Gaussian 09 GINC-KIMIK2028 CBGUSER 000049248 EM64L-G09RevD.01 12-May-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,15,7,13,12,8,9,10,14,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s12;s3s4s5;s13;s15;s7;s7;s8;s11;s11;s11;s12;s13;s13;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24050.inp" -scrdir="/scratch/" chk=000049248.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 13 15 15 15 16 16 16 9 10 14 9 14 26 10 14 27 7 8 9 10 11 17 18 12 19 20 21 22 13 23 15 24 25 16 28 29 30 31 32 1.2329 1.2327 1.2323 1.3839 1.3867 1.0162 1.3838 1.3867 1.0163 1.5346 1.5031 1.5193 1.52 1.5139 1.0981 1.0979 1.341 1.088 1.0956 1.0941 1.0942 1.5011 1.0872 1.5289 1.0969 1.0966 1.5209 1.0968 1.097 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 10 10 14 7 7 7 8 8 9 6 6 6 11 11 17 6 6 12 1 1 4 2 2 5 7 7 7 20 20 21 8 8 13 12 12 12 15 15 24 3 3 4 13 13 13 16 16 28 15 15 15 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 26 26 14 27 27 8 9 10 9 10 10 11 17 18 17 18 18 12 19 19 4 6 6 5 6 6 20 21 22 21 22 22 13 23 23 15 24 25 24 25 25 4 5 5 16 28 29 28 29 29 30 31 32 31 32 32 127.6 116.2056 116.1934 127.5958 116.2114 116.1924 110.8866 108.5883 108.2807 105.5394 105.9218 117.5431 111.1378 110.8687 111.061 108.5116 108.8176 106.2825 123.8384 117.665 118.4966 121.7891 122.282 115.9242 121.805 122.2748 115.9149 109.5557 112.3743 112.2003 106.9485 107.0927 108.4012 123.7954 119.9907 116.2062 111.2618 110.7839 108.4545 109.6772 109.6606 106.8923 122.3148 122.3085 115.3764 111.4346 110.1077 110.0217 109.1162 109.0076 107.0421 110.2587 111.0173 110.9789 108.0698 108.088 108.3223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 26 26 9 9 26 26 14 14 27 27 10 10 27 27 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 19 19 8 8 8 23 23 23 12 12 12 24 24 24 25 25 25 13 13 13 28 28 28 29 29 29 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 9 9 14 14 14 14 10 10 10 10 14 14 14 14 7 7 7 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 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 12 19 12 19 1 4 1 4 1 4 2 5 2 5 2 5 20 21 22 20 21 22 20 21 22 13 23 13 23 15 24 25 15 24 25 16 28 29 16 28 29 16 28 29 30 31 32 30 31 32 30 31 32 -179.5905 1.1856 0.0346 -179.1894 179.989 0.1837 0.3639 -179.4414 179.8066 -1.0087 0.0563 179.2411 179.913 -0.2817 -0.3367 179.4686 176.865 56.0883 -61.8386 61.3429 -59.4338 -177.3608 -67.3316 171.8917 53.9647 -177.4033 2.5758 -60.0008 119.9783 65.3395 -114.6813 55.1204 -125.6598 -63.8218 115.3979 178.3936 -2.3866 -55.0819 125.7375 63.9099 -115.2707 -178.5109 2.3086 178.6497 -62.615 59.8437 -59.1951 59.5402 -178.0011 56.0482 174.7835 -62.7578 -179.7272 -0.7788 0.2938 179.2421 -122.2377 0.0485 117.0688 58.7775 -178.9363 -61.9161 178.8683 -59.9078 57.84 55.9444 177.1683 -65.0839 -61.1502 60.0737 177.8215 179.875 -60.3892 60.1413 58.0749 177.8106 -61.6589 -58.5061 61.2297 -178.2398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7542 LenP2D= 25074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.81D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00171 0.00272 0.00344 0.00428 0.00493 0.00507 0.01416 0.01712 0.01737 0.01785 0.01868 0.01898 0.02596 0.02932 0.03307 0.03606 0.03634 0.03963 0.04155 0.04700 0.04897 0.05223 0.05465 0.05492 0.05567 0.05591 0.05787 0.06870 0.07961 0.08352 0.08705 0.09368 0.12175 0.12373 0.12844 0.15121 0.15472 0.15951 0.15976 0.15992 0.16011 0.16028 0.16052 0.16090 0.16250 0.16376 0.17671 0.21710 0.21981 0.22484 0.22875 0.23174 0.23417 0.24638 0.24822 0.25034 0.26314 0.27266 0.29454 0.29842 0.30242 0.30520 0.31736 0.32495 0.33894 0.33921 0.34022 0.34047 0.34077 0.34121 0.34164 0.34279 0.34287 0.34316 0.34461 0.34566 0.35145 0.35409 0.37281 0.44215 0.44946 0.44994 0.46405 0.47886 0.48315 0.59573 0.86335 0.89915 0.89987 RFO step: Lambda=-3.24608787D-08. 