Gaussian 09 GINC-KIMIK2027 CBGUSER 000052270 EM64L-G09RevD.01 18-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 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4071.inp" -scrdir="/scratch/" chk=000052270.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 000052270 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 19 19 19 20 20 20 21 21 21 8 21 17 19 17 7 14 8 13 14 9 10 17 11 12 15 11 22 12 23 24 25 16 26 27 18 28 18 29 30 20 31 32 33 34 35 36 37 38 1.3631 1.4259 1.3682 1.4317 1.2382 1.3985 1.298 1.3866 1.3869 1.4727 1.395 1.395 1.4542 1.3948 1.3949 1.3949 1.3948 1.0869 1.3948 1.0863 1.0869 1.0869 1.3949 1.0861 1.1054 1.3949 1.0868 1.3949 1.0861 1.086 1.5137 1.0955 1.0956 1.0935 1.095 1.0949 1.0934 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 8 17 7 8 8 13 9 9 10 4 4 11 1 1 5 6 6 11 6 6 12 7 7 9 7 7 10 5 5 16 4 4 5 8 8 18 13 13 18 2 2 3 15 15 16 2 2 2 20 20 31 19 19 19 33 33 34 1 1 1 36 36 37 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 19 14 13 14 14 10 17 17 11 12 12 5 15 15 11 22 22 12 23 23 9 24 24 10 25 25 16 26 26 5 27 27 18 28 28 18 29 29 3 6 6 16 30 30 20 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.005 116.8703 116.2114 121.1781 120.3008 118.5211 119.9891 120.0616 119.9492 119.9961 120.0009 120.003 121.4488 119.1351 119.416 120.0104 121.1646 118.825 119.999 122.5739 117.4271 119.9945 120.5431 119.4624 120.0039 120.5146 119.4815 119.4059 122.2548 118.3394 122.3905 120.1916 117.4162 119.9981 120.4226 119.5793 119.9979 120.0295 119.9726 123.9786 111.5789 124.4426 120.0041 119.9996 119.9963 109.0071 109.3785 109.3784 109.838 109.8329 109.3905 110.9621 110.5967 110.5985 108.8573 108.8525 106.8596 108.2524 110.2462 111.1009 108.6152 108.6208 109.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 8 8 8 19 19 17 17 17 14 14 7 7 13 13 14 14 8 8 14 14 8 8 13 13 10 10 17 17 9 9 17 17 9 9 10 10 4 4 12 12 4 4 11 11 1 1 5 5 6 6 22 22 6 6 23 23 5 5 26 26 8 8 28 28 13 13 29 29 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 8 8 21 21 21 17 17 19 19 19 7 7 14 14 8 8 8 8 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 15 36 37 38 3 6 20 31 32 11 12 5 27 1 15 1 15 16 26 16 26 4 27 4 27 11 22 11 22 12 23 12 23 2 3 2 3 9 24 9 24 10 25 10 25 18 28 18 28 7 24 7 24 7 25 7 25 18 29 18 29 16 30 16 30 15 30 15 30 33 34 35 33 34 35 33 34 35 89.9996 -90.0681 -175.449 65.872 -56.2629 0.0007 -179.9428 -179.9965 -59.8874 59.9008 -89.9967 90.0417 179.9564 -0.5423 179.9527 0.0206 0.0243 -179.9078 -0.0206 -179.9922 179.9091 -0.0625 179.8528 0.3384 -0.0775 -179.5919 0.0189 -179.9829 179.9797 -0.022 -0.0033 179.9705 -179.9642 0.0096 179.9437 0.0005 -0.0955 179.9614 -179.9615 -0.0071 0.0 179.9544 179.9771 0.0141 0.0156 -179.9475 -179.9366 -0.0066 -0.0029 179.9271 -0.0172 -179.9721 179.9845 0.0295 -0.0139 179.9495 -179.989 -0.0256 0.0029 -179.9805 179.9756 -0.0078 -0.0144 179.9835 -179.945 0.0529 0.0144 -179.9835 179.9978 -0.0002 179.9976 -59.0899 59.0899 60.1724 -178.9151 -60.7353 -60.1805 60.732 178.9118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10236 LenP2D= 32209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.26D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00585 0.00615 0.01053 0.01232 0.01385 0.01634 0.01914 0.01921 0.02116 0.02149 0.02153 0.02156 0.02157 0.02158 0.02160 0.02160 0.02163 0.02166 0.02177 0.02185 0.02210 0.02231 0.02343 0.02479 0.02824 0.03250 0.04207 0.05358 0.05435 0.05700 0.05817 0.06238 0.10253 0.10798 0.11253 0.13572 0.14881 0.15438 0.15914 0.15994 0.16000 0.16001 0.16003 0.16014 0.16016 0.16031 0.16073 0.16128 0.16171 0.16626 0.16888 0.20624 0.22028 0.22080 0.22222 0.22315 0.22867 0.22960 0.23726 0.24186 0.24827 0.25021 0.25042 0.25290 0.25950 0.26883 0.29585 0.30777 0.32472 0.33175 0.34155 0.34173 0.34243 0.34293 0.34316 0.34451 0.34476 0.34853 0.35172 0.35175 0.35193 0.35239 0.35273 0.35285 0.35316 0.35424 0.36183 0.38901 0.40997 0.41928 0.42284 0.42809 0.42920 0.45462 0.45776 0.46387 0.46526 0.46573 0.46795 0.47054 0.47698 0.49006 0.51014 0.51835 0.61367 0.68822 0.89176 RFO step: Lambda=-6.82917649D-08. 1 2 3 0.00165549 0.00000244 0.00000000 0.00000174 0.00000006 0.00000006 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 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 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 2.64924 2.77025 2.65006 2.81949 2.37829 2.67177 2.48364 2.70680 2.68513 2.77560 2.68715 2.68356 2.80874 2.69274 2.69930 2.67586 2.65148 2.06903 2.65608 2.06664 2.06779 2.07093 2.65934 2.06884 2.08915 2.66871 2.06663 2.67536 2.06849 2.07075 2.88283 2.08860 2.08872 2.08890 2.08540 2.08540 2.07796 2.09167 2.09155 2.06177 2.01808 2.11833 2.06789 2.10057 2.11473 2.08372 2.06359 2.13580 2.05829 2.14774 2.07573 2.02256 2.15762 2.10300 2.10220 2.06753 2.11342 2.10000 2.07740 2.10577 2.10221 2.06477 2.11617 2.10189 2.08514 2.09567 2.11622 2.04415 2.12281 2.12037 2.13478 2.02769 2.08787 2.10934 2.08598 2.08515 2.10006 2.09798 2.13569 1.95911 2.18839 2.10624 2.08110 2.09584 1.86369 1.89238 1.89212 1.96474 1.96455 1.88404 1.91608 1.93582 1.93637 1.89099 1.89072 1.89264 1.83269 1.94152 1.94097 1.91539 1.91540 1.91625 3.12779 -0.01512 -3.13059 1.08181 -1.06007 0.00101 -3.13806 3.14042 -1.02156 1.01959 -2.50858 0.69095 -3.06173 0.10890 3.13926 -0.00106 -0.00353 3.13934 0.00073 3.13976 -3.13966 -0.00062 -3.12019 -0.00595 0.02017 3.13442 0.00424 -3.12885 3.13319 0.00011 -0.01673 3.12005 3.13805 -0.00835 -3.13570 0.00850 -0.00715 3.13705 -3.12500 0.02552 -0.03888 3.11164 3.10949 0.00142 0.02638 -3.08168 -3.13967 0.00170 0.00055 -3.14127 0.02381 -3.12698 -3.12652 0.00588 0.00122 3.10908 -3.13548 -0.02762 0.00011 3.14037 -3.13881 0.00145 0.00031 -3.14116 -3.14106 0.00066 -0.00064 3.14083 -3.14090 0.00057 -3.13852 -1.04926 1.05540 1.06995 -3.12398 -1.01932 -1.06422 1.02503 