Gaussian 09 GINC-KIMIK2101 CBGUSER 000148719 EM64L-G09RevD.01 22-Jul-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 315.02939999999984 0 1 AuxInfo=1/0/N:19,20,17,18,13,14,15,16,1,2,9,10,11,12,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:34ClClO1O1O1O1NNNNN2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s7;s8s13;s3s7s9;s4s8s10;s9;s10;s1s17;s2s18;s13;s13;s14;s14;s17;s17;s18;s18;s9;s10;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27610.inp" -scrdir="/scratch/" chk=000148719.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 000148719 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 35 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 17 17 17 18 18 18 19 19 20 20 19 20 15 16 11 12 11 13 15 12 14 16 15 17 29 16 18 30 14 21 22 23 24 19 25 26 20 27 28 31 32 33 34 1.7809 1.7809 1.2353 1.2354 1.2356 1.2357 1.5006 1.4378 1.4141 1.4912 1.4575 1.4036 1.3931 1.4452 1.0134 1.393 1.4452 1.0135 1.5195 1.0963 1.0975 1.0976 1.0963 1.5194 1.0956 1.0954 1.5194 1.0953 1.0955 1.0938 1.0943 1.0938 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 12 14 15 15 17 16 16 18 5 6 7 7 7 14 14 21 8 8 8 13 13 23 3 3 7 4 4 8 9 9 9 19 19 25 10 10 10 20 20 27 1 1 1 17 17 31 2 2 2 18 18 33 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 15 15 14 16 16 17 29 29 18 30 30 7 8 14 21 22 21 22 22 13 23 24 23 24 24 7 9 9 8 10 10 19 25 26 25 26 26 20 27 28 27 28 28 17 31 32 31 32 32 18 33 34 33 34 34 119.1289 118.8196 122.0512 118.4591 120.1627 121.3778 121.9881 120.8832 117.1214 121.9936 120.8839 117.115 112.9421 113.6078 112.001 110.4126 108.3715 111.5281 108.879 105.372 112.1748 108.0777 110.1349 109.0131 111.6933 105.4547 122.0443 121.8929 116.0628 122.7186 121.8985 115.3828 112.5883 107.061 109.2947 110.5158 109.6726 107.5534 112.5912 109.2877 107.0633 109.6709 110.5162 107.5564 111.3406 107.7048 107.3098 110.5887 111.1942 108.5572 111.3356 107.707 107.3182 110.5841 111.1996 108.5511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 11 11 11 15 15 15 11 11 13 13 14 16 12 12 12 16 16 16 12 12 14 14 17 17 29 29 15 15 15 29 29 29 18 18 30 30 16 16 16 30 30 30 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 13 13 13 13 13 13 15 15 15 15 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 5 14 21 22 14 21 22 3 9 3 9 6 6 13 23 24 13 23 24 4 10 4 10 3 7 3 7 19 25 26 19 25 26 4 8 4 8 20 27 28 20 27 28 8 23 24 8 23 24 8 23 24 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 -0.1973 -179.9932 -89.7917 35.1444 150.0818 89.9974 -145.0665 -30.1291 179.7996 -0.1209 0.0099 -179.9106 -0.208 -179.9937 -89.7948 149.9988 35.2753 89.9882 -30.2182 -144.9417 179.7944 -0.1241 0.0151 -179.9035 -0.0068 179.9137 -178.9917 0.9288 -90.0048 148.345 32.133 89.0163 -32.6338 -148.8458 -0.0099 179.9094 -178.9875 0.9318 -89.996 32.1368 148.35 89.0182 -148.849 -32.6358 -179.1161 -59.4547 56.6758 56.567 176.2284 -67.6411 -59.286 60.3753 176.5059 -59.7944 -179.5 59.8168 59.8726 -59.833 179.4838 178.2814 58.5758 -62.1074 -59.8039 -179.5058 59.8183 178.2801 58.5781 -62.0978 59.8683 -59.8336 179.4905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 9747 LenP2D= 30041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.20D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00135 0.00455 0.00508 0.00551 0.00888 0.01087 0.01088 0.01099 0.01164 0.01350 0.01370 0.01565 0.01788 0.02141 0.03624 0.03912 0.04308 0.04394 0.04559 0.04612 0.04753 0.04908 0.05322 0.05465 0.05531 0.05556 0.05612 0.05724 0.05812 0.06112 0.08947 0.09435 0.09556 0.09597 0.12367 0.12738 0.12785 0.12921 0.14917 0.15240 0.16000 0.16010 0.16018 0.16063 0.16776 0.19099 0.20923 0.21992 0.22089 0.22249 0.22306 0.22707 0.23106 0.23458 0.24237 0.24948 0.25004 0.25028 0.25706 0.27681 0.27834 0.29019 0.30449 0.31901 0.32098 0.32881 0.33710 0.33963 0.34169 0.34177 0.34187 0.34208 0.34275 0.34301 0.34323 0.34383 0.34475 0.34902 0.35829 0.37513 0.38910 0.39294 0.40497 0.42320 0.44215 0.45392 0.45694 0.47201 0.48068 0.51373 0.54414 0.74407 0.82272 0.88944 0.91328 RFO step: Lambda=-1.65809733D-07. 1 2 3 0.00248245 0.00000366 0.00000000 0.00000230 0.00000176 0.00000176 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 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 3.58266 3.58260 2.38402 2.38400 2.41523 2.41528 2.63819 2.79190 2.75878 2.63832 2.79193 2.75890 2.59018 2.76902 1.93752 2.59017 2.76904 1.93753 2.94016 2.08388 2.08146 2.08143 2.08381 2.89056 2.08935 2.08960 2.89056 2.08960 2.08934 2.07882 2.07741 2.07882 2.07741 2.14259 2.03713 2.10306 2.14248 2.03726 2.10306 2.11965 2.06769 2.09542 2.11963 2.06764 2.09548 1.99662 1.99679 1.94725 1.89630 1.84772 1.91735 1.92820 1.92586 1.94689 1.84800 1.89613 1.92819 1.91738 1.92609 2.09079 2.20195 1.99044 2.09068 2.20202 1.99049 1.97062 1.91768 1.87393 1.91453 1.89713 1.88770 1.97067 1.87390 1.91764 1.89710 1.91455 1.88773 1.92073 1.83931 1.84226 1.94822 1.96428 1.94177 1.92077 1.83934 1.84226 1.94820 1.96426 1.94175 0.03088 -3.14112 -1.27201 0.84433 2.91279 1.90110 -2.26574 -0.19728 -3.08940 0.05069 0.02252 -3.12057 0.03116 -3.14021 -1.27472 2.91013 0.84133 1.89774 -0.20060 -2.26940 -3.09005 0.04991 0.02248 -3.12075 -0.01567 3.12753 -3.12612 0.01708 -1.97825 2.16156 0.11248 1.13172 -1.01166 -3.06073 -0.01588 3.12747 -3.12591 0.01745 -1.97739 0.11332 2.16240 1.13214 -3.06034 -1.01126 -2.74668 -0.69615 1.43286 1.43244 -2.80021 -0.67121 -0.69627 1.35426 -2.79991 -1.11432 3.13302 0.93510 1.03081 -1.00504 3.08023 3.09154 1.05569 -1.14222 -1.11441 3.13287 0.93502 3.09147 1.05557 -1.14228 1.03071 -1.00519 3.08015 0.00006 0.00006 -0.00006 -0.00005 -0.00001 -0.00007 0.00009 0.00007 0.00002 0.00005 0.00006 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00012 