1 2 0.00069943 0.00000031 0.00000025 0.00000008 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 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 2.37776 2.37618 2.37241 2.66119 2.65657 1.93801 2.65734 2.65610 1.93782 2.96451 2.92431 2.90194 2.91920 2.91508 2.08609 2.08704 2.56345 2.07807 2.08707 2.08914 2.08893 2.85965 2.07878 2.93638 2.09268 2.09939 2.91670 2.09455 2.09251 2.08836 2.09052 2.09092 2.22809 2.03812 2.01585 2.22359 2.04132 2.01815 1.89876 1.90976 1.90537 1.91807 1.83047 1.99818 1.99291 1.86011 1.87099 1.92726 1.92095 1.88757 2.21835 1.96446 2.09964 2.08806 2.14818 2.04639 2.09691 2.13538 2.04981 1.91783 1.94937 1.94897 1.87293 1.87345 1.89816 2.16424 2.09452 2.02388 1.96609 1.92578 1.90558 1.91306 1.88684 1.86321 2.14407 2.14460 1.99438 1.95993 1.90595 1.90269 1.91527 1.91986 1.85722 1.94207 1.93889 1.93830 1.88107 1.88166 1.87916 -3.04379 0.13229 0.04405 -3.06305 3.13032 0.00667 0.04190 -3.08175 3.08949 -0.10090 -0.03442 3.05838 3.13616 -0.02338 -0.02291 3.10073 -3.06308 1.08739 -0.93052 1.12438 -1.00833 -3.02625 -1.07483 3.07564 1.05773 -1.81930 1.28086 0.27126 -2.91176 2.42713 -0.75590 0.79449 -2.38288 -1.28937 1.81644 2.93949 -0.23789 -0.81947 2.37207 1.21274 -1.87890 -2.96684 0.22470 -3.13571 -1.05923 1.07062 -1.04020 1.03627 -3.11706 1.04253 3.11900 -1.03434 3.09080 -0.01429 -0.00648 -3.11157 -2.09834 0.04589 2.08846 1.00810 -3.13085 -1.08829 -3.08755 -0.95896 1.06351 1.04430 -3.11030 -1.08783 -0.98039 1.14820 -3.11252 -3.13622 -1.04030 1.05069 1.02369 3.11961 -1.07258 -1.01387 1.08205 -3.11014 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 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 -0.00003 -0.00002 -0.00009 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00010 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00012 -0.00006 -0.00003 -0.00006 0.00000 -0.00004 0.00010 -0.00003 0.00000 -0.00002 0.00003 0.00009 -0.00012 0.00002 0.00001 -0.00004 0.00003 0.00004 -0.00008 0.00002 0.00000 0.00001 -0.00004 -0.00004 0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00003 0.00002 0.00008 0.00037 -0.00004 0.00026 -0.00018 -0.00017 -0.00006 -0.00006 -0.00042 -0.00079 0.00019 -0.00017 0.00041 0.00040 -0.00020 -0.00021 -0.00032 -0.00024 -0.00025 -0.00027 -0.00019 -0.00020 -0.00029 -0.00021 -0.00022 -0.00072 -0.00072 -0.00072 -0.00072 -0.00085 -0.00084 -0.00052 -0.00082 -0.00051 -0.00081 -0.00039 -0.00070 0.00058 0.00096 0.00063 0.00101 0.00050 0.00088 -0.00057 -0.00060 -0.00054 -0.00065 -0.00069 -0.00062 -0.00070 -0.00073 -0.00067 -0.00003 -0.00013 -0.00004 -0.00013 0.00015 0.00014 0.00013 0.00024 0.00023 0.00023 -0.00024 -0.00024 -0.00023 -0.00024 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 0.00008 0.00004 0.00011 0.00007 0.00002 0.00009 0.00010 0.00006 0.00013 0.00001 -0.00001 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0.00021 0.00021 0.00037 0.00009 0.00024 0.00015 0.00030 0.00020 -0.00022 0.00034 -0.00008 0.00028 -0.00014 -0.00049 -0.00049 -0.00044 -0.00051 -0.00050 -0.00046 -0.00046 -0.00045 -0.00041 -0.00040 -0.00026 -0.00008 0.00005 0.00093 0.00084 0.00094 0.00080 0.00071 0.00081 0.00018 0.00018 0.00018 0.00022 0.00023 0.00022 0.00016 0.00017 0.00016 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00004 -0.00006 -0.00006 -0.00009 0.00001 -0.00003 -0.00004 -0.00010 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00016 0.00008 0.00001 -0.00003 -0.00001 -0.00003 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00015 -0.00002 0.00008 -0.00010 -0.00007 -0.00003 -0.00004 -0.00001 0.00006 -0.00007 0.00005 0.00001 0.00000 0.00024 -0.00025 0.00003 -0.00002 -0.00002 0.00003 0.00007 -0.00009 0.00003 -0.00001 0.00006 -0.00003 -0.00012 0.00005 0.00011 -0.00003 -0.00008 -0.00007 0.00004 0.00001 -0.00006 0.00003 0.00005 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00001 -0.00015 0.00000 -0.00008 0.00007 -0.00010 0.00005 -0.00016 -0.00002 -0.00083 -0.00079 -0.00004 0.00000 0.00053 0.00038 -0.00026 -0.00040 -0.00049 -0.00037 -0.00041 -0.00046 -0.00033 -0.00037 -0.00045 -0.00033 -0.00037 -0.00021 -0.00051 -0.00020 -0.00050 -0.00034 -0.00063 -0.00031 -0.00046 -0.00042 -0.00057 -0.00024 -0.00039 0.00079 0.00074 0.00097 0.00092 0.00078 0.00073 -0.00106 -0.00109 -0.00098 -0.00116 -0.00118 -0.00108 -0.00116 -0.00118 -0.00108 -0.00043 -0.00039 -0.00012 -0.00008 0.00108 0.00098 0.00107 0.00104 0.00095 0.00104 -0.00006 -0.00006 -0.00005 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 -0.00005 0.00006 0.00001 0.00006 0.00004 0.00000 0.00005 0.00004 -0.00001 0.00004 2.37777 2.37615 2.37237 2.66109 2.65653 1.93801 2.65732 2.65611 1.93782 2.96450 2.92415 2.90202 2.91921 2.91506 2.08608 2.08701 2.56349 2.07807 2.08709 2.08912 2.08891 2.85960 2.07880 2.93638 2.09267 2.09935 2.91671 2.09454 2.09250 2.08836 2.09051 2.09089 2.22809 2.03811 2.01586 2.22361 2.04131 2.01813 1.89891 1.90974 1.90545 1.91798 1.83041 1.99814 1.99288 1.86010 1.87105 1.92719 1.92100 1.88758 2.21835 1.96470 