3.12969 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 0.00007 0.00003 0.00005 0.00005 0.00002 -0.00001 0.00002 0.00006 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0.00008 0.00044 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00009 0.00005 0.00011 -0.00011 -0.00018 -0.00012 -0.00019 0.00019 0.00021 0.00004 0.00006 -0.00017 -0.00016 -0.00002 -0.00001 -0.00009 -0.00001 -0.00009 -0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00007 -0.00009 -0.00008 -0.00010 -0.00013 -0.00014 -0.00004 0.00003 -0.00012 -0.00004 0.00013 0.00005 0.00014 0.00007 -0.00013 -0.00016 -0.00008 -0.00002 -0.00005 0.00003 -0.00004 -0.00006 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00008 -0.00004 0.00004 0.00002 -0.00002 0.00005 -0.00001 0.00001 -0.00006 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00009 0.00007 0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00004 0.00003 -0.00002 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0.00026 -0.00006 0.00039 0.00007 -0.00006 0.00007 -0.00019 -0.00006 0.00020 0.00036 0.00033 0.00050 -0.00003 -0.00005 0.00003 0.00001 0.00001 0.00012 -0.00005 0.00006 0.00024 0.00015 0.00030 0.00021 0.00011 0.00007 0.00015 0.00011 -0.00012 -0.00028 -0.00016 -0.00033 -0.00026 -0.00003 0.00008 0.00031 -0.00005 -0.00002 -0.00003 0.00001 0.00009 0.00025 -0.00003 0.00014 0.00015 0.00000 0.00002 -0.00014 0.00001 -0.00012 -0.00021 -0.00035 -0.00013 0.00001 0.00003 0.00016 -0.00025 -0.00026 -0.00018 -0.00006 -0.00008 0.00000 -0.00003 -0.00004 0.00004 2.64928 2.77027 2.65013 2.81953 2.37831 2.67171 2.48357 2.70681 2.68520 2.77555 2.68715 2.68361 2.80869 2.69272 2.69933 2.67584 2.65148 2.06904 2.65602 2.06665 2.06780 2.07094 2.65930 2.06885 2.08915 2.66871 2.06662 2.67537 2.06849 2.07076 2.88282 2.08864 2.08870 2.08891 2.08539 2.08540 2.07796 2.09170 2.09157 2.06167 2.01804 2.11835 2.06780 2.10058 2.11481 2.08374 2.06356 2.13581 2.05829 2.14770 2.07578 2.02254 2.15758 2.10306 2.10218 2.06746 2.11351 2.10001 2.07730 2.10587 2.10220 2.06478 2.11617 2.10186 2.08509 2.09575 2.11626 2.04400 2.12292 2.12032 2.13484 2.02769 2.08786 2.10926 2.08606 2.08516 2.10007 2.09795 2.13569 1.95907 2.18842 2.10623 2.08114 2.09582 1.86369 1.89227 1.89221 1.96465 1.96473 1.88396 1.91605 1.93581 1.93637 1.89100 1.89069 1.89271 1.83272 1.94146 1.94095 1.91542 1.91547 1.91620 3.12818 -0.01440 -3.13193 1.08044 -1.06132 0.00144 -3.13772 3.13638 -1.02577 1.01528 -2.50831 0.69117 -3.06197 0.10848 3.13952 -0.00112 -0.00314 3.13941 0.00067 3.13983 -3.13985 -0.00069 -3.12000 -0.00558 0.02050 3.13492 0.00421 -3.12890 3.13322 0.00011 -0.01672 3.12018 3.13800 -0.00829 -3.13546 0.00866 -0.00685 3.13727 -3.12489 0.02560 -0.03874 3.11175 3.10937 0.00114 0.02622 -3.08201 -3.13993 0.00167 0.00063 -3.14096 0.02376 -3.12700 -3.12655 0.00588 0.00131 3.10933 -3.13551 -0.02748 0.00026 3.14037 -3.13879 0.00131 0.00032 -3.14128 -3.14127 0.00031 -0.00077 3.14084 -3.14088 0.00073 -3.13877 -1.04953 1.05522 1.06989 -3.12406 -1.01932 -1.06425 1.02499 3.12973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.009309 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972611e-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 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 19 19 19 20 20 20 21 21 21 8 21 17 19 17 7 14 8 13 14 9 10 17 11 12 15 11 22 12 23 24 25 16 26 27 18 28 18 29 30 20 31 32 33 34 35 36 37 38 1.4019 1.466 1.4024 1.492 1.2585 1.4138 1.3143 1.4324 1.4209 1.4688 1.422 1.4201 1.4863 1.4249 1.4284 1.416 1.4031 1.0949 1.4055 1.0936 1.0942 1.0959 1.4073 1.0948 1.1055 1.4122 1.0936 1.4157 1.0946 1.0958 1.5255 1.1052 1.1053 1.1054 1.1035 1.1035 1.0996 1.1069 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 8 17 7 8 8 13 9 9 10 4 4 11 1 1 5 6 6 11 6 6 12 7 7 9 7 7 10 5 5 16 4 4 5 8 8 18 13 13 18 2 2 3 15 15 16 2 2 2 20 20 31 19 19 19 33 33 34 1 1 1 36 36 37 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 19 14 13 14 14 10 17 17 11 12 12 5 15 15 11 22 22 12 23 23 9 24 24 10 25 25 16 26 26 5 27 27 18 28 28 18 29 29 3 6 6 16 30 30 20 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.131 115.6273 121.3711 118.4811 120.3536 121.1653 119.3882 118.2352 122.3724 117.9314 123.0567 118.9306 115.8843 123.6224 120.4932 120.4472 118.4607 121.0902 120.3213 119.0262 120.6518 120.4479 118.3027 121.2474 120.4295 119.4696 120.073 121.2505 117.1214 121.628 121.4885 122.3138 116.1783 119.6261 120.8561 119.5178 119.4703 120.3243 120.2053 122.3658 112.2486 125.3854 120.6787 119.2384 120.0829 106.7818 108.4251 108.4103 112.5713 112.5603 107.9474 109.7833 110.9141 110.9458 108.3459 108.3305 108.4404 105.0052 111.2409 111.2094 109.7435 109.7446 109.7933 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 8 8 8 19 19 17 17 17 14 14 7 7 13 13 14 14 8 8 14 14 8 8 13 13 10 10 17 17 9 9 17 17 9 9 10 10 4 4 12 12 4 4 11 11 1 1 5 5 6 6 22 22 6 6 23 23 5 5 26 26 8 8 28 28 13 13 29 29 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 8 8 21 21 21 17 17 19 19 19 7 7 14 14 8 8 8 8 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 15 36 37 38 3 6 20 31 32 11 12 5 27 1 15 1 15 16 26 16 26 4 27 4 27 11 22 11 22 12 23 12 23 2 3 2 3 9 24 9 24 10 25 10 25 18 28 18 28 7 24 7 24 7 25 7 25 18 29 18 29 16 30 16 30 15 30 15 30 33 34 35 33 34 35 33 34 179.2093 -0.8661 -179.3694 61.9834 -60.7373 0.058 -179.7978 179.9328 -58.5311 58.4182 -143.7309 39.5884 -175.4244 6.2394 179.8664 -0.0608 -0.2021 179.8707 0.0419 179.8952 -179.889 -0.0358 -178.7738 -0.3406 1.1558 179.589 0.2427 -179.2697 179.5185 0.0061 -0.9586 178.7659 179.7969 -0.4787 -179.6623 0.4871 -0.4094 179.7399 -179.0493 1.4624 -2.2279 178.2838 178.1606 0.0816 1.5115 -176.5675 -179.8897 0.0973 0.0316 -179.9814 1.3642 -179.1627 -179.1364 0.3367 0.07 178.1374 -179.6499 -1.5825 0.0061 179.9298 -179.8405 0.0832 0.0177 -179.9753 -179.9694 0.0376 -0.0366 179.9563 -179.9604 0.0326 -179.8237 -60.1183 60.4699 61.3037 -178.9909 -58.4027 -60.9756 58.7298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.891234 0.000000 9.040219 2.301922 0.000000 4.140812 6.275216 6.425060 0.000000 2.398450 8.386020 8.546351 2.429340 0.000000 7.075010 2.334555 2.384229 4.188292 6.365054 0.000000 4.922424 4.914075 5.049159 1.398482 3.681874 2.789810 0.000000 1.363051 9.212238 9.371459 3.671761 1.386558 7.269380 4.766681 0.000000 6.603717 3.633716 2.859337 3.693723 5.811116 1.394971 2.415823 6.731611 0.000000 6.602120 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0.24491 1.17436 0.81410 0.75387 0.52479 0.92592 0.93731 0.76730 -0.00663 0.12250 0.23300 1.17451 0.81382 0.80484 0.17912 0.92438 0.76120 0.80997 0.07444 0.16523 0.10977 1.17440 0.81410 0.75937 0.50512 0.94991 0.91655 0.75298 0.14357 -0.03834 0.22491 1.17433 0.81424 0.74949 0.56798 0.70297 0.97294 0.94376 0.03160 0.18908 0.07599 1.17419 0.81433 0.72692 0.67143 0.92593 0.93646 0.87473 0.20445 0.22733 0.12906 1.17431 0.81431 0.74866 0.67393 0.97644 0.88844 0.79502 0.20112 0.15399 0.10901 0.51459 0.21335 0.51530 0.21036 0.51725 0.22793 0.51712 0.22780 0.51446 0.20111 0.51240 0.23481 0.51607 0.23010 0.51989 0.24196 0.51966 0.24261 0.51790 0.25810 0.51797 0.25892 0.51199 0.27247 0.51282 0.25942 0.51280 0.25868 0.51648 0.24139 0.51852 0.25744 0.51871 0.26079 2.9531 1.1848 -0.8574 3.2954 -100.1563 -117.4562 -124.6208 2.9208 18.3630 3.1494 13.9215 -3.3784 -10.5430 2.9208 18.3630 3.1494 65.8798 6.3731 7.0075 37.5739 -9.0103 -76.0380 4.6133 -7.5818 10.1725 20.1224 -10860.4504 -945.4002 -779.2490 -44.0970 396.7563 -2.5540 9.9118 -40.1347 -8.3392 -2143.5547 -2441.9029 -322.7604 -33.4428 20.0196 16.0727 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 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.955992 0.000000 9.687987 2.332401 0.000000 4.100649 6.451872 6.517351 0.000000 2.402155 8.554232 8.858485 2.429252 0.000000 7.335562 2.398772 2.441203 4.258525 6.531739 0.000000 4.974073 5.060299 5.141679 1.413842 3.738783 2.845927 0.000000 1.401919 9.413489 9.918124 3.720615 1.432374 7.557622 4.895418 0.000000 7.266511 3.707062 2.896732 3.724929 6.109822 1.421976 2.454687 7.275090 0.000000 6.341106 2.779388 3.715614 3.771008 5.789701 1.420078 2.459591 6.679055 2.453670 0.000000 6.207726 4.850788 4.299082 2.432439 4.816946 2.452104 1.424936 6.051581 1.403104 2.830000 0.000000 5.081928 4.184908 4.890428 2.498500 4.397643 2.451019 1.428410 5.311839 2.827653 1.405539 2.457649 0.000000 3.702751 9.301748 9.367651 2.892263 1.420912 7.142748 4.302826 2.451899 6.517801 6.566711 5.142464 5.201967 0.000000 2.786627 7.104619 7.446265 1.314286 1.468782 5.100100 2.379280 2.517004 4.773329 4.354897 3.573533 2.983301 2.517221 0.000000 2.483713 10.800468 11.257169 4.900791 2.472886 8.906462 6.175364 1.416002 8.550097 8.049429 7.268659 6.665569 2.828640 3.815541 0.000000 4.234512 10.695631 10.766863 4.299013 2.464565 8.549372 5.709739 2.834579 7.907458 7.949401 6.523102 6.571740 1.407262 3.811221 2.457416 0.000000 8.699976 1.402351 1.258536 5.743308 8.009642 1.486319 4.331544 9.002054 2.496183 2.546759 3.793340 3.827834 8.626025 6.568924 10.365331 10.032433 0.000000 3.753701 11.373104 11.632254 5.123326 2.840963 9.335611 6.507015 2.444687 8.818143 8.598631 7.461640 7.196558 2.438242 4.309732 1.412221 1.415737 10.819598 0.000000 10.390080 1.492008 2.735985 7.924477 10.042866 3.770621 6.523829 10.888885 4.942681 4.271128 6.197089 5.676612 10.783381 8.590066 12.280822 12.179621 2.450020 12.864205 0.000000 10.706600 2.422327 4.229044 8.682669 10.618431 4.810208 7.335635 11.331089 6.127359 4.913368 7.257446 6.266192 11.462463 9.191529 12.719921 12.829883 3.724506 13.404302 1.525529 0.000000 1.465953 10.070221 10.938473 5.565206 3.748781 8.615197 6.391554 2.460153 8.629870 7.564634 7.623244 6.380393 4.911427 4.251663 2.879470 5.138560 9.921958 4.291243 11.460049 11.654605 0.000000 8.229871 4.046582 2.555898 4.611032 6.986654 2.169026 3.454077 8.187220 1.094881 3.436887 2.180378 3.922275 7.281537 5.710432 9.423852 8.640063 2.669550 9.615929 5.043094 6.390453 9.594172 0.000000 6.740039 2.413246 4.019937 4.669523 6.479680 2.172490 3.455013 7.228001 3.439939 1.093620 3.923404 2.176892 7.349630 5.079073 8.602423 8.698250 2.762769 9.249357 3.822719 4.158386 7.843585 4.330392 0.000000 6.477158 5.835848 4.977266 2.621771 4.824762 3.451720 2.169402 6.128840 2.181485 3.923923 1.094227 3.441024 4.901870 3.808976 7.223059 6.207677 4.676474 7.248969 7.119059 8.256041 7.905065 2.536107 5.017317 0.000000 4.450388 4.828419 5.852977 2.748467 4.082394 3.444332 2.186674 4.795453 3.923037 2.172608 3.449632 1.095890 5.030267 2.800023 6.136264 6.315933 4.716011 6.781107 6.292653 6.655732 5.667588 5.017593 2.512389 4.342145 0.000000 4.553763 8.862678 8.741090 2.532628 2.153102 6.626171 3.864964 3.429876 5.877756 6.212092 4.498511 4.927494 1.094780 2.694942 3.922965 2.189694 8.085586 3.443404 10.320194 11.097249 5.861026 6.563286 7.076775 4.147235 4.947415 0.000000 2.366683 6.767837 7.355051 2.122015 2.193681 4.993715 2.657841 2.691415 4.914421 4.089691 3.921729 2.806884 3.481535 1.105531 4.103791 4.656921 6.392256 4.896209 8.231652 8.714217 3.744353 5.904654 4.659316 4.360650 2.440585 3.786021 0.000000 2.762637 11.527660 12.097607 5.869401 3.468784 9.735457 7.081341 2.188493 9.455980 8.813450 8.213729 7.457059 3.922143 4.702828 1.093611 3.442764 11.169837 2.170761 12.992531 13.349877 2.559662 10.349983 9.287746 8.213007 6.847385 5.016554 4.804029 0.000000 5.328971 11.345671 11.273037 4.960064 3.455132 9.144372 6.346275 3.929173 8.401896 8.644132 7.013354 7.301470 2.175775 4.691332 3.447874 1.094599 10.610990 2.182139 12.814955 13.526702 6.209334 9.052926 9.436944 6.576875 7.124018 2.534055 5.619981 