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 0.00011 -0.00009 -0.00006 0.00000 -0.00010 0.00018 0.00014 0.00000 0.00020 0.00012 -0.00020 0.00004 0.00004 0.00001 0.00005 0.00001 0.00000 0.00004 0.00000 0.00001 0.00002 0.00001 0.00009 0.00001 0.00004 0.00009 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00008 -0.00009 0.00009 -0.00009 -0.00001 -0.00011 -0.00008 0.00015 -0.00010 -0.00003 0.00009 0.00015 0.00009 -0.00009 -0.00006 -0.00013 0.00035 -0.00005 -0.00005 -0.00003 -0.00017 -0.00004 -0.00001 0.00033 -0.00011 0.00006 -0.00009 0.00004 0.00021 -0.00007 -0.00014 -0.00005 -0.00011 0.00024 0.00008 -0.00012 -0.00003 -0.00006 0.00021 -0.00008 -0.00014 0.00010 -0.00004 -0.00010 0.00013 0.00003 -0.00002 -0.00001 -0.00003 -0.00009 0.00011 0.00005 -0.00003 0.00000 -0.00003 0.00012 -0.00001 -0.00085 -0.00051 -0.00066 -0.00071 -0.00037 -0.00052 -0.00050 -0.00038 -0.00064 -0.00051 0.00009 -0.00004 -0.00027 -0.00014 0.00010 -0.00014 0.00000 0.00023 -0.00018 -0.00017 -0.00031 -0.00030 -0.00021 -0.00034 0.00024 0.00010 0.00200 0.00201 0.00197 0.00154 0.00155 0.00151 -0.00031 -0.00032 0.00014 0.00013 0.00212 0.00206 0.00209 0.00166 0.00159 0.00162 -0.00035 -0.00058 -0.00051 -0.00045 -0.00068 -0.00061 -0.00060 -0.00083 -0.00076 -0.00053 -0.00062 -0.00056 -0.00065 -0.00074 -0.00068 -0.00071 -0.00080 -0.00074 -0.00052 -0.00059 -0.00052 -0.00066 -0.00073 -0.00066 -0.00059 -0.00066 -0.00060 0.00007 0.00007 0.00003 0.00003 -0.00007 -0.00008 0.00008 0.00006 0.00000 0.00010 0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00013 0.00000 -0.00003 -0.00003 0.00003 0.00005 -0.00004 -0.00001 0.00005 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00007 0.00006 -0.00003 0.00006 -0.00003 -0.00007 0.00003 0.00003 -0.00009 0.00002 0.00007 0.00005 -0.00003 -0.00015 0.00011 0.00013 -0.00017 -0.00004 0.00014 -0.00006 0.00006 0.00017 -0.00008 -0.00013 0.00007 0.00006 -0.00001 -0.00005 -0.00006 -0.00014 0.00021 -0.00001 0.00003 -0.00005 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00004 0.00000 0.00011 -0.00005 0.00008 -0.00005 -0.00006 -0.00001 0.00010 -0.00006 0.00007 -0.00003 -0.00007 -0.00001 -0.00005 0.00023 -0.00059 -0.00083 -0.00054 -0.00088 -0.00111 -0.00082 0.00055 0.00038 0.00082 0.00065 -0.00027 -0.00018 -0.00028 -0.00018 -0.00037 -0.00037 -0.00027 -0.00047 0.00063 0.00076 0.00072 0.00085 -0.00012 0.00006 0.00007 0.00025 0.00126 0.00118 0.00118 0.00107 0.00099 0.00099 0.00008 -0.00006 0.00023 0.00009 0.00137 0.00130 0.00131 0.00121 0.00114 0.00115 -0.00146 -0.00148 -0.00153 -0.00138 -0.00140 -0.00146 -0.00141 -0.00143 -0.00149 -0.00058 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0.00014 -0.00018 -0.00022 -0.00055 -0.00032 -0.00028 -0.00051 -0.00028 -0.00023 0.00045 0.00059 0.00041 0.00055 -0.00033 -0.00028 0.00031 0.00035 0.00326 0.00319 0.00315 0.00261 0.00254 0.00250 -0.00023 -0.00039 0.00038 0.00022 0.00349 0.00336 0.00340 0.00287 0.00274 0.00278 -0.00180 -0.00206 -0.00204 -0.00183 -0.00208 -0.00207 -0.00201 -0.00226 -0.00224 -0.00111 -0.00117 -0.00100 -0.00115 -0.00122 -0.00105 -0.00120 -0.00126 -0.00109 -0.00105 -0.00110 -0.00094 -0.00116 -0.00120 -0.00105 -0.00108 -0.00112 -0.00097 3.58281 3.58278 2.38395 2.38396 2.41516 2.41509 2.63846 2.79210 2.75878 2.63861 2.79210 2.75873 2.59019 2.76907 1.93753 2.59022 2.76908 1.93753 2.94007 2.08388 2.08144 2.08142 2.08384 2.89070 2.08932 2.08963 2.89071 2.08964 2.08931 2.07879 2.07741 2.07880 2.07741 2.14261 2.03714 2.10303 2.14254 2.03722 2.10303 2.11947 2.06766 2.09561 2.11944 2.06764 2.09565 1.99682 1.99686 1.94702 1.89634 1.84772 1.91753 1.92811 1.92595 1.94680 1.84789 1.89626 1.92810 1.91758 1.92604 2.09091 2.20185 1.99043 2.09083 2.20181 1.99055 1.97056 1.91760 1.87412 1.91467 1.89697 1.88767 1.97060 1.87412 1.91757 1.89691 1.91470 1.88768 1.92074 1.83938 1.84237 1.94815 1.96422 1.94173 1.92078 1.83940 1.84237 1.94814 1.96419 1.94171 0.03095 -3.14091 -1.27346 0.84300 2.91159 1.89951 -2.26722 -0.19863 -3.08935 0.05070 0.02270 -3.12043 0.03098 -3.14043 -1.27528 2.90980 0.84105 1.89723 -0.20088 -2.26963 -3.08960 0.05050 0.02289 -3.12020 -0.01600 3.12725 -3.12582 0.01743 -1.97499 2.16475 0.11563 1.13433 -1.00911 -3.05823 -0.01612 3.12708 -3.12553 0.01767 -1.97389 0.11668 2.16580 1.13501 -3.05760 -1.00849 -2.74848 -0.69820 1.43082 1.43061 -2.80230 -0.67328 -0.69827 1.35200 -2.80216 -1.11543 3.13185 0.93410 1.02965 -1.00626 3.07918 3.09034 1.05443 -1.14332 -1.11547 3.13177 0.93408 3.09031 1.05436 -1.14333 1.02963 -1.00632 3.07918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.009437 0.002482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.551863e-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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 17 17 17 18 18 18 19 19 20 20 19 20 15 16 11 12 11 13 15 12 14 16 15 17 29 16 18 30 14 21 22 23 24 19 25 26 20 27 28 31 32 33 34 1.8959 1.8958 1.2616 1.2616 1.2781 1.2781 1.3961 1.4774 1.4599 1.3961 1.4774 1.4599 1.3707 1.4653 1.0253 1.3707 1.4653 1.0253 1.5559 1.1027 1.1015 1.1014 1.1027 1.5296 1.1056 1.1058 1.5296 1.1058 1.1056 1.1001 1.0993 1.1001 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 11 13 12 12 14 15 15 17 16 16 18 5 6 7 7 7 14 14 21 8 8 8 13 13 23 3 3 7 4 4 8 9 9 9 19 19 25 10 10 10 20 20 27 1 1 1 17 17 31 2 2 2 18 18 33 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 15 15 14 16 16 17 29 29 18 30 30 7 8 14 21 22 21 22 22 13 23 24 23 24 24 7 9 9 8 10 10 19 25 26 25 26 26 20 27 28 27 28 28 17 31 32 31 32 32 18 33 34 33 34 34 122.7614 116.7191 120.4964 122.7552 116.7262 120.4965 121.4468 118.4702 120.059 121.4457 118.4672 120.0624 114.3977 114.4075 111.5694 108.6499 105.8663 