Gaussian 09 GINC-KIMIK2072 CBGUSER 000287880 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1888999999998 0 1 AuxInfo=1/0/N:17,18,16,20,21,22,23,12,13,14,8,15,10,11,9,19,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:40OOOO1N2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2s9;s3s9;s8s10;s8s11;s5s8;;s1;s2;s3;s4s6s15;s15;s15;s7s20;s7s21;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1299.inp" -scrdir="/scratch/" chk=000287880.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287880 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 16 16 16 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 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 R40 R41 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 23 9 16 10 17 11 18 19 6 14 19 36 22 23 12 13 14 10 11 12 13 24 25 26 19 20 21 27 28 29 30 31 32 33 34 35 22 37 23 38 39 40 1.392 1.4586 1.3826 1.4548 1.369 1.4518 1.2026 1.3691 1.305 1.4284 1.0281 1.3577 1.3577 1.4017 1.4006 1.4806 1.413 1.4122 1.3996 1.4083 1.093 1.0879 1.1005 1.5084 1.3976 1.3976 1.096 1.0924 1.094 1.0959 1.0941 1.0952 1.096 1.093 1.0959 1.4062 1.0891 1.4061 1.0891 1.0974 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 9 10 11 6 5 5 19 22 12 12 13 1 1 10 2 2 9 3 3 9 8 8 10 8 8 11 5 5 8 19 19 20 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 4 4 6 15 15 22 15 15 23 7 7 20 7 7 21 1 2 3 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 18 14 19 36 36 23 13 14 14 10 11 11 9 12 12 9 13 13 10 24 24 11 25 25 8 26 26 20 21 21 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 15 15 22 37 37 23 38 38 20 39 39 21 40 40 112.6069 115.595 118.6747 119.161 118.3789 121.8069 119.814 118.2467 120.4446 121.6451 117.9101 121.4476 120.12 118.3779 123.3427 115.1415 121.3156 127.4349 112.0688 120.496 119.4216 121.0999 119.4745 119.8805 121.7715 118.3477 118.8441 126.2678 114.8871 119.919 119.8839 120.164 110.0431 109.8624 102.2337 110.9923 111.6103 111.7671 111.3886 108.5135 102.0233 111.2853 111.8871 111.3518 110.6188 109.498 101.6926 110.8196 111.9138 111.9471 124.7802 124.735 110.4847 118.04 121.2353 120.7193 118.0405 121.2284 120.7258 122.7542 116.078 121.1678 122.7536 116.0754 121.1709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 14 14 6 6 5 5 36 36 23 23 22 22 13 13 14 14 12 12 14 14 12 12 13 13 1 1 11 11 1 1 10 10 2 2 9 9 3 3 9 9 20 20 21 21 19 19 21 21 19 19 20 20 15 15 37 37 15 15 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 6 6 14 14 19 19 19 19 22 22 23 23 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 11 27 28 29 9 12 30 31 32 9 13 33 34 35 19 36 8 26 4 15 4 15 20 39 21 40 10 24 10 24 11 25 11 25 5 26 5 26 2 12 2 12 3 13 3 13 8 24 8 24 8 25 8 25 4 6 4 6 22 37 22 37 23 38 23 38 7 39 7 39 7 40 7 40 -72.3391 110.3894 59.0036 -63.4931 177.7051 -55.7698 129.3193 51.6841 -71.1558 171.2055 3.9438 -175.8395 50.9291 -71.4879 169.9462 179.9035 0.0593 -179.8986 -0.2805 0.2702 -179.7985 -179.8823 0.049 -0.3783 179.5535 0.3722 -179.5547 1.0697 -178.2025 -179.0982 1.6295 -1.4493 178.3613 178.7125 -1.4769 -18.7424 161.597 161.0937 -18.5669 5.3156 179.9221 -177.3668 -2.7603 -0.0536 179.7133 -177.4081 2.3588 176.0944 -4.6214 1.0706 -179.6452 179.4993 -0.3178 -0.301 179.882 -89.7053 90.3634 88.2051 -91.7262 177.9356 -1.2247 0.0311 -179.1292 -177.942 1.2233 -0.0367 179.1286 0.1817 -179.7467 179.3466 -0.5818 -0.1698 179.7535 -179.3395 0.5838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11297 LenP2D= 35295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00401 0.00475 0.00651 0.00800 0.00940 0.01336 0.01471 0.01685 0.01703 0.01745 0.01803 0.01891 0.01984 0.02024 0.02060 0.02068 0.02075 0.02077 0.02096 0.02113 0.02136 0.02148 0.02191 0.02321 0.02494 0.02658 0.03031 0.03326 0.04622 0.04882 0.09947 0.10092 0.10173 0.10652 0.10694 0.11135 0.15405 0.15555 0.15738 0.15886 0.15950 0.15977 0.16001 0.16007 0.16012 0.16032 0.16046 0.16080 0.16139 0.16270 0.16335 0.16783 0.17348 0.20724 0.22060 0.22070 0.22832 0.23118 0.23535 0.23770 0.23980 0.24776 0.24808 0.24949 0.25185 0.25235 0.26058 0.26460 0.27189 0.27581 0.31317 0.33187 0.33666 0.33963 0.33968 0.34019 0.34143 0.34204 0.34248 0.34272 0.34352 0.34387 0.34472 0.34529 0.34572 0.34869 0.34933 0.35079 0.35250 0.35880 0.37943 0.38579 0.39198 0.39775 0.41091 0.41965 0.43096 0.43496 0.44176 0.44470 0.44706 0.45355 0.45608 0.46066 0.46745 0.48042 0.50790 0.51237 0.51650 0.52775 0.58650 0.65905 0.91068 RFO step: Lambda=-7.64694076D-08. 1 2 0.00084562 0.00000040 0.00000024 0.00000005 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 R40 R41 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 A64 A65 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 2.66922 2.81016 2.67114 2.80013 2.65511 2.79760 2.37969 2.61518 2.49004 2.65531 1.94915 2.58066 2.58681 2.68781 2.68095 2.77015 2.70269 2.69093 2.65126 2.66836 2.06594 2.07020 2.09815 2.85648 2.68198 2.67782 2.08642 2.08849 2.07965 2.08793 2.09055 2.07950 2.09219 2.08218 2.07964 2.67188 2.07136 2.66607 2.06718 2.07085 2.06993 1.99061 2.00592 2.04836 2.04107 2.10422 2.10097 2.07591 2.03943 2.08688 2.12111 2.07504 2.11705 2.08803 2.07809 2.10411 2.06519 2.11177 2.15425 2.03739 2.08818 2.08949 2.10001 2.09368 2.10994 2.11717 2.05595 2.11517 2.13537 2.03264 2.17286 2.05244 2.05723 1.92698 1.91573 1.83865 1.92589 1.93193 1.92295 1.93724 1.91946 1.83762 1.92131 1.92955 1.91714 1.91983 1.93658 1.83058 1.92285 1.91709 1.93506 2.16090 2.13034 1.99176 2.07581 2.13122 2.07520 2.07926 2.08244 2.12144 2.15794 2.02024 2.10499 2.15646 2.01884 2.10789 -1.16026 1.98653 1.02342 -1.10345 3.10980 -1.15092 2.05984 1.03517 -1.09523 3.12354 0.93750 -2.29268 1.08638 -1.04578 -3.13619 -3.09571 -0.02417 -3.13952 -0.00012 0.06577 -3.09632 -3.00676 0.11433 -0.01337 3.12012 0.00693 -3.13266 0.02416 -3.11686 -3.13612 0.00604 -0.03298 3.12523 3.12681 0.00183 -0.01708 3.12659 3.10595 -0.03357 0.01070 3.08125 -3.13607 -0.06552 -0.03992 -3.09047 3.10676 0.05621 3.09729 -0.04487 0.02519 -3.11697 -3.06429 0.06125 -0.00776 3.11778 -2.70222 0.45947 0.39951 -2.72198 3.11839 0.02437 0.01676 -3.07726 -3.12711 0.00473 -0.02268 3.10916 0.00148 -3.13163 3.09704 -0.03607 0.01121 -3.13249 -3.12040 0.01909 -0.00003 0.00000 0.00004 0.00006 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00002 0.00006 -0.00005 -0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00000 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0.00002 0.00003 0.00006 0.00008 0.00010 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00001 -0.00013 -0.00018 -0.00010 -0.00015 0.00003 0.00009 -0.00001 0.00005 -0.00002 -0.00010 0.00002 -0.00007 0.00006 0.00004 0.00001 -0.00001 -0.00005 -0.00006 0.00003 0.00002 0.00004 0.00002 0.00007 0.00005 0.00005 0.00006 0.00002 0.00002 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00000 0.00011 0.00013 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00009 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00016 0.00013 -0.00008 0.00007 0.00001 0.00005 -0.00007 0.00000 -0.00003 0.00000 0.00003 0.00023 -0.00013 -0.00010 0.00016 -0.00017 0.00001 -0.00017 0.00008 0.00010 0.00004 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0.00029 0.00037 0.00036 0.00016 0.00003 0.00005 0.00008 0.00002 0.00009 0.00014 0.00021 -0.00006 -0.00003 0.00004 -0.00002 -0.00012 0.00006 -0.00010 0.00008 -0.00012 0.00003 -0.00013 0.00002 -0.00026 -0.00029 -0.00024 -0.00027 -0.00004 0.00002 -0.00017 -0.00011 -0.00006 -0.00025 0.00006 -0.00012 0.00030 0.00013 0.00024 0.00006 0.00007 -0.00007 0.00023 0.00009 0.00091 0.00084 0.00101 0.00094 0.00009 0.00007 -0.00001 -0.00003 -0.00010 -0.00019 -0.00001 -0.00010 0.00004 0.00002 0.00006 0.00003 -0.00001 0.00006 0.00009 0.00015 2.66910 2.81013 2.67127 2.80023 2.65515 2.79756 2.37968 2.61517 2.49005 2.65540 1.94917 2.58067 2.58680 2.68783 2.68094 2.77016 2.70271 2.69098 2.65127 2.66832 2.06594 2.07021 2.09815 2.85641 2.68195 2.67787 2.08642 2.08850 2.07965 2.08791 2.09053 2.07951 2.09220 2.08220 2.07964 2.67187 2.07136 2.66608 2.06717 2.07085 2.06994 1.99081 2.00598 2.04824 2.04113 2.10426 2.10104 2.07580 2.03943 2.08684 2.12111 2.07508 2.11731 2.08788 2.07798 2.10420 2.06508 2.11179 2.15406 2.03749 2.08828 2.08953 2.09998 2.09367 2.10992 2.11721 2.05595 2.11523 2.13533 2.03263 2.17284 2.05244 2.05725 1.92703 1.91567 1.83865 1.92585 1.93197 1.92295 1.93731 1.91940 1.83763 1.92132 1.92952 1.91713 1.91986 1.93650 1.83059 1.92281 1.91713 1.93510 2.16093 2.13048 1.99158 2.07580 2.13110 2.07533 2.07924 2.08247 2.12143 2.15795 2.02023 2.10498 2.15646 2.01885 2.10787 -1.15950 1.98743 1.02279 -1.10403 3.10925 -1.15144 2.05926 1.03449 -1.09593 3.12288 0.93771 -2.29229 1.08668 -1.04541 -3.13583 -3.09555 -0.02414 -3.13947 -0.00005 0.06580 -3.09623 -3.00662 0.11454 -0.01343 3.12009 0.00696 -3.13268 0.02404 -3.11680 -3.13623 0.00612 -0.03309 3.12526 3.12668 0.00185 -0.01734 3.12630 3.10570 -0.03384 0.01065 3.08127 -3.13624 -0.06563 -0.03998 -3.09072 3.10682 0.05608 3.09760 -0.04475 0.02543 -3.11691 -3.06422 0.06118 -0.00753 3.11787 -2.70131 0.46032 0.40052 -2.72104 3.11848 0.02445 0.01675 -3.07728 -3.12721 0.00454 -0.02269 3.10906 0.00152 -3.13161 3.09710 -0.03604 0.01121 -3.13243 -3.12032 0.01924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.003578 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007122e-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 R40 R41 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 23 9 16 10 17 11 18 19 6 14 19 36 22 23 12 13 14 10 11 12 13 24 25 26 19 20 21 27 28 29 30 31 32 33 34 35 22 37 23 38 39 40 1.4125 1.4871 1.4135 1.4818 1.405 1.4804 1.2593 1.3839 1.3177 1.4051 1.0314 1.3656 1.3689 1.4223 1.4187 1.4659 1.4302 1.424 1.403 1.412 1.0933 1.0955 1.1103 1.5116 1.4192 1.417 1.1041 1.1052 1.1005 1.1049 1.1063 1.1004 1.1071 1.1018 1.1005 1.4139 1.0961 1.4108 1.0939 1.0958 1.0954 -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 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 A64 A65 9 10 11 6 5 5 19 22 12 12 13 1 1 10 2 2 9 3 3 9 8 8 10 8 8 11 5 5 8 19 19 20 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 4 4 6 15 15 22 15 15 23 7 7 20 7 7 21 1 2 3 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 17 18 14 19 36 36 23 13 14 14 10 11 11 9 12 12 9 13 13 10 24 24 11 25 25 8 26 26 20 21 21 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 15 15 22 37 37 23 38 38 20 39 39 21 40 40 114.0534 114.9305 117.3625 116.9446 120.5629 120.3767 118.9411 116.851 119.5693 121.5309 118.8913 121.2981 119.6355 119.0658 120.5565 118.3268 120.9955 123.4294 116.734 119.6437 119.719 120.3219 119.9591 120.8909 121.305 117.7975 121.1905 122.3477 116.4617 124.4955 117.5961 117.8708 110.4078 109.763 105.347 110.3455 110.6914 110.1767 110.9959 109.9769 105.2879 110.0827 110.5551 109.8442 109.998 110.9578 104.8845 110.1714 109.8412 110.8706 123.8107 122.0593 114.1192 118.9349 122.1099 118.9002 119.1328 119.3152 121.5496 123.6407 115.7509 120.6068 123.5559 115.6708 120.7732 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 9 9 9 17 17 10 10 10 18 18 11 11 11 14 14 6 6 5 5 36 36 23 23 22 22 13 13 14 14 12 12 14 14 12 12 13 13 1 1 11 11 1 1 10 10 2 2 9 9 3 3 9 9 20 20 21 21 19 19 21 21 19 19 20 20 15 15 37 37 15 15 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 9 9 16 16 16 10 10 17 17 17 11 11 18 18 18 6 6 14 14 19 19 19 19 22 22 23 23 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 11 27 28 29 9 12 30 31 32 9 13 33 34 35 19 36 8 26 4 15 4 15 20 39 21 40 10 24 10 24 11 25 11 25 5 26 5 26 2 12 2 12 3 13 3 13 8 24 8 24 8 25 8 25 4 6 4 6 22 37 22 37 23 38 23 38 7 39 7 39 7 40 7 -66.4782 113.8199 58.6375 -63.2233 178.1785 -65.9431 118.0203 59.3109 -62.7522 178.9659 53.7148 -131.3611 62.2452 -59.9188 -179.6905 -177.3711 -1.3847 -179.8812 -0.0071 3.7685 -177.4062 -172.2749 6.5504 -0.766 178.7696 0.3968 -179.4882 1.3841 -178.583 -179.6867 0.3462 -1.8895 179.0624 179.1529 0.1048 -0.9786 179.1402 177.9577 -1.9235 0.6128 176.5426 -179.6836 -3.7539 -2.2874 -177.0711 178.004 3.2203 177.4618 -2.571 1.4435 -178.5893 -175.5711 3.5095 -0.4447 178.6359 -154.8257 26.3259 22.8905 -155.958 178.6707 1.3965 0.9603 -176.3139 -179.1701 0.271 -1.2993 178.1419 0.0847 -179.4292 177.4475 -2.0665 0.6424 -179.4782 -178.7858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 298.1888999999998 AuxInfo=1/0/N:17,18,16,20,21,22,23,12,13,14,8,15,10,11,9,19,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:40OOOO1N2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2s9;s3s9;s8s10;s8s11;s5s8;;s1;s2;s3;s4s6s15;s15;s15;s7s20;s7s21;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901377 0.000000 2.945172 4.942972 0.000000 8.624726 6.553003 8.564358 0.000000 6.456391 5.065805 5.920757 2.773657 0.000000 7.803090 6.393895 7.049516 2.333751 1.369110 0.000000 12.814945 11.237236 11.827668 5.072866 6.369230 5.012188 0.000000 4.214690 3.642089 3.610069 5.009514 2.399863 3.664563 8.648279 0.000000 1.392002 2.460817 2.493727 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2.963856 5.424343 1.480424 9.902643 7.193469 8.316682 13.202414 4.820502 3.086767 4.445077 2.465318 5.159357 3.593376 6.035716 10.737169 4.120811 5.537265 0.000000 8.888965 7.189281 8.467586 1.259278 2.422211 1.405130 4.368629 4.847256 7.520818 6.554838 7.303610 5.165361 6.070826 3.598413 1.511586 9.413818 8.145187 9.586065 0.000000 10.708610 9.417601 9.688858 3.697257 4.306536 2.945060 2.450173 6.468413 9.298097 8.572767 8.754199 7.179596 7.379188 5.025195 1.419243 11.391238 10.301534 10.787409 2.594051 0.000000 11.354826 9.567881 10.847514 2.879585 4.893494 3.699072 2.449335 7.298839 9.991584 9.013012 9.737916 7.633777 8.463160 5.983833 1.417043 11.799697 10.536029 12.012577 2.505472 2.429523 0.000000 12.101810 10.824821 10.982282 4.842991 5.711032 4.339425 1.365624 7.853202 10.689952 9.983296 10.101595 8.589692 8.711896 6.399777 2.440300 12.778442 11.707472 12.084514 3.863084 1.413896 2.765867 0.000000 12.650830 10.947853 11.972507 4.276465 6.145055 4.859038 1.368880 8.519548 11.270785 10.345563 10.927568 8.954554 9.607266 7.143767 2.438235 13.125272 11.903976 13.143015 3.804951 2.767581 1.410823 2.329688 0.000000 4.640985 2.636887 5.340783 4.266763 2.597773 3.929126 8.902016 2.188215 3.454495 2.166908 3.939151 1.093251 3.448696 2.757881 6.049400 5.113759 3.696106 6.228587 4.558662 6.801643 6.971271 8.203171 8.336140 0.000000 4.602234 5.326455 2.571792 6.842288 4.032318 4.879866 9.555453 2.197252 3.430911 3.913403 2.153314 3.457897 1.095504 2.718456 7.226262 5.522603 6.126159 3.787156 6.252554 7.191465 8.522785 8.448991 9.559274 4.369662 0.000000 6.273815 5.885877 4.903137 4.744155 2.129456 2.555983 7.159039 2.198205 4.890170 4.641001 4.068112 3.490219 2.657960 1.110292 4.820129 7.044734 6.849731 6.095848 3.959166 4.809063 6.129651 6.098001 7.140773 3.852385 2.419927 0.000000 2.139023 2.419794 4.641838 8.708537 6.840183 8.192700 13.261493 4.974248 2.708654 2.832380 3.957917 4.073076 4.921876 6.331333 10.450446 1.104087 3.037174 5.011483 8.995181 11.135155 11.334377 12.527246 12.693763 4.609384 5.892368 7.073158 0.000000 2.131719 3.776546 3.645887 9.318875 7.117901 8.398976 13.446710 4.998101 2.733704 3.513668 3.426716 4.578080 4.514287 6.340810 10.744083 1.105181 4.496269 4.151838 9.385896 11.275694 11.711855 12.632119 13.002809 5.368314 5.259287 6.837538 1.813539 0.000000 2.070930 3.887430 4.488749 10.300855 8.195699 9.546379 14.674134 6.048874 3.326837 4.060873 4.328646 5.392492 5.599001 7.485591 11.898511 1.100505 4.007344 4.415706 10.477672 12.452816 12.874615 13.843951 14.205422 6.110851 6.420523 8.070707 1.813494 1.808743 0.000000 2.426863 2.142337 4.957139 8.590383 6.779362 8.143748 13.179667 5.008084 2.847001 2.734123 4.143369 3.988903 5.053018 6.353332 10.362553 3.041735 1.104886 4.804136 8.904229 10.943271 11.346973 12.354148 12.696459 4.436609 6.061147 7.157493 2.825459 4.066897 3.293384 0.000000 3.768832 2.130614 5.723416 7.325364 5.852009 7.140909 11.965619 4.613116 3.511518 2.744687 4.624674 3.467979 5.075522 5.704028 9.175058 4.494666 1.106269 5.767006 7.732031 9.799548 10.113279 11.190184 11.453439 3.560910 6.092017 6.618892 4.061333 5.382399 4.976533 1.812187 0.000000 3.893722 2.065532 6.448891 8.146501 6.883410 8.206369 13.044137 5.624597 4.059071 3.331167 5.424377 4.313933 6.070442 6.790727 10.202502 4.017228 1.100423 6.512835 8.705555 10.981583 11.008233 12.375567 12.396407 4.325606 7.149152 7.758448 3.302038 4.988135 4.320488 1.812591 1.805897 0.000000 3.500334 5.607829 2.130368 9.740930 7.058761 8.135218 12.923860 4.809321 3.424979 4.607384 2.775697 5.194234 3.660895 5.931471 10.506030 4.845869 5.559673 1.107139 9.394310 10.481522 11.820855 11.764367 12.921948 6.217431 3.802878 5.970584 5.621845 5.026469 5.161391 4.871526 5.578993 6.587781 0.000000 2.258095 4.957730 2.138364 10.158844 7.557718 8.775497 13.786674 5.153968 2.857436 4.222840 2.771399 5.195665 4.102119 6.498153 11.214452 3.365892 4.925221 1.101842 9.973149 11.382792 12.440215 12.719728 13.633126 6.220319 4.528711 6.721354 4.298043 3.584559 3.483463 4.066992 5.291135 5.813511 1.811387 0.000000 3.853526 6.447301 2.059065 10.784008 8.025783 9.081523 13.853058 5.679076 4.074909 5.463715 3.338452 6.137654 4.354245 6.807908 11.481283 4.812508 6.587164 1.100500 10.394721 11.453481 12.772192 12.706887 13.856585 7.221615 4.333162 6.732686 5.793829 4.683286 4.990056 5.810938 6.853962 7.532117 1.806639 1.813598 0.000000 8.239306 7.211669 7.179312 3.250721 2.103019 1.031447 4.890770 3.983992 6.828468 6.221308 6.236332 4.855868 4.857154 2.518829 2.569822 8.902824 8.197231 8.349371 2.107356 2.584120 3.907087 3.914216 4.850603 4.695284 4.717959 2.298623 8.725167 8.738336 9.967531 8.735413 7.836555 8.961754 8.156623 8.922233 9.020928 0.000000 10.114755 