4.343258 0.000000 4.646493 12.463274 12.710858 6.198477 3.936748 10.423049 7.589838 3.433979 9.883689 9.687273 8.516699 8.283988 3.432927 5.405509 2.169532 2.181815 11.907918 1.095794 13.954768 14.484455 4.937108 10.660354 10.327936 8.256855 7.848740 4.356256 5.972218 2.486274 2.515700 0.000000 11.034518 2.118970 2.674458 8.259973 10.479810 4.081940 6.862166 11.422502 5.104660 4.745515 6.405628 6.126590 11.100332 9.049057 12.789561 12.494442 2.702971 13.272925 1.105238 2.200710 12.173139 5.062045 4.412948 7.257675 6.801966 10.545695 8.808228 13.557295 13.053722 14.355844 0.000000 10.676814 2.118830 2.673465 8.260878 10.381913 4.079081 6.855914 11.210292 5.104303 4.745192 6.406966 6.123612 11.146976 8.914550 12.614076 12.550132 2.701943 13.221432 1.105305 2.200627 11.724648 5.064433 4.419206 7.263275 6.808544 10.691918 8.524382 13.313288 13.197792 14.316919 1.787770 0.000000 11.788817 3.394859 4.866058 9.756820 11.716203 5.791932 8.396096 12.428911 7.052574 5.993791 8.243698 7.358523 12.551888 10.284547 13.820120 13.923491 4.584189 14.506660 2.165791 1.105397 12.714952 7.206679 5.262194 9.211522 7.761098 12.168198 9.804734 14.443940 14.610353 15.587745 2.550396 2.548182 0.000000 10.196126 2.675731 4.655071 8.549751 10.336311 4.906668 7.245986 10.933561 6.261039 4.823224 7.297045 6.105299 11.288349 8.917731 12.329542 12.638581 4.003921 13.110642 2.178751 1.103546 11.050623 6.627031 3.988329 8.324529 6.400327 11.019099 8.325262 12.891836 13.402582 14.187314 3.114620 2.550339 1.790983 0.000000 10.575900 2.679136 4.657058 8.553714 10.439927 4.912895 7.256592 11.156610 6.264815 4.828419 7.299877 6.113360 11.247252 9.057465 12.514562 12.588282 4.007358 13.167864 2.179150 1.103546 11.531284 6.627945 3.986715 8.323433 6.398720 10.881910 8.621226 13.149347 13.265507 14.231887 2.548939 3.114901 1.790810 1.790547 0.000000 2.047649 9.709108 10.720412 5.910690 4.449154 8.461003 6.523381 3.331460 8.620441 7.370654 7.752813 6.320562 5.733374 4.632487 3.950438 6.116936 9.675086 5.356993 11.039590 11.140455 1.099611 9.595273 7.532780 8.149225 5.584327 6.601261 3.889646 3.653829 7.202372 6.033392 11.822745 11.271775 12.172476 10.460078 11.057565 0.000000 2.133044 10.632317 11.605047 6.081829 4.125611 9.227925 6.962172 2.790177 9.288345 8.099086 8.262112 6.887782 5.146285 4.784685 2.871470 5.196141 10.544722 4.220235 12.028017 12.148836 1.106864 10.286481 8.319482 8.559280 6.069646 6.138814 4.382008 2.357384 6.221598 4.732124 12.711622 12.373650 13.214253 11.568116 11.934799 1.804606 0.000000 2.132607 10.816061 11.529350 6.058143 4.111600 9.259050 6.964715 2.780927 9.150632 8.310739 8.092763 7.117106 5.130985 4.769799 2.865278 5.182643 10.578263 4.210683 12.204536 12.471669 1.106803 10.054623 8.667715 8.255211 6.509635 6.121501 4.366941 2.359940 6.207351 4.724795 12.922077 12.399295 13.525782 11.857041 12.408609 1.804568 1.811037 0.000000 0.7724974 0.0949153 0.0866697 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 9988 LenP2D= 31311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.65D-04 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.837369964089 -936.858268598669 -0.020898634580 -937.050496343698 -0.192227745029 -936.445676283561 0.604820060137 -937.128798249874 -0.683121966313 -937.177674915442 -0.048876665569 -937.180317440136 -0.002642524694 -937.180437106081 -0.000119665945 -937.180508498167 -0.000071392086 -937.180516399608 -0.000007901441 -937.180519639996 -0.000003240388 -937.180519635351 0.000000004644 -937.180519909602 -0.000000274250 -937.180519998493 -0.000000088891 -937.180520031180 -0.000000032687 -937.180520031649 -0.000000000469 -937.180520031687 -0.000000000038 -937.180520031691 -0.000000000004 -937.180520032 18 9.340237966181e+02 -5.166052608984e+03 1.804730038697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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. 1.16182864e+00 4.66118142e-01 -3.37313810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017307971 0.019638667 -0.027803811 0.009878887 -0.006032844 -0.018862546 -0.019331207 0.008996925 0.023519204 0.008402553 -0.005483379 0.000748520 -0.042647661 -0.004450289 0.005305133 -0.006370230 0.000183550 -0.005136965 0.004493755 -0.006248260 0.000059972 0.023513200 -0.004426533 0.001682102 0.007163711 0.000688100 0.013224598 0.011392018 -0.006324036 -0.016018144 -0.004932928 0.003453797 0.016382022 -0.006898361 -0.002813859 -0.014063447 0.016195019 -0.022307569 0.001509107 0.010322886 0.009276926 -0.002699013 0.013155284 0.006135425 -0.002188141 0.000882831 -0.013529473 0.002669040 0.010616149 -0.001886690 0.002190169 0.011056880 0.001384344 -0.002149849 -0.025628374 0.005007366 -0.002774353 0.007086309 -0.002724554 -0.005894458 -0.000868851 0.012106053 0.011340573 -0.006107036 0.002153849 0.002452312 -0.006985007 0.001891078 -0.000095805 0.004808415 -0.000868840 0.003178596 0.004319131 -0.001873315 -0.003464781 -0.008851398 0.000300189 0.000603393 0.002185868 0.001648768 -0.001544391 0.001020562 0.006176468 -0.001689898 0.002487367 -0.005739310 0.000897128 0.006551347 -0.000327068 -0.000791116 -0.003266705 -0.001350067 0.007540034 -0.001843117 0.005245580 0.006199731 -0.006351335 0.001466562 0.000459738 0.001574042 0.005069821 -0.004129426 -0.000861188 -0.006446115 -0.001750691 -0.002322708 0.003455367 -0.003832861 0.007343401 0.001999796 0.006365015 -0.003875536 -0.003446425 0.008563311 0.042647661 0.009550468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.210389923718 -937.210439355917 -0.000049432200 -937.210438119966 0.000001235951 -937.210439666884 -0.000001546919 -937.210439673316 -0.000000006431 -937.210439693927 -0.000000020612 -937.210439694721 -0.000000000794 -937.210439694795 -0.000000000074 -937.210439694821 -0.000000000026 -937.210439695 9 9.326080466623e+02 -5.091660675500e+03 