Gaussian 09 GINC-KIMIK2027 CBGUSER 000226550 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:13,14,11,12,5,6,7,8,16,15,10,4,9,17,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,17.1/rA:35OOO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s4;s10;s10;s11;s12;s13s14;s15;s2s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s1;s13;s14;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8846.inp" -scrdir="/scratch/" chk=000226550.chk nprocshared=4 mem=7500MB #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 000226550 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 9 30 17 35 17 5 6 10 18 7 19 20 8 21 22 9 23 24 9 25 26 27 11 12 13 28 14 29 15 31 15 32 16 17 33 34 1.4235 0.9724 1.3592 0.9809 1.2234 1.539 1.5391 1.5178 1.0998 1.5266 1.0971 1.0972 1.5264 1.0972 1.097 1.5277 1.0967 1.0978 1.5268 1.0979 1.0968 1.0959 1.393 1.393 1.395 1.0865 1.3949 1.0862 1.3948 1.0868 1.3948 1.0867 1.4911 1.5162 1.0967 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 5 6 6 10 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 1 1 1 7 7 8 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 15 15 15 17 17 33 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 30 35 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 7 8 27 8 27 27 11 12 12 13 28 28 14 29 29 15 31 31 15 32 32 14 16 16 17 33 34 33 34 34 3 16 16 108.0583 111.8505 111.0542 111.8408 106.9219 111.8336 106.9194 107.9712 111.4025 110.0463 110.8092 109.3096 108.6359 106.4991 111.3795 110.8073 110.0369 108.6499 109.3203 106.5108 111.6882 110.0699 109.7449 109.6664 109.8951 105.5973 111.7125 109.7034 110.0111 109.9355 109.7091 105.5882 109.6148 108.6001 107.5393 111.4626 109.7617 109.7719 119.8632 119.8614 120.2754 119.8555 121.0068 119.1377 119.8637 121.3778 118.7585 120.0043 119.2761 120.7195 119.9982 119.2935 120.7082 120.0029 119.9999 119.9972 113.503 109.9141 109.7518 108.1103 108.1577 107.1909 122.9795 111.8844 125.1361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 30 30 30 35 35 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 6 6 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 13 13 13 14 14 14 15 15 33 33 34 34 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 27 3 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 12 11 12 11 12 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 1 8 27 1 8 27 1 8 27 1 7 27 1 7 27 1 7 27 13 28 13 28 14 29 14 29 15 31 15 31 15 32 15 32 14 16 14 16 13 16 13 16 17 33 34 17 33 34 2 3 2 3 2 3 59.9643 -62.0259 179.2439 0.0301 179.9555 -54.6269 -176.032 66.4462 179.6675 58.2624 -59.2594 61.6733 -59.7317 -177.2536 54.6335 -66.4404 176.0304 -179.6569 59.2692 -58.26 -61.6683 177.2578 59.7285 -117.3603 62.603 117.3634 -62.6732 0.0052 179.9685 54.8766 176.9429 -67.2542 176.7096 -61.2241 54.5788 -67.4579 54.6084 170.4113 -54.9262 67.2433 -177.0225 67.4005 -170.43 -54.6958 -176.7396 -54.5701 61.1641 -175.0979 -54.8362 66.9988 62.604 -177.1342 -55.2992 -53.0535 67.2083 -170.9567 175.7266 54.8694 -66.9597 53.6904 -67.1668 171.0041 -62.0038 177.1391 55.31 179.9746 -0.0651 0.0114 179.9717 -179.9658 0.0587 -0.0026 -179.9781 -0.012 179.8701 -179.973 -0.091 -0.0056 -179.8747 179.9706 0.1014 0.0038 179.9939 -179.8765 0.1136 0.005 -179.9851 179.8722 -0.1178 -89.981 148.816 31.1649 90.009 -31.1939 -148.845 177.6909 -2.3857 -60.1 119.8234 55.6546 -124.4219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8326 LenP2D= 27392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.67D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00108 0.00160 0.00425 0.00506 0.00575 0.00602 0.01339 0.01662 0.01858 0.01928 0.01975 0.02085 0.02156 0.02178 0.02185 0.02223 0.02236 0.02252 0.03733 0.03825 0.03929 0.03951 0.04703 0.04805 0.04851 0.05125 0.05142 0.05228 0.05528 0.05681 0.06237 0.06331 0.06506 0.07593 0.07989 0.08078 0.08130 0.08278 0.08635 0.08995 0.09057 0.12083 0.12286 0.13396 0.14512 0.14679 0.15885 0.15956 0.15980 0.16128 0.16430 0.17190 0.17718 0.19509 0.20063 0.21121 0.21859 0.22849 0.23343 0.24347 0.25157 0.26651 0.26906 0.27542 0.28385 0.29212 0.29275 0.29813 0.29865 0.31646 0.32063 0.33646 0.33897 0.33965 0.33988 0.33999 0.34010 0.34015 0.34046 0.34106 0.34207 0.34367 0.34490 0.35179 0.35230 0.35252 0.35669 0.36756 0.42178 0.42424 0.43165 0.46067 0.46593 0.47000 0.50269 0.52367 0.53169 0.86698 RFO step: Lambda=-5.90240358D-08. 1 2 3 0.00224943 0.00000208 0.00000000 0.00000125 0.00000014 0.00000014 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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.79206 1.87456 2.64996 1.88292 2.36317 2.94227 2.94202 2.88473 2.10012 2.92514 2.09103 2.09598 2.92456 2.09597 2.09092 2.91385 2.08975 2.10158 2.91475 2.10141 2.08975 2.09006 2.67701 2.68577 2.67153 2.07336 2.66284 2.07240 2.67267 2.07239 2.68091 2.07164 2.89348 2.87454 2.08857 2.08036 1.88853 1.90593 1.91873 1.96091 1.87097 1.95427 1.87095 1.88347 1.94961 1.91538 1.90636 1.92325 1.90801 1.85892 1.95063 1.90546 1.91493 1.90831 1.92366 1.85847 1.94400 1.93252 1.90850 1.90939 1.89811 1.86950 1.94339 1.90967 1.93251 1.89823 1.90883 1.86942 1.94988 1.95004 1.79847 1.93730 1.91141 1.91154 2.11048 2.11719 2.05548 2.11618 2.08214 2.08486 2.11604 2.09139 2.07576 2.10427 2.09034 2.08858 2.10439 2.09532 2.08340 2.06999 2.10615 2.10703 1.94358 1.91873 1.92771 1.86773 1.90626 1.89837 2.13084 1.94511 2.20713 1.08758 -1.09460 3.13797 0.02712 -3.09989 -0.96011 -3.09850 