109.8558 110.4778 110.3435 111.5488 105.8827 108.6403 110.477 109.8579 110.3566 119.7937 126.1627 114.0435 119.7873 126.1662 114.0464 112.9083 109.8749 107.3681 109.6947 108.6977 108.157 112.9112 107.3667 109.8725 108.6958 109.6959 108.1588 110.0496 105.3846 105.5537 111.6247 112.5451 111.2553 110.052 105.3865 105.5536 111.6234 112.544 111.254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 11 11 11 15 15 15 11 11 13 13 14 16 12 12 12 16 16 16 12 12 14 14 17 17 29 29 15 15 15 29 29 29 18 18 30 30 16 16 16 30 30 30 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 11 11 13 13 13 13 13 13 15 15 15 15 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 5 14 21 22 14 21 22 3 9 3 9 6 6 13 23 24 13 23 24 4 10 4 10 3 7 3 7 19 25 26 19 25 26 4 8 4 8 20 27 28 20 27 28 8 23 24 8 23 24 8 23 24 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 1.769 -179.973 -72.8811 48.3768 166.8909 108.9248 -129.8173 -11.3032 -177.0096 2.9045 1.2902 -178.7956 1.7855 -179.9207 -73.0364 166.7379 48.2047 108.7322 -11.4935 -130.0268 -177.0468 2.8594 1.288 -178.8058 -0.8978 179.1945 -179.1138 0.9785 -113.3452 123.8484 6.4448 64.8428 -57.9636 -175.3672 -0.91 179.1909 -179.1012 0.9996 -113.2958 6.4926 123.8961 64.8669 -175.3446 -57.9411 -157.373 -39.8862 82.0968 82.0727 -160.4405 -38.4575 -39.8931 77.5937 -160.4233 -63.8459 179.5086 53.5775 59.0609 -57.5847 176.4843 177.1321 60.4865 -65.4445 -63.8513 179.5002 53.5729 177.128 60.4794 -65.4478 59.0551 -57.5934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 315.02939999999984 AuxInfo=1/0/N:19,20,17,18,13,14,15,16,1,2,9,10,11,12,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:34ClClO1O1O1O1NNNNN2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s7;s8s13;s3s7s9;s4s8s10;s9;s10;s1s17;s2s18;s13;s13;s14;s14;s17;s17;s18;s18;s9;s10;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.243364 0.000000 4.707174 7.929943 0.000000 7.924535 4.707244 4.090287 0.000000 6.038731 8.509463 4.601427 6.022163 0.000000 8.504797 6.038717 6.022017 4.601576 3.691329 0.000000 4.981408 7.809748 2.319278 4.538851 2.285678 4.355265 0.000000 7.823854 4.964719 4.554433 2.317581 4.370973 2.286146 3.741602 0.000000 3.117304 9.806694 2.298953 6.068564 3.979176 6.643415 2.381473 5.866924 0.000000 9.800499 3.117312 6.069907 2.299044 6.644680 3.979204 5.849591 2.363695 7.831526 0.000000 4.947846 8.842504 3.657646 5.852183 1.235640 4.506185 1.500646 4.621029 2.750259 6.890621 0.000000 8.837191 4.947756 5.852537 3.657724 4.506867 1.235720 4.603635 1.491168 6.889824 2.750205 5.118932 0.000000 6.239421 6.414285 2.837638 3.500279 2.684759 3.334768 1.437753 2.470816 3.725648 4.503524 2.533686 3.346903 0.000000 6.410134 6.239343 3.498263 2.837743 3.332870 2.684752 2.452073 1.457540 4.500221 3.725654 3.344140 2.533659 1.519451 0.000000 4.155888 8.423425 1.235283 4.737613 3.570135 5.618925 1.414055 4.598741 1.393136 6.474854 2.509446 5.705651 2.494892 3.320264 0.000000 8.417881 4.155795 4.738220 1.235443 5.619520 3.570210 4.581476 1.403647 6.474086 1.393014 5.705743 2.509416 3.323134 2.495022 5.129579 0.000000 2.729399 10.710455 2.816941 6.799708 5.420343 7.981859 3.736134 6.986869 1.445229 8.774824 4.187916 8.131774 4.972417 5.665940 2.482475 7.404369 0.000000 10.704114 2.729277 6.801571 2.817106 7.983370 5.420342 6.970436 3.720098 8.775326 1.445211 8.132935 4.187830 5.669235 4.972487 7.405605 2.482421 9.570798 0.000000 1.780900 11.306130 3.486862 7.012076 6.162788 8.415875 4.522410 7.334681 2.466614 9.080556 4.969936 8.535224 5.678501 6.006231 3.319621 7.692925 1.519405 9.828858 0.000000 11.304032 1.780852 7.016270 3.486938 8.419115 6.162804 7.320172 4.507576 9.084610 2.466642 8.538817 4.969866 6.009884 5.678488 7.696862 3.319555 9.832854 1.519405 10.268480 0.000000 7.032826 6.245608 3.795434 4.170413 2.375315 2.934607 2.090072 2.730406 4.426238 4.675652 2.660235 3.129123 1.096269 2.175555 3.334461 3.727499 5.747843 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5.528316 3.584610 4.995144 1.278111 4.640753 1.396137 6.876071 2.647079 5.404063 0.000000 6.658455 7.112989 2.842211 3.817643 2.724878 3.099747 1.477409 2.508400 3.746479 4.637238 2.522705 3.216389 0.000000 7.114705 6.658394 3.820718 2.842152 3.097385 2.725036 2.508694 1.477424 4.638574 3.746567 3.215439 2.522700 1.555865 0.000000 4.490738 8.692734 1.261567 4.786024 3.570608 5.648550 1.459886 4.626536 1.370663 6.334633 2.431670 5.625524 2.550125 3.555572 0.000000 8.693557 4.490569 4.787240 1.261557 5.646184 3.570879 4.625184 1.459947 6.334473 1.370661 5.623775 2.431870 3.553705 2.550193 5.131645 0.000000 2.814679 10.712062 2.888896 6.633103 5.382265 8.117098 3.758405 6.979840 1.465300 8.468351 4.104446 8.064808 5.017942 5.891993 2.474156 7.259760 0.000000 10.712308 2.814695 6.633318 2.888941 8.114791 5.382587 6.978121 3.758495 8.467538 1.465314 8.062868 4.104753 5.889959 5.018015 7.259033 2.474153 9.173058 0.000000 1.895861 11.345076 3.919098 6.865319 6.100894 8.968736 4.672576 7.592417 2.496349 8.946616 4.874327 8.809379 5.932441 6.492519 3.516166 7.696651 1.529618 9.514544 0.000000 11.344618 1.895831 6.864503 3.918575 8.965883 6.100890 7.590031 4.672462 8.945081 2.496404 8.806856 4.874473 6.489796 5.932192 7.695090 3.515835 9.513763 1.529621 9.963799 0.000000 7.333817 7.405432 3.677988 4.707236 2.581437 2.656103 2.107313 2.947369 4.392789 5.133028 2.743237 3.188238 1.102743 2.191406 3.311636 4.219246 5.714602 6.487637 6.744452 7.047235 0.000000 6.943481 6.483431 2.313085 3.628137 3.771132 3.481880 2.070203 2.635671 3.888743 4.323251 3.368220 3.338096 1.101459 2.198408 2.537421 3.368947 4.941057 5.459379 5.931895 5.833695 1.809359 0.000000 6.485676 6.944428 3.633347 2.313987 