1.768592950781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808426 -18.794889 -18.747246 -14.003372 -10.017423 -9.981067 -9.964207 -9.950368 -9.948888 -9.945615 -9.923594 -9.922349 -9.919045 -9.918859 -9.913024 -9.912166 -9.910761 -9.909880 -9.909317 -9.905747 -9.892254 -0.994346 -0.984341 -0.916504 -0.860743 -0.788816 -0.775259 -0.716100 -0.702283 -0.691998 -0.680018 -0.676019 -0.646098 -0.610968 -0.581038 -0.557993 -0.552702 -0.542894 -0.517820 -0.501770 -0.486833 -0.475567 -0.458500 -0.443083 -0.428467 -0.426828 -0.423667 -0.417071 -0.403546 -0.398510 -0.391601 -0.384812 -0.379307 -0.376691 -0.371937 -0.360185 -0.357979 -0.347573 -0.342501 -0.335046 -0.330041 -0.320513 -0.316736 -0.308793 -0.296742 -0.293448 -0.290730 -0.289207 -0.249954 -0.247022 -0.230703 -0.224328 -0.217867 -0.206435 -0.193170 -0.101030 -0.063786 -0.039343 -0.036880 -0.008128 0.024413 0.028127 0.062058 0.079709 0.090244 0.093350 0.102168 0.106442 0.110542 0.114750 0.120422 0.133574 0.139243 0.148293 0.150769 0.156678 0.158563 0.160329 0.165668 0.167035 0.168135 0.176203 0.181371 0.182227 0.189015 0.193574 0.204894 0.210091 0.217266 0.218542 0.234886 0.240931 0.241675 0.249820 0.253422 0.255788 0.266878 0.273821 0.274504 0.283862 0.285737 0.293965 0.295408 0.303308 0.305313 0.314818 0.321180 0.328955 0.330650 0.336920 0.341407 0.342193 0.352256 0.357178 0.359675 0.366021 0.370402 0.374181 0.381328 0.388503 0.392074 0.394309 0.401078 0.404787 0.412663 0.419018 0.421805 0.429028 0.432368 0.438638 0.444910 0.452938 0.464788 0.466038 0.474498 0.494263 0.501378 0.513872 0.521736 0.534044 0.541223 0.563712 0.582696 0.598244 0.609246 0.621534 0.625850 0.634180 0.646516 0.652721 0.656651 0.683690 0.694798 0.709077 0.716329 0.730571 0.763440 0.771494 0.784560 0.797401 0.828468 0.838854 0.846821 0.866323 0.868635 0.875344 0.902095 0.921906 0.939435 0.947434 0.951647 0.972561 0.982262 0.990236 0.994499 1.001383 1.033690 1.048830 1.053022 1.054607 1.067514 1.068052 1.075204 1.083979 1.092349 1.103481 1.137200 1.161420 1.180835 1.196346 1.219676 1.266111 1.269312 1.272346 1.311674 1.345862 1.379886 1.460704 1.468696 1.518640 1.679514 1.763985 1.772169 22.263929 22.324620 22.488895 22.497041 22.498920 22.520115 22.568800 22.573534 22.586062 22.608126 22.621386 22.662332 22.663973 22.692790 22.720215 22.769779 22.778606 31.558559 41.525141 41.543662 41.566727 29.116432 29.115752 29.117213 22.045375 15.956234 15.955922 15.958315 15.959786 15.954351 15.955848 15.953233 15.955993 15.953597 15.954469 15.954341 15.954355 15.955650 15.954427 15.954497 15.954319 15.956613 2.476989 2.537622 2.804614 1.905824 1.546269 1.570153 1.613009 1.594261 1.666449 1.624613 1.679929 1.666804 1.649424 1.612019 1.530875 1.490308 1.634341 1.570903 1.473585 1.420067 1.362922 1.483443 1.530699 1.110469 1.173456 1.409723 1.412823 1.337431 1.378179 1.386573 2.018838 1.358657 1.219269 1.289231 1.352298 1.242477 1.239681 1.317297 1.491850 1.472307 1.498658 1.228834 1.423828 1.510396 2.017752 1.778129 1.563709 1.360445 2.175001 1.211250 1.453949 2.421016 1.742371 1.626282 1.592540 1.837704 1.392896 1.595420 1.652326 1.933451 1.933443 2.209266 1.172772 1.396917 1.174363 1.371246 1.625704 1.132578 1.774566 1.340308 1.229538 1.262477 1.368340 1.133329 1.185580 1.837138 1.526288 1.244975 1.105939 1.490061 1.718548 1.353970 1.485627 1.691985 1.225283 1.797126 1.083222 1.306918 1.247530 1.506955 1.607828 1.491995 1.277531 1.152734 1.852176 1.407728 1.436794 1.327039 1.267290 2.131737 1.626541 1.418480 1.571559 1.599751 1.512913 1.397267 1.852524 1.363467 1.445839 1.456944 1.412680 2.113533 1.637109 1.678170 1.858104 1.866655 1.866424 1.946062 1.710451 1.997260 1.500189 1.963147 1.900689 1.798754 2.051023 1.767024 2.138376 2.043726 2.258351 2.097525 1.942047 1.901675 2.232316 2.228286 2.028765 1.543562 2.048916 1.895586 2.029325 2.461836 2.503657 2.268024 2.748577 2.350858 2.679364 2.868655 2.357197 2.064662 2.219131 2.165670 2.486084 2.235052 2.530662 2.431907 2.634106 2.573535 2.547126 2.350001 2.612034 2.491925 2.909127 2.733865 2.753164 2.982493 2.653306 2.859392 2.858026 2.871860 3.015214 2.953003 2.802704 2.953047 2.945859 2.932593 2.889714 2.498808 2.928787 2.732565 2.842682 2.755452 2.573062 2.738378 2.639032 2.643515 2.770835 2.876811 2.843522 2.699667 2.601117 2.895185 2.720988 2.783180 2.872051 2.786912 2.956396 2.918485 2.911973 2.953859 3.957279 5.057133 5.402411 5.406594 57.410566 57.410324 57.409441 57.394776 57.402923 57.407636 57.404246 57.406954 57.401430 57.403586 57.382344 57.395516 57.391129 57.395094 57.398600 57.381463 57.381554 80.067510 105.849203 105.841787 105.840291 9.326080466622D+02 PT7724.400S 2017-05-18T17:28:46.000+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 35 36 37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280656 -0.264590 -0.254050 -0.080914 0.282498 0.212598 0.334588 0.249786 -0.351714 -0.325953 -0.396842 -0.392334 -0.360309 -0.408929 -0.383234 -0.246528 0.182721 -0.202560 -0.222379 -0.684829 -0.535221 0.272063 0.274345 0.254824 0.255083 0.284423 0.252791 0.253829 0.238152 0.237728 0.223993 0.223115 0.215535 0.227762 0.228517 0.242136 0.224049 0.220502 0.00000 -9.98107 -9.96421 -9.95037 -9.94889 -9.94561 -9.92359 -9.92235 -9.91905 -9.91886 -9.91302 -9.91217 -9.91076 -9.90988 -9.90932 -9.90575 -9.89225 -0.99435 -0.98434 -0.91650 -0.86074 -0.78882 -0.77526 -0.71610 -0.70228 -0.69200 -0.68002 -0.67602 -0.64610 -0.61097 -0.58104 -0.55799 -0.55270 -0.54289 -0.51782 -0.50177 -0.48683 -0.47557 -0.45850 -0.44308 -0.42847 -0.42683 -0.42367 -0.41707 -0.40355 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13231 0.85939 0.94247 0.90334 1.17085 0.98680 1.27661 0.38108 0.17990 0.44954 1.13240 0.85927 0.94954 0.90357 1.03915 1.21965 1.15529 0.25047 0.42726 0.35438 1.13253 0.85917 