1.15282 3.13421 0.99582 -1.03605 1.06796 -1.07044 -3.10230 0.96032 -1.15303 3.09961 -3.13021 1.03962 -0.99092 -1.06775 3.10208 1.07154 -2.08483 1.06504 2.02904 -1.10428 -0.02596 3.12391 0.97652 3.10539 -1.12184 3.11041 -1.04391 1.01205 -1.13545 0.99342 3.04938 -0.97586 1.12303 -3.10358 1.13584 -3.04846 -0.99189 -3.11015 -1.01126 1.04531 3.12253 -0.97142 1.14135 0.98033 -3.11362 -1.00085 -1.05618 1.13306 -3.03735 -3.12333 0.97071 -1.14199 1.05423 -1.13492 3.03557 -0.98193 3.11210 0.99941 -3.13438 0.00555 -0.00077 3.13916 3.13656 -0.00470 0.00299 -3.13828 -0.00385 3.13660 3.13940 -0.00333 -0.00061 -3.12892 3.14066 0.01235 0.00618 -3.12955 -3.13428 0.01318 -0.00398 3.13174 3.12442 -0.02304 -2.04846 2.16779 0.07280 1.09912 -0.96781 -3.06280 1.80840 -1.31782 -2.37748 0.77948 -0.32529 2.83167 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00007 0.00000 0.00003 0.00000 -0.00005 0.00000 0.00004 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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-0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00007 -0.00063 -0.00072 -0.00060 -0.00070 -0.00057 -0.00067 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 0.00007 0.00010 0.00010 0.00007 0.00009 0.00009 0.00008 0.00011 0.00011 0.00003 0.00004 0.00004 0.00005 0.00006 0.00005 0.00007 0.00008 0.00007 -0.00008 -0.00008 -0.00007 -0.00011 -0.00011 -0.00009 -0.00011 -0.00011 -0.00009 0.00004 -0.00003 0.00013 0.00007 0.00005 -0.00002 -0.00004 -0.00012 -0.00008 -0.00010 -0.00002 -0.00004 -0.00009 -0.00010 -0.00002 -0.00003 -0.00005 -0.00005 -0.00003 -0.00003 0.00014 0.00013 0.00014 0.00014 -0.00019 -0.00028 -0.00003 -0.00018 -0.00028 -0.00003 0.00141 0.00126 0.00151 0.00136 0.00119 0.00104 -0.00009 -0.00003 0.00008 -0.00001 -0.00003 -0.00016 0.00007 0.00009 0.00000 0.00008 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00008 -0.00012 -0.00002 -0.00001 0.00017 -0.00001 0.00009 -0.00001 -0.00016 -0.00001 0.00022 -0.00017 0.00011 -0.00009 0.00008 0.00002 0.00006 0.00050 0.00000 -0.00058 0.00002 0.00001 -0.00003 -0.00001 0.00021 -0.00003 -0.00012 -0.00001 0.00009 -0.00012 -0.00005 0.00007 -0.00001 0.00001 0.00004 -0.00003 0.00009 -0.00007 0.00002 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00006 -0.00002 0.00007 0.00004 0.00000 -0.00005 -0.00003 -0.00011 0.00004 0.00006 -0.00004 -0.00001 0.00006 -0.00001 0.00008 -0.00007 -0.00005 0.00006 -0.00001 -0.00007 -0.00004 0.00010 0.00011 -0.00025 0.00014 0.00011 -0.00037 -0.00001 0.00010 0.00022 -0.00005 -0.00008 0.00005 0.00003 0.00156 0.00153 0.00152 -0.00045 -0.00072 0.00007 0.00013 0.00003 0.00042 0.00048 0.00038 0.00012 0.00019 0.00009 -0.00018 -0.00025 -0.00016 0.00009 0.00002 0.00010 -0.00022 -0.00029 -0.00020 -0.00334 -0.00256 -0.00335 -0.00257 -0.00305 -0.00227 0.00006 -0.00002 -0.00004 0.00001 -0.00007 -0.00010 -0.00010 -0.00018 -0.00020 0.00025 0.00035 0.00025 0.00022 0.00031 0.00021 0.00026 0.00036 0.00026 -0.00007 0.00000 -0.00008 -0.00002 0.00005 -0.00002 0.00007 0.00014 0.00007 -0.00015 -0.00017 -0.00009 -0.00021 -0.00023 -0.00015 -0.00018 -0.00019 -0.00011 0.00089 0.00082 0.00014 0.00007 -0.00080 -0.00084 -0.00004 -0.00009 -0.00006 -0.00012 0.00000 -0.00006 -0.00012 0.00003 -0.00008 0.00007 -0.00010 -0.00014 -0.00005 -0.00008 0.00020 0.00023 0.00005 0.00008 -0.00083 -0.00078 -0.00048 -0.00086 -0.00082 -0.00051 0.00104 0.00076 0.00071 0.00043 0.00083 0.00055 2.79197 1.87453 2.65004 1.88291 2.36314 2.94211 2.94209 2.88482 2.10012 2.92522 2.09104 2.09598 2.92459 2.09598 2.09092 2.91388 2.08976 2.10157 2.91474 2.10142 2.08976 2.09006 2.67709 2.68565 2.67151 2.07336 2.66301 2.07239 2.67276 2.07238 2.68075 2.07163 2.89370 2.87437 2.08868 2.08027 1.88861 1.90595 1.91879 1.96141 1.87096 1.95369 1.87098 1.88348 1.94959 1.91537 1.90657 1.92322 1.90789 1.85891 1.95072 1.90534 1.91488 1.90839 1.92365 1.85847 1.94404 1.93249 1.90859 1.90932 1.89813 1.86945 1.94345 1.90967 1.93246 1.89828 1.90883 1.86936 1.94986 1.95010 1.79851 1.93730 1.91137 1.91151 2.11037 2.11723 2.05555 2.11614 2.08213 2.08492 2.11603 2.09147 2.07568 2.10421 2.09040 2.08857 2.10432 2.09528 2.08351 2.07010 2.10590 2.10717 1.94369 1.91836 1.92770 1.86783 1.90648 1.89833 2.13077 1.94516 2.20716 1.08914 -1.09307 3.13949 0.02666 -3.10061 -0.96004 -3.09837 1.15285 3.13463 0.99630 -1.03566 1.06808 -1.07025 -3.10221 0.96015 -1.15328 3.09945 -3.13012 1.03964 -0.99082 -1.06797 3.10179 1.07134 -2.08817 1.06247 2.02569 -1.10686 -0.02901 3.12163 0.97658 3.10537 -1.12188 3.11041 -1.04398 1.01195 -1.13555 0.99324 3.04917 -0.97560 1.12339 -3.10333 1.13605 -3.04814 -0.99167 -3.10989 -1.01090 1.04557 3.12246 -0.97143 1.14127 0.98031 -3.11357 -1.00087 -1.05611 1.13320 -3.03729 -3.12348 0.97054 -1.14207 1.05401 -1.13515 3.03542 -0.98211 3.11191 0.99930 -3.13349 0.00638 -0.00064 3.13923 3.13576 -0.00555 0.00295 -3.13836 -0.00392 3.13648 3.13940 -0.00339 -0.00074 -3.12889 3.14058 0.01242 0.00607 -3.12969 -3.13432 0.01310 -0.00379 3.13197 3.12446 -0.02296 -2.04929 2.16701 0.07232 1.09826 -0.96863 -3.06332 1.80944 -1.31706 -2.37677 0.77991 -0.32446 2.83222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.009039 0.002249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130376e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 9 30 17 35 17 5 6 10 18 7 19 20 8 21 22 9 23 24 9 25 26 27 11 12 13 28 14 29 15 31 15 32 16 17 33 34 1.4775 0.992 1.4023 0.9964 1.2505 