3.478340 3.771024 2.636027 2.070423 4.325525 3.889309 3.336407 3.368188 2.198389 1.101447 3.372124 2.538122 5.462887 4.941747 5.837706 5.932845 3.085454 2.661702 0.000000 7.408240 7.333648 4.709965 3.679746 2.653643 2.579438 2.947898 2.107173 5.134644 4.393408 3.187648 2.742010 2.191402 1.102702 4.221135 3.312682 6.489908 5.715650 7.050820 6.744691 2.404098 3.085421 1.809458 0.000000 2.977050 11.569956 3.677506 7.662027 5.804044 8.768671 4.386850 7.832736 2.114496 9.409105 4.550336 8.831660 5.690438 6.708000 3.215195 8.216473 1.105637 10.162684 2.168425 10.452834 6.238228 5.639474 6.382987 7.236153 0.000000 3.796908 10.070823 2.405827 6.337680 5.888129 8.047106 3.961021 6.810562 2.082587 8.068341 4.633076 7.881207 4.990454 5.909948 2.516155 6.955743 1.105768 8.677512 2.155667 8.865331 5.740076 4.672319 5.500495 6.658100 1.790844 0.000000 10.070828 3.796895 6.337572 2.405931 8.044423 5.888442 6.808361 3.961088 8.067130 2.082580 7.878816 4.633344 5.907445 4.990509 6.954621 2.516166 8.677219 1.105768 8.865855 2.155645 6.655562 5.496100 4.673041 5.741540 9.711946 8.195891 0.000000 11.570498 2.977046 7.662541 3.677940 8.766945 5.804604 7.831504 4.387085 9.408612 2.114475 8.830229 4.550775 6.706555 5.690734 8.216119 3.215426 10.162918 1.105634 10.453836 2.168439 7.234782 6.380076 5.639917 6.239721 11.163165 9.712411 1.790861 0.000000 2.967883 10.629290 3.235042 6.296676 3.413230 6.901763 2.492011 6.108104 1.025290 8.037524 2.183482 7.092740 3.967391 4.762247 2.066345 6.737745 2.168723 8.998026 2.887307 9.596121 4.477973 4.364104 4.489040 5.043267 2.536635 3.016517 8.612590 9.879548 0.000000 10.630400 2.968336 6.298464 3.235035 6.900241 3.413474 6.107812 2.492059 8.038062 1.025297 7.091928 2.183720 4.761724 3.967451 6.738486 2.066317 8.999282 2.168778 9.598001 2.887587 5.042310 4.488263 4.364477 4.477935 9.880452 8.614273 3.016531 2.536536 8.442699 0.000000 2.431259 11.968575 4.633021 7.648434 7.175238 9.946219 5.677047 8.517923 3.450371 9.725199 5.934446 9.740872 6.895264 7.489600 4.423561 8.525309 2.188628 10.189588 1.100064 10.537863 7.712064 6.790370 6.819720 8.099317 2.512619 2.515819 9.501187 11.150575 3.895136 10.408667 0.000000 2.433205 10.694547 3.768930 6.035210 5.999276 8.570027 4.524492 7.000597 2.753766 8.214469 4.842105 8.290842 5.647716 5.973868 3.460986 6.965302 2.199471 8.703662 1.099318 9.226831 6.568275 5.645160 5.189456 6.569239 3.102244 2.561207 7.990219 9.607461 3.182556 8.932725 1.815339 0.000000 11.967665 2.431258 7.647033 4.632503 9.943194 7.175293 8.515168 5.676931 9.723154 3.450402 9.738045 5.934629 7.486603 6.894993 8.523256 4.423245 10.188240 2.188613 10.537289 1.100063 8.095569 6.815199 6.791243 7.712547 11.149057 9.500019 2.515726 2.512671 10.406329 3.895389 11.039787 9.757964 0.000000 10.693703 2.433176 6.033832 3.767954 8.566561 5.998922 6.997628 4.524146 8.212495 2.753780 8.287752 4.842012 5.970470 5.647149 6.963200 3.460370 8.702515 2.199459 9.226494 1.099318 6.564573 5.184817 5.646275 6.567907 9.606096 7.989377 2.561187 3.102241 8.930407 3.182854 9.758256 8.556432 1.815324 0.000000 0.4424847 0.0946286 0.0846523 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 61186 LenC2= 9639 LenP2D= 29635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1860.84284360404 -1860.74160634793 0.101237256110 -1860.45479481228 0.286811535648 -1856.89400117991 3.560793632367 -1856.89429460335 -0.000293423435 -1856.52643177618 0.367862827169 -1857.30999526189 -0.783563485707 -1829.28332932725 28.026665934638 -1856.48440399660 -27.201074669354 -1861.17913928822 -4.694735291623 -1861.27440781805 -0.095268529829 -1861.27953707158 -0.005129253526 -1861.34727329382 -0.067736222240 -1861.35461837813 -0.007345084309 -1861.35637349237 -0.001755114243 -1861.35655427169 -0.000180779321 -1861.35656840557 -0.000014133874 -1861.35658260867 -0.000014203104 -1861.35658455505 -0.000001946383 -1861.35658528946 -0.000000734402 -1861.35658553741 -0.000000247952 -1861.35658554377 -0.000000006358 -1861.35658554533 -0.000000001568 -1861.35658554569 -0.000000000351 -1861.35658554580 -0.000000000116 -1861.35658554578 0.000000000019 -1861.35658555 26 1.855757734092e+03 -8.007894328439e+03 2.481812649887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17068874e-02 -9.95748696e-01 3.02482695e-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 33 34 17 17 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019502712 0.028704268 -0.021081013 0.019568983 0.028771974 0.020976325 0.024501106 -0.034288440 0.000859309 -0.025156300 -0.033718275 -0.000655319 0.014684027 0.022770099 0.000109810 -0.016537061 0.021691441 -0.000050526 -0.013254219 0.032114523 0.001208801 -0.008930721 0.037200899 -0.000980417 0.016404214 0.013292982 0.004501446 -0.014831239 0.011523812 -0.004475397 -0.011943562 -0.038764466 0.000675949 0.018230993 -0.038270348 -0.000595899 0.013249802 -0.009228795 0.016447216 -0.003408848 -0.009543819 -0.017528187 -0.042344584 0.015916157 -0.001500197 0.048639348 0.012717411 0.001391689 -0.000565757 -0.001771231 0.003637528 0.000575012 -0.001550441 -0.003650066 0.013788693 -0.029022504 0.011556936 -0.013764123 -0.029092976 -0.011489987 -0.002728826 0.009235885 -0.000581199 -0.000653632 -0.006369245 -0.000209017 0.000968633 -0.006226179 0.000555126 0.002980635 0.009061082 0.000852346 -0.006877805 -0.000608761 0.001986051 0.003274735 -0.005722646 0.000973322 -0.003282479 -0.005758049 -0.000964202 0.006942283 -0.000662595 -0.002013829 0.002609878 0.009229781 -0.001423940 -0.002609986 0.009268084 0.001411907 -0.003292349 -0.004404430 0.000855561 0.004414980 -0.001049470 -0.000430749 0.003298781 -0.004406641 -0.000838613 -0.004447900 -0.001039085 