -9.89884 -1.01856 -0.93872 -0.93446 -0.75070 -0.70185 -0.70009 -0.62109 -0.59183 -0.54423 -0.52569 -0.48703 -0.47317 -0.44416 -0.41871 -0.40688 -0.40287 -0.39788 -0.38588 -0.36528 -0.35660 -0.34843 -0.33409 -0.32291 -0.31418 -0.29632 -0.28936 -0.28336 -0.27892 -0.26232 -0.23579 -0.20017 -0.05571 0.03324 0.05883 0.08535 0.08794 0.09344 0.09800 0.11441 0.12517 0.12773 0.13605 0.14037 0.14958 0.16381 0.17398 0.17427 0.19513 0.19970 0.20390 0.21994 0.23573 0.24244 0.25494 0.26865 0.28077 0.28401 0.29768 0.30194 0.32405 0.32900 0.33547 0.33824 0.37475 0.38241 0.39507 0.39879 0.41245 0.42184 0.42825 0.43929 0.45551 0.46882 0.48210 0.49790 0.51177 0.54166 0.57338 0.58143 0.60976 0.66767 0.69028 0.71432 0.72408 0.79665 0.80784 0.82264 0.86688 0.88603 0.91339 0.94241 0.95777 0.97662 1.00143 1.01690 1.03494 1.04976 1.08816 1.09945 1.11612 1.16697 1.18108 1.18941 1.22115 1.23956 1.26268 1.36789 1.42405 1.52071 1.59645 1.70036 1.73859 22.37134 22.50579 22.55626 22.57684 22.62764 22.66469 22.66969 22.67880 41.45735 41.53027 41.54792 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 O O O C C C C C C C C H H H H H H H H H H H H -0.249730 -0.425477 -0.221732 -0.092525 -0.093200 -0.120803 -0.460176 -0.476863 -0.454784 -0.455026 0.130092 0.233928 0.233865 0.258990 0.230592 0.232221 0.252785 0.213668 0.235412 0.208964 0.207318 0.233967 0.378512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.249730 -0.046965 -0.221732 0.141403 0.140666 0.138188 0.002637 -0.010410 -0.010408 -0.013741 0.130092 0.00000 1.11791019e-01 -7.42635059e-01 8.62150456e-01 9.96814685e+01 -8.44320689e-01 8.93629385e+01 2.25642151e+00 -6.47952075e-01 7.37732719e+01 -39.7430 -19.5250 -14.3052 -0.0009 -0.0005 -0.0003 25.9172 93.1824 156.1866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2272 93.0496 156.1798 167.3635 256.3231 313.8221 315.7994 389.8112 460.2290 466.8882 521.9406 581.7624 600.1682 690.6095 727.8103 739.6719 782.6601 797.4851 818.1634 851.2005 858.8676 905.0981 935.4164 952.0310 982.1980 989.0250 1020.6158 1033.9255 1060.7626 1085.3493 1133.6991 1151.0867 1154.6038 1202.9964 1210.9026 1238.8082 1249.2966 1253.2685 1266.3774 1285.6070 1295.3846 1299.3899 1316.7868 1333.7679 1342.5491 1364.0474 1446.7012 1458.3021 1464.3330 1482.0902 1662.0991 2996.3747 3002.1797 3003.1162 3009.4375 3022.9629 3060.8622 3067.0136 3069.8853 3073.4580 3075.2761 3093.2907 3512.2145 8.3648 3.9518 2.0480 3.8532 6.0848 1.9645 3.4946 2.2763 4.9106 3.8028 2.9519 1.9227 2.0470 3.5381 4.4805 4.7804 1.5415 4.1020 2.7820 2.6589 1.5775 3.4516 3.2473 3.6210 1.9860 2.1566 2.1803 2.1524 1.8276 2.0486 2.2910 1.1721 1.2553 1.3582 1.1654 1.4564 1.3498 1.3395 1.6967 1.4068 1.3536 1.5676 1.4735 1.3656 1.4162 1.6448 1.0847 1.0893 1.0808 1.0963 8.6744 1.0781 1.0631 1.0625 1.0597 1.0631 1.0961 1.1014 1.0967 1.0990 1.0946 1.1031 1.0640 0.0024 0.0202 0.0294 0.0636 0.2355 0.1140 0.2053 0.2038 0.6128 0.4884 0.4738 0.3834 0.4344 0.9942 1.3983 1.5410 0.5563 1.5371 1.0972 1.1350 0.6856 1.6660 1.6741 1.9337 1.1288 1.2429 1.3381 1.3556 1.2116 1.4218 1.7349 0.9150 0.9860 1.1581 1.0068 1.3169 1.2412 1.2396 1.6031 1.3699 1.3383 1.5594 1.5053 1.4313 1.5040 1.8032 1.3376 1.3649 1.3655 1.4189 14.1191 5.7030 5.6455 5.6458 5.6544 5.7237 6.0503 6.1041 6.0896 6.1164 6.0991 6.2189 7.7329 0.4555 0.2403 0.2677 0.7403 1.6165 0.4978 4.8157 0.7659 35.4210 0.5295 9.7972 70.1350 56.2635 44.1065 7.7349 2.7202 5.8982 9.4790 1.3309 9.4527 0.7450 3.9374 8.0723 22.8334 15.3623 2.8058 159.5921 22.7419 77.7031 44.1057 7.3279 1.2585 2.1483 22.4078 6.9406 3.7394 2.9496 6.1039 0.8223 9.1430 21.6763 45.9001 1.4881 5.7767 6.8112 7.3096 7.0912 17.0278 7.0352 14.5452 227.2223 8.4856 21.0530 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