1.557 1.5568 1.5265 1.1113 1.5479 1.1065 1.1091 1.5476 1.1091 1.1065 1.5419 1.1058 1.1121 1.5424 1.112 1.1058 1.106 1.4166 1.4212 1.4137 1.0972 1.4091 1.0967 1.4143 1.0967 1.4187 1.0963 1.5312 1.5211 1.1052 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 17 5 5 5 6 6 10 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 1 1 1 7 7 8 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 15 15 15 17 17 33 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 30 35 6 10 18 10 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 7 8 27 8 27 27 11 12 12 13 28 28 14 29 29 15 31 31 15 32 32 14 16 16 17 33 34 33 34 34 3 16 16 108.2048 109.2019 109.9353 112.352 107.1985 111.9714 107.1977 107.915 111.7047 109.7432 109.2266 110.1941 109.3209 106.5084 111.7627 109.1749 109.7173 109.3383 110.2178 106.4822 111.3829 110.7252 109.3491 109.4002 108.7536 107.1146 111.3483 109.416 110.7248 108.7604 109.3677 107.11 111.7198 111.7289 103.0448 110.9992 109.5158 109.5233 120.9215 121.3063 117.7705 121.2484 119.2978 119.4538 121.2401 119.8277 118.9321 120.5655 119.7676 119.6669 120.5728 120.0527 119.3701 118.6017 120.6737 120.7237 111.359 109.9352 110.4496 107.013 109.2206 108.7687 122.0884 111.4466 126.459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 30 30 30 35 35 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 6 6 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 12 12 4 4 11 11 10 10 28 28 10 10 29 29 11 11 31 31 12 12 32 32 13 13 13 14 14 14 15 15 33 33 34 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 9 9 9 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 7 8 27 3 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 12 11 12 11 12 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 1 8 27 1 8 27 1 8 27 1 7 27 1 7 27 1 7 27 13 28 13 28 14 29 14 29 15 31 15 31 15 32 15 32 14 16 14 16 13 16 13 16 17 33 34 17 33 34 2 3 2 3 2 62.314 -62.7157 179.7926 1.5536 -177.6104 -55.0102 -177.5311 66.0515 179.5772 57.0563 -59.361 61.1894 -61.3315 -177.7489 55.0224 -66.0637 177.5948 -179.3478 59.566 -56.7755 -61.1777 177.7362 61.3947 -119.4517 61.0221 116.2554 -63.2708 -1.4871 178.9867 55.9506 177.9258 -64.2766 178.2133 -59.8115 57.986 -65.0564 56.9189 174.7164 -55.9126 64.3451 -177.8222 65.0787 -174.6636 -56.8309 -178.1987 -57.941 59.8917 178.9078 -55.6583 65.3947 56.1687 -178.3974 -57.3444 -60.5145 64.9194 -174.0276 -178.9536 55.6176 -65.431 60.4028 -65.026 173.9254 -56.2607 178.3105 57.2619 -179.5868 0.3182 -0.0443 179.8607 179.7119 -0.2695 0.1712 -179.8102 -0.2208 179.7139 179.8744 -0.1909 -0.035 -179.2738 179.9466 0.7077 0.3538 -179.3102 -179.5809 0.7551 -0.2282 179.4357 179.0158 -1.3203 -117.3681 124.2055 4.1712 62.9751 -55.4514 -175.4857 103.6137 -75.5056 -136.2196 44.6611 -18.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 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AuxInfo=1/0/N:13,14,11,12,5,6,7,8,16,15,10,4,9,17,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,17.1/rA:35OOO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s4;s10;s10;s11;s12;s13s14;s15;s2s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s1;s13;s14;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.459954 0.000000 10.820422 2.322372 0.000000 4.385730 7.297388 6.954544 0.000000 3.867373 8.356569 7.727838 1.556984 0.000000 3.867158 7.655577 7.217487 1.556849 2.549694 0.000000 2.499357 9.772463 9.173054 2.569602 1.547917 2.978819 0.000000 2.499889 9.182056 8.748617 2.570118 2.979914 1.547610 2.541895 0.000000 1.477496 10.029457 9.362284 3.007066 2.552273 2.551885 1.541946 1.542421 0.000000 5.858520 5.859385 5.546368 1.526536 2.561695 2.555868 3.932738 3.929231 4.429370 0.000000 6.918839 5.253840 5.475487 2.561166 3.657117 3.627963 4.948607 4.927457 5.566983 1.416613 0.000000 6.444751 5.395215 4.568514 2.570010 3.164989 3.176530 4.609824 4.617794 4.967381 1.421248 2.429591 0.000000 8.252112 4.034030 4.462825 3.866775 4.845027 4.815509 6.242124 6.219474 6.858646 2.466406 1.413713 2.812605 0.000000 7.853632 4.222672 3.289951 3.869101 4.479774 4.481448 5.971891 5.973121 6.376196 2.466345 2.812520 1.409115 2.435977 0.000000 8.677120 3.365892 3.207872 4.394323 5.194660 5.179938 6.690692 6.679338 7.219107 2.867804 2.456093 2.455981 1.414316 1.418677 0.000000 10.193397 2.416643 2.477602 5.925458 6.677636 6.666371 8.192152 8.182973 8.729482 4.398930 3.862044 3.861462 2.560129 2.564505 1.531165 0.000000 10.757691 1.402296 1.250535 6.639181 7.514937 7.069726 8.985065 8.617226 9.294860 5.157833 4.786385 4.444159 3.598411 3.133716 2.520895 1.521141 0.000000 4.519948 7.658093 7.619605 1.111337 2.163916 2.163787 2.786719 2.787385 3.350484 2.146879 2.601294 3.457804 4.013607 4.613200 4.850752 6.353344 7.151376 0.000000 4.682112 8.399817 7.855812 2.193757 1.106526 3.511673 2.191570 3.984907 3.511588 2.790232 3.586460 3.445763 4.678841 4.567097 5.102259 6.515612 7.539492 2.501136 0.000000 4.182667 8.252052 7.324891 2.189012 1.109146 2.830536 2.182277 3.394836 2.832920 2.801227 4.086076 2.868298 5.080389 4.157226 5.124029 6.541224 7.279752 3.084172 1.775413 0.000000 4.182844 7.508519 6.759310 2.188217 2.829842 1.109142 3.393761 2.182229 2.832764 2.794752 4.058067 2.880588 5.050189 4.158193 5.107574 6.528374 6.797893 3.083593 3.838392 2.659053 0.000000 4.682502 7.166845 6.976018 2.193261 3.511459 1.106468 3.983968 2.191559 3.511566 2.780219 3.534767 3.462755 4.625578 4.568725 5.075525 