0.97426 0.85888 1.22007 1.05487 1.10129 0.36089 0.37227 0.32866 1.15966 0.83039 0.87534 0.76012 0.95389 1.09491 0.89244 -0.01100 0.25066 0.27146 1.17431 0.81390 0.75074 0.45744 0.90288 0.90243 0.81816 -0.11367 -0.17161 0.19305 1.17432 0.81392 0.75203 0.47116 0.88263 0.83888 0.89508 -0.06848 0.11675 -0.10132 1.17443 0.81404 0.77033 0.37301 0.85227 0.81504 0.89891 -0.06038 0.12422 -0.02038 1.17447 0.81383 0.77444 0.35175 0.93107 0.79012 0.80206 -0.00313 -0.03842 0.17903 1.17440 0.81401 0.75485 0.55783 0.93335 0.78613 0.88548 0.08015 0.19777 0.15160 1.17440 0.81397 0.75312 0.57513 0.92570 0.78688 0.89201 0.04299 0.20859 0.16444 1.17438 0.81403 0.75213 0.55906 0.92236 0.80529 0.88699 0.04682 0.21737 0.19258 1.17436 0.81405 0.75035 0.53786 0.92637 0.79879 0.89493 0.05843 0.22863 0.15645 1.17441 0.81398 0.75646 0.56469 0.93747 0.91565 0.74880 0.07466 0.15092 0.21336 1.17444 0.81399 0.76994 0.55254 0.91619 0.92292 0.73170 0.04290 0.23980 0.20109 1.17431 0.81413 0.74665 0.52383 0.90238 0.92350 0.81531 0.07419 0.11190 0.27062 1.17438 0.81416 0.75164 0.52921 0.91455 0.91764 0.78465 -0.00716 0.13016 0.23683 1.17461 0.81384 0.80305 0.23903 0.92192 0.74869 0.77971 0.06272 0.15931 0.11946 1.17444 0.81411 0.75748 0.53740 0.94341 0.89557 0.75477 0.13605 -0.00242 0.21231 1.17444 0.81422 0.75039 0.59624 0.66750 0.96391 0.94299 0.04153 0.16459 0.10317 1.17422 0.81436 0.72605 0.68182 0.92264 0.91535 0.88147 0.20733 0.20239 0.15005 1.17435 0.81431 0.74868 0.68812 0.89781 0.78763 0.94830 0.17601 0.12041 0.17824 0.51055 0.21982 0.51191 0.22040 0.51259 0.23254 0.51430 0.23958 0.51028 0.20887 0.51108 0.22496 0.51552 0.24266 0.51513 0.25223 0.51554 0.25569 0.51293 0.25881 0.51295 0.25927 0.50751 0.28145 0.50892 0.26247 0.50890 0.26197 0.51260 0.23925 0.51142 0.26369 0.51131 0.26271 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 35 36 37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282292 -0.290994 -0.262881 -0.077871 0.272367 0.225017 0.258508 0.224775 -0.335553 -0.337234 -0.371000 -0.340214 -0.350402 -0.365529 -0.356826 -0.246075 0.177668 -0.223117 -0.218992 -0.675678 -0.533859 0.269630 0.267688 0.254867 0.246123 0.280843 0.263957 0.241821 0.232647 0.228767 0.228260 0.227772 0.211036 0.228617 0.229133 0.248152 0.224887 0.225980 0.00000 1.67004367e+00 1.44374111e+00 -1.04897517e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2448 3.6696 -2.6662 6.2124 -94.2271 -113.5588 -123.8333 1.9638 9.3671 -4.9274 16.3126 -3.0191 -13.2935 1.9638 9.3671 -4.9274 142.2342 59.4015 -31.2239 74.8712 104.1083 -108.4013 10.0445 9.6034 -13.2433 -27.9089 -11645.7597 -1160.2598 -754.8427 -479.7150 278.1581 -227.5510 247.6473 -240.4804 283.8475 -2261.6193 -2526.9473 -324.9922 57.7613 -93.9236 -109.2150 0 -937.2104397 8.245E-9 1.588E-5 12.1280246,-2.2445979,-9.8834267,1.4600519,6.9641814,-3.6634003 C01 [X(C17H17N1O3)] 1.6700437 1.4437411 -1.0489752 @ 0.000010965 -0.000003704 0.000008472 -0.000011660 -0.000052058 -0.000026387 0.000009886 0.000011785 -0.000003823 0.000024307 0.000008926 0.000010509 0.000009486 0.000045946 -0.000005144 -0.000010934 -0.000017521 0.000038065 -0.000007983 0.000015890 -0.000057005 -0.000018788 -0.000019600 -0.000015442 -0.000028083 -0.000000669 -0.000006972 0.000023777 0.000011394 -0.000004491 0.000020809 0.000009415 -0.000000523 0.000010466 -0.000019540 0.000022043 0.000012136 -0.000023076 0.000008858 -0.000050168 -0.000030747 0.000031003 -0.000006401 0.000014137 -0.000016676 -0.000012134 -0.000003620 -0.000005911 0.000002327 0.000013959 0.000011520 0.000008640 0.000012267 0.000014395 0.000011868 0.000043732 0.000015794 -0.000003929 -0.000000958 0.000011026 -0.000016825 -0.000003733 0.000022206 0.000003952 -0.000000945 0.000000002 0.000002455 -0.000002997 -0.000001518 0.000004281 -0.000000629 -0.000003066 -0.000010783 0.000017849 -0.000002557 -0.000000422 0.000004148 -0.000000724 0.000009162 0.000001894 -0.000016912 -0.000004992 0.000009721 0.000010339 0.000006310 0.000003347 -0.000001461 -0.000000236 -0.000007729 -0.000004092 -0.000002411 -0.000004867 -0.000018877 -0.000002865 -0.000019350 0.000000781 0.000001651 -0.000001755 -0.000001909 -0.000000812 -0.000001532 -0.000002495 -0.000000870 0.000001768 -0.000001199 0.000006247 0.000002646 -0.000005664 0.000009934 -0.000012420 -0.000001907 0.000001636 -0.000001374 -0.000000261 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052270 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3679.inp" -scrdir="/scratch/" chk=000052270-Freq.chk nprocshared=8 mem=31GB #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 000052270 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000106 0.000028 0.078869 0.023030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.025623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.2492438289 244 572 244 75 75 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 38 38 38 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 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.955992 0.000000 9.687986 2.332401 0.000000 4.100649 6.451873 6.517351 0.000000 2.402154 8.554232 8.858485 2.429253 0.000000 7.335563 2.398772 2.441203 4.258526 6.531739 0.000000 4.974072 5.060300 5.141680 1.413842 3.738783 2.845928 0.000000 1.401920 9.413490 9.918124 3.720615 1.432374 7.557622 4.895418 0.000000 7.266510 3.707062 2.896732 3.724929 6.109822 1.421976 2.454687 7.275090 0.000000 6.341106 2.779388 3.715613 3.771008 5.789702 1.420078 2.459592 6.679056 2.453670 0.000000 6.207726 4.850788 4.299081 2.432439 4.816946 2.452104 1.424936 6.051582 1.403104 2.830000 0.000000 5.081927 4.184908 4.890428 2.498500 4.397643 2.451019 1.428410 5.311839 2.827653 1.405539 2.457649 0.000000 3.702751 9.301749 9.367651 2.892263 1.420912 7.142749 4.302826 2.451898 6.517801 6.566712 5.142465 5.201967 0.000000 2.786627 7.104619 