Gaussian 09 GINC-KIMIK2106 CBGUSER 000000804 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.13079999999985 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3907.inp" -scrdir="/scratch/" chk=000000804.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000804 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 13 10 26 12 28 14 30 18 11 15 16 15 19 29 16 17 18 19 11 12 21 20 13 22 14 23 24 25 17 27 18 31 1.4388 1.4373 1.4257 0.9725 1.4218 0.9722 1.4185 0.9724 1.225 1.4642 1.3524 1.3766 1.3364 1.3817 1.0146 1.3226 1.3666 1.403 1.3064 1.5313 1.5171 1.0956 1.0961 1.5246 1.0948 1.5175 1.098 1.0952 1.0955 1.3668 1.0816 1.4536 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 10 12 14 11 11 15 15 15 19 16 18 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 28 30 15 16 16 19 29 29 17 19 11 12 21 12 21 21 6 10 20 10 20 20 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 27 27 15 18 18 9 17 17 9 31 31 108.179 107.3875 107.5499 107.0757 128.0743 126.3658 105.5597 114.6183 124.0871 121.2942 104.2755 119.695 109.3846 110.0475 107.42 104.2028 112.4928 113.261 109.4978 107.7887 107.123 113.5168 106.737 111.9882 108.4912 111.6496 108.5185 102.561 113.4629 112.0684 105.6302 109.1652 107.2638 115.8572 108.867 109.6758 108.8692 109.6579 109.0735 111.8464 110.224 107.1263 129.7226 107.0883 123.1891 112.5001 122.4477 125.0521 110.5764 128.8425 120.5811 123.8515 121.5187 114.6297 127.2867 112.5582 120.155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 11 11 11 26 26 26 28 28 28 30 30 30 15 15 15 16 16 16 11 11 16 16 11 11 15 15 19 19 29 29 15 15 29 29 17 17 16 16 19 19 18 18 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 6 6 7 7 8 8 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 6 10 20 12 14 23 11 12 21 10 13 22 13 24 25 1 10 20 1 10 20 7 17 7 17 8 27 8 27 6 17 6 17 9 31 9 31 6 27 15 18 5 17 7 31 1 6 20 1 6 20 1 6 20 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 8 18 8 18 5 9 5 9 135.2142 11.2862 -109.3975 -28.912 -154.1298 87.1011 177.3364 63.4283 -60.289 174.8283 -72.8712 51.1332 179.5207 -57.8173 59.208 146.0581 -93.4426 30.4235 -33.7805 86.7188 -149.4151 0.1485 -179.8827 -179.9864 -0.0176 179.8893 -0.2435 0.0212 179.8884 179.9722 0.0078 0.2132 -179.7512 -0.0191 -179.9759 179.7473 -0.2095 -0.0153 -179.8784 0.0036 179.9743 -179.9972 0.0028 0.0136 179.9675 -106.9019 131.6383 10.6801 10.7378 -110.7221 128.3197 133.811 12.3512 -108.6071 -151.4988 90.2677 -30.8188 91.3197 -26.9138 -148.0003 -31.251 -149.4845 89.429 -81.3393 39.6194 163.7458 34.6395 155.5982 -80.2754 156.6787 -82.3627 41.7638 178.573 57.2383 -61.827 59.5334 -61.8013 179.1333 -64.1724 174.4928 55.4275 0.0092 -179.9643 179.9805 0.007 0.0194 -179.9806 179.9876 -0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8472 LenP2D= 28056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00163 0.00637 0.00692 0.00766 0.00916 0.01334 0.01377 0.01681 0.01995 0.02127 0.02252 0.02334 0.02448 0.02534 0.02803 0.03610 0.03890 0.04257 0.04555 0.04922 0.05101 0.05732 0.06013 0.06408 0.06584 0.06743 0.06783 0.06959 0.07632 0.08237 0.08694 0.10563 0.11091 0.13464 0.13634 0.15534 0.15956 0.16007 0.16244 0.16566 0.16873 0.18244 0.19159 0.20427 0.22041 0.22591 0.24061 0.24424 0.24740 0.24972 0.25240 0.25305 0.26047 0.28610 0.30758 0.31628 0.33538 0.33875 0.34108 0.34178 0.34233 0.34282 0.34585 0.35600 0.36192 0.36964 0.37614 0.38920 0.40761 0.41557 0.41865 0.43555 0.45181 0.46471 0.47186 0.47347 0.48126 0.49595 0.52604 0.52887 0.53270 0.53917 0.56696 0.61665 0.64380 0.92763 RFO step: Lambda=-1.36567999D-07. 