6.494754 6.762683 2.501010 4.356116 3.838745 1.775060 0.000000 2.722124 10.543156 9.796164 3.532480 2.197838 3.982918 1.105849 3.496539 2.175611 4.751120 5.787209 5.259490 7.009374 6.574503 7.363303 8.820097 9.663690 3.802150 2.540897 2.510421 4.220128 5.030819 0.000000 2.748505 10.076530 9.715239 2.843777 2.184846 3.385647 1.112109 2.812528 2.171867 4.247362 5.002722 5.187014 6.363626 6.505464 7.026170 8.531863 9.398697 2.603868 2.511297 3.097981 4.071077 4.211793 1.784243 0.000000 2.748270 9.487027 9.303373 2.846043 3.388377 2.185374 2.813607 1.112016 2.172302 4.245738 4.982956 5.195808 6.342456 6.508131 7.016656 8.524388 9.037334 2.606623 4.214473 4.073420 3.098409 2.512051 3.815015 2.626649 0.000000 2.722913 9.596392 9.110124 3.532736 3.983299 2.197560 3.496149 1.105847 2.175608 4.745642 5.756182 5.270436 6.974670 6.575481 7.345080 8.804899 9.074546 3.803121 5.031225 4.220099 2.509845 2.541452 4.328079 3.814306 1.784114 0.000000 2.035670 10.014734 9.105329 3.423306 2.835950 2.835943 2.177225 2.177738 1.106013 4.637933 5.926335 4.855304 7.103567 6.231628 7.249216 8.710023 9.182376 4.043906 3.841624 2.667151 2.667378 3.841825 2.488771 3.086681 3.087012 2.488289 0.000000 6.849326 5.968735 6.457289 2.760582 3.889160 3.849505 4.951670 4.921095 5.623587 2.175260 1.097177 3.427169 2.174349 3.909663 3.444492 4.733404 5.678614 2.332771 3.754453 4.564443 4.528561 3.683543 5.839453 4.760897 4.729937 5.795386 6.171186 0.000000 5.974116 6.184846 5.035716 2.782406 3.029146 3.061803 4.336402 4.359206 4.518226 2.184752 3.429461 1.096668 3.909136 2.164131 3.440939 4.727743 5.152184 3.842128 3.517711 2.396586 2.438544 3.564649 4.874479 5.108869 5.130101 4.907761 4.185715 4.342343 0.000000 0.991974 11.676614 11.220527 4.512187 4.119305 4.121011 2.691820 2.695422 2.020589 6.034403 6.938231 6.810054 8.321446 8.210418 8.898455 10.428500 11.054716 4.398916 4.818057 4.658779 4.660705 4.821388 3.019591 2.519588 2.522819 3.025575 2.868641 6.711703 6.480898 0.000000 9.090528 3.949117 4.887834 4.737691 5.741966 5.702543 7.077738 7.046075 7.743966 3.454171 2.177317 3.909230 1.096661 3.432644 2.176771 2.762368 3.825356 4.685341 5.482482 6.077065 6.037425 5.410926 7.857048 7.071327 7.040390 7.808273 8.072484 2.497696 5.005780 9.073777 0.000000 8.443570 4.275075 2.760035 4.744848 5.193302 5.196691 6.655947 6.658472 6.976007 3.456465 3.908720 2.175919 3.429522 1.096264 2.177149 2.762406 2.998366 5.586307 5.319471 4.669417 4.672493 5.323912 7.163736 7.303934 7.307675 7.166621 6.672249 5.005859 2.488711 8.896993 4.339177 0.000000 10.545599 3.220087 2.704132 6.383793 6.906145 7.210338 8.450787 8.700322 9.077492 4.883234 4.504758 4.176283 3.300692 2.839241 2.172552 1.105226 2.125840 6.889062 6.653299 6.659013 6.986365 7.182404 8.958983 8.859054 9.106786 9.356085 8.980644 5.413154 4.914918 10.832976 3.563258 2.760740 0.000000 10.751039 2.440301 3.314075 6.392310 7.214037 7.222471 8.700878 8.707867 9.313279 4.892836 4.055613 4.630420 2.645037 3.468742 2.175835 1.100879 2.151366 6.647855 6.961536 7.219987 7.227938 6.975430 9.362629 8.915269 8.924016 9.373187 9.403262 4.731829 5.591310 10.896519 2.386716 3.824103 1.793437 0.000000 11.895874 0.996397 2.397412 7.875367 8.967511 8.064463 10.348244 9.578677 10.480181 6.489544 6.001194 5.941032 4.874738 4.806062 4.152431 3.283100 1.969351 8.284923 9.102272 8.805984 7.841686 7.520368 11.134040 10.696643 9.929921 9.891468 10.409253 6.727643 6.626219 12.150141 4.857360 4.721891 3.993653 3.423029 0.000000 1.4424654 0.1567432 0.1538618 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8305 LenP2D= 27194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.90D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 197 197 198 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.570917419894 -768.591808644227 -0.020891224333 -768.837742619955 -0.245933975727 -767.878516886628 0.959225733326 -768.865662804082 -0.987145917454 -768.968553365072 -0.102890560990 -768.969609637379 -0.001056272307 -768.969781595136 -0.000171957757 -768.969798100537 -0.000016505401 -768.970046492960 -0.000248392423 -768.970045994198 0.000000498762 -768.970046939410 -0.000000945212 -768.970046996123 -0.000000056713 -768.970047050562 -0.000000054439 -768.970047053328 -0.000000002766 -768.970047053466 -0.000000000138 -768.970047053452 0.000000000014 -768.970047053480 -0.000000000028 -768.970047053 18 7.662416514743e+02 -4.114736936000e+03 1.419402115085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 983040000 MDV= 755588420 LenX= 755588420 LenY= 755545543 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.17334244e-01 6.11071424e-01 3.54632397e-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 8 8 8 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 1 0.033388736 -0.006616165 -0.017337355 -0.025412542 0.018383239 -0.005634392 0.013501656 -0.038621252 0.008922168 -0.004974042 0.000201651 -0.001782217 0.001078922 0.002943374 0.000896102 0.000148705 -0.002737779 0.002404585 -0.002621314 0.004244506 -0.005962481 -0.006099118 -0.005505550 -0.003747825 -0.015137087 0.002701541 0.009372966 0.027792143 -0.002316120 0.005758827 -0.005375023 0.002202196 0.008016879 -0.005230984 -0.001930464 -0.011093083 -0.000019229 0.001672199 0.007856506 0.003965669 -0.002132259 -0.007491503 -0.010861932 0.000973594 -0.001069164 -0.007944307 0.005060840 -0.001060665 0.014780302 0.021768607 -0.003460855 