9.046778 8.922899 4.068278 3.972001 2.725331 3.418212 5.893886 8.706716 8.097995 8.061378 6.738135 6.676952 4.465044 2.206701 10.897960 9.873867 9.969095 2.875640 1.096117 3.442534 2.167618 3.861178 6.497995 6.405655 4.110945 10.730150 10.789816 11.938550 10.433590 9.348192 10.633548 9.612936 10.618383 10.605264 2.144007 0.000000 11.259099 9.274870 11.013196 2.569890 4.997151 4.006062 3.435610 7.384681 9.940952 8.864180 9.832972 7.530669 8.636517 6.188027 2.173141 11.598664 10.261933 12.183037 2.680766 3.423433 1.093903 3.859446 2.191362 6.761643 8.820323 6.501060 11.044277 11.539167 12.663600 11.134311 9.886984 10.636397 12.042381 12.522020 12.986673 4.433949 4.357748 0.000000 12.590334 11.499732 11.264656 5.819024 6.376978 5.039136 2.089536 8.355592 11.181056 10.577494 10.484243 9.205509 9.083331 6.907271 3.441336 13.340704 12.342300 12.325350 4.771341 2.185802 3.861140 1.095847 3.305713 8.912585 8.706873 6.461718 13.164307 13.176365 14.392690 12.927200 11.798034 13.067551 11.959117 13.030727 12.886725 4.458161 2.501867 4.954395 0.000000 13.523162 11.708338 12.945681 4.963137 7.063461 5.827246 2.091110 9.453157 12.160503 11.184882 11.875581 9.809647 10.577330 8.109094 3.439349 13.930715 12.677488 14.133316 4.688228 3.862414 2.184393 3.304138 1.095361 9.132621 10.564240 8.152645 13.447205 13.806097 15.010477 13.510893 12.246028 13.106105 13.936770 14.592109 14.857995 5.879202 4.955136 2.543702 4.173189 0.000000 0.6605389 0.0782976 0.0716873 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= 247 249 249 249 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11211 LenP2D= 34979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1083.23977977773 -1083.12699284074 0.112786936991 -1083.45343689636 -0.326444055622 -1083.50819474522 -0.054757848857 -1083.55930738756 -0.051112642341 -1083.56499137168 -0.005683984124 -1083.56550346595 -0.000512094270 -1083.56558575122 -0.000082285267 -1083.56559750079 -0.000011749569 -1083.56569630372 -0.000098802927 -1083.56570127312 -0.000004969400 -1083.56569827295 0.000003000168 -1083.56570257828 -0.000004305333 -1083.56570267500 -0.000000096714 -1083.56570267752 -0.000000002522 -1083.56570267773 -0.000000000211 -1083.56570267772 0.000000000006 -1083.56570267777 -0.000000000044 -1083.56570268 18 1.079664074251e+03 -6.045098221591e+03 2.124602679069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88728957e+00 -1.21817696e+00 -5.77384237e-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 35 36 37 38 39 40 8 8 8 8 7 7 7 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 0.005791220 0.005624940 0.004458538 0.004162474 0.002369119 -0.010777470 0.004162313 -0.008766775 0.003045903 0.018346197 0.073463051 -0.000399921 0.001770154 0.003032453 -0.001327386 -0.008133906 0.010193174 -0.000981772 -0.011843434 -0.003914889 -0.000473826 -0.018437646 -0.009851605 -0.000371186 -0.008738464 -0.004576651 0.007281790 -0.018293764 -0.004605114 -0.004402159 -0.017384065 -0.002062200 0.000890130 -0.000578508 0.007522594 -0.001466959 0.001114824 0.003290036 -0.004023247 0.017636357 0.005009025 0.001884852 0.014326575 0.005383002 0.000535513 0.008404570 0.006053914 0.004463468 0.002791020 0.009101203 -0.005671149 0.001562402 -0.009927215 0.009506650 -0.010770404 -0.078843710 0.000703490 -0.005662383 -0.001543488 0.008558976 -0.004983653 -0.001510347 -0.008949432 -0.003080099 -0.001109401 0.005021515 -0.002568301 -0.001109546 -0.005343557 0.000156834 -0.000709662 -0.000172478 -0.000547059 -0.004190323 0.001136367 -0.006713108 -0.003956307 0.001438847 -0.000481697 0.003309080 -0.005775121 0.001039264 -0.006709890 -0.006604048 0.006710890 0.000900892 -0.007452888 0.003980395 0.000592843 0.003334648 -0.000814332 0.004402525 0.007410015 0.004784361 0.006766492 0.004474715 0.004567458 -0.000026923 0.001916791 0.008325121 -0.000685095 -0.003124900 0.008155228 -0.001903210 0.001036706 -0.002879354 -0.002268071 -0.000006452 0.001441471 0.000548074 0.003315218 0.001699723 0.000534473 -0.003137769 0.000521079 0.000085385 -0.000953707 0.000460248 0.000088147 0.001001294 0.078843710 0.011590815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.58962606778 -1083.58963588102 -0.000009813232 -1083.58963555535 0.000000325670 -1083.58963594031 -0.000000384960 -1083.58963594619 -0.000000005886 -1083.58963594993 -0.000000003738 -1083.58963595024 -0.000000000312 -1083.58963595029 -0.000000000043 -1083.58963595028 0.000000000010 -1083.58963595 9 1.078579565316e+03 -5.999184014575e+03 2.102301050471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 V V V V V V V V V V V V V V V V V V V V V V -18.794814 -18.787064 -18.785774 -18.750441 -14.078806 -14.053259 -14.013583 -10.020418 -9.973122 -9.971427 -9.969925 -9.956880 -9.952670 -9.951754 -9.949351 -9.948327 -9.944215 -9.941312 -9.939733 -9.932307 -9.929504 -9.916280 -9.908741 -0.977779 -0.977390 -0.959491 -0.948868 -0.932004 -0.878338 -0.806413 -0.780927 -0.752602 -0.708669 -0.701253 -0.694690 -0.653470 -0.633780 -0.624433 -0.614422 -0.592040 -0.580987 -0.559992 -0.551111 -0.537621 -0.504714 -0.489493 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0.395807 0.403603 0.406935 0.411594 0.420667 0.425178 0.433208 0.435399 0.443085 0.446872 0.453687 0.465422 0.477779 0.480054 0.489433 0.511433 0.518899 0.527073 0.547365 0.562532 0.568566 0.576315 0.586873 0.596536 0.602717 0.606275 0.612664 0.620248 0.633939 0.643433 0.652184 0.662009 0.667581 0.707816 0.731487 0.735402 0.757992 0.779189 0.786266 0.793259 0.817818 0.826519 0.832251 0.835489 0.848694 0.864535 0.873748 0.892126 0.901162 0.906075 0.916690 0.924746 0.926851 0.935199 0.952157 0.963239 0.974268 0.994107 1.011691 1.017942 1.046724 1.059154 1.066100 1.071032 1.078929 1.093721 1.102396 1.118985 1.125829 1.136606 1.139279 1.145613 1.160193 1.165789 1.168507 1.172395 1.196377 1.202353 1.277737 1.293736 1.327896 1.357088 1.406284 1.472218 