1 2 3 0.00265091 0.00000290 0.00000000 0.00000161 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.78053 2.82229 2.76563 1.87086 2.75713 1.89676 2.80512 1.86705 2.37342 2.78140 2.62993 2.69419 2.61345 2.66152 1.93243 2.52611 2.66913 2.76784 2.47988 2.90989 2.93739 2.08900 2.08557 2.96295 2.09433 2.90951 2.08289 2.09039 2.08804 2.65745 2.05334 2.78164 2.07361 1.89474 1.90879 1.86614 1.93027 2.14973 2.29886 1.83435 2.01331 2.14371 2.11877 1.84656 2.13312 1.82027 1.96529 1.95017 1.82301 1.98484 1.91591 1.93929 1.84198 1.84794 2.00003 1.90632 1.92169 1.86606 1.99158 1.92664 1.82863 1.92874 1.91893 1.86246 1.89375 1.84924 1.98218 1.94134 1.92816 1.84609 1.92734 1.93189 1.92545 1.91623 1.91592 2.25318 1.88123 2.14874 1.95836 2.12212 2.20133 1.90401 2.27491 2.10424 2.10148 2.20519 1.97650 2.19020 1.99997 2.09302 1.66190 -0.51590 -2.55348 0.26782 -1.87430 2.33820 -3.12184 1.19533 -0.97044 -2.84544 -0.83225 1.33904 2.93239 -1.26759 0.85776 1.18374 -3.01366 -0.84852 -1.93032 0.15547 2.32060 -0.00980 3.14137 3.11051 -0.02151 3.13762 0.04917 0.01990 -3.06855 3.13642 -0.01606 -0.13412 2.99659 -0.00372 3.13760 -3.01838 0.12293 -0.00966 3.07589 -0.00440 -3.13837 3.12071 -0.01604 0.02028 -3.12103 -1.51272 2.63110 0.47416 0.55331 -1.58606 2.54019 2.64177 0.50240 -1.65454 -2.58088 1.58260 -0.48353 1.73797 -0.38174 -2.44786 -0.39631 -2.51602 1.70104 -1.95210 0.13367 2.32187 0.08291 2.16867 -1.92631 2.15567 -2.04175 0.14646 3.00683 0.92238 -1.19137 0.93899 -1.14547 3.02396 -1.25624 2.94250 0.82874 0.01680 -3.13154 -3.11593 0.01892 -0.00581 3.13060 -3.13904 -0.00264 0.00001 0.00000 -0.00002 0.00000 -0.00008 -0.00003 -0.00008 -0.00001 0.00004 0.00000 -0.00007 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00013 0.00004 0.00027 0.00006 0.00006 -0.00007 -0.00019 0.00001 0.00004 -0.00003 -0.00019 0.00015 0.00006 0.00008 0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00008 -0.00003 -0.00005 -0.00003 0.00007 -0.00003 0.00006 -0.00001 -0.00002 0.00001 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0.00027 0.00106 0.00041 -0.00045 -0.00040 -0.00027 -0.00048 -0.00043 -0.00030 -0.00039 -0.00034 -0.00020 0.00047 0.00061 0.00046 0.00015 0.00029 0.00013 0.00021 0.00034 0.00019 -0.00001 -0.00012 0.00009 -0.00009 -0.00019 0.00002 0.00013 0.00003 0.00024 0.00002 -0.00015 -0.00071 -0.00089 0.00111 0.00107 0.00133 0.00129 2.78062 2.82236 2.76572 1.87089 2.75705 1.89664 2.80481 1.86704 2.37347 2.78141 2.62970 2.69429 2.61351 2.66158 1.93249 2.52612 2.66910 2.76788 2.47986 2.90983 2.93736 2.08896 2.08557 2.96296 2.09433 2.90962 2.08289 2.09040 2.08807 2.65753 2.05326 2.78161 2.07361 1.89454 1.90864 1.86624 1.93048 2.14955 2.29900 1.83441 2.01318 2.14319 2.11905 1.84663 2.13323 1.82025 1.96559 1.95019 1.82286 1.98494 1.91568 1.93864 1.84197 1.84801 2.00008 1.90673 1.92179 1.86576 1.99168 1.92689 1.82862 1.92886 1.91877 1.86247 1.89386 1.84932 1.98218 1.94119 1.92814 1.84609 1.92745 1.93203 1.92541 1.91612 1.91583 2.25293 1.88127 2.14895 1.95826 2.12239 2.20113 1.90394 2.27515 2.10407 2.10141 2.20524 1.97652 2.19015 2.00000 2.09304 1.66107 -0.51639 -2.55412 0.26801 -1.87417 2.33826 -3.12068 1.19654 -0.96916 -2.84559 -0.83255 1.33880 2.93129 -1.26868 0.85672 1.18112 -3.01673 -0.85110 -1.93414 0.15118 2.31681 -0.00994 3.14042 3.11130 -0.02152 3.13865 0.05069 0.01988 -3.06808 3.13565 -0.01592 -0.13803 2.99359 -0.00361 3.13770 -3.01512 0.12620 -0.00963 3.07542 -0.00442 -3.13820 3.11959 -0.01712 0.02070 -3.12060 -1.51238 2.63223 0.47464 0.55391 -1.58467 2.54092 2.64204 0.50347 -1.65413 -2.58133 1.58219 -0.48380 1.73749 -0.38217 -2.44816 -0.39670 -2.51636 1.70083 -1.95162 0.13428 2.32233 0.08306 2.16896 -1.92618 2.15588 -2.04141 0.14665 3.00682 0.92226 -1.19128 0.93890 -1.14566 3.02398 -1.25611 2.94252 0.82898 0.01682 -3.13169 -3.11664 0.01804 -0.00470 3.13167 -3.13771 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000018 0.009071 0.002651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.202924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 11 13 10 26 12 28 14 30 18 11 15 16 15 19 29 16 17 18 19 11 12 21 20 13 22 14 23 24 25 17 27 18 31 1.4714 1.4935 1.4635 0.99 1.459 1.0037 1.4844 0.988 1.256 1.4719 1.3917 1.4257 1.383 1.4084 1.0226 1.3368 1.4124 1.4647 