2.09939 2.08810 2.14816 2.04637 2.09694 2.13545 2.04972 1.91787 1.94936 1.94903 1.87290 1.87334 1.89821 2.16435 2.09450 2.02380 1.96602 1.92582 1.90559 1.91300 1.88687 1.86326 2.14408 2.14458 1.99438 1.95997 1.90595 1.90266 1.91525 1.91985 1.85724 1.94206 1.93891 1.93833 1.88103 1.88164 1.87918 -3.04394 0.13229 0.04397 -3.06298 3.13022 0.00672 0.04173 -3.08177 3.08866 -0.10169 -0.03446 3.05838 3.13669 -0.02300 -0.02317 3.10033 -3.06357 1.08702 -0.93093 1.12393 -1.00867 -3.02662 -1.07528 3.07531 1.05736 -1.81951 1.28035 0.27106 -2.91226 2.42679 -0.75653 0.79418 -2.38334 -1.28979 1.81587 2.93925 -0.23828 -0.81869 2.37281 1.21371 -1.87798 -2.96606 0.22544 -3.13677 -1.06032 1.06964 -1.04136 1.03509 -3.11814 1.04137 3.11782 -1.03541 3.09037 -0.01468 -0.00660 -3.11165 -2.09726 0.04688 2.08953 1.00915 -3.12991 -1.08725 -3.08761 -0.95902 1.06346 1.04428 -3.11031 -1.08784 -0.98045 1.14814 -3.11257 -3.13617 -1.04029 1.05075 1.02373 3.11961 -1.07253 -1.01384 1.08204 -3.11010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.003026 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.407083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 13 15 15 15 16 16 16 9 10 14 9 14 26 10 14 27 7 8 9 10 11 17 18 12 19 20 21 22 13 23 15 24 25 16 28 29 30 31 32 1.2583 1.2574 1.2554 1.4082 1.4058 1.0256 1.4062 1.4055 1.0255 1.5688 1.5475 1.5356 1.5448 1.5426 1.1039 1.1044 1.3565 1.0997 1.1044 1.1055 1.1054 1.5133 1.1 1.5539 1.1074 1.1109 1.5434 1.1084 1.1073 1.1051 1.1063 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 10 10 14 7 7 7 8 8 9 6 6 6 11 11 17 6 6 12 1 1 4 2 2 5 7 7 7 20 20 21 8 8 13 12 12 12 15 15 24 3 3 4 13 13 13 16 16 28 15 15 15 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 26 26 14 27 27 8 9 10 9 10 10 11 17 18 17 18 18 12 19 19 4 6 6 5 6 6 20 21 22 21 22 22 13 23 23 15 24 25 24 25 25 4 5 5 16 28 29 28 29 29 30 31 32 31 32 32 127.66 116.7756 115.4996 127.4021 116.9593 115.6316 108.791 109.421 109.1696 109.8975 104.8785 114.4871 114.1854 106.5764 107.1998 110.4238 110.0624 108.1498 127.1021 112.5555 120.3005 119.6372 123.0819 117.2495 120.1441 122.3483 117.4456 109.8838 111.6908 111.6675 107.3112 107.3409 108.7563 124.0021 120.0074 115.96 112.6488 110.3392 109.1817 109.6103 108.1077 106.7541 122.846 122.8764 114.2693 112.2957 109.2029 109.0163 109.7371 110.0 106.4106 111.2724 111.0904 111.0564 107.7775 107.8113 107.6682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 26 26 9 9 26 26 14 14 27 27 10 10 27 27 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 19 19 8 8 8 23 23 23 12 12 12 24 24 24 25 25 25 13 13 13 28 28 28 29 29 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 9 9 9 9 14 14 14 14 10 10 10 10 14 14 14 14 7 7 7 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 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 19 12 19 12 19 1 4 1 4 1 4 2 5 2 5 2 5 20 21 22 20 21 22 20 21 22 13 23 13 23 15 24 25 15 24 25 16 28 29 16 28 29 16 28 29 30 31 32 30 31 32 30 31 -174.3964 7.5799 2.5239 -175.4998 179.3544 0.3824 2.4006 -176.5714 177.0148 -5.781 -1.9721 175.2321 179.6888 -1.3396 -1.3128 177.6588 -175.5014 62.303 -53.3149 64.4224 -57.7732 -173.3911 -61.5831 176.2213 60.6034 -104.2384 73.3879 15.5421 -166.8317 139.064 -43.3097 45.5209 -136.5292 -73.8753 104.0746 168.4203 -13.6298 -46.9524 135.9096 69.4849 -107.6532 -169.9875 12.8744 -179.6627 -60.6896 61.3419 -59.5992 59.374 -178.5946 59.7324 178.7055 -59.263 177.0897 -0.819 -0.3711 -178.2798 -120.2258 2.6296 119.6597 57.7599 -179.3846 -62.3545 -176.9036 -54.9446 60.9344 59.834 -178.207 -62.328 -56.1721 65.7869 -178.3341 -179.6924 -59.6049 60.2002 58.6531 178.7406 -61.4543 -58.0907 61.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,11,15,7,13,12,8,9,10,14,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s12;s3s4s5;s13;s15;s7;s7;s8;s11;s11;s11;s12;s13;s13;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805189 0.000000 4.582211 4.582136 0.000000 2.287499 4.061353 2.295315 0.000000 4.061597 2.287485 2.295241 2.343918 0.000000 2.414300 2.414785 4.138889 2.462029 2.462510 0.000000 2.929261 2.923132 5.247711 3.550467 3.547299 1.534629 0.000000 2.917200 2.926025 5.056458 3.402584 3.407539 1.503052 2.501792 0.000000 1.232867 3.742590 3.594660 1.383880 2.829666 1.519258 2.479845 2.406414 0.000000 3.742876 1.232719 3.594510 2.829543 1.383809 1.520027 2.475674 2.413118 2.598914 0.000000 3.428606 