7.446264 1.314285 1.468783 5.100100 2.379279 2.517004 4.773328 4.354897 3.573532 2.983300 2.517222 0.000000 2.483713 10.800468 11.257169 4.900791 2.472886 8.906463 6.175364 1.416002 8.550096 8.049429 7.268660 6.665569 2.828640 3.815542 0.000000 4.234513 10.695632 10.766863 4.299013 2.464565 8.549372 5.709739 2.834579 7.907458 7.949401 6.523103 6.571740 1.407262 3.811221 2.457417 0.000000 8.699976 1.402352 1.258536 5.743308 8.009642 1.486319 4.331545 9.002055 2.496184 2.546759 3.793340 3.827835 8.626026 6.568924 10.365331 10.032433 0.000000 3.753701 11.373103 11.632254 5.123325 2.840962 9.335611 6.507015 2.444686 8.818142 8.598631 7.461639 7.196557 2.438241 4.309732 1.412222 1.415737 10.819598 0.000000 10.390080 1.492008 2.735985 7.924477 10.042867 3.770621 6.523830 10.888885 4.942682 4.271128 6.197089 5.676613 10.783381 8.590066 12.280823 12.179622 2.450020 12.864205 0.000000 10.706599 2.422327 4.229043 8.682668 10.618430 4.810207 7.335635 11.331088 6.127359 4.913367 7.257445 6.266191 11.462463 9.191528 12.719920 12.829883 3.724505 13.404301 1.525529 0.000000 1.465953 10.070221 10.938473 5.565206 3.748781 8.615198 6.391554 2.460153 8.629870 7.564635 7.623244 6.380393 4.911427 4.251664 2.879469 5.138560 9.921959 4.291243 11.460050 11.654605 0.000000 8.229871 4.046582 2.555898 4.611033 6.986654 2.169026 3.454077 8.187220 1.094881 3.436886 2.180378 3.922275 7.281537 5.710432 9.423852 8.640063 2.669549 9.615929 5.043094 6.390452 9.594172 0.000000 6.740038 2.413246 4.019937 4.669522 6.479680 2.172491 3.455013 7.228000 3.439939 1.093619 3.923404 2.176891 7.349630 5.079072 8.602422 8.698250 2.762770 9.249356 3.822720 4.158386 7.843585 4.330391 0.000000 6.477157 5.835848 4.977265 2.621771 4.824763 3.451720 2.169402 6.128840 2.181484 3.923923 1.094227 3.441023 4.901870 3.808975 7.223059 6.207678 4.676474 7.248969 7.119059 8.256041 7.905065 2.536107 5.017316 0.000000 4.450388 4.828419 5.852978 2.748468 4.082394 3.444333 2.186674 4.795453 3.923037 2.172609 3.449633 1.095890 5.030267 2.800023 6.136264 6.315933 4.716011 6.781106 6.292654 6.655732 5.667589 5.017594 2.512388 4.342145 0.000000 4.553763 8.862678 8.741091 2.532629 2.153103 6.626171 3.864964 3.429876 5.877756 6.212093 4.498511 4.927495 1.094781 2.694943 3.922965 2.189694 8.085587 3.443403 10.320195 11.097248 5.861026 6.563286 7.076775 4.147235 4.947415 0.000000 2.366682 6.767837 7.355051 2.122015 2.193680 4.993716 2.657840 2.691415 4.914421 4.089692 3.921729 2.806884 3.481535 1.105530 4.103791 4.656921 6.392256 4.896208 8.231652 8.714217 3.744353 5.904655 4.659316 4.360650 2.440585 3.786021 0.000000 2.762638 11.527661 12.097607 5.869401 3.468784 9.735458 7.081341 2.188493 9.455980 8.813451 8.213729 7.457059 3.922142 4.702829 1.093610 3.442764 11.169837 2.170761 12.992532 13.349877 2.559663 10.349983 9.287746 8.213007 6.847385 5.016554 4.804028 0.000000 5.328971 11.345672 11.273037 4.960064 3.455132 9.144372 6.346275 3.929172 8.401896 8.644132 7.013354 7.301470 2.175775 4.691332 3.447875 1.094598 10.610990 2.182138 12.814956 13.526701 6.209334 9.052926 9.436943 6.576876 7.124018 2.534054 5.619981 4.343257 0.000000 4.646493 12.463274 12.710857 6.198477 3.936748 10.423049 7.589837 3.433979 9.883689 9.687273 8.516699 8.283988 3.432926 5.405510 2.169532 2.181815 11.907918 1.095794 13.954768 14.484454 4.937108 10.660354 10.327936 8.256855 7.848740 4.356255 5.972218 2.486273 2.515700 0.000000 11.034518 2.118970 2.674458 8.259972 10.479810 4.081940 6.862167 11.422501 5.104660 4.745514 6.405628 6.126590 11.100333 9.049056 12.789561 12.494442 2.702971 13.272925 1.105237 2.200710 12.173139 5.062045 4.412948 7.257675 6.801966 10.545696 8.808228 13.557295 13.053722 14.355844 0.000000 10.676814 2.118830 2.673464 8.260877 10.381912 4.079080 6.855914 11.210291 5.104303 4.745191 6.406965 6.123612 11.146976 8.914549 12.614076 12.550132 2.701943 13.221431 1.105305 2.200627 11.724649 5.064432 4.419206 7.263274 6.808544 10.691918 8.524382 13.313288 13.197791 14.316918 1.787770 0.000000 11.788817 3.394859 4.866058 9.756820 11.716204 5.791932 8.396097 12.428912 7.052575 5.993791 8.243698 7.358523 12.551888 10.284547 13.820120 13.923492 4.584189 14.506660 2.165791 1.105398 12.714953 7.206679 5.262195 9.211522 7.761098 12.168199 9.804735 14.443940 14.610353 15.587745 2.550396 2.548183 0.000000 10.196126 2.675731 4.655072 8.549751 10.336311 4.906668 7.245986 10.933561 6.261039 4.823224 7.297045 6.105299 11.288349 8.917731 12.329542 12.638581 4.003921 13.110642 2.178751 1.103546 11.050624 6.627031 3.988330 8.324529 6.400327 11.019100 8.325263 12.891836 13.402583 14.187315 3.114620 2.550340 1.790983 0.000000 10.575899 2.679135 4.657058 8.553714 10.439927 4.912894 7.256592 11.156609 6.264815 4.828418 7.299876 6.113359 11.247251 9.057464 12.514561 12.588281 4.007357 13.167863 2.179150 1.103546 11.531284 6.627945 3.986715 8.323433 6.398719 10.881910 8.621226 13.149347 13.265506 14.231886 2.548938 3.114901 1.790811 1.790547 0.000000 2.047649 9.709108 10.720412 5.910690 4.449153 8.461004 6.523381 3.331460 8.620441 7.370654 7.752813 6.320561 5.733373 4.632487 3.950438 6.116936 9.675087 5.356993 11.039591 11.140454 1.099611 9.595273 7.532780 8.149225 5.584327 6.601261 3.889647 3.653830 7.202373 6.033391 11.822745 11.271775 12.172476 10.460078 11.057564 0.000000 2.133045 10.632318 11.605047 6.081829 4.125611 9.227926 6.962172 2.790178 9.288346 8.099087 8.262113 6.887782 5.146285 4.784686 2.871469 5.196141 10.544723 4.220235 12.028018 12.148836 1.106864 10.286482 8.319482 8.559280 6.069646 6.138814 4.382008 2.357385 6.221599 4.732123 12.711622 12.373651 13.214254 11.568116 11.934799 1.804606 0.000000 2.132607 10.816061 11.529349 6.058143 4.111599 9.259050 6.964715 2.780927 9.150632 8.310739 8.092763 7.117106 5.130984 4.769799 2.865278 5.182643 10.578263 