0.000469238 0.048639348 0.015312914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1861.38225229483 -1861.38348623732 -0.001233942489 -1861.38315992517 0.000326312158 -1861.38349470858 -0.000334783417 -1861.38351557212 -0.000020863532 -1861.38345353870 0.000062033419 -1861.38345177685 0.000001761841 -1861.38345391145 -0.000002134599 -1861.38345377533 0.000000136121 -1861.38345394153 -0.000000166195 -1861.38345395242 -0.000000010891 -1861.38345395344 -0.000000001020 -1861.38345395354 -0.000000000100 -1861.38345395349 0.000000000042 -1861.38345395354 -0.000000000041 -1861.38345395 15 1.854815854650e+03 -7.942312842424e+03 2.449382737549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702367 -100.702366 -18.814410 -18.814404 -18.770639 -18.770631 -14.144191 -14.144182 -14.100822 -14.100812 -14.054119 -14.054105 -10.063102 -10.063093 -9.976471 -9.976468 -9.969675 -9.969666 -9.964909 -9.964840 -9.181025 -9.181024 -7.006692 -7.006692 -6.993369 -6.993368 -6.992885 -6.992884 -1.079235 -1.078645 -0.997942 -0.997482 -0.907101 -0.903026 -0.878459 -0.874976 -0.786221 -0.785126 -0.747787 -0.703610 -0.700285 -0.684900 -0.647666 -0.629139 -0.590454 -0.576717 -0.558567 -0.555102 -0.520099 -0.506088 -0.486375 -0.475415 -0.469588 -0.465073 -0.449713 -0.443681 -0.429311 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0.666246 0.683942 0.694948 0.707257 0.710875 0.716367 0.723602 0.733065 0.768134 0.776181 0.787614 0.790479 0.793476 0.817627 0.823009 0.839182 0.865288 0.871507 0.885320 0.891977 0.897998 0.917057 0.927473 0.937692 0.948381 0.978371 1.014430 1.019632 1.035432 1.045412 1.051826 1.064090 1.086814 1.092444 1.094623 1.115835 1.130268 1.136634 1.166286 1.179142 1.216975 1.266977 1.267275 1.289345 1.363185 1.387868 1.392867 1.505103 1.616697 1.649043 1.672357 1.692714 5.888281 5.888332 5.898366 5.898436 5.910374 5.910408 8.627455 8.627715 22.321360 22.341379 22.455019 22.460390 22.492557 22.574574 22.575105 22.598290 31.273975 31.295521 31.426352 31.433820 31.451053 31.461833 41.470134 41.477724 41.508091 41.524503 217.498107 217.498417 137.017152 137.017152 29.116542 29.116548 29.117579 29.117609 22.048782 22.048959 22.043940 22.044002 22.045350 22.045372 15.959421 15.959711 15.957986 15.957986 15.958338 15.958347 15.958378 15.956258 21.398296 21.398296 20.479900 20.479899 20.497104 20.497104 20.497863 20.497863 2.450697 2.461856 2.414618 2.421565 2.382885 2.396190 1.999199 2.048737 2.319391 2.382421 1.792849 2.081203 2.190836 2.186861 2.129371 1.885930 1.752092 1.718532 1.552780 1.525600 1.449595 1.780355 1.648988 1.893805 1.603234 1.689021 1.429219 1.531924 1.537391 1.496436 1.480787 1.478396 1.469936 1.527440 1.654700 2.248708 1.801423 1.861283 1.543301 1.551853 2.071333 1.967115 1.427079 1.640178 1.772024 2.157460 2.323222 2.322514 2.311312 2.311593 2.193970 2.424506 2.405778 2.003876 1.985484 2.565120 2.562217 2.534857 2.499575 2.424707 2.425317 2.365473 2.392073 2.330151 1.851281 2.145806 2.606022 1.684659 1.387499 1.174076 1.203374 1.655220 1.507195 2.077866 1.380944 2.244809 2.012796 1.320490 1.572187 1.486387 1.590542 1.303438 1.435274 1.553748 1.455063 1.516657 1.999400 1.683739 2.123139 1.214497 1.685799 1.636554 1.449142 1.458637 1.671026 1.467768 1.470980 1.503093 1.757078 1.903676 1.961472 1.602320 2.669751 2.402761 2.175702 2.159828 2.362650 2.398260 2.118935 2.336759 2.695275 1.821539 2.109295 2.237751 1.820052 2.252747 2.169203 2.193977 3.282557 3.063039 2.401801 1.962720 2.739677 2.338015 2.347600 2.358973 2.542635 2.737294 2.469112 2.646818 2.942291 2.253551 2.109467 2.206128 2.477596 2.472126 2.431920 3.000432 3.085881 2.807107 2.711977 2.685865 2.740905 2.801827 2.630578 2.691032 2.958979 2.861649 2.857158 3.006966 2.875709 2.911314 2.667650 2.859317 2.757027 2.844646 2.702617 3.030353 3.094476 2.851031 2.817641 2.800698 3.056863 2.987610 2.898200 2.796941 2.974337 2.811270 2.673571 2.672105 2.714511 2.741198 3.047215 2.639788 2.944218 3.188847 3.040702 2.985156 2.902835 3.483702 3.985950 3.701475 3.752699 3.679777 5.111258 5.042379 5.117958 4.884285 16.521251 16.521265 16.540358 16.540563 16.545775 16.545641 34.751220 34.751386 57.397528 57.396174 57.408869 57.408147 57.410114 57.380761 57.381082 57.383140 80.088316 80.082672 80.062896 80.067057 80.075075 80.074903 105.845784 105.844308 105.846553 105.844680 561.687544 561.687887 1.854815854650D+03 PT15815.900S 2017-07-22T21:15:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl O O O O N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.016034 -0.016142 -0.240027 -0.240534 -0.167681 -0.168487 -0.184890 -0.185515 -0.383742 -0.385053 0.078505 0.075226 -0.416920 -0.410188 0.317979 0.318207 -0.364379 -0.364709 -0.594546 -0.594541 0.275548 0.287039 0.285968 0.274916 0.244673 0.261122 0.260863 0.244557 0.341438 0.341036 0.270919 0.292379 0.270807 0.292204 0.00000 -18.77063 -14.14419 -14.14418 -14.10082 -14.10081 -14.05412 -14.05411 -10.06310 -10.06309 -9.97647 -9.97647 -9.96967 -9.96967 -9.96491 -9.96484 -9.18102 -9.18102 -7.00669 -7.00669 -6.99337 -6.99337 -6.99288 -6.99288 -1.07924 -1.07864 -0.99794 -0.99748 -0.90710 -0.90303 -0.87846 -0.87498 -0.78622 -0.78513 -0.74779 -0.70361 -0.70029 -0.68490 -0.64767 -0.62914 -0.59045 -0.57672 -0.55857 -0.55510 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-0.17817 -0.22616 0.30854 0.35711 0.17976 0.09758 -0.01434 -0.04362 0.00257 -0.12441 -0.12489 0.07566 -0.06611 0.02181 0.01563 0.01353 -0.01485 -0.03991 -0.03074 -0.09596 -0.09601 0.02158 0.07941 0.07938 -0.00775 -0.02253 -0.01742 -0.02096 -0.01787 0.01439 0.01849 -0.00065 0.00036 0.00556 0.00600 0.00407 -0.00435 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22404 