3.523064 5.034307 3.625455 3.667670 2.514481 1.513908 3.843368 2.948844 3.007688 0.000000 3.477516 3.559471 4.968418 3.598497 3.639436 2.510390 3.782806 1.340961 2.968381 3.021616 5.008867 0.000000 4.642043 4.702864 6.313972 5.022331 5.052069 3.912408 4.995459 2.508124 4.365177 4.401417 6.346152 1.501082 0.000000 3.591500 3.591405 1.232311 1.386687 1.386681 2.906617 4.054530 3.881744 2.485914 2.485801 4.007214 3.958750 5.388458 0.000000 4.867606 6.015648 6.732915 5.395478 5.935706 4.848991 5.981913 3.579631 4.853251 5.506706 7.253559 2.501055 1.528904 5.943996 0.000000 6.280343 7.218023 8.192500 6.916232 7.351357 6.235598 7.263027 4.859272 6.337355 6.857347 8.612688 3.851340 2.519925 7.431536 1.520857 0.000000 2.687918 3.921440 5.971634 4.000907 4.469857 2.182122 1.098141 2.734400 2.726222 3.441065 2.133893 4.014808 5.058248 4.781277 5.887446 7.098003 0.000000 3.953727 2.630244 5.926471 4.454465 3.948038 2.184331 1.097862 2.782082 3.448983 2.679850 2.137624 4.076897 5.130339 4.741826 6.308391 7.470907 1.757059 0.000000 3.454266 3.401505 6.104417 4.368634 4.349392 2.227475 2.598781 1.088049 3.211565 3.181714 4.097100 2.091472 2.710716 4.907720 3.842207 4.897128 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4.952690 6.755132 7.369235 8.344447 3.922089 2.572256 8.355707 1.543449 0.000000 2.624696 3.961563 6.123535 4.063400 4.561728 2.160491 1.103909 2.738515 2.704682 3.470725 2.187853 3.342441 4.545030 4.895383 4.849824 6.326653 0.000000 3.954988 2.659374 6.149814 4.572696 4.094647 2.169184 1.104412 2.672609 3.469106 2.739209 2.183618 3.791528 4.821176 4.918927 5.426243 6.744942 1.788265 0.000000 4.201610 2.661971 5.620549 4.309217 3.688077 2.215725 2.915183 1.099667 3.490244 2.579042 4.312014 2.134165 2.774422 4.482628 3.915312 5.032757 3.290769 2.619683 0.000000 4.251755 4.229298 6.599004 5.034613 5.012148 3.557733 2.181346 4.713165 4.088477 4.070653 1.104432 5.658282 6.914381 5.511216 7.331632 8.769097 2.523360 2.518997 4.992226 0.000000 2.986391 4.152519 5.166797 3.534422 4.050771 2.896924 2.205085 4.324024 2.806513 3.500945 1.105526 5.130037 6.572550 4.158292 7.136196 8.655131 2.549814 3.113096 4.912918 1.780054 0.000000 4.208142 2.927930 5.198999 4.112538 3.513788 2.901570 2.204707 4.278640 3.551620 2.772451 1.105413 5.430716 6.762610 4.186618 7.536923 8.961713 3.115633 2.543462 4.484851 1.780302 1.797226 0.000000 2.468888 4.980388 5.418721 3.451364 4.603084 2.854131 3.759730 2.131387 2.586447 4.095057 5.003700 1.100046 2.226530 4.420035 2.871567 4.298601 3.408055 4.295021 3.110602 5.746632 4.966682 5.612022 0.000000 5.291820 5.031967 7.119722 5.748083 5.661702 4.205620 4.917198 2.658624 4.964369 4.837681 6.433633 2.163612 1.107401 6.125522 2.189947 2.817085 4.830111 4.706148 2.432368 7.028423 6.889275 6.797488 3.126220 0.000000 5.025811 5.912144 6.741735 5.400507 5.849721 4.627710 5.633768 3.238298 4.850127 5.374158 7.064320 2.151486 1.110948 5.916221 2.172960 2.765722 5.441296 5.746730 3.525292 7.785954 7.261560 7.489510 2.585509 1.780401 0.000000 2.499206 5.119103 2.531853 1.025552 3.278298 3.437528 4.520930 4.273609 2.082340 3.866717 4.685698 4.401748 5.765574 2.066242 6.678600 8.058627 4.719154 5.461640 5.207368 5.692375 4.054764 4.903178 3.810320 6.406170 5.816067 0.000000 5.123429 2.508781 2.534049 3.279485 1.025451 3.447404 4.522816 4.212303 3.873357 2.082413 4.650323 5.214568 6.321109 2.067389 7.694937 8.878150 5.455322 4.757549 4.289994 5.666265 4.831307 4.022948 5.529183 6.258895 6.515297 4.107578 0.000000 4.693011 6.995075 7.997479 6.073233 7.090515 5.125460 5.577509 3.996193 5.119889 6.383738 6.966200 2.760898 2.185403 7.028767 1.108390 2.183166 4.912825 5.814842 4.532778 7.435444 7.058295 7.712017 2.630771 3.100176 2.535431 6.336283 7.955890 0.000000 5.032035 6.310998 8.360006 6.432069 6.979751 4.799991 4.911505 3.584623 5.281219 5.985074 6.386619 2.804066 2.182179 7.250030 1.107311 2.185738 4.288014 4.842805 3.779328 6.699361 6.736944 7.100060 3.201246 2.529258 3.086788 6.928455 7.787809 1.774304 0.000000 7.124354 8.553345 10.204725 8.422912 9.071115 7.130773 7.417998 5.781350 7.445239 8.225548 8.895625 4.744370 3.536838 9.225660 2.200263 1.105112 6.786243 7.341860 5.904175 9.220851 9.182715 9.597487 4.992379 3.828933 3.786537 8.777517 9.826315 2.531297 2.531258 0.000000 7.142402 7.536548 9.594165 8.058248 8.258215 6.560206 6.971664 5.065464 7.158510 7.389601 8.510091 