0.001705974 0.001281294 0.006966431 -0.003841496 0.005439802 0.001064192 -0.003819505 -0.001926684 -0.006637795 -0.003452735 -0.000234812 -0.006966910 -0.005074327 -0.003290418 0.002812776 0.004258529 0.002914257 -0.004580466 0.001547994 -0.000769584 0.009422680 0.002465291 0.004229137 0.008184985 0.003290860 -0.005171931 -0.002840542 0.002878281 -0.001579221 -0.005837994 0.004965004 0.000509733 0.005058609 0.005619227 -0.001430084 -0.003818755 0.004118051 0.002784029 0.015157292 -0.005600640 0.001641519 0.004107833 -0.004529357 -0.000618820 -0.005477363 -0.005155533 0.002607087 -0.004553885 -0.005950257 0.004041492 0.001540575 -0.004405914 -0.010718957 0.001809841 0.038621252 0.008811320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.984106841868 -768.984257398896 -0.000150557028 -768.984255584220 0.000001814676 -768.984424891574 -0.000169307354 -768.984424205486 0.000000686088 -768.984425263576 -0.000001058091 -768.984425314290 -0.000000050714 -768.984425338792 -0.000000024502 -768.984425340976 -0.000000002184 -768.984425341128 -0.000000000153 -768.984425341153 -0.000000000024 -768.984425341 11 7.651491149629e+02 -4.079298342119e+03 1.402253496477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 983040000 MDV= 755588420 LenX= 755588420 LenY= 755545543 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.816178 -18.771399 -18.751801 -10.043911 -9.944617 -9.924855 -9.924150 -9.914501 -9.909813 -9.909371 -9.906604 -9.905743 -9.905412 -9.898027 -9.897664 -9.894938 -9.894692 -1.021201 -0.941097 -0.918782 -0.788207 -0.757992 -0.723681 -0.680805 -0.676751 -0.674500 -0.636914 -0.573213 -0.554760 -0.554196 -0.548668 -0.522563 -0.504677 -0.459543 -0.449302 -0.445289 -0.422749 -0.417855 -0.412999 -0.397229 -0.396264 -0.391962 -0.378301 -0.374464 -0.369218 -0.363064 -0.355941 -0.342183 -0.336862 -0.330587 -0.317304 -0.314973 -0.306538 -0.302342 -0.290715 -0.280917 -0.279565 -0.277781 -0.258267 -0.239444 -0.228209 -0.214590 -0.210544 -0.060448 -0.041037 -0.034107 0.034417 0.043763 0.079976 0.083861 0.089391 0.094040 0.097963 0.106823 0.113944 0.126018 0.127321 0.133637 0.140799 0.145688 0.147788 0.153697 0.159954 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22.578504 22.593588 22.605075 22.637361 22.663667 22.666821 22.678321 22.704728 22.734840 22.790832 41.440833 41.512736 41.537626 29.116270 29.117230 29.118302 15.957960 15.960646 15.955014 15.955887 15.954996 15.957513 15.954729 15.954544 15.954210 15.954210 15.957699 15.957695 15.956946 15.956965 2.513195 2.857713 2.514341 1.460477 1.390057 1.516857 1.568087 1.596717 1.402718 1.701703 1.740071 1.396900 1.391505 1.645170 1.430888 1.207278 1.156923 1.366455 1.420395 1.301436 2.008212 1.534411 1.369688 0.979031 1.345350 1.339200 1.202120 1.486198 1.236113 1.411284 2.102504 1.153808 1.618824 1.158203 1.322035 1.116456 1.393177 1.488123 2.144113 1.588804 1.379689 1.806108 2.304036 1.163853 1.409436 2.194077 2.154761 1.363783 1.684527 1.549837 1.420955 1.263083 1.359456 1.420351 1.110679 0.951937 1.534979 1.558072 1.345351 1.226262 1.447400 1.237446 1.288124 1.082676 1.311152 1.330181 1.400257 1.337489 1.662445 1.409656 1.538337 1.444268 1.418093 1.413395 1.337615 1.104645 1.492882 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105.854877 105.844293 105.846903 7.651491149629D+02 PT10308.100S Tue Jan 9 02:13:40 2018 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 O O O 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 H -0.429854 -0.394856 -0.206738 -0.196798 -0.473831 -0.472687 -0.473903 -0.473547 -0.053765 0.573397 -0.494011 -0.409044 -0.398253 -0.429393 0.520799 -0.685399 0.175931 0.202612 0.221626 0.213697 0.213716 0.225281 0.229851 0.190069 0.190080 0.231377 0.236440 0.241247 0.237527 0.322031 0.234611 0.234268 0.259737 0.258375 0.379408 0.00000 -9.92485 -9.92415 -9.91450 -9.90981 -9.90937 -9.90660 -9.90574 -9.90541 -9.89803 -9.89766 -9.89494 -9.89469 -1.02120 -0.94110 -0.91878 -0.78821 -0.75799 -0.72368 -0.68081 -0.67675 -0.67450 -0.63691 -0.57321 -0.55476 -0.55420 -0.54867 -0.52256 -0.50468 -0.45954 -0.44930 -0.44529 -0.42275 -0.41786 -0.41300 -0.39723 -0.39626 -0.39196 -0.37830 -0.37446 -0.36922 -0.36306 -0.35594 -0.34218 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202 203 204 205 206 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 -18.81618 -18.77140 -18.75180 -10.04391 -9.94462 -9.92485 -9.92415 -9.91450 -9.90981 -9.90937 -9.90660 -9.90574 -9.90541 -9.89803 -9.89766 -9.89494 -9.89469 -1.02120 -0.94110 -0.91878 -0.78821 -0.75799 -0.72368 -0.68081 -0.67675 -0.67450 -0.63691 -0.57321 -0.55476 -0.55420 -0.54867 -0.52256 -0.50468 -0.45954 -0.44930 -0.44529 -0.42275 -0.41786 -0.41300 -0.39723 -0.39626 -0.39196 -0.37830 -0.37446 -0.36922 -0.36306 -0.35594 -0.34218 -0.33686 -0.33059 -0.31730 -0.31497 -0.30654 -0.30234 -0.29072 -0.28092 -0.27957 -0.27778 -0.25827 -0.23944 -0.22821 -0.21459 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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 1.13237 0.85942 0.94734 0.91751 1.02001 1.32981 1.08059 0.32782 0.53111 0.29641 1.13239 0.85935 0.95795 0.88223 1.18136 1.08688 1.17068 0.42611 0.30589 0.40448 1.13255 0.85916 0.97766 0.85118 1.10204 1.19284 1.07945 0.40171 0.37556 0.26371 1.17430 0.81401 0.71870 0.64569 0.86221 0.86239 0.90176 0.01060 0.04580 0.17673 1.17431 0.81420 0.72220 0.64183 0.85470 0.90446 0.89433 0.07056 0.19728 0.17597 