0.97393 1.01258 1.08121 0.93042 1.79453 1.79589 1.79693 0.22843 0.22822 0.22827 0.81373 0.83192 0.84370 0.81833 0.83999 0.87678 0.74383 1.22404 0.97393 1.01258 1.08121 0.93042 1.79453 1.79589 1.79695 0.22843 0.22822 0.22827 0.81361 0.83182 0.84391 0.81813 0.83981 0.87714 1.13253 0.85918 0.97462 0.85568 1.19679 1.12968 1.05292 0.37401 0.33463 0.35789 1.13253 0.85918 0.97462 0.85567 1.19662 1.12982 1.05295 0.37384 0.33450 0.35814 1.13273 0.85886 0.99181 0.93336 1.29437 0.97840 1.02094 0.40625 0.24952 0.36212 1.13273 0.85886 0.99182 0.93334 1.29454 0.97837 1.02074 0.40638 0.24939 0.36216 1.15944 0.83072 0.84847 0.71750 0.95973 0.96861 1.08230 0.12825 0.12235 0.34851 1.15944 0.83072 0.84846 0.71757 0.95973 0.96833 1.08252 0.12827 0.12192 0.34897 1.15909 0.83124 0.82224 0.69807 0.96729 1.01969 1.14356 0.10877 0.21049 0.40840 1.15909 0.83124 0.82224 0.69809 0.96729 1.01940 1.14383 0.10878 0.21001 0.40886 1.16043 0.82968 0.95528 0.85010 1.07199 0.83831 0.79198 0.21616 0.03635 0.21000 1.16043 0.82968 0.95528 0.85010 1.07194 0.83837 0.79192 0.21624 0.03612 0.21022 1.17427 0.81424 0.73382 0.64513 0.74147 1.00114 0.90774 0.03854 0.21166 0.11584 1.17427 0.81424 0.73382 0.64522 0.74146 1.00119 0.90770 0.03861 0.21176 0.11583 1.17448 0.81447 0.79752 0.09951 0.86464 0.82915 0.80315 0.06427 0.06664 0.13739 1.17448 0.81447 0.79751 0.09955 0.86467 0.82921 0.80304 0.06426 0.06651 0.13760 1.17428 0.81432 0.73294 0.61049 0.92714 0.82066 0.90199 0.15710 0.10940 0.08743 1.17428 0.81431 0.73294 0.61049 0.92727 0.82050 0.90200 0.15726 0.10937 0.08733 1.17448 0.81412 0.73689 0.76076 0.86178 0.86243 0.85761 0.19907 0.14913 0.13439 1.17448 0.81412 0.73689 0.76075 0.86167 0.86240 0.85777 0.19902 0.14925 0.13431 0.50474 0.20268 0.50248 0.23836 0.50249 0.23845 0.50473 0.20252 0.50992 0.23584 0.50307 0.23385 0.50308 0.23386 0.50992 0.23583 0.47664 0.16800 0.47664 0.16801 0.50888 0.22046 0.50833 0.21109 0.50889 0.22046 0.50833 0.21109 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 33 34 Cl Cl O O O O N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.062724 -0.062709 -0.267927 -0.267884 -0.228369 -0.228340 -0.165890 -0.165931 -0.368843 -0.368837 0.039729 0.039711 -0.383857 -0.384106 0.348774 0.348701 -0.335739 -0.335763 -0.550681 -0.550667 0.292582 0.259162 0.259055 0.292750 0.254242 0.263071 0.263063 0.254250 0.355354 0.355343 0.270658 0.280580 0.270657 0.280584 0.00000 -2.88160094e-04 -1.77971836e+00 8.17593953e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -4.5236 0.0021 4.5236 -129.3085 -136.2778 -136.4346 -0.0135 -18.5774 0.0039 4.6985 -2.2708 -2.4276 -0.0135 -18.5774 0.0039 0.0372 -23.5764 -0.0386 -0.0020 -56.8480 0.0644 0.0224 39.7485 0.0755 8.8279 -12781.6713 -2312.0916 -852.8714 -0.6869 -1226.6281 -0.7626 0.7298 -536.5860 0.7349 -2175.9023 -2258.9468 -520.9190 0.0488 -233.2246 -0.1132 0 -1861.383454 2.649E-9 3.331E-5 3.4931996,-1.6883068,-1.8048928,-0.0100699,-13.8118333,0.0029354 C01 [X(C8H14Cl2N6O4)] -0.0002882 -1.7797184 0.0008176 @ -0.000046080 0.000023873 -0.000029278 0.000049668 0.000026001 0.000030330 -0.000047931 0.000026574 -0.000026123 0.000047311 0.000014457 0.000024936 -0.000046213 0.000004482 -0.000017821 0.000044058 -0.000053071 -0.000015583 -0.000060288 -0.000099441 0.000007420 0.000057634 -0.000089460 -0.000008649 0.000001635 0.000008472 -0.000015262 -0.000006157 0.000016625 0.000028579 0.000030197 0.000093794 -0.000014007 -0.000012149 0.000089688 0.000034144 0.000094794 0.000035920 0.000013060 -0.000086791 0.000020544 0.000020337 0.000056143 -0.000052920 0.000027948 -0.000069191 0.000006532 -0.000038882 -0.000007981 0.000010072 0.000030876 0.000005228 0.000019045 -0.000029010 0.000039944 -0.000027260 0.000003492 -0.000046131 -0.000031302 -0.000002371 0.000008846 -0.000005766 0.000016412 -0.000012231 0.000002258 -0.000003993 0.000014106 0.000000801 0.000002936 -0.000011877 -0.000005091 -0.000032817 0.000001233 -0.000001555 0.000014773 -0.000005537 -0.000025724 0.000019316 0.000007531 -0.000026766 -0.000021105 -0.000002828 -0.000002107 -0.000014584 0.000003708 0.000014703 -0.000009082 -0.000002335 0.000010353 0.000004949 0.000015459 0.000005984 0.000008648 0.000002854 -0.000007457 0.000000373 -0.000013302 0.000005681 -0.000008205 -0.000003327 -0.000007940 -0.000001754 315.02939999999984 AuxInfo=1/0/N:19,20,17,18,13,14,15,16,1,2,9,10,11,12,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:34ClClO1O1O1O1NNNNN2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s7;s8s13;s3s7s9;s4s8s10;s9;s10;s1s17;s2s18;s13;s13;s14;s14;s17;s17;s18;s18;s9;s10;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000148719 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H14Cl2N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.02939999999984 0 1 AuxInfo=1/0/N:19,20,17,18,13,14,15,16,1,2,9,10,11,12,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:34ClClO1O1O1O1NNNNN2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s7;s8s13;s3s7s9;s4s8s10;s9;s10;s1s17;s2s18;s13;s13;s14;s14;s17;s17;s18;s18;s9;s10;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24569.inp" -scrdir="/scratch/" chk=000148719-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148719 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 35 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000048 0.086961 0.029495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.406924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.7307970010 244 560 244 85 85 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 34 34 34 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 0 0 315.02939999999984 