1.527440 1.676372 1.704103 1.739270 1.766504 22.267867 22.277404 22.493638 22.496537 22.508461 22.515811 22.521919 22.528558 22.573456 22.583522 22.605870 22.649032 22.659985 22.700290 22.710501 22.780866 31.418256 31.492956 31.528272 41.534638 41.542191 41.551387 41.568400 29.117536 29.117322 29.117452 29.117298 22.044921 22.046485 22.046717 15.956746 15.955697 15.955221 15.955381 15.953543 15.955589 15.954380 15.955590 15.958485 15.958541 15.958465 15.954175 15.954542 15.953770 15.953364 15.952927 2.252889 2.402813 2.535957 2.651037 2.404589 1.830723 1.858532 1.724960 1.786721 1.667763 1.769684 1.727139 1.633526 1.652595 1.638618 1.747080 1.629815 1.681284 1.593359 1.637946 1.682182 1.403203 1.368891 1.573672 1.706347 1.572500 1.555115 1.382977 1.528180 1.249972 1.387893 1.355034 1.220319 1.285124 1.407822 1.399945 1.352239 1.267313 1.237127 1.156060 1.670189 1.930726 1.315563 1.350248 1.461683 1.511411 1.930538 1.732309 1.711906 1.538189 2.059484 1.464377 1.782387 1.860802 1.981946 2.173948 2.269726 2.021474 1.828260 1.881525 1.754402 1.769188 1.436369 1.617946 1.968537 2.052691 1.975376 1.434759 1.925216 2.020519 1.963790 1.779289 1.716340 1.277309 1.334818 1.603136 1.606484 1.392957 1.331521 1.742552 1.358485 1.336599 1.282791 1.332060 1.408446 1.310064 1.570637 1.660884 1.534987 1.556561 1.044677 1.494415 1.252339 2.037044 1.931841 1.422602 1.175668 1.688211 1.629157 1.769620 1.375445 1.311469 1.378091 1.598256 1.606060 1.272125 1.226152 1.512623 1.663675 1.599480 1.576470 1.782936 2.214420 2.129725 1.782445 2.027418 1.550033 1.673340 1.965118 1.837669 1.769852 1.459013 1.778892 1.815628 1.756011 1.865240 1.851049 2.030945 1.994647 1.890678 2.032014 2.083904 1.955373 2.151708 2.413709 2.356109 1.723295 1.937307 1.859023 2.219834 1.808943 2.818682 1.863911 2.561125 2.020824 2.574470 2.155281 1.777085 2.001139 2.412902 2.690190 2.579153 2.385492 2.615893 2.572633 2.362508 2.120118 2.336811 2.536559 2.509190 2.057901 2.299309 2.191530 2.524944 2.476863 2.573410 2.620096 2.587546 2.372619 2.534073 2.649259 2.745818 2.673572 2.700102 2.709525 2.964671 2.668435 2.964761 2.853096 2.754379 2.862282 2.752292 2.803769 2.780532 2.770047 2.843483 2.763086 2.852920 3.039902 2.585467 2.794560 2.625721 2.718487 2.831385 2.795615 2.628043 2.783905 2.946911 2.744740 2.735397 2.814647 2.543376 2.682965 2.700925 2.690222 2.856827 2.724891 3.058095 3.064280 2.734882 3.371592 2.999642 3.552274 3.956980 5.138247 5.382019 5.417901 5.448278 57.409126 57.412605 57.405244 57.406327 57.398283 57.405295 57.392032 57.392668 57.408008 57.394366 57.404505 57.397080 57.389945 57.384485 57.399674 57.383619 80.093557 80.070087 80.046588 105.843347 105.844852 105.840911 105.840435 1.078579565316D+03 PT12834.800S 2018-04-15T02:11:15.000+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 35 36 37 38 39 40 O O O O N N N 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 -0.307127 -0.284438 -0.257582 -0.142280 0.079556 -0.398729 0.005073 0.533221 0.019310 0.290060 0.252517 -0.551611 -0.577066 -0.394555 0.274929 -0.536137 -0.540484 -0.503939 0.128830 -0.327834 -0.327259 -0.315634 -0.315894 0.298541 0.257107 0.218770 0.261838 0.221524 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1.20235 1.27774 1.29374 1.32790 1.35709 1.40628 1.47222 1.52744 1.67637 1.70410 1.73927 1.76650 22.26787 22.27740 22.49364 22.49654 22.50846 22.51581 22.52192 22.52856 22.57346 22.58352 22.60587 22.64903 22.65998 22.70029 22.71050 22.78087 31.41826 31.49296 31.52827 41.53464 41.54219 41.55139 41.56840 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 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0.80809 -0.13683 -0.29881 0.12178 1.17438 0.81392 0.75994 0.35631 0.76127 0.91940 0.86776 0.00598 0.09056 0.20552 1.17442 0.81387 0.76542 0.34494 0.93676 0.78757 0.81400 -0.12942 0.00944 0.18144 1.17442 0.81388 0.76585 0.35301 0.89325 0.81435 0.83135 -0.10196 0.01876 0.18559 1.17432 0.81395 0.74608 0.60917 0.92012 0.91363 0.79815 0.17691 0.18089 0.22007 1.17433 0.81399 0.74580 0.59404 0.90496 0.91663 0.80821 0.19838 0.17440 0.23508 1.17437 0.81406 0.76661 0.52503 0.91368 0.88846 0.79804 0.06186 0.21886 0.23465 1.17440 0.81396 0.76070 0.43466 0.90399 0.82842 0.86027 -0.06293 0.04740 -0.03716 1.17438 0.81430 0.74739 0.69925 0.93215 0.97934 0.71116 0.18363 0.20209 0.08037 1.17438 0.81431 0.74694 0.69580 0.90266 0.86621 0.85711 0.16802 0.14617 0.15445 1.17438 0.81431 0.74831 0.69311 0.81771 0.97812 0.83081 0.12948 0.20622 0.13076 1.17450 0.81406 0.79034 0.22133 0.89174 0.83477 0.77113 0.10719 0.06387 0.14644 1.17437 0.81404 0.75100 0.55565 0.92623 0.82522 0.86760 0.09084 0.16045 0.14493 1.17439 0.81401 0.75617 0.56401 0.91057 0.83637 0.86522 -0.02659 0.19273 0.19542 1.17444 0.81417 0.76925 0.49441 0.89037 0.83270 0.85556 0.14241 0.18793 0.16620 1.17444 0.81418 0.77025 0.49699 0.94234 0.80049 0.83516 0.16535 0.17189 0.15095 0.50554 0.19136 0.51060 0.23878 0.51349 0.27552 0.50876 0.23029 0.51220 0.25459 0.51409 0.25727 0.50991 0.24199 0.51248 0.26149 0.51380 0.25322 0.51280 0.27281 0.50793 0.22851 0.51401 0.25548 0.49375 0.21763 0.51434 0.26266 0.50750 0.21946 0.51560 0.24015 0.51532 0.23661 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 39 40 O O O O N N N 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 -0.308495 -0.302973 -0.289798 -0.215398 0.064889 -0.408972 -0.001480 0.553420 0.044951 0.301562 0.251502 -0.553288 -0.565812 -0.395617 0.276278 -0.524068 -0.526053 -0.523206 0.184628 -0.310335 -0.282307 -0.327442 -0.322052 0.303106 0.250619 0.210990 0.260944 0.233216 0.228632 0.248093 0.226036 0.232984 0.214392 0.263559 0.230513 0.288622 0.223007 0.273039 0.244249 0.248064 0.00000 1.70489336e+00 -9.60339789e-01 9.82815680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3334 -2.4409 2.4981 5.5657 -129.2914 -133.7067 -128.7485 10.7705 0.7738 -2.0155 1.2908 -3.1245 1.8337 10.7705 0.7738 -2.0155 