1.17431 0.81420 0.72237 0.64109 0.86619 0.86802 0.91925 0.09449 0.11766 0.23102 1.17430 0.81419 0.72413 0.62546 0.87236 0.87677 0.91224 0.12396 0.12131 0.19749 1.17430 0.81419 0.72413 0.62556 0.86335 0.90904 0.88899 0.09763 0.18970 0.15478 1.17448 0.81412 0.74336 0.52245 0.70341 0.89317 0.93485 0.00464 0.05045 0.21622 1.17442 0.81391 0.75511 0.41974 0.90519 0.76629 0.90421 -0.14869 0.16037 -0.30492 1.17439 0.81400 0.75077 0.56597 0.91684 0.77682 0.91887 0.12335 0.24697 0.18908 1.17437 0.81398 0.74975 0.55069 0.92308 0.77696 0.91764 0.09757 0.24934 0.14289 1.17440 0.81402 0.75153 0.55483 0.92265 0.77534 0.91209 0.12933 0.24911 0.13157 1.17438 0.81399 0.74941 0.57849 0.91976 0.76980 0.92581 0.05819 0.22085 0.17363 1.17440 0.81402 0.75403 0.40505 0.86958 0.79436 0.91376 -0.14142 0.18286 -0.20795 1.17419 0.81415 0.72447 0.71359 0.88110 0.86665 0.96102 0.11072 0.12751 0.24241 1.17473 0.81393 0.81339 0.24303 0.74375 0.86183 0.80246 0.14689 0.12043 0.06839 0.51671 0.28272 0.51413 0.26639 0.51399 0.28166 0.51387 0.28004 0.51413 0.26562 0.51263 0.26174 0.51225 0.30613 0.51227 0.30607 0.51259 0.26157 0.51898 0.26136 0.51658 0.25003 0.51688 0.25420 0.49092 0.19020 0.51624 0.25170 0.51310 0.23017 0.50558 0.24805 0.50953 0.24973 0.47334 0.15022 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 O O O 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 H -0.442399 -0.407316 -0.235851 -0.212202 -0.449839 -0.448602 -0.442200 -0.441661 -0.057162 0.554364 -0.477066 -0.396271 -0.414875 -0.384298 0.441297 -0.615804 0.211172 0.200574 0.219488 0.204353 0.206098 0.220251 0.225637 0.181618 0.181662 0.225835 0.219654 0.233389 0.228920 0.318888 0.232059 0.256731 0.246372 0.240741 0.376443 0.00000 -4.07209360e-01 4.03806368e-01 1.04173740e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0350 1.0264 2.6478 3.0225 -110.6795 -99.9759 -101.0540 4.0809 3.7035 -1.7467 -6.7764 3.9272 2.8491 4.0809 3.7035 -1.7467 -197.2381 -20.9861 28.9041 -34.8202 17.6120 97.5276 24.0512 7.9697 11.3235 8.2659 -8178.0645 -604.1227 -545.7828 421.6926 228.6396 107.3851 -42.2027 -150.0114 -27.3354 -1259.3227 -1450.7255 -202.1697 -105.0073 -58.5928 -30.4106 0 -768.9844253 7.029E-9 3.27E-5 -5.0380703,2.9197979,2.1182724,3.0340362,2.7534249,-1.2986423 C01 [X(C14H18O3)] -0.4072094 0.4038064 1.0417374 @ -0.000031169 0.000022798 0.000006179 -0.000004201 -0.000014150 0.000024398 -0.000013812 0.000005664 0.000027389 0.000027923 0.000036319 -0.000001765 -0.000018469 -0.000023509 0.000002276 -0.000018271 -0.000013567 0.000006978 -0.000008144 -0.000003814 -0.000002641 0.000000504 0.000019012 -0.000001461 0.000054498 -0.000031793 0.000000795 -0.000031301 -0.000033661 -0.000086895 -0.000021242 0.000018493 0.000038112 0.000104196 -0.000008271 0.000046741 0.000003876 0.000020820 0.000045970 -0.000120446 0.000028119 0.000029057 0.000093001 -0.000016288 -0.000108366 -0.000102852 -0.000080302 0.000078119 0.000062158 0.000034004 -0.000032235 0.000004943 0.000007529 -0.000003261 0.000000482 -0.000000766 -0.000009098 0.000004161 -0.000003341 -0.000009820 -0.000003847 -0.000006074 0.000004165 -0.000002948 0.000004972 0.000010558 0.000005976 -0.000009741 -0.000012201 0.000009308 0.000003910 -0.000010996 0.000000007 -0.000004560 0.000008462 -0.000002370 -0.000007245 0.000008520 -0.000007347 -0.000012961 0.000003361 0.000007077 0.000011413 -0.000007857 -0.000011236 -0.000005657 -0.000001240 0.000001309 -0.000022953 -0.000010961 -0.000002196 0.000010532 -0.000005437 0.000007916 -0.000009579 -0.000002091 0.000016436 0.000035638 -0.000023001 0.000009348 0.000024069 -0.000027504 -0.000013268 0.000024938 0.000015747 216.1479999999999 AuxInfo=1/0/N:13,14,11,12,5,6,7,8,16,15,10,4,9,17,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,17.1/rA:35OOO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s4;s10;s10;s11;s12;s13s14;s15;s2s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s1;s13;s14;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000226550 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:13,14,11,12,5,6,7,8,16,15,10,4,9,17,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,17.1/rA:35OOO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s4;s10;s10;s11;s12;s13s14;s15;s2s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s1;s13;s14;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10649.inp" -scrdir="/scratch/" chk=000226550-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226550 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 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 1.0078250 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 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 (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| 0.000654 0.000116 0.109438 0.029304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.377260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.9113007265 206 480 206 63 63 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 35 35 35 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 0 216.1479999999999 AuxInfo=1/0/N:13,14,11,12,5,6,7,8,16,15,10,4,9,17,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,17.1/rA:35OOO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s4;s10;s10;s11;s12;s13s14;s15;s2s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s1;s13;s14;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.459954 0.000000 10.820422 2.322373 