1.3123 1.5398 1.5544 1.1054 1.1036 1.5679 1.1083 1.5396 1.1022 1.1062 1.1049 1.4063 1.0866 1.472 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 10 12 14 11 11 15 15 15 19 16 18 2 2 2 11 11 12 1 1 1 6 6 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 7 6 6 8 8 8 15 5 5 9 7 7 9 1 2 3 4 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 26 28 30 15 16 16 19 29 29 17 19 11 12 21 12 21 21 6 10 20 10 20 20 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 27 27 15 18 18 9 17 17 9 31 31 108.5605 109.3654 106.9219 110.5963 123.1707 131.7147 105.1005 115.3539 122.8255 121.3965 105.8 122.2187 104.2937 112.603 111.7365 104.4507 113.7232 109.7736 111.1131 105.5376 105.8789 114.5935 109.2243 110.1047 106.9176 114.1093 110.3885 104.7726 110.5088 109.9468 106.7113 108.5037 105.9535 113.5706 111.2305 110.4756 105.7729 110.4287 110.6893 110.3201 109.7921 109.7739 129.0978 107.7864 123.1135 112.206 121.5882 126.1267 109.0918 130.3429 120.5639 120.4059 126.3482 113.2452 125.4892 114.5896 119.9212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 11 11 11 26 26 26 28 28 28 30 30 30 15 15 15 16 16 16 11 11 16 16 11 11 15 15 19 19 29 29 15 15 29 29 17 17 16 16 19 19 18 18 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 6 6 7 7 8 8 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 6 10 20 12 14 23 11 12 21 10 13 22 13 24 25 1 10 20 1 10 20 7 17 7 17 8 27 8 27 6 17 6 17 9 31 9 31 6 27 15 18 5 17 7 31 1 6 20 1 6 20 1 6 20 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 8 18 8 18 5 9 5 95.2198 -29.5586 -146.3034 15.3451 -107.3896 133.9691 -178.8681 68.4872 -55.6021 -163.032 -47.6847 76.7216 168.0135 -72.6276 49.146 67.8235 -172.6698 -48.6167 -110.599 8.9077 132.9608 -0.5614 179.987 178.219 -1.2326 179.7724 2.8172 1.14 -175.8152 179.7036 -0.9199 -7.6844 171.6922 -0.2131 179.7711 -172.9406 7.0436 -0.5533 176.2355 -0.2518 -179.8155 178.8034 -0.919 1.1617 -178.8217 -86.6724 150.7508 27.1674 31.7024 -90.8744 145.5422 151.3622 28.7855 -94.798 -147.8736 90.6762 -27.7042 99.5784 -21.8718 -140.2523 -22.7071 -144.1573 97.4623 -111.8469 7.6586 133.0336 4.7503 124.2557 -110.3693 123.511 -116.9835 8.3915 172.2789 52.8485 -68.2608 53.8 -65.6304 173.2604 -71.977 168.5926 47.4833 0.9624 -179.4238 -178.5295 1.0843 -0.3326 179.3701 -179.8538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275793 0.000000 3.007883 3.580761 0.000000 3.644302 4.991749 3.224877 0.000000 6.751392 7.641873 7.307570 9.832908 0.000000 2.370734 3.565441 3.543960 5.637329 4.525103 0.000000 4.362237 4.206487 5.627041 7.770101 4.065542 2.434081 0.000000 4.127678 5.671311 4.600343 6.936760 2.951211 2.244495 3.521193 0.000000 6.317419 6.484607 7.264367 9.701620 2.320244 4.069815 2.408883 3.722624 0.000000 2.400306 1.425718 2.385642 4.390477 6.723559 2.505614 3.857998 4.462330 5.951026 0.000000 1.438832 2.413900 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4.525385 4.158563 4.257821 0.000000 3.570767 4.423894 3.152911 4.746586 4.374294 1.425704 3.597863 1.336762 4.578360 3.085602 2.644175 3.577250 3.908802 3.938431 2.236794 0.000000 4.319610 5.887036 5.137696 6.036717 2.436318 2.260545 2.452574 1.412443 2.452307 4.762324 3.675485 5.333220 5.119685 4.913692 1.406263 2.193196 0.000000 5.489455 7.235670 6.558295 7.201648 1.255960 3.657521 2.912418 2.617932 1.464680 6.185073 4.989065 6.747682 6.378992 6.039113 2.499897 3.639847 1.471982 0.000000 4.640907 6.643075 6.947875 7.289881 3.556784 3.706309 1.408417 4.147720 1.312298 5.959111 4.464585 6.619891 5.897743 5.871160 2.358899 4.527737 2.756018 2.432479 0.000000 2.066786 2.381371 4.262805 5.489655 6.362507 2.110469 2.928584 4.325078 5.193068 2.181157 1.103635 3.351876 3.269402 4.330337 2.753312 3.388289 4.030415 5.192739 4.297726 0.000000 3.348219 2.135922 2.426501 4.788621 7.008209 2.680736 4.988829 4.059777 6.752552 1.105449 2.227737 2.191073 3.370171 4.297493 4.033895 2.763741 4.682608 