AuxInfo=1/0/N:19,20,17,18,13,14,15,16,1,2,9,10,11,12,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:34ClClO1O1O1O1NNNNN2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s7;s8s13;s3s7s9;s4s8s10;s9;s10;s1s17;s2s18;s13;s13;s14;s14;s17;s17;s18;s18;s9;s10;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.682230 0.000000 5.280197 7.901068 0.000000 7.901278 5.279845 4.434063 0.000000 6.010628 9.571916 4.601370 5.753813 0.000000 9.573955 6.010773 5.756891 4.601569 4.377200 0.000000 5.251769 8.403623 2.356495 4.533744 2.248686 4.465048 0.000000 8.405084 5.251832 4.536350 2.356464 4.463171 2.248887 3.773562 0.000000 3.230595 10.023371 2.347549 5.851697 3.923957 6.819711 2.374981 5.845864 0.000000 10.024188 3.230754 5.852956 2.347574 6.817717 3.924260 5.844882 2.375071 7.590774 0.000000 4.927851 9.582514 3.584482 5.525562 1.278083 4.996148 1.396072 4.639913 2.646797 6.874678 0.000000 9.584159 4.928170 5.528316 3.584609 4.995144 1.278111 4.640752 1.396137 6.876071 2.647079 5.404062 0.000000 6.658455 7.112989 2.842212 3.817644 2.724878 3.099746 1.477409 2.508400 3.746479 4.637238 2.522704 3.216389 0.000000 7.114704 6.658395 3.820718 2.842152 3.097385 2.725036 2.508694 1.477424 4.638574 3.746568 3.215438 2.522701 1.555865 0.000000 4.490737 8.692734 1.261568 4.786025 3.570608 5.648549 1.459886 4.626536 1.370663 6.334634 2.431670 5.625524 2.550126 3.555572 0.000000 8.693556 4.490570 4.787241 1.261556 5.646184 3.570879 4.625183 1.459947 6.334473 1.370662 5.623774 2.431869 3.553705 2.550193 5.131645 0.000000 2.814679 10.712062 2.888895 6.633103 5.382265 8.117097 3.758405 6.979839 1.465300 8.468351 4.104446 8.064807 5.017941 5.891992 2.474155 7.259759 0.000000 10.712308 2.814695 6.633318 2.888941 8.114791 5.382587 6.978121 3.758495 8.467538 1.465314 8.062868 4.104753 5.889959 5.018016 7.259033 2.474154 9.173058 0.000000 1.895862 11.345076 3.919097 6.865319 6.100894 8.968735 4.672576 7.592417 2.496349 8.946616 4.874328 8.809379 5.932441 6.492519 3.516165 7.696651 1.529618 9.514544 0.000000 11.344618 1.895832 6.864503 3.918575 8.965883 6.100890 7.590031 4.672463 8.945082 2.496404 8.806856 4.874473 6.489797 5.932193 7.695090 3.515836 9.513762 1.529621 9.963799 0.000000 7.333817 7.405432 3.677989 4.707235 2.581437 2.656103 2.107313 2.947369 4.392789 5.133028 2.743237 3.188238 1.102743 2.191406 3.311636 4.219246 5.714601 6.487637 6.744451 7.047235 0.000000 6.943481 6.483431 2.313085 3.628137 3.771132 3.481880 2.070203 2.635671 3.888743 4.323251 3.368220 3.338095 1.101459 2.198408 2.537421 3.368947 4.941056 5.459379 5.931894 5.833695 1.809359 0.000000 6.485676 6.944428 3.633348 2.313987 3.478340 3.771024 2.636026 2.070423 4.325525 3.889309 3.336407 3.368188 2.198390 1.101447 3.372124 2.538122 5.462887 4.941747 5.837706 5.932845 3.085455 2.661702 0.000000 7.408240 7.333648 4.709966 3.679745 2.653643 2.579437 2.947897 2.107172 5.134644 4.393407 3.187647 2.742010 2.191402 1.102702 4.221135 3.312681 6.489907 5.715650 7.050820 6.744691 2.404098 3.085420 1.809458 0.000000 2.977049 11.569957 3.677506 7.662027 5.804044 8.768670 4.386851 7.832736 2.114496 9.409105 4.550337 8.831660 5.690438 6.708000 3.215195 8.216473 1.105637 10.162684 2.168424 10.452834 6.238228 5.639474 6.382987 7.236154 0.000000 3.796908 10.070823 2.405826 6.337680 5.888129 8.047105 3.961021 6.810561 2.082587 8.068341 4.633076 7.881206 4.990454 5.909948 2.516155 6.955743 1.105768 8.677512 2.155667 8.865331 5.740075 4.672319 5.500495 6.658100 1.790844 0.000000 10.070828 3.796895 6.337572 2.405932 8.044423 5.888441 6.808361 3.961089 8.067130 2.082580 7.878816 4.633344 5.907445 4.990510 6.954621 2.516166 8.677219 1.105768 8.865855 2.155644 6.655562 5.496100 4.673041 5.741540 9.711946 8.195891 0.000000 11.570498 2.977047 7.662541 3.677939 8.766945 5.804605 7.831504 4.387085 9.408612 2.114475 8.830228 4.550775 6.706556 5.690735 8.216120 3.215426 10.162917 1.105634 10.453836 2.168439 7.234783 6.380076 5.639917 6.239721 11.163165 9.712411 1.790860 0.000000 2.967883 10.629291 3.235042 6.296676 3.413230 6.901762 2.492011 6.108103 1.025290 8.037524 2.183482 7.092740 3.967391 4.762247 2.066345 6.737744 2.168723 8.998026 2.887308 9.596121 4.477973 4.364104 4.489039 5.043267 2.536635 3.016517 8.612590 9.879548 0.000000 10.630400 2.968336 6.298464 3.235036 6.900241 3.413474 6.107812 2.492059 8.038063 1.025298 7.091927 2.183720 4.761724 3.967452 6.738486 2.066318 8.999281 2.168778 9.598001 2.887587 5.042310 4.488264 4.364477 4.477934 9.880452 8.614273 3.016531 2.536537 8.442699 0.000000 2.431259 11.968576 4.633021 7.648435 7.175238 9.946219 5.677048 8.517924 3.450371 9.725199 5.934446 9.740872 6.895265 7.489600 4.423561 8.525309 2.188628 10.189588 1.100064 10.537863 7.712064 6.790370 6.819720 8.099318 2.512618 2.515820 9.501188 11.150575 3.895137 10.408668 0.000000 2.433205 10.694547 3.768930 6.035210 5.999276 8.570026 4.524492 7.000597 2.753765 8.214469 4.842106 8.290842 5.647716 5.973867 3.460986 6.965301 2.199471 8.703662 1.099318 9.226831 6.568275 5.645159 5.189455 6.569239 3.102243 2.561207 7.990218 9.607460 3.182556 8.932725 1.815340 0.000000 11.967665 2.431259 7.647033 4.632503 9.943193 7.175293 8.515168 5.676931 9.723154 3.450402 9.738044 5.934629 7.486603 6.894994 8.523256 4.423245 10.188240 2.188613 10.537289 1.100063 8.095569 6.815198 6.791243 7.712547 11.149057 9.500019 2.515726 2.512671 10.406329 3.895389 11.039788 9.757963 0.000000 10.693703 2.433177 6.033832 3.767954 8.566560 5.998922 6.997628 4.524145 8.212495 2.753779 8.287751 4.842011 5.970469 5.647149 6.963200 3.460370 8.702514 2.199458 9.226493 1.099318 6.564572 5.184817 5.646274 6.567906 9.606095 7.989376 2.561186 3.102241 8.930406 3.182854 9.758256 8.556431 1.815324 0.000000 C8H14Cl2N6O4 