0.000000 4.385731 7.297388 6.954544 0.000000 3.867373 8.356569 7.727838 1.556984 0.000000 3.867158 7.655578 7.217488 1.556849 2.549693 0.000000 2.499357 9.772462 9.173053 2.569602 1.547917 2.978818 0.000000 2.499889 9.182056 8.748617 2.570118 2.979914 1.547610 2.541895 0.000000 1.477496 10.029457 9.362285 3.007066 2.552273 2.551885 1.541946 1.542421 0.000000 5.858520 5.859385 5.546368 1.526535 2.561694 2.555868 3.932737 3.929231 4.429370 0.000000 6.918839 5.253840 5.475487 2.561166 3.657117 3.627963 4.948606 4.927457 5.566983 1.416613 0.000000 6.444752 5.395215 4.568514 2.570009 3.164989 3.176530 4.609824 4.617794 4.967382 1.421249 2.429591 0.000000 8.252113 4.034029 4.462825 3.866776 4.845027 4.815510 6.242124 6.219474 6.858647 2.466406 1.413714 2.812606 0.000000 7.853631 4.222673 3.289951 3.869101 4.479773 4.481448 5.971890 5.973121 6.376196 2.466345 2.812520 1.409114 2.435978 0.000000 8.677120 3.365892 3.207872 4.394323 5.194659 5.179939 6.690691 6.679338 7.219107 2.867804 2.456094 2.455980 1.414316 1.418677 0.000000 10.193397 2.416642 2.477601 5.925458 6.677637 6.666372 8.192152 8.182974 8.729483 4.398931 3.862045 3.861462 2.560130 2.564506 1.531165 0.000000 10.757691 1.402296 1.250536 6.639181 7.514937 7.069726 8.985065 8.617227 9.294861 5.157833 4.786386 4.444159 3.598411 3.133717 2.520895 1.521140 0.000000 4.519947 7.658093 7.619605 1.111338 2.163916 2.163787 2.786719 2.787384 3.350484 2.146878 2.601294 3.457804 4.013607 4.613200 4.850752 6.353344 7.151377 0.000000 4.682112 8.399817 7.855812 2.193756 1.106526 3.511673 2.191569 3.984907 3.511588 2.790231 3.586460 3.445763 4.678841 4.567096 5.102259 6.515612 7.539493 2.501135 0.000000 4.182667 8.252052 7.324890 2.189012 1.109146 2.830537 2.182277 3.394837 2.832921 2.801227 4.086075 2.868298 5.080389 4.157225 5.124028 6.541224 7.279752 3.084172 1.775413 0.000000 4.182844 7.508520 6.759310 2.188217 2.829841 1.109141 3.393760 2.182229 2.832764 2.794752 4.058066 2.880588 5.050189 4.158193 5.107574 6.528375 6.797894 3.083593 3.838391 2.659053 0.000000 4.682502 7.166845 6.976019 2.193261 3.511459 1.106468 3.983967 2.191559 3.511566 2.780219 3.534766 3.462756 4.625579 4.568725 5.075525 6.494755 6.762684 2.501009 4.356115 3.838746 1.775061 0.000000 2.722123 10.543156 9.796164 3.532480 2.197838 3.982918 1.105850 3.496539 2.175611 4.751120 5.787209 5.259490 7.009375 6.574503 7.363302 8.820097 9.663690 3.802150 2.540897 2.510421 4.220127 5.030819 0.000000 2.748505 10.076530 9.715239 2.843777 2.184846 3.385647 1.112109 2.812528 2.171867 4.247361 5.002722 5.187014 6.363626 6.505464 7.026170 8.531864 9.398697 2.603868 2.511296 3.097981 4.071076 4.211793 1.784243 0.000000 2.748270 9.487027 9.303373 2.846044 3.388378 2.185374 2.813607 1.112016 2.172302 4.245739 4.982957 5.195808 6.342457 6.508131 7.016656 8.524389 9.037335 2.606623 4.214472 4.073421 3.098409 2.512051 3.815015 2.626650 0.000000 2.722913 9.596392 9.110124 3.532736 3.983298 2.197559 3.496149 1.105847 2.175607 4.745641 5.756181 5.270436 6.974670 6.575481 7.345080 8.804899 9.074547 3.803121 5.031224 4.220099 2.509845 2.541451 4.328079 3.814306 1.784113 0.000000 2.035670 10.014734 9.105329 3.423306 2.835949 2.835942 2.177224 2.177739 1.106013 4.637933 5.926335 4.855304 7.103567 6.231627 7.249216 8.710024 9.182376 4.043905 3.841624 2.667152 2.667378 3.841825 2.488770 3.086680 3.087012 2.488289 0.000000 6.849326 5.968735 6.457289 2.760582 3.889160 3.849505 4.951669 4.921095 5.623587 2.175259 1.097177 3.427168 2.174349 3.909662 3.444491 4.733404 5.678614 2.332772 3.754452 4.564443 4.528561 3.683543 5.839453 4.760897 4.729937 5.795386 6.171186 0.000000 5.974117 6.184845 5.035716 2.782406 3.029146 3.061804 4.336402 4.359207 4.518227 2.184752 3.429461 1.096668 3.909136 2.164131 3.440938 4.727743 5.152184 3.842129 3.517711 2.396586 2.438545 3.564649 4.874479 5.108870 5.130101 4.907761 4.185716 4.342343 0.000000 0.991973 11.676614 11.220527 4.512187 4.119305 4.121011 2.691820 2.695422 2.020588 6.034403 6.938231 6.810055 8.321447 8.210418 8.898455 10.428501 11.054717 4.398916 4.818056 4.658780 4.660705 4.821388 3.019591 2.519588 2.522820 3.025575 2.868641 6.711703 6.480898 0.000000 9.090528 3.949117 4.887834 4.737691 5.741967 5.702543 7.077738 7.046075 7.743966 3.454172 2.177317 3.909229 1.096660 3.432644 2.176772 2.762368 3.825356 4.685341 5.482482 6.077064 6.037425 5.410926 7.857048 7.071327 7.040391 7.808273 8.072484 2.497696 5.005780 9.073778 0.000000 8.443570 4.275075 2.760035 4.744847 5.193302 5.196692 6.655946 6.658473 6.976008 3.456466 3.908721 2.175919 3.429522 1.096265 2.177149 2.762407 2.998366 5.586308 5.319472 4.669417 4.672493 5.323912 7.163737 7.303934 7.307675 7.166621 6.672249 5.005859 2.488710 8.896993 4.339177 0.000000 10.545599 3.220087 2.704132 6.383792 6.906145 7.210338 8.450787 8.700322 9.077492 4.883235 4.504758 4.176283 3.300691 2.839241 2.172552 1.105226 2.125841 6.889062 6.653299 6.659012 6.986365 7.182405 8.958983 8.859053 9.106786 9.356085 8.980644 5.413153 4.914918 10.832976 3.563258 2.760740 0.000000 10.751040 2.440301 3.314075 6.392310 7.214038 7.222472 8.700878 8.707868 9.313280 4.892837 4.055613 4.630421 2.645038 3.468743 2.175836 1.100880 2.151367 6.647856 6.961537 7.219988 7.227939 6.975430 9.362630 8.915270 8.924017 9.373187 9.403262 4.731829 5.591311 10.896520 2.386716 3.824104 1.793437 0.000000 11.895874 0.996397 2.397413 7.875367 8.967511 