389.6802 41.3656 0.7957 22.4990 64.7083 -25.0636 2.1698 -4.6281 20.2771 13.8010 -17530.9678 -1515.5448 -706.6349 -429.6077 -175.5318 134.8792 301.2228 -342.8372 277.1975 -2922.5674 -2550.1894 -365.3002 -117.9506 -120.2542 -59.7526 0 -1083.589636 4.324E-9 1.79E-5 0.9596945,-2.3229743,1.3632798,8.0076311,0.5753069,-1.4984745 C01 [X(C16H17N3O4)] 1.7048934 -0.9603398 0.9828157 @ -0.000031330 -0.000066462 -0.000005504 -0.000050599 0.000016523 -0.000015062 0.000034887 -0.000002057 0.000005815 0.000009628 0.000012063 -0.000001146 -0.000007378 -0.000005323 0.000000798 0.000011646 -0.000014323 0.000013791 -0.000007974 0.000004158 -0.000008564 -0.000000412 -0.000010781 0.000010501 0.000061563 0.000034225 0.000004000 0.000000551 -0.000049201 0.000004879 -0.000036143 -0.000004222 0.000000081 0.000002874 0.000006912 -0.000022434 0.000002206 0.000010058 0.000013425 0.000009107 0.000008419 -0.000006543 0.000048830 -0.000025806 0.000049003 0.000019705 0.000020116 0.000007453 0.000042672 0.000033193 0.000024683 -0.000011318 -0.000019595 -0.000010790 -0.000054018 0.000020687 -0.000029105 -0.000018888 -0.000000521 0.000001042 -0.000002616 0.000006728 -0.000030267 0.000009982 0.000001441 -0.000001366 -0.000007038 -0.000001891 0.000010105 0.000001038 -0.000001374 0.000000926 0.000004734 -0.000003079 0.000001852 -0.000001514 -0.000001078 -0.000002008 -0.000002982 -0.000006633 -0.000005395 -0.000003425 -0.000003367 0.000000463 -0.000001186 -0.000000836 0.000001580 -0.000008072 0.000008856 0.000004974 0.000000495 -0.000000996 -0.000006448 -0.000000417 0.000002300 -0.000001585 -0.000001172 0.000006405 0.000009231 -0.000007049 0.000018625 -0.000010657 -0.000010185 -0.000000081 -0.000003135 -0.000008023 -0.000004463 -0.000002321 0.000010312 0.000005809 -0.000003420 -0.000000119 0.000004047 0.000005246 0.000000252 0.000001728 -0.000000169 0.000001375 -0.000000203 -0.000003930 298.1888999999998 AuxInfo=1/0/N:17,18,16,20,21,22,23,12,13,14,8,15,10,11,9,19,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:40OOOO1N2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2s9;s3s9;s8s10;s8s11;s5s8;;s1;s2;s3;s4s6s15;s15;s15;s7s20;s7s21;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000287880 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1888999999998 0 1 AuxInfo=1/0/N:17,18,16,20,21,22,23,12,13,14,8,15,10,11,9,19,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:40OOOO1N2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2s9;s3s9;s8s10;s8s11;s5s8;;s1;s2;s3;s4s6s15;s15;s15;s7s20;s7s21;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2720.inp" -scrdir="/scratch/" chk=000287880-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287880 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 16 16 16 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 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| 0.000192 0.000041 0.048472 0.014070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.758094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1734.7137460560 264 620 264 83 83 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 40 40 40 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 0 0 298.1888999999998 AuxInfo=1/0/N:17,18,16,20,21,22,23,12,13,14,8,15,10,11,9,19,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:40OOOO1N2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2s9;s3s9;s8s10;s8s11;s5s8;;s1;s2;s3;s4s6s15;s15;s15;s7s20;s7s21;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882637 0.000000 2.897391 4.958517 0.000000 8.838776 6.796658 8.828894 0.000000 6.525033 5.161210 6.082042 2.814258 0.000000 7.867740 6.528676 7.175346 2.351466 1.383896 0.000000 13.015172 11.538695 12.059986 5.111152 6.517354 5.150689 0.000000 4.256472 3.723797 3.713431 5.120003 2.426066 3.674195 8.789609 0.000000 1.412492 2.469616 2.491236 7.540482 5.135929 6.467104 11.610559 2.844798 0.000000 2.477805 1.413508 3.773069 6.402334 4.294666 5.676364 10.804619 2.443343 1.430203 0.000000 2.451940 3.758952 1.405027 7.560690 4.885511 6.083102 11.117289 2.462419 1.423980 2.460081 0.000000 3.759335 2.418340 4.247704 5.087754 2.893445 4.276391 9.401714 1.422328 2.465865 1.402987 2.845927 0.000000 3.738974 4.231112 2.398523 6.469490 3.693513 4.784695 9.745310 1.418696 2.451650 2.818145 1.412038 2.455044 0.000000 5.721391 4.938352 4.879063 4.124065 1.317672 2.303043 7.351458 1.465901 4.310197 3.796143 3.789315 2.520440 2.484179 0.000000 10.271851 8.684859 9.600952 2.427227 3.747242 2.448500 2.859014 6.117579 8.882215 7.994696 8.530953 6.594785 7.219817 4.746135 0.000000 1.487071 3.101252 3.875080 9.260121 7.137371 8.479654 13.596037 5.022118 2.432854 3.104707 3.485224 4.376862 4.655107 6.439134 10.827002 0.000000 3.098667 1.481765 5.457804 7.724307 6.164768 7.512380 12.459954 4.708270 3.101521 2.441180 4.414270 3.492920 5.063328 5.935424 9.625432 3.558513 0.000000 2.963857 5.424343 1.480424 9.902643 7.193470 8.316683 13.202414 4.820503 3.086767 4.445077 2.465319 5.159357 3.593376 6.035717 10.737169 4.120811 5.537265 0.000000 8.888965 7.189280 8.467586 1.259278 2.422210 1.405129 4.368629 4.847256 7.520817 6.554838 7.303609 5.165361 6.070826 3.598412 1.511587 9.413818 8.145188 9.586065 0.000000 10.708610 9.417600 9.688858 3.697257 4.306536 2.945060 2.450172 6.468413 9.298096 8.572767 8.754198 7.179596 7.379187 5.025194 1.419243 11.391238 10.301534 10.787409 2.594051 0.000000 11.354826 9.567881 10.847514 2.879585 4.893495 3.699073 2.449335 7.298840 9.991584 9.013012 9.737916 7.633778 8.463160 5.983833 1.417044 11.799697 10.536029 12.012578 2.505473 2.429523 0.000000 12.101811 10.824821 10.982282 4.842992 5.711033 4.339425 1.365623 7.853203 10.689952 9.983297 10.101595 8.589693 8.711896 6.399777 2.440300 12.778442 11.707473 12.084515 3.863085 1.413897 2.765867 0.000000 12.650830 10.947853 11.972507 4.276465 6.145055 4.859038 1.368879 8.519548 11.270785 10.345563 10.927568 8.954555 9.607266 