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 0 0 315.02939999999984 AuxInfo=1/0/N:19,20,17,18,13,14,15,16,1,2,9,10,11,12,7,8,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:34ClClO1O1O1O1NNNNN2N2CCC3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;;;s5s7;s6s8;s7;s8s13;s3s7s9;s4s8s10;s9;s10;s1s17;s2s18;s13;s13;s14;s14;s17;s17;s18;s18;s9;s10;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4424847 0.0946286 0.0846523 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= 12246 NPrTT= 61186 LenC2= 9639 LenP2D= 29635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1860.86885108358 -1860.87341278000 -0.004561696421 -1861.05045636844 -0.177043588439 -1859.58237268061 1.468083687834 -1861.24985213269 -1.667479452083 -1861.28570723372 -0.035855101026 -1861.37771918967 -0.092011955956 -1861.38122456171 -0.003505372040 -1861.38331067499 -0.002086113278 -1861.38336298294 -0.000052307952 -1861.38336833393 -0.000005350986 -1861.38347672731 -0.000108393378 -1861.38347293595 0.000003791359 -1861.38347715036 -0.000004214409 -1861.38347712583 0.000000024529 -1861.38347718610 -0.000000060269 -1861.38347719124 -0.000000005145 -1861.38347719231 -0.000000001068 -1861.38347719234 -0.000000000029 -1861.38347719232 0.000000000015 -1861.38347719 20 1.854815571073e+03 -7.942312387987e+03 2.449382542720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084235. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.44D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 5.99D+02 5.63D+00. 102 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.72D+00 1.83D-01. 102 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.96D-03 4.23D-03. 79 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.53D-07 4.28D-05. 14 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.11D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.85D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.827 -0.012 177.148 18.188 -0.007 115.933 327.298 -0.031 402.301 64.017 -0.032 211.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2385.800S 2017-07-22T21:25:17.000+02:00 -100.70237 -100.70237 -18.81442 -18.81441 -18.77064 -18.77063 -14.14419 -14.14418 -14.10083 -14.10081 -14.05412 -14.05411 -10.06311 -10.06310 -9.97647 -9.97647 -9.96968 -9.96967 -9.96491 -9.96484 -9.18103 -9.18103 -7.00670 -7.00670 -6.99337 -6.99337 -6.99289 -6.99289 -1.07924 -1.07865 -0.99794 -0.99748 -0.90710 -0.90303 -0.87846 -0.87498 -0.78622 -0.78513 -0.74778 -0.70361 -0.70029 -0.68490 -0.64767 -0.62914 -0.59045 -0.57672 -0.55857 -0.55510 -0.52010 -0.50609 -0.48638 -0.47542 -0.46959 -0.46507 -0.44972 -0.44368 -0.42931 -0.42646 -0.42509 -0.41870 -0.41121 -0.39248 -0.39153 -0.38914 -0.38716 -0.38142 -0.37564 -0.36841 -0.36507 -0.36085 -0.34678 -0.34653 -0.34597 -0.28030 -0.27334 -0.27334 -0.26757 -0.26757 -0.26028 -0.25657 -0.25499 -0.24757 -0.24560 -0.21992 -0.21640 -0.13616 -0.13333 -0.04501 -0.04495 -0.02754 -0.02236 0.04792 0.05874 0.06435 0.07447 0.07793 0.07859 0.08489 0.08622 0.08944 0.09481 0.10165 0.10611 0.10954 0.13129 0.13455 0.13673 0.14024 0.14409 0.15612 0.15821 0.16307 0.16880 0.17298 0.18493 0.20651 0.21058 0.21083 0.21681 0.22580 0.23103 0.23714 0.23731 0.25552 0.25981 0.26859 0.27451 0.28840 0.28889 0.29662 0.31344 0.31926 0.32623 0.32625 0.33738 0.34847 0.36209 0.37092 0.37691 0.38463 0.39562 0.40781 0.41452 0.42546 0.43959 0.44712 0.47355 0.47418 0.47854 0.48165 0.51500 0.52272 0.53330 0.56222 0.57568 0.58497 0.58662 0.59275 0.60037 0.60241 0.61234 0.62116 0.64845 0.65172 0.66624 0.68396 0.69497 0.70727 0.71087 0.71636 0.72359 0.73308 0.76813 0.77619 0.78759 0.79048 0.79347 0.81763 0.82301 0.83919 0.86529 0.87150 0.88532 0.89199 0.89799 0.91705 0.92747 0.93769 0.94840 0.97838 1.01444 1.01963 1.03542 1.04541 1.05181 1.06409 1.08681 1.09245 1.09463 1.11583 1.13028 1.13664 1.16630 1.17915 1.21697 1.26698 1.26729 1.28935 1.36317 1.38786 1.39286 1.50509 1.61671 1.64906 1.67236 1.69272 5.88827 5.88833 5.89841 5.89848 5.91037 5.91041 8.62745 8.62771 22.32136 22.34138 22.45502 22.46040 22.49256 22.57458 22.57511 22.59829 31.27397 31.29552 31.42635 31.43382 31.45105 31.46183 41.47013 41.47772 41.50809 41.52451 217.49810 217.49841 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 33 34 Cl Cl O O O O N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.062715 -0.062700 -0.267927 -0.267885 -0.228367 -0.228339 -0.165740 -0.165780 -0.368857 -0.368852 0.039767 0.039750 -0.384023 -0.384269 0.348647 0.348575 -0.335695 -0.335718 -0.550700 -0.550686 0.292620 0.259220 0.259113 0.292788 0.254247 0.263056 0.263046 0.254255 0.355348 0.355337 0.270656 0.280585 0.270656 0.280590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O N N N N N N C C C C C C C C -0.062715 -0.062700 -0.267927 -0.267885 -0.228367 -0.228339 -0.165740 -0.165780 -0.013509 -0.013515 0.039767 0.039750 0.167817 0.167631 0.348647 0.348575 0.181607 0.181584 0.000541 0.000559 0.00000 3.76948835e-04 -1.77981722e+00 9.47631533e-04 2.05826948e+02 -1.15731531e-02 1.77148407e+02 1.81878515e+01 -6.70028011e-03 1.15933103e+02 -4.8265 -3.8156 0.0022 0.0023 0.0029 4.9927 6.3120 8.4866 21.5967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.1525 5.4097 21.4807 24.5259 45.6658 47.6282 56.7228 59.5492 76.7695 100.6382 102.0768 139.5382 145.5654 172.3271 172.5535 235.3381 236.8088 249.7779 262.8900 295.1641 318.9894 339.6417 341.0752 379.2588 415.1048 452.2321 455.5586 456.9262 474.1367 501.5435 554.2186 600.7075 601.2292 702.0084 703.3508 714.5724 715.3634 719.1160 740.8156 783.2263 806.4848 853.1147 855.6630 871.9857 918.0608 971.9175 984.7778 990.5711 1012.5118 1022.1758 1034.4217 1072.5350 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