6.133154 6.279299 2.803930 0.000000 3.227951 2.587561 2.117458 3.250473 8.792184 4.305165 6.258941 5.926244 8.289878 2.202617 3.331038 1.108270 2.207320 3.312569 5.581426 4.632643 6.430024 7.846632 7.621721 4.066045 2.794112 0.000000 2.085742 3.503481 3.356442 2.759894 8.390102 4.216148 5.334449 6.075706 7.443253 3.158375 3.201661 2.219213 1.102220 2.184645 5.076138 4.995294 6.126718 7.331492 6.602968 3.849656 4.149850 2.350069 0.000000 2.656445 4.888656 2.724455 2.138546 5.892562 2.930741 4.266891 3.723751 5.587201 3.647032 3.181469 2.901298 2.185645 1.106186 3.518645 3.077194 3.956101 5.078205 5.237005 4.196453 4.089316 3.834022 3.094413 0.000000 2.774434 5.368800 3.887142 2.140868 7.145619 4.185796 4.862097 5.373921 6.389861 4.489743 3.959082 3.545323 2.177962 1.104944 4.589467 4.726330 5.299645 6.239062 5.795968 4.782649 5.244062 4.161601 2.446053 1.808746 0.000000 3.853379 0.990016 3.788650 5.579085 9.068048 4.449614 6.204873 6.302544 8.365585 2.020610 3.256261 2.767117 3.788737 5.202065 5.674685 5.002457 6.661245 8.050536 7.594038 3.349259 2.385020 2.502093 3.956060 5.468672 5.965436 0.000000 3.898074 4.251230 2.428039 4.450651 5.293682 2.199136 4.594929 2.163399 5.659906 2.855064 2.979716 3.161216 3.874052 3.958741 3.271117 1.086580 3.252175 4.669162 5.595458 3.832474 2.297336 4.115645 4.939044 3.217985 4.911876 4.635174 0.000000 3.793791 4.449510 1.003722 1.843160 7.619131 4.050514 6.170873 4.787988 7.652752 3.274258 3.902319 1.997165 2.615302 2.412136 5.192443 3.762637 5.568825 6.913689 7.322230 4.971106 3.415599 2.472032 3.309301 2.499345 3.473178 4.571456 3.120868 0.000000 2.851530 4.843249 5.780936 6.145298 5.182356 2.826571 1.022598 4.411501 3.325811 4.404690 2.876759 5.084600 4.284919 4.687028 2.119337 4.132496 3.383620 3.929625 2.128370 2.553612 4.999244 5.955789 4.828692 4.374922 4.646706 5.827741 5.017448 6.206745 0.000000 4.484977 6.266249 3.464409 0.987999 8.072129 5.327564 6.696594 5.934275 7.948521 5.210516 5.268843 3.843396 3.285767 2.052179 6.023916 5.272108 6.370510 7.413196 7.621426 6.296909 5.658542 4.227038 3.592665 2.505442 2.368955 6.562713 5.025282 2.561355 6.673211 0.000000 5.143358 7.178723 7.792605 7.966991 4.449773 4.599589 2.115163 5.238787 2.088727 6.659926 5.131039 7.321982 6.471437 6.507165 3.330090 5.549190 3.852387 3.430589 1.097310 4.816466 7.084320 8.264817 7.042145 5.999049 6.288466 8.156350 6.598844 8.144507 2.403742 8.292574 0.000000 0.6881632 0.2346512 0.2217283 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= 206 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8629 LenP2D= 28556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.68D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -981.741159787875 -980.693163326407 1.047996461468 -981.655627082237 -0.962463755830 -982.082503577062 -0.426876494825 -982.104018095119 -0.021514518057 -982.109142073532 -0.005123978413 -982.112615995856 -0.003473922324 -982.113053547039 -0.000437551183 -982.113103304384 -0.000049757344 -982.113108374551 -0.000005070168 -982.113239833140 -0.000131458588 -982.113238701262 0.000001131878 -982.113240513179 -0.000001811917 -982.113240527604 -0.000000014425 -982.113240579054 -0.000000051449 -982.113240583862 -0.000000004808 -982.113240584237 -0.000000000375 -982.113240584258 -0.000000000020 -982.113240584269 -0.000000000011 -982.113240584 19 9.796298824967e+02 -5.314012584863e+03 1.844812538281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.04913687e+00 2.35610952e+00 2.47925400e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015400176 -0.016432309 0.011702249 -0.002782852 0.022168805 0.022346125 -0.018677531 -0.015356965 -0.013655458 0.019052120 0.016700736 -0.022063142 -0.041362514 -0.036122832 -0.010832033 0.035912862 0.006520643 0.006003747 -0.007537371 0.031484030 0.005689540 0.001996540 -0.026980141 -0.004920180 -0.010713315 0.022278656 0.003414329 -0.006077382 -0.002505476 -0.013623215 -0.015619878 0.002486114 0.007820394 0.011134043 -0.000846083 -0.002330067 0.022871708 0.007114822 0.004813247 -0.017626737 -0.008763617 0.016064333 0.014754206 -0.000357066 0.001987464 0.023341858 -0.030351806 -0.005810128 -0.030918872 -0.002947064 -0.003535108 0.028270170 -0.003843680 0.001762179 -0.017306394 0.029017395 0.004554634 -0.001518113 0.012168306 0.000366862 -0.003149306 -0.012211181 -0.004868378 0.005459840 0.009894741 0.001269277 0.007695931 0.005854438 0.001541436 -0.012246187 -0.004816378 -0.002759423 -0.005475193 0.001405214 0.010509921 0.006863364 0.010315774 -0.010484724 0.002818091 0.000425515 0.000388377 0.012992714 -0.010989557 -0.005031076 0.001912173 0.005672469 0.000800859 0.014169635 -0.008348759 -0.000416302 -0.002833435 -0.002634743 -0.000705738 0.041362514 0.014250010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.150802496227 -982.150829148708 -0.000026652481 -982.150828923223 0.000000225485 -982.150829301671 -0.000000378448 -982.150829366331 -0.000000064660 -982.150829381729 -0.000000015398 -982.150829382369 -0.000000000641 -982.150829382504 -0.000000000135 -982.150829382537 -0.000000000033 -982.150829383 9 9.779520875802e+02 -5.324462952050e+03 1.851255818226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85928 0.94967 0.91251 1.05279 1.26073 1.08523 0.26547 0.41175 0.32190 1.13235 0.85943 0.94494 0.92462 1.18295 1.03268 1.22323 0.38868 0.34035 0.41315 1.13230 0.85950 0.93940 0.92076 1.27674 0.97167 1.20270 0.48057 0.22937 0.45535 1.13231 0.85959 0.93733 0.91678 1.13691 1.07412 1.23435 0.41097 0.31505 0.48120 1.13255 0.85913 0.97952 0.85804 1.16039 1.05055 1.15339 0.34203 0.27642 0.38903 1.15923 0.83091 0.83024 0.70693 1.00063 1.03281 1.05217 0.15263 0.16774 0.24687 1.15911 0.83116 0.82824 0.71531 1.02369 1.05982 1.04939 0.17434 0.28502 0.24128 1.15988 0.83017 0.89623 0.78032 0.90732 1.05043 0.93018 0.00505 0.27224 0.19449 1.15982 0.83029 0.89338 0.73149 1.07998 0.89446 0.93682 0.27951 0.01131 0.18854 1.17443 0.81399 0.74350 0.60006 0.86205 0.74617 0.94729 0.05338 0.00876 0.21913 1.17448 0.81397 0.75169 0.59503 0.85325 0.89977 0.77641 0.06817 0.16411 0.05420 1.17446 0.81403 0.74362 0.57028 0.93614 0.76244 0.84629 0.21911 0.03576 0.06565 1.17450 0.81394 0.75136 0.54125 0.77148 0.85900 0.90495 0.05057 0.08301 0.08471 1.17444 0.81418 0.74874 0.62668 0.79343 0.83299 0.95166 0.11709 0.10033 0.22974 1.17423 0.81414 0.76342 0.19549 0.85780 0.90194 0.84850 -0.01561 0.04617 0.04425 1.17443 0.81414 0.78196 0.45300 0.92758 0.78074 0.85591 0.14172 0.14320 0.17231 1.17427 0.81401 0.75339 0.43602 0.90883 0.85569 0.85479 0.02650 0.15941 0.15595 1.17452 0.81402 0.78853 0.28100 0.86540 0.82361 0.80493 0.18690 0.07803 0.15282 1.17446 0.81428 0.78161 0.42389 0.80177 0.88708 0.87061 0.16520 0.16126 0.16102 0.51072 0.19530 0.51160 0.22093 0.51481 0.24034 0.51684 0.22671 0.51110 0.23611 0.51487 0.24920 0.48509 0.16066 0.50513 0.18133 0.46000 0.15001 0.48623 0.16635 0.48060 0.13835 0.51180 0.24754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.251765 -0.442390 -0.468371 -0.498624 -0.201038 -0.180161 -0.367371 -0.026313 -0.005600 -0.168752 -0.151082 -0.167787 -0.034770 -0.389278 0.369677 -0.244992 -0.138860 0.030235 -0.241165 0.293984 0.267476 0.244850 0.256455 0.252788 0.235928 0.354246 0.313546 0.389995 0.347428 0.381049 0.240663 0.00000 4.23215933e+00 2.10913939e+00 9.04546807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.7571 5.3609 2.2991 12.2368 -129.8818 -113.0867 -102.4455 -25.0770 -0.8238 -8.4004 -14.7438 2.0513 12.6925 -25.0770 -0.8238 -8.4004 149.1333 -7.1675 20.1686 38.8585 74.3640 -7.6540 6.9339 20.9943 26.2532 -42.7797 -4981.8177 -1227.1674 -885.9087 -527.8920 351.5858 -477.0440 -3.7656 241.0868 4.5630 -920.1985 -837.3442 -302.9336 -82.5695 56.3133 -102.6952 0 -982.1508294 6.484E-9 3.65E-5 -10.9616372,1.5250643,9.4365729,-18.6441303,-0.6124449,-6.245479 