7.143766 2.438236 13.125273 11.903977 13.143016 3.804951 2.767581 1.410823 2.329688 0.000000 4.640985 2.636886 5.340783 4.266763 2.597773 3.929126 8.902016 2.188214 3.454494 2.166907 3.939150 1.093251 3.448696 2.757881 6.049400 5.113759 3.696106 6.228587 4.558663 6.801643 6.971271 8.203172 8.336141 0.000000 4.602235 5.326455 2.571792 6.842288 4.032319 4.879866 9.555452 2.197253 3.430911 3.913403 2.153314 3.457897 1.095504 2.718457 7.226262 5.522604 6.126159 3.787156 6.252554 7.191465 8.522786 8.448991 9.559274 4.369662 0.000000 6.273815 5.885877 4.903137 4.744155 2.129457 2.555983 7.159039 2.198205 4.890170 4.641001 4.068111 3.490219 2.657959 1.110292 4.820129 7.044734 6.849731 6.095848 3.959166 4.809063 6.129651 6.098002 7.140774 3.852385 2.419927 0.000000 2.139023 2.419794 4.641838 8.708537 6.840183 8.192701 13.261493 4.974248 2.708655 2.832381 3.957917 4.073076 4.921877 6.331334 10.450447 1.104087 3.037173 5.011483 8.995181 11.135155 11.334378 12.527247 12.693763 4.609384 5.892368 7.073158 0.000000 2.131720 3.776546 3.645887 9.318875 7.117901 8.398976 13.446710 4.998100 2.733704 3.513668 3.426717 4.578080 4.514288 6.340810 10.744083 1.105182 4.496268 4.151838 9.385896 11.275694 11.711855 12.632119 13.002809 5.368314 5.259287 6.837538 1.813540 0.000000 2.070930 3.887430 4.488749 10.300854 8.195699 9.546380 14.674134 6.048873 3.326838 4.060873 4.328646 5.392492 5.599001 7.485592 11.898511 1.100505 4.007343 4.415706 10.477672 12.452816 12.874615 13.843952 14.205422 6.110850 6.420523 8.070707 1.813494 1.808743 0.000000 2.426863 2.142337 4.957139 8.590382 6.779362 8.143748 13.179666 5.008084 2.847001 2.734123 4.143369 3.988903 5.053018 6.353332 10.362552 3.041735 1.104885 4.804136 8.904229 10.943270 11.346973 12.354148 12.696459 4.436608 6.061147 7.157492 2.825460 4.066897 3.293384 0.000000 3.768832 2.130615 5.723416 7.325365 5.852010 7.140909 11.965619 4.613116 3.511518 2.744687 4.624674 3.467978 5.075522 5.704029 9.175058 4.494666 1.106270 5.767006 7.732032 9.799548 10.113279 11.190185 11.453440 3.560910 6.092017 6.618893 4.061333 5.382399 4.976533 1.812186 0.000000 3.893722 2.065532 6.448891 8.146501 6.883410 8.206370 13.044137 5.624596 4.059071 3.331167 5.424377 4.313933 6.070443 6.790727 10.202502 4.017227 1.100423 6.512834 8.705555 10.981583 11.008234 12.375568 12.396408 4.325606 7.149152 7.758448 3.302039 4.988135 4.320488 1.812590 1.805897 0.000000 3.500334 5.607829 2.130368 9.740929 7.058761 8.135219 12.923860 4.809321 3.424979 4.607384 2.775698 5.194234 3.660896 5.931471 10.506030 4.845869 5.559673 1.107140 9.394310 10.481522 11.820855 11.764367 12.921949 6.217430 3.802878 5.970584 5.621845 5.026469 5.161392 4.871526 5.578993 6.587781 0.000000 2.258095 4.957730 2.138364 10.158844 7.557718 8.775498 13.786674 5.153969 2.857437 4.222841 2.771400 5.195665 4.102119 6.498154 11.214452 3.365892 4.925221 1.101842 9.973149 11.382793 12.440216 12.719729 13.633126 6.220319 4.528712 6.721355 4.298043 3.584559 3.483463 4.066992 5.291135 5.813511 1.811388 0.000000 3.853526 6.447301 2.059064 10.784007 8.025783 9.081522 13.853057 5.679075 4.074909 5.463715 3.338452 6.137654 4.354245 6.807908 11.481283 4.812508 6.587163 1.100499 10.394720 11.453480 12.772192 12.706887 13.856585 7.221614 4.333161 6.732686 5.793829 4.683286 4.990057 5.810938 6.853962 7.532116 1.806639 1.813597 0.000000 8.239306 7.211669 7.179312 3.250721 2.103019 1.031446 4.890769 3.983993 6.828467 6.221308 6.236332 4.855869 4.857154 2.518828 2.569822 8.902824 8.197232 8.349371 2.107355 2.584120 3.907088 3.914216 4.850603 4.695284 4.717959 2.298623 8.725167 8.738336 9.967531 8.735412 7.836555 8.961755 8.156623 8.922234 9.020928 0.000000 10.114756 9.046778 8.922899 4.068278 3.972001 2.725331 3.418211 5.893886 8.706716 8.097995 8.061377 6.738136 6.676952 4.465044 2.206700 10.897960 9.873868 9.969096 2.875640 1.096117 3.442534 2.167618 3.861177 6.497996 6.405656 4.110946 10.730150 10.789817 11.938550 10.433590 9.348193 10.633549 9.612936 10.618384 10.605263 2.144007 0.000000 11.259099 9.274869 11.013196 2.569890 4.997151 4.006062 3.435611 7.384680 9.940951 8.864179 9.832971 7.530669 8.636516 6.188026 2.173142 11.598663 10.261933 12.183037 2.680766 3.423434 1.093903 3.859447 2.191363 6.761643 8.820323 6.501060 11.044277 11.539167 12.663599 11.134310 9.886984 10.636397 12.042381 12.522020 12.986673 4.433949 4.357748 0.000000 12.590333 11.499731 11.264655 5.819024 6.376978 5.039136 2.089536 8.355591 11.181055 10.577493 10.484242 9.205509 9.083330 6.907270 3.441336 13.340703 12.342300 12.325349 4.771341 2.185802 3.861140 1.095847 3.305713 8.912585 8.706873 6.461718 13.164307 13.176364 14.392690 12.927199 11.798034 13.067551 11.959117 13.030727 12.886724 4.458160 2.501866 4.954395 0.000000 13.523163 11.708338 12.945681 4.963138 7.063462 5.827246 2.091111 9.453157 12.160503 11.184882 11.875581 9.809648 10.577330 8.109094 3.439350 13.930716 12.677489 14.133317 4.688228 3.862414 2.184393 3.304138 1.095361 9.132622 10.564241 8.152645 13.447205 13.806098 15.010477 13.510893 12.246029 13.106105 13.936770 14.592109 14.857995 5.879202 4.955136 2.543702 4.173190 0.000000 C16H17N3O4 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 0 0 298.1888999999998 AuxInfo=1/0/N:17,18,16,20,21,22,23,12,13,14,8,15,10,11,9,19,7,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:40OOOO1N2NN2C3C3C3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s1;s2s9;s3s9;s8s10;s8s11;s5s8;;s1;s2;s3;s4s6s15;s15;s15;s7s20;s7s21;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6605389 0.0782976 0.0716873 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= 14878 NPrTT= 76779 LenC2= 11211 LenP2D= 34979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.42D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1083.27025492109 -1083.05151513474 0.218739786347 -1083.47068157345 -0.419166438709 -1083.53015315476 -0.059471581314 -1083.58085561914 -0.050702464378 -1083.58832253690 -0.007466917756 -1083.58924939310 -0.000926856203 -1083.58938215264 -0.000132759539 -1083.58941954640 -0.000037393763 -1083.58957345001 -0.000153903607 -1083.58957494094 -0.000001490935 -1083.58957008699 0.000004853955 -1083.58957745916 -0.000007372170 -1083.58957773108 -0.000000271919 -1083.58957773569 -0.000000004607 -1083.58957773604 -0.000000000359 -1083.58957773611 -0.000000000065 -1083.58957773612 -0.000000000008 -1083.58957774 18 1.078579763051e+03 -5.999184444238e+03 2.102301357395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.19D+03 2.21D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.52D+02 4.38D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.35D+00 1.00D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.30D-03 4.80D-03. 