4.210684 12.204536 12.471668 1.106803 10.054623 8.667714 8.255211 6.509634 6.121501 4.366941 2.359941 6.207352 4.724795 12.922076 12.399294 13.525782 11.857041 12.408608 1.804568 1.811037 0.000000 C17H17NO3 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 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:20,21,19,16,18,13,15,9,10,11,12,14,6,5,7,8,17,4,3,1,2/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s1s5;s6;s6;s7s9;s7s10;s5;s4s5;s8;s13;s2s3s6;s15s16;s2;s19;s1;s9;s10;s11;s12;s13;s14;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7724974 0.0949153 0.0866697 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= 12880 NPrTT= 66195 LenC2= 9988 LenP2D= 31311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.65D-04 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.883578795978 -936.987616117978 -0.104037321999 -937.043601431823 -0.055985313846 -936.532638910727 0.510962521096 -937.166517071605 -0.633878160877 -937.205240618456 -0.038723546851 -937.210203048568 -0.004962430112 -937.210431063124 -0.000228014556 -937.210478986763 -0.000047923639 -937.210490519321 -0.000011532558 -937.210447126857 0.000043392463 -937.210446983028 0.000000143829 -937.210447362746 -0.000000379718 -937.210447415527 -0.000000052782 -937.210447447199 -0.000000031672 -937.210447447761 -0.000000000561 -937.210447447832 -0.000000000072 -937.210447447864 -0.000000000032 -937.210447448 18 9.326079635510e+02 -5.091660444907e+03 1.768592790080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 4160749568 MDV= 3713827520 LenX= 3713827520 LenY= 3713767543 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085343. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.33D+03 2.83D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.02D+02 2.80D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.84D-01 7.30D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.71D-04 1.69D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.73D-08 2.38D-05. 14 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 5.92D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.21D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.618 2.619 203.107 -14.350 -3.127 109.213 744.631 32.964 413.374 -43.138 -17.879 184.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.100S 2017-05-18T17:32:55.000+02:00 -18.80842 -18.79489 -18.74724 -14.00338 -10.01742 -9.98107 -9.96421 -9.95037 -9.94890 -9.94561 -9.92361 -9.92235 -9.91904 -9.91886 -9.91303 -9.91216 -9.91077 -9.90988 -9.90932 -9.90575 -9.89225 -0.99435 -0.98434 -0.91650 -0.86074 -0.78882 -0.77526 -0.71610 -0.70228 -0.69200 -0.68002 -0.67602 -0.64610 -0.61097 -0.58104 -0.55799 -0.55270 -0.54290 -0.51782 -0.50177 -0.48683 -0.47557 -0.45850 -0.44308 -0.42847 -0.42683 -0.42367 -0.41707 -0.40355 -0.39851 -0.39160 -0.38481 -0.37931 -0.37669 -0.37194 -0.36019 -0.35798 -0.34757 -0.34250 -0.33505 -0.33004 -0.32052 -0.31674 -0.30879 -0.29674 -0.29345 -0.29073 -0.28921 -0.24996 -0.24702 -0.23070 -0.22433 -0.21786 -0.20644 -0.19317 -0.10104 -0.06379 -0.03934 -0.03688 -0.00813 0.02441 0.02812 0.06206 0.07971 0.09023 0.09336 0.10217 0.10644 0.11054 0.11475 0.12042 0.13357 0.13924 0.14829 0.15077 0.15667 0.15856 0.16033 0.16567 0.16704 0.16814 0.17620 0.18136 0.18222 0.18900 0.19358 0.20489 0.21009 0.21727 0.21853 0.23488 0.24090 0.24166 0.24981 0.25343 0.25577 0.26683 0.27382 0.27447 0.28384 0.28574 0.29397 0.29540 0.30331 0.30530 0.31476 0.32115 0.32895 0.33064 0.33691 0.34140 0.34217 0.35226 0.35719 0.35968 0.36602 0.37040 0.37419 0.38132 0.38850 0.39206 0.39430 0.40106 0.40478 0.41265 0.41899 0.42181 0.42904 0.43237 0.43863 0.44491 0.45293 0.46481 0.46602 0.47450 0.49426 0.50137 0.51389 0.52175 0.53408 0.54123 0.56371 0.58270 0.59824 0.60925 0.62154 0.62586 0.63416 0.64654 0.65274 0.65667 0.68370 0.69480 0.70908 0.71634 0.73057 0.76344 0.77148 0.78453 0.79742 0.82848 0.83886 0.84682 0.86633 0.86864 0.87535 0.90209 0.92190 0.93942 0.94743 0.95164 0.97254 0.98226 0.99023 0.99447 1.00137 1.03368 1.04884 1.05304 1.05459 1.06749 1.06805 1.07520 1.08399 1.09232 1.10345 1.13714 1.16131 1.18082 1.19634 1.21966 1.26609 1.26931 1.27232 1.31167 1.34587 1.37990 1.46071 1.46870 1.51866 1.67953 1.76398 1.77219 22.26393 22.32462 22.48890 22.49704 22.49891 22.52011 22.56879 22.57354 22.58606 22.60812 22.62138 22.66233 22.66397 22.69278 22.72022 22.76977 22.77861 31.55856 41.52514 41.54367 41.56673 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 35 36 37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282255 -0.291014 -0.262898 -0.077819 0.272377 0.225124 0.258550 0.224673 -0.335435 -0.337431 -0.371086 -0.340195 -0.350301 -0.365586 -0.356819 -0.246061 0.177705 -0.223137 -0.218959 -0.675673 -0.533896 0.269579 0.267738 0.254884 0.246107 0.280803 0.263989 0.241808 0.232637 0.228767 0.228256 0.227770 0.211021 0.228613 0.229136 0.248154 0.224896 0.225979 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 21 O O O N C C C C C C C C C C C C C C C C C -0.282255 -0.291014 -0.262898 -0.077819 0.272377 0.225124 0.258550 0.224673 -0.065856 -0.069693 -0.116201 -0.094089 -0.069497 -0.101596 -0.115011 -0.013424 0.177705 0.005629 0.237066 -0.006903 0.165133 0.00000 1.71474282e+00 1.73214711e+00 -1.83249041e-01 4.38617658e+02 2.61946973e+00 2.03106529e+02 -1.43499581e+01 -3.12739075e+00 1.09213049e+02 -4.1961 -1.6091 -0.0004 0.0005 0.0006 4.9655 16.9912 30.5055 36.8582 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5677 30.4724 36.8466 43.0073 73.6687 84.5288 89.7314 101.8801 124.0958 150.5302 167.7075 190.5530 199.9278 242.0179 244.2945 252.9954 280.1865 294.8614 333.4619 345.9510 376.5406 411.0495 419.2812 469.1386 475.1975 508.1165 531.8548 543.5598 553.3528 585.3380 630.5777 656.2071 681.2460 740.4083 751.6219 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