4.257953 2.834934 8.619230 2.198828 1.106253 6.580341 6.712996 4.901873 8.908393 8.947548 9.040615 4.863814 2.628624 3.120274 8.572390 8.885152 3.109653 2.554030 1.786505 0.000000 6.902718 8.121921 9.277822 7.771425 8.352728 6.802044 7.456357 5.366073 7.037290 7.717846 8.953078 4.228882 2.839205 8.432305 2.198558 1.106465 7.002780 7.447317 5.508096 9.474484 9.190071 9.529552 4.504548 3.188459 2.576196 8.096217 9.034499 2.546699 3.110916 1.787061 1.786353 0.000000 0.7477528 0.2844517 0.2666267 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7461 LenP2D= 24594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.94D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.492602399680 -762.611470607351 -0.118868207671 -762.808671183462 -0.197200576111 -761.759859774171 1.048811409291 -762.924162736661 -1.164302962490 -762.984840786716 -0.060678050055 -763.000124522248 -0.015283735532 -763.000971335849 -0.000846813600 -763.001009555180 -0.000038219332 -763.001126755420 -0.000117200240 -763.001126714272 0.000000041148 -763.001126969537 -0.000000255265 -763.001127310371 -0.000000340834 -763.001127334148 -0.000000023777 -763.001127334766 -0.000000000618 -763.001127334944 -0.000000000177 -763.001127334981 -0.000000000037 -763.001127334966 0.000000000015 -763.001127335 18 7.604512544067e+02 -4.071363107045e+03 1.402587135014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77844852e-01 1.50481286e-01 8.63367790e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008430033 0.007748123 0.032448839 0.003326762 0.015542628 -0.030722532 0.014513696 -0.034007741 -0.001349076 -0.000898943 -0.004238172 0.009345061 0.002725155 -0.002008996 -0.009758837 -0.002373042 0.008643581 0.000322873 0.003168307 0.009510371 0.003293289 -0.013512792 0.008029995 -0.001928417 0.007562666 0.002183321 -0.021748356 -0.001466031 -0.003550102 0.023127227 0.011669158 0.006137097 0.002753703 -0.009095479 0.002409667 -0.005734278 0.008340577 -0.002376331 0.002060178 -0.003688105 0.011151104 0.000583880 -0.003796532 -0.000278822 0.001110346 -0.004766294 -0.002309176 0.001900006 -0.006400823 -0.002517458 0.003793462 -0.004254479 -0.001786175 -0.006750701 0.000571247 0.007102494 0.000497316 0.004381436 0.004490443 0.001196663 0.000882376 -0.004081219 0.005951470 0.004194515 -0.003158816 -0.005625489 0.002234097 -0.010587363 0.000482940 -0.000271325 0.006478737 0.000198556 -0.004370910 -0.003144407 -0.007588847 0.001128697 -0.006836775 0.005243834 0.003096605 -0.005455659 -0.005827607 0.003331102 -0.006969187 0.000157423 0.003860176 0.001651929 0.005373537 -0.005880548 -0.002776085 0.003815552 -0.002696396 0.006690397 0.000065605 -0.003084839 -0.001687402 -0.006687621 0.034007741 0.008573741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.017215735579 -763.017230214954 -0.000014479375 -763.017230056301 0.000000158653 -763.017230265481 -0.000000209180 -763.017230278401 -0.000000012920 -763.017230281339 -0.000000002938 -763.017230281641 -0.000000000302 -763.017230281658 -0.000000000016 -763.017230281660 -0.000000000002 -763.017230282 9 7.593899550541e+02 -4.010318968449e+03 1.372777927867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85912 0.97491 0.86923 1.06881 1.25326 1.05032 0.36269 0.42781 0.22074 1.13253 0.85913 0.97576 0.86302 1.12584 1.12403 1.12279 0.39432 0.31800 0.29883 1.13254 0.85915 0.97848 0.84999 1.04961 1.06455 1.25941 0.33411 0.27191 0.42067 1.15919 0.83105 0.83342 0.71813 1.09379 1.02819 1.00249 0.32667 0.20759 0.17136 1.15918 0.83106 0.83356 0.71331 1.10071 1.00389 1.02143 0.35560 0.09867 0.24763 1.17431 0.81384 0.72688 0.59692 0.87697 0.88960 0.84563 0.04365 0.02907 -0.07003 1.17432 0.81420 0.72625 0.65159 0.89178 0.82953 0.92847 0.09922 0.10545 0.17868 1.17445 0.81394 0.75192 0.50806 0.84795 0.84365 0.89099 0.02591 0.22275 0.20828 1.17457 0.81388 0.79175 0.29619 0.75341 0.83674 0.87786 0.14165 0.12118 0.06912 1.17457 0.81393 0.79130 0.28450 0.77696 0.80956 0.88003 0.15379 0.04921 0.12474 1.17422 0.81435 0.72239 0.70309 0.86690 0.92430 0.92168 0.14039 0.22813 0.21156 1.17447 0.81401 0.75690 0.51003 0.89952 0.79901 0.87696 0.00246 0.17927 0.11939 1.17428 0.81420 0.72557 0.65977 0.85952 0.91606 0.89267 0.07272 0.18622 0.14837 1.17446 0.81445 0.79681 0.12813 0.80879 0.85312 0.84132 0.12734 0.09690 0.19709 1.17432 0.81431 0.72639 0.60288 0.84897 0.91470 0.88253 0.04031 0.20217 0.14197 1.17426 