C01 [X(C10H12N4O5)] 4.2321593 2.1091394 0.9045468 @ -0.000013372 -0.000016661 0.000011039 -0.000018480 -0.000007360 0.000007132 -0.000004877 0.000067903 0.000053407 -0.000082659 0.000036526 0.000035812 -0.000009407 -0.000051470 0.000006569 -0.000083241 0.000011704 0.000067395 -0.000074681 0.000069082 -0.000024699 0.000033394 0.000014912 0.000012035 0.000018361 -0.000015062 -0.000020047 0.000007011 0.000063297 0.000015522 0.000024518 0.000021310 -0.000041938 -0.000004157 -0.000110515 -0.000049182 -0.000039457 0.000031453 -0.000005398 0.000108269 -0.000068265 -0.000016415 0.000103850 -0.000033376 0.000013613 0.000051281 -0.000003090 -0.000023231 -0.000030419 -0.000065340 -0.000044401 0.000021093 0.000063181 0.000000391 -0.000017257 -0.000011185 -0.000005775 -0.000001212 0.000009600 -0.000008538 0.000016095 -0.000022954 0.000004807 0.000010248 0.000022812 0.000029315 0.000010165 0.000000447 0.000002325 -0.000005774 -0.000003312 0.000002701 -0.000016129 0.000012789 0.000007600 -0.000009997 -0.000002104 -0.000012578 -0.000030681 -0.000016991 -0.000004757 -0.000017912 0.000019551 -0.000016772 0.000043957 -0.000032986 0.000006115 0.000020237 0.000020187 0.000010520 -0.000008767 -0.000004083 -0.000012568 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000000804 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23403.inp" -scrdir="/scratch/" chk=000000804-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000804 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000070 0.068279 0.025421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.157233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.1042638586 214 504 214 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.009323 0.000000 3.458733 3.664321 0.000000 3.728094 5.299132 2.665669 0.000000 6.632338 8.304368 7.310309 7.958801 0.000000 2.427249 3.665148 3.431472 4.699011 4.696677 0.000000 3.306395 5.250838 5.735110 6.234998 4.166574 2.505403 0.000000 4.536390 5.685074 4.325440 5.587901 3.131418 2.293499 3.619224 0.000000 5.519513 7.462046 7.305578 7.715001 2.363225 4.146038 2.419045 3.828207 0.000000 2.397906 1.463507 2.421727 4.289187 7.182461 2.534551 4.586575 4.394273 6.608229 0.000000 1.471391 2.371869 3.232563 4.466381 6.100613 1.471853 3.073293 3.732060 5.212618 1.539846 0.000000 2.456746 2.511311 1.459009 2.878636 7.686961 3.251370 5.283994 4.851958 7.227463 1.554401 2.445790 0.000000 1.493491 3.241305 2.540861 2.411736 7.401421 3.221615 4.619143 4.988646 6.625597 2.473344 2.407170 1.567924 0.000000 2.461821 4.678452 2.786729 1.484406 6.922065 3.571853 4.808900 4.742118 6.394273 3.646158 3.361480 2.599916 1.539648 0.000000 3.109645 4.809234 4.703072 5.545324 3.678699 1.391700 1.382977 2.296065 2.768417 3.848852 2.518861 4.525385 4.158564 4.257821 0.000000 3.570767 4.423894 3.152910 4.746585 4.374293 1.425704 3.597863 1.336762 4.578360 3.085602 2.644176 3.577250 3.908802 3.938431 2.236795 0.000000 4.319611 5.887036 5.137695 6.036716 2.436317 2.260546 2.452574 1.412443 2.452307 4.762324 3.675485 5.333220 5.119685 4.913692 1.406263 2.193196 0.000000 5.489455 7.235669 6.558294 7.201647 1.255961 3.657521 2.912418 2.617932 1.464680 6.185072 4.989064 6.747681 6.378991 6.039112 2.499897 3.639847 1.471982 0.000000 4.640907 6.643075 6.947874 7.289880 3.556784 3.706309 1.408418 4.147719 1.312297 5.959110 4.464585 6.619891 5.897743 5.871159 2.358898 4.527737 2.756018 2.432479 0.000000 2.066786 2.381371 4.262804 5.489654 6.362507 2.110468 2.928584 4.325078 5.193068 2.181157 1.103635 3.351876 3.269402 4.330336 2.753312 3.388289 4.030415 5.192738 4.297726 0.000000 3.348219 2.135921 2.426500 4.788621 7.008209 2.680736 4.988829 4.059777 6.752553 1.105448 2.227737 2.191073 3.370171 4.297493 4.033896 2.763742 4.682609 6.133154 6.279299 2.803930 0.000000 3.227951 2.587560 2.117458 3.250474 8.792183 4.305164 6.258940 5.926244 8.289877 2.202617 3.331037 1.108270 