95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.43D-07 7.00D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.67D-11 3.67D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.07D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 590 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.136 -9.521 218.331 -2.038 8.443 110.669 715.923 -48.639 476.011 -6.448 22.954 176.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4039.100S 2018-04-15T02:28:13.000+02:00 -18.79478 -18.78704 -18.78578 -18.75043 -14.07881 -14.05326 -14.01358 -10.02041 -9.97311 -9.97142 -9.96992 -9.95688 -9.95267 -9.95175 -9.94936 -9.94834 -9.94422 -9.94131 -9.93974 -9.93231 -9.92951 -9.91628 -9.90874 -0.97778 -0.97738 -0.95949 -0.94887 -0.93200 -0.87834 -0.80641 -0.78092 -0.75260 -0.70867 -0.70125 -0.69469 -0.65347 -0.63378 -0.62443 -0.61442 -0.59204 -0.58099 -0.55999 -0.55111 -0.53762 -0.50471 -0.48949 -0.47735 -0.46050 -0.45229 -0.45009 -0.43881 -0.42617 -0.42264 -0.41731 -0.40959 -0.40702 -0.40267 -0.40060 -0.39727 -0.39005 -0.38668 -0.37766 -0.37121 -0.36346 -0.36261 -0.34773 -0.34614 -0.33597 -0.32785 -0.31070 -0.30514 -0.29380 -0.27099 -0.26346 -0.25708 -0.25497 -0.24708 -0.22926 -0.22759 -0.21953 -0.21305 -0.20677 -0.19554 -0.10724 -0.08023 -0.06590 -0.04145 -0.01578 -0.00245 0.01844 0.03251 0.04750 0.05322 0.07181 0.07882 0.08417 0.09475 0.10792 0.11068 0.11409 0.11891 0.12776 0.13106 0.13810 0.14087 0.14548 0.15160 0.15327 0.15707 0.16570 0.16823 0.17180 0.17735 0.17874 0.18349 0.18936 0.19498 0.19729 0.20570 0.21796 0.22244 0.22687 0.23609 0.24115 0.24493 0.25367 0.25809 0.26362 0.26585 0.26964 0.27423 0.28016 0.28354 0.28759 0.28925 0.30020 0.30758 0.30896 0.31323 0.31714 0.32232 0.32625 0.34021 0.34312 0.34842 0.35210 0.36136 0.36674 0.37803 0.37976 0.38309 0.38628 0.39584 0.40361 0.40696 0.41159 0.42067 0.42519 0.43322 0.43540 0.44309 0.44684 0.45368 0.46541 0.47777 0.48005 0.48944 0.51145 0.51890 0.52709 0.54730 0.56255 0.56857 0.57631 0.58687 0.59653 0.60273 0.60628 0.61267 0.62023 0.63394 0.64344 0.65220 0.66201 0.66760 0.70785 0.73152 0.73540 0.75797 0.77919 0.78628 0.79325 0.81783 0.82652 0.83225 0.83549 0.84868 0.86454 0.87374 0.89213 0.90116 0.90608 0.91668 0.92475 0.92684 0.93520 0.95211 0.96325 0.97427 0.99411 1.01169 1.01796 1.04674 1.05913 1.06610 1.07104 1.07891 1.09374 1.10239 1.11897 1.12578 1.13660 1.13928 1.14562 1.16018 1.16579 1.16852 1.17239 1.19636 1.20235 1.27773 1.29369 1.32790 1.35709 1.40626 1.47223 1.52743 1.67634 1.70407 1.73927 1.76650 22.26787 22.27740 22.49364 22.49653 22.50846 22.51581 22.52193 22.52856 22.57346 22.58352 22.60587 22.64903 22.65999 22.70029 22.71051 22.78087 31.41826 31.49296 31.52827 41.53465 41.54220 41.55141 41.56840 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 39 40 O O O O N N N 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 -0.308575 -0.302978 -0.289886 -0.215428 0.064838 -0.409028 -0.001455 0.553306 0.045176 0.301245 0.251682 -0.553022 -0.565806 -0.395543 0.276180 -0.524169 -0.525963 -0.523117 0.184778 -0.310323 -0.282251 -0.327454 -0.322083 0.303084 0.250566 0.210932 0.260977 0.233216 0.228675 0.248068 0.226023 0.232970 0.214368 0.263506 0.230491 0.288635 0.223027 0.273024 0.244235 0.248079 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 22 23 O O O O N N N C C C C C C C C C C C C C C C C -0.308575 -0.302978 -0.289886 -0.215428 0.064838 -0.120393 -0.001455 0.553306 0.045176 0.301245 0.251682 -0.249938 -0.315240 -0.184611 0.276180 0.198699 0.181098 0.185249 0.184778 -0.087295 -0.009227 -0.083219 -0.074005 0.00000 -1.75043102e+00 1.26611468e+00 3.59326832e-01 4.38136349e+02 -9.52094506e+00 2.18330850e+02 -2.03760181e+00 8.44278685e+00 1.10669220e+02 -10.2005 -5.3023 -2.6874 -0.0007 0.0005 0.0008 20.3209 23.6388 30.3371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1987 23.4663 30.2350 45.1189 61.0318 71.9555 76.2833 90.5432 100.3862 117.4139 143.8917 154.8477 159.6882 167.8466 178.8323 182.6497 210.1582 223.8498 246.6001 259.1043 278.4080 319.6553 333.2749 348.7227 365.2016 369.4708 398.4968 424.7893 440.5660 490.4960 506.2270 526.7715 591.5453 620.5481 633.1564 646.9200 655.1291 659.7175 674.9554 689.4423 750.3626 752.9851 771.5622 836.4321 862.8367 869.9421 876.5164 890.1608 917.2250 924.9201 937.4658 949.8297 957.4368 965.3450 987.7382 1015.7146 1023.0031 1040.4422 1061.8065 1086.6853 1109.3810 1110.4620 1113.2793 1115.9279 1140.5600 1149.6507 1157.9918 1158.9749 1193.7078 1210.4977 1218.8924 1242.6161 1296.8916 1300.2976 1324.9275 1337.3071 1368.7803 1398.3812 1399.9589 1415.8107 1435.0850 1437.0500 1454.2626 1458.1392 1459.9847 1461.1458 1464.6851 1476.7080 1483.2097 1485.5372 1508.2973 1546.5575 1554.9327 1577.9900 1588.5726 1604.6232 1621.0524 2961.4850 2974.1098 2976.5121 2981.3075 3071.8109 3083.2935 3084.7525 3123.2212 3124.5081 3125.4906 3129.1010 3141.6429 3148.2091 3148.7966 3174.1697 3177.4421 3380.2990 5.1797 4.4694 6.0416 4.4652 2.4194 3.7999 3.2651 3.6899 3.4867 3.4748 1.6384 1.2297 1.2311 2.3868 4.2578 6.1417 3.6256 3.9694 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