0.81437 0.72515 0.68518 0.87109 0.91747 0.91264 0.14274 0.22445 0.21903 0.50974 0.24304 0.51072 0.25221 0.51094 0.20874 0.50947 0.26279 0.51092 0.26082 0.51058 0.25992 0.51348 0.23466 0.51329 0.27939 0.50888 0.29174 0.48028 0.15265 0.48015 0.15283 0.51400 0.28298 0.51337 0.27334 0.51085 0.26786 0.51085 0.27691 0.51048 0.28016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.219424 -0.214261 -0.220432 -0.371870 -0.365033 0.073150 -0.399501 -0.287893 0.123673 0.141395 -0.707017 -0.132024 -0.449369 0.161582 -0.348538 -0.686393 0.247216 0.237070 0.280316 0.227739 0.228260 0.229500 0.251861 0.207314 0.199381 0.367076 0.367020 0.203019 0.213287 0.221291 0.212239 0.209367 0.00000 -6.36662765e-01 1.69028387e-01 9.20311960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6182 0.4296 0.2339 1.6906 -93.2419 -101.8172 -102.9728 5.2557 3.3907 0.8440 6.1021 -2.4732 -3.6288 5.2557 3.3907 0.8440 -34.1073 36.3891 6.8038 -33.0412 26.5810 14.0388 0.2319 -11.2632 35.5659 -1.0627 -4136.8675 -1211.1982 -843.2642 236.0398 115.9494 249.5334 -90.7828 114.9916 -7.3303 -980.7952 -777.4124 -328.9722 -39.3947 113.5392 7.5768 0 -763.0172303 4.136E-9 1.82E-5 4.5367413,-1.8387839,-2.6979574,3.9075085,2.5208819,0.6275081 C01 [X(C11H16N2O3)] -0.6366628 0.1690284 0.0920312 @ -0.000014124 -0.000001796 0.000010757 0.000014092 -0.000005509 0.000012858 -0.000024901 0.000030783 -0.000000899 0.000003070 0.000024526 0.000000601 -0.000021683 0.000009518 -0.000000201 -0.000035586 0.000013791 -0.000026037 0.000020312 0.000032010 0.000013523 0.000102949 -0.000022849 -0.000000838 0.000019244 -0.000045264 -0.000006034 -0.000017030 0.000009358 -0.000015158 -0.000021526 -0.000035786 0.000000876 -0.000042184 0.000034914 -0.000025451 0.000007632 -0.000018445 0.000000550 0.000017371 -0.000039183 0.000004330 0.000004945 0.000010545 0.000002583 0.000000139 -0.000006255 -0.000000474 0.000008544 -0.000010768 0.000004143 0.000001529 -0.000005192 0.000011338 -0.000030230 -0.000003051 0.000000852 0.000011441 0.000003301 0.000000420 -0.000005061 0.000004726 0.000007779 0.000003522 0.000003531 0.000012017 0.000003474 -0.000017300 0.000000158 -0.000001932 0.000003106 0.000006898 0.000002483 0.000011832 0.000001522 -0.000004587 -0.000002140 -0.000001907 0.000002274 0.000006883 0.000002523 -0.000000993 -0.000001586 -0.000005179 0.000000216 -0.000004233 -0.000006067 -0.000002617 0.000003822 -0.000003199 -0.000001919 0.000006331 0.000000848 0.000001138 0.000010379 -0.000003133 208.12929999999994 AuxInfo=1/0/N:16,11,15,7,13,12,8,9,10,14,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s12;s3s4s5;s13;s15;s7;s7;s8;s11;s11;s11;s12;s13;s13;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000049248 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,11,15,7,13,12,8,9,10,14,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s12;s3s4s5;s13;s15;s7;s7;s8;s11;s11;s11;s12;s13;s13;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1324.inp" -scrdir="/scratch/" chk=000049248-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000063 0.036455 0.011699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.294064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.1339120234 192 448 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,11,15,7,13,12,8,9,10,14,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s12;s3s4s5;s13;s15;s7;s7;s8;s11;s11;s11;s12;s13;s13;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858897 0.000000 4.641589 4.646688 0.000000 2.306255 4.096446 2.338124 0.000000 4.100923 2.309634 2.338239 2.361384 0.000000 2.459830 2.458879 4.239689 2.514291 2.523127 0.000000 2.940159 2.939865 5.495077 3.707535 3.707110 1.568753 0.000000 3.151874 3.014880 5.069039 3.449507 3.411090 1.547479 2.533699 0.000000 1.258255 3.761805 3.659552 1.408242 2.848793 1.535641 2.534012 2.523970 0.000000 3.766571 1.257421 3.655894 2.842404 1.406206 1.544774 2.537482 2.451252 2.590567 0.000000 3.482084 3.443436 5.512237 3.973621 3.944126 2.612173 1.542596 3.939863 3.109557 3.080292 0.000000 3.153233 4.344595 5.582773 3.821100 4.375846 2.601432 3.522754 1.356519 2.930580 3.670291 4.932425 0.000000 4.581415 5.336580 6.799484 5.237425 5.601187 4.003241 4.790789 2.534957 4.438374 4.885636 6.281544 1.513260 0.000000 3.633954 3.635128 1.255423 1.405797 1.405549 2.985414 4.260226 3.896613 2.525571 2.520723 4.409284 4.518442 5.820953 0.000000 5.069402 6.517517 