2.207320 3.312569 5.581426 4.632643 6.430023 7.846631 7.621720 4.066044 2.794112 0.000000 2.085743 3.503481 3.356442 2.759895 8.390103 4.216148 5.334449 6.075706 7.443253 3.158375 3.201661 2.219213 1.102220 2.184646 5.076139 4.995295 6.126719 7.331492 6.602969 3.849656 4.149850 2.350069 0.000000 2.656446 4.888656 2.724455 2.138545 5.892562 2.930741 4.266891 3.723752 5.587200 3.647032 3.181470 2.901298 2.185645 1.106185 3.518646 3.077195 3.956101 5.078204 5.237005 4.196453 4.089316 3.834022 3.094414 0.000000 2.774434 5.368800 3.887142 2.140868 7.145619 4.185796 4.862097 5.373921 6.389861 4.489743 3.959082 3.545323 2.177962 1.104944 4.589467 4.726330 5.299645 6.239062 5.795968 4.782649 5.244062 4.161601 2.446053 1.808745 0.000000 3.853379 0.990016 3.788649 5.579085 9.068048 4.449613 6.204873 6.302544 8.365584 2.020610 3.256261 2.767117 3.788737 5.202065 5.674686 5.002457 6.661245 8.050535 7.594038 3.349259 2.385020 2.502093 3.956061 5.468672 5.965436 0.000000 3.898074 4.251230 2.428038 4.450651 5.293682 2.199137 4.594928 2.163399 5.659906 2.855064 2.979716 3.161216 3.874052 3.958741 3.271118 1.086579 3.252175 4.669161 5.595458 3.832474 2.297336 4.115646 4.939044 3.217986 4.911876 4.635174 0.000000 3.793792 4.449510 1.003722 1.843160 7.619131 4.050514 6.170872 4.787988 7.652752 3.274258 3.902319 1.997165 2.615302 2.412137 5.192444 3.762636 5.568825 6.913689 7.322230 4.971105 3.415599 2.472033 3.309301 2.499345 3.473178 4.571455 3.120869 0.000000 2.851529 4.843249 5.780936 6.145298 5.182356 2.826571 1.022599 4.411501 3.325811 4.404690 2.876759 5.084600 4.284919 4.687028 2.119337 4.132496 3.383621 3.929625 2.128370 2.553613 4.999245 5.955788 4.828693 4.374923 4.646706 5.827742 5.017448 6.206746 0.000000 4.484977 6.266249 3.464410 0.987999 8.072128 5.327564 6.696593 5.934275 7.948521 5.210516 5.268843 3.843396 3.285766 2.052179 6.023916 5.272108 6.370510 7.413196 7.621426 6.296908 5.658542 4.227038 3.592665 2.505441 2.368954 6.562713 5.025282 2.561356 6.673211 0.000000 5.143358 7.178722 7.792605 7.966991 4.449774 4.599590 2.115164 5.238788 2.088727 6.659926 5.131040 7.321982 6.471438 6.507165 3.330090 5.549191 3.852388 3.430590 1.097311 4.816467 7.084321 8.264818 7.042146 5.999049 6.288467 8.156350 6.598844 8.144507 2.403743 8.292575 0.000000 C10H12N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,10,15,18,11,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,18.1/rA:31OOOOO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s2;s1s6s10;s3s10;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s11;s10;s12;s13;s14;s14;s2;s16;s3;s7;s4;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6881632 0.2346512 0.2217283 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= 9591 NPrTT= 49890 LenC2= 8629 LenP2D= 28556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.68D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -981.803772396036 -980.906747960830 0.897024435206 -981.730954411031 -0.824206450201 -982.112241825700 -0.381287414670 -982.137544284726 -0.025302459026 -982.144967078020 -0.007422793293 -982.150096581349 -0.005129503329 -982.150854147228 -0.000757565879 -982.150956344445 -0.000102197217 -982.150976993613 -0.000020649168 -982.150978965774 -0.000001972161 -982.150754333062 0.000224632711 -982.150754684111 -0.000000351048 -982.150754591037 0.000000093074 -982.150754745144 -0.000000154108 -982.150754769458 -0.000000024314 -982.150754770277 -0.000000000819 -982.150754770369 -0.000000000091 -982.150754770408 -0.000000000039 -982.150754770 19 9.779524902176e+02 -5.324463637647e+03 1.851256128800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754943. IVT= 159348 IEndB= 159348 NGot= 2818572288 MDV= 2553786426 LenX= 2553786426 LenY= 2553740189 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604899. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 3.61D+02 1.33D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.85D+02 2.81D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 8.97D-01 7.26D-02. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 1.03D-03 2.78D-03. 81 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.63D-07 3.22D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 9.79D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 1.98D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.782 14.303 129.142 7.602 -18.470 122.106 344.428 65.624 255.596 -0.296 -75.449 230.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.700S 2017-04-11T17:20:26.000+02:00 -18.81542 -18.80999 -18.80218 -18.77993 -18.72325 -14.08892 -14.08541 -14.00740 -13.99910 -10.03402 -10.00550 -10.00053 -9.99673 -9.99259 -9.99143 -9.99100 -9.98596 -9.97210 -9.94165 -1.00513 -0.97944 -0.97331 -0.96342 -0.94904 -0.93312 -0.91935 -0.84360 -0.82115 -0.73831 -0.73659 -0.71295 -0.66229 -0.61497 -0.61134 -0.60188 -0.57528 -0.56977 -0.54635 -0.51164 -0.50272 -0.50058 -0.48926 -0.48077 -0.46244 -0.45230 -0.45050 -0.43643 -0.42215 -0.42120 -0.41013 -0.39799 -0.39138 -0.37781 -0.36196 -0.35026 -0.34024 -0.33665 -0.33587 -0.32654 -0.30393 -0.27684 -0.27017 -0.26671 -0.25907 -0.25547 -0.24679 -0.22905 -0.22072 -0.20396 -0.18619 -0.07143 -0.04937 -0.03392 -0.01933 -0.00201 0.01921 0.03609 0.04803 0.05375 0.06858 0.07881 0.08224 0.08828 0.09398 0.09971 0.10745 0.11256 0.11528 0.12344 0.12601 0.13124 0.14772 0.15905 0.17024 0.17132 0.18087 0.19870 0.20072 0.20761 0.21820 0.22446 0.22726 0.23857 0.24762 0.25460 0.26555 0.27265 0.28076 0.29048 0.29450 0.30889 0.31401 0.32093 0.33114 0.33615 0.33770 0.34098 0.35838 0.36272 0.36848 0.37373 0.38361 0.39296 0.39822 0.41584 0.41873 0.43066 0.43793 0.45581 0.45966 0.48373 0.49414 0.50271 0.51114 0.52004 0.54107 0.55098 0.56328 0.60511 0.60766 0.61155 0.61782 0.63395 0.64317 0.65192 0.66833 0.69036 0.70563 0.73086 0.74393 0.75469 0.76189 0.78496 0.80056 0.80785 0.82193 0.82557 0.83335 0.84597 0.85491 0.86623 0.88470 0.90156 0.90839 0.92108 0.93406 0.95766 0.96917 0.97704 1.00141 1.00692 1.03377 1.03772 1.04814 1.06817 1.08925 1.09938 1.11758 1.12168 1.14841 1.19067 1.22128 1.26308 1.28218 1.30485 1.34372 1.35776 1.41892 1.46992 1.53073 1.62479 1.67024 1.72853 1.76161 1.82010 22.33825 22.39112 22.42593 22.47411 22.49148 22.53703 22.56034 22.58246 22.60935 22.68271 31.43083 31.48904 31.50089 31.54909 41.42342 41.48141 41.51860 41.53629 41.57883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.251778 -0.442364 -0.468511 -0.498626 -0.201034 -0.180487 -0.367515 -0.026280 -0.005667 -0.168943 -0.151093 -0.167377 -0.035014 -0.389176 0.370054 -0.244566 -0.139043 0.030324 -0.241160 0.294027 0.267476 0.244816 0.256520 0.252726 0.235920 0.354255 0.313328 0.389984 0.347436 0.381045 0.240724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N N N N C C C C C C C C C C -0.251778 -0.088109 -0.078527 -0.117581 -0.201034 -0.180487 -0.020079 -0.026280 -0.005667 0.098533 0.142934 0.077440 0.221506 0.099470 0.370054 0.068761 -0.139043 0.030324 -0.000436 0.00000 -4.33262407e+00 -1.25942356e+00 1.67839073e+00 1.89781991e+02 1.43031685e+01 1.29141833e+02 7.60155088e+00 -1.84697919e+01 1.22105583e+02 -15.0638 -7.5478 -1.4780 -0.0003 0.0003 0.0005 5.8043 33.1638 66.6325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7717 33.1233 66.6174 84.7742 108.5997 116.6301 162.2123 184.4431 205.3582 229.9195 263.9873 268.1764 286.4017 301.4697 321.2614 337.4842 371.5253 397.6730 416.5336 449.1416 485.6964 495.1544 546.5058 554.2131 566.8578 596.3557 632.2009 659.8535 679.7262 707.2110 723.2449 744.0641 765.3232 780.4794 795.3758 804.3872 861.0939 868.2447 889.0373 925.1340 929.9639 954.5205 967.2618 983.8802 1007.6556 1013.8045 1041.8361 1075.5107 1082.0840 1095.6262 1140.6527 1171.0629 1181.5540 1197.8559 1207.5063 1228.3150 1260.3466 1271.4845 1277.1297 1298.1294 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