8.067934 6.257628 6.902525 4.959572 5.391670 3.630837 5.274768 6.080705 6.877121 2.552530 1.553863 7.051026 0.000000 6.587553 7.692199 9.310563 7.653637 8.165555 6.381197 6.832850 4.952690 6.755131 7.369234 8.344447 3.922089 2.572255 8.355707 1.543449 0.000000 2.624695 3.961563 6.123534 4.063400 4.561728 2.160492 1.103909 2.738515 2.704682 3.470724 2.187853 3.342441 4.545031 4.895383 4.849824 6.326653 0.000000 3.954988 2.659374 6.149814 4.572696 4.094647 2.169183 1.104412 2.672609 3.469106 2.739209 2.183618 3.791528 4.821176 4.918927 5.426243 6.744942 1.788265 0.000000 4.201610 2.661971 5.620549 4.309217 3.688077 2.215725 2.915183 1.099667 3.490244 2.579042 4.312014 2.134165 2.774422 4.482629 3.915313 5.032756 3.290770 2.619684 0.000000 4.251755 4.229298 6.599004 5.034613 5.012148 3.557733 2.181346 4.713165 4.088477 4.070653 1.104432 5.658281 6.914381 5.511217 7.331632 8.769096 2.523359 2.518997 4.992226 0.000000 2.986391 4.152518 5.166797 3.534422 4.050771 2.896924 2.205084 4.324023 2.806513 3.500945 1.105526 5.130036 6.572550 4.158293 7.136195 8.655131 2.549813 3.113096 4.912918 1.780053 0.000000 4.208142 2.927930 5.198998 4.112538 3.513788 2.901570 2.204707 4.278640 3.551620 2.772451 1.105413 5.430716 6.762611 4.186618 7.536924 8.961713 3.115633 2.543462 4.484851 1.780302 1.797226 0.000000 2.468888 4.980388 5.418721 3.451363 4.603084 2.854131 3.759729 2.131387 2.586446 4.095057 5.003700 1.100045 2.226531 4.420035 2.871567 4.298601 3.408055 4.295021 3.110602 5.746632 4.966682 5.612022 0.000000 5.291820 5.031967 7.119722 5.748082 5.661702 4.205620 4.917197 2.658624 4.964369 4.837681 6.433633 2.163613 1.107401 6.125522 2.189946 2.817084 4.830111 4.706148 2.432368 7.028423 6.889274 6.797488 3.126220 0.000000 5.025810 5.912143 6.741734 5.400506 5.849720 4.627710 5.633767 3.238298 4.850126 5.374157 7.064320 2.151486 1.110948 5.916221 2.172961 2.765722 5.441297 5.746730 3.525291 7.785953 7.261560 7.489510 2.585509 1.780401 0.000000 2.499206 5.119103 2.531853 1.025552 3.278298 3.437528 4.520929 4.273608 2.082341 3.866716 4.685698 4.401748 5.765574 2.066242 6.678600 8.058627 4.719153 5.461640 5.207368 5.692375 4.054764 4.903178 3.810319 6.406170 5.816067 0.000000 5.123428 2.508780 2.534049 3.279485 1.025451 3.447404 4.522815 4.212302 3.873357 2.082413 4.650322 5.214567 6.321108 2.067389 7.694936 8.878149 5.455321 4.757549 4.289994 5.666264 4.831307 4.022947 5.529183 6.258895 6.515296 4.107578 0.000000 4.693010 6.995075 7.997479 6.073232 7.090515 5.125461 5.577508 3.996193 5.119889 6.383738 6.966201 2.760898 2.185404 7.028767 1.108389 2.183166 4.912825 5.814843 4.532778 7.435443 7.058295 7.712018 2.630772 3.100176 2.535432 6.336283 7.955890 0.000000 5.032035 6.310998 8.360006 6.432069 6.979751 4.799992 4.911505 3.584624 5.281218 5.985074 6.386619 2.804066 2.182180 7.250031 1.107311 2.185738 4.288015 4.842805 3.779329 6.699360 6.736944 7.100061 3.201246 2.529258 3.086788 6.928455 7.787809 1.774303 0.000000 7.124353 8.553345 10.204724 8.422912 9.071114 7.130772 7.417997 5.781350 7.445238 8.225547 8.895624 4.744370 3.536837 9.225661 2.200263 1.105112 6.786243 7.341860 5.904175 9.220850 9.182715 9.597487 4.992379 3.828933 3.786538 8.777517 9.826314 2.531296 2.531258 0.000000 7.142402 7.536548 9.594165 8.058247 8.258215 6.560206 6.971664 5.065464 7.158510 7.389600 8.510091 4.257953 2.834934 8.619230 2.198828 1.106253 6.580341 6.712996 4.901873 8.908393 8.947547 9.040615 4.863814 2.628624 3.120275 8.572390 8.885151 3.109653 2.554030 1.786505 0.000000 6.902718 8.121920 9.277821 7.771424 8.352728 6.802044 7.456356 5.366073 7.037289 7.717845 8.953078 4.228882 2.839205 8.432305 2.198558 1.106466 7.002780 7.447317 5.508096 9.474483 9.190070 9.529552 4.504548 3.188459 2.576196 8.096216 9.034499 2.546699 3.110916 1.787061 1.786353 0.000000 C11H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,11,15,7,13,12,8,9,10,14,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s12;s3s4s5;s13;s15;s7;s7;s8;s11;s11;s11;s12;s13;s13;s4;s5;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7477529 0.2844517 0.2666267 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= 8256 NPrTT= 42000 LenC2= 7461 LenP2D= 24594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.94D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.518215716090 -762.035515563090 0.482700153000 -762.717860757942 -0.682345194851 -763.010997380183 -0.293136622241 -763.015238527681 -0.004241147499 -763.016978228524 -0.001739700843 -763.017133631035 -0.000155402511 -763.017209783055 -0.000076152020 -763.017219939470 -0.000010156415 -763.017221722179 -0.000001782709 -763.017259772492 -0.000038050313 -763.017260087313 -0.000000314821 -763.017260005083 0.000000082230 -763.017260143609 -0.000000138526 -763.017260162879 -0.000000019271 -763.017260163187 -0.000000000308 -763.017260163248 -0.000000000061 -763.017260163296 -0.000000000049 -763.017260163 18 7.593898252112e+02 -4.010318900457e+03 1.372777903059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.20D+02 7.28D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 7.85D+01 1.89D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 2.75D-01 7.76D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.96D-04 2.52D-03. 56 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 4.08D-08 1.77D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 2.75D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 8.89D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.415 -7.758 134.955 -8.721 -5.873 124.726 257.251 -32.595 252.533 -36.386 -29.043 248.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.800S 2017-05-12T14:12:46.000+02:00 -18.77954 -18.77801 -18.77739 -14.07670 -14.07644 -10.07587 -10.04543 -10.04506 -9.96480 -9.92364 -9.91688 -9.91323 -9.90555 -9.89938 -9.89343 -9.88692 -1.01756 -0.99039 -0.98827 -0.90268 -0.86636 -0.77783 -0.73301 -0.69151 -0.67073 -0.64102 -0.61692 -0.61430 -0.58413 -0.54509 -0.53513 -0.52326 -0.50301 -0.46860 -0.46329 -0.43019 -0.41490 -0.41088 -0.40555 -0.39904 -0.39521 -0.39062 -0.38286 -0.36856 -0.36625 -0.35611 -0.35220 -0.32899 -0.32491 -0.31779 -0.30892 -0.30414 -0.30106 -0.28915 -0.27356 -0.27006 -0.26847 -0.25652 -0.23079 -0.22866 -0.10122 -0.06866 -0.03275 -0.00722 0.03929 0.06033 0.07379 0.08841 0.09361 0.10219 0.10830 0.11272 0.11898 0.12779 0.12912 0.13779 0.14029 0.14198 0.15631 0.16123 0.16260 0.16903 0.17213 0.17632 0.17926 0.18936 0.19666 0.19698 0.20197 0.21153 0.22173 0.23621 0.24051 0.25184 0.25804 0.26664 0.27325 0.27663 0.28777 0.29028 0.29829 0.30975 0.31145 0.31874 0.32967 0.34933 0.35487 0.36894 0.37043 0.37500 0.38958 0.40433 0.40967 0.42269 0.42554 0.44492 0.45150 0.45993 0.47041 0.48012 0.48556 0.48631 0.49551 0.50908 0.53449 0.56162 0.56523 0.57282 0.57691 0.61181 0.62460 0.63544 0.65974 0.67093 0.70343 0.72603 0.75338 0.76981 0.78235 0.80341 0.81691 0.82412 0.83855 0.85603 0.86354 0.86977 0.88253 0.89273 0.92463 0.95554 0.96101 0.96808 0.99634 1.01322 1.03318 1.05481 1.07405 1.08524 1.09759 1.10815 1.12240 1.13358 1.15670 1.16930 1.18312 1.20095 1.21127 1.27915 1.35167 1.38335 1.40762 1.41200 1.45797 1.61197 1.69007 1.75509 22.31294 22.38228 22.46161 22.49257 22.54722 22.56336 22.62698 22.64488 22.65707 22.66222 22.73492 31.42303 31.44922 41.49977 41.53111 41.56070 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.219459 -0.214361 -0.220499 -0.371799 -0.365256 0.072836 -0.399376 -0.287903 0.123726 0.141864 -0.707024 -0.132114 -0.449471 0.161754 -0.348556 -0.686410 0.247207 0.237042 0.280290 0.227733 0.228250 0.229473 0.251983 0.207344 0.199407 0.367053 0.367006 0.203034 0.213298 0.221301 0.212252 0.209377 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 O O O N N C C C C C C C C C C C -0.219459 -0.214361 -0.220499 -0.004746 0.001750 0.072836 0.084873 -0.007613 0.123726 0.141864 -0.021569 0.119869 -0.042720 0.161754 0.067776 -0.043481 0.00000 -6.56298517e-01 1.06406467e-01 1.77485117e-02 1.70415334e+02 -7.75815170e+00 1.34955386e+02 -8.72053979e+00 -5.87303728e+00 1.24726459e+02 -7.9701 -0.0004 0.0004 0.0006 4.5436 10.4071 17.3609 37.6771 59.1494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0497 37.4744 59.0913 64.0745 85.0876 94.3634 128.8751 143.8235 157.2291 175.9809 198.6170 224.5994 244.4189 251.8490 292.0507 321.4631 357.0032 360.7422 376.5072 427.9752 438.0698 481.1882 528.5712 591.2234 632.7285 660.2421 685.1534 707.9602 733.2861 753.7120 755.3463 773.9936 793.0318 804.7246 876.1167 892.9326 935.6408 951.2819 980.5334 992.8924 1005.6401 1036.9937 1064.1229 1076.2506 1094.0432 1115.9371 1122.8227 1154.5120 1206.2907 1225.0982 1259.1946 1275.2350 1287.3047 1296.7394 1312.4629 1316.0027 1338.3701 1342.0460 1368.0356 1376.5693 1377.6903 1391.1046 1392.5752 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