8.064464 10.348244 9.578678 10.480182 6.489544 6.001194 5.941033 4.874739 4.806063 4.152431 3.283100 1.969351 8.284923 9.102272 8.805984 7.841686 7.520369 11.134041 10.696643 9.929921 9.891468 10.409254 6.727643 6.626220 12.150142 4.857361 4.721892 3.993653 3.423030 0.000000 C14H18O3 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 0 216.1479999999999 AuxInfo=1/0/N:13,14,11,12,5,6,7,8,16,15,10,4,9,17,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,14.3,17.1/rA:35OOO1CCCCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s4;s10;s10;s11;s12;s13s14;s15;s2s3s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s12;s1;s13;s14;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4424654 0.1567432 0.1538618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8305 LenP2D= 27194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.90D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.616009570084 -768.621146630695 -0.005137060610 -768.846928134144 -0.225781503449 -767.941146811609 0.905781322535 -768.892832529515 -0.951685717906 -768.982696712744 -0.089864183230 -768.983932987669 -0.001236274925 -768.984137508586 -0.000204520917 -768.984160591190 -0.000023082604 -768.984485715368 -0.000325124177 -768.984485303151 0.000000412217 -768.984486261971 -0.000000958820 -768.984486409594 -0.000000147623 -768.984486505628 -0.000000096034 -768.984486507299 -0.000000001671 -768.984486507531 -0.000000000232 -768.984486507549 -0.000000000018 -768.984486507573 -0.000000000023 -768.984486508 18 7.651488404217e+02 -4.079297819132e+03 1.402253191476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748261. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.79D+02 7.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 6.87D+01 2.14D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 2.13D-01 7.43D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.17D-04 1.32D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.28D-08 9.41D-06. 5 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.13D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 5.26D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.625 -0.380 131.181 1.022 15.016 125.627 316.500 -5.068 251.461 4.012 68.711 238.585 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2228.800S Tue Jan 9 02:23:09 2018 -18.81618 -18.77139 -18.75180 -10.04391 -9.94463 -9.92486 -9.92416 -9.91451 -9.90982 -9.90938 -9.90662 -9.90575 -9.90542 -9.89803 -9.89767 -9.89494 -9.89470 -1.02120 -0.94110 -0.91878 -0.78821 -0.75800 -0.72369 -0.68081 -0.67676 -0.67450 -0.63692 -0.57322 -0.55476 -0.55420 -0.54867 -0.52256 -0.50468 -0.45955 -0.44930 -0.44530 -0.42275 -0.41786 -0.41300 -0.39723 -0.39626 -0.39196 -0.37830 -0.37447 -0.36922 -0.36307 -0.35594 -0.34218 -0.33687 -0.33059 -0.31731 -0.31498 -0.30654 -0.30234 -0.29072 -0.28092 -0.27956 -0.27779 -0.25827 -0.23944 -0.22822 -0.21459 -0.21055 -0.06045 -0.04105 -0.03412 0.03442 0.04376 0.07995 0.08385 0.08939 0.09403 0.09797 0.10681 0.11394 0.12601 0.12731 0.13363 0.14078 0.14568 0.14777 0.15369 0.15995 0.16031 0.17198 0.17471 0.17931 0.18159 0.18978 0.19257 0.20820 0.20993 0.21037 0.21931 0.22585 0.22927 0.23443 0.24520 0.25564 0.27365 0.28746 0.29204 0.29793 0.30298 0.30397 0.31255 0.32239 0.33244 0.34452 0.34567 0.35188 0.35656 0.36193 0.37078 0.37315 0.37586 0.39082 0.39337 0.40316 0.41761 0.42361 0.43319 0.43606 0.44024 0.44724 0.44951 0.45936 0.48011 0.48354 0.49259 0.49558 0.51189 0.52424 0.52783 0.54504 0.58427 0.58972 0.59132 0.62591 0.63211 0.64742 0.66471 0.67029 0.69418 0.71348 0.72889 0.74285 0.75802 0.78837 0.79187 0.79837 0.80998 0.81689 0.84153 0.86683 0.87551 0.89225 0.90831 0.92836 0.94965 0.95384 0.95620 0.98551 0.99409 1.00363 1.00987 1.04286 1.05854 1.07359 1.09003 1.10854 1.12172 1.14046 1.15599 1.18011 1.18943 1.19437 1.21030 1.23262 1.26218 1.30629 1.36122 1.38911 1.43752 1.44181 1.49083 1.58366 1.65704 1.76683 22.31120 22.41920 22.48064 22.55052 22.57850 22.59359 22.60507 22.63736 22.66366 22.66682 22.67832 22.70473 22.73484 22.79082 41.44083 41.51274 41.53762 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 O O O 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 H -0.442387 -0.407320 -0.235858 -0.212224 -0.449851 -0.448662 -0.442071 -0.441500 -0.057471 0.554120 -0.477125 -0.396158 -0.414742 -0.384344 0.441239 -0.615969 0.211251 0.200642 0.219466 0.204358 0.206139 0.220275 0.225664 0.181626 0.181653 0.225801 0.219733 0.233447 0.228935 0.318889 0.232038 0.256760 0.246420 0.240775 0.376453 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 O O O C C C C C C C C C C C C C C -0.123498 -0.030867 -0.235858 -0.011582 -0.026027 -0.022247 -0.034782 -0.034045 0.162261 0.554120 -0.243678 -0.167223 -0.182705 -0.127585 0.441239 -0.128775 0.211251 0.00000 -3.77830613e-01 9.05916643e-01 6.71320245e-01 2.17625442e+02 -3.79544777e-01 1.31181401e+02 1.02247381e+00 1.50162004e+01 1.25627313e+02 -22.4122 -4.1309 -0.0003 0.0006 0.0006 5.3828 17.5125 26.0001 37.2499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3050 25.4140 37.0604 50.3518 64.3303 98.8927 164.8126 190.4456 210.7949 233.6158 261.4156 283.2575 326.1282 338.2641 370.2337 396.5145 408.1159 432.3394 451.9400 457.3632 488.9944 522.6839 543.1317 570.7204 636.1504 638.6685 698.4026 734.5100 764.2719 784.4476 805.2212 825.1107 838.1929 849.1818 870.6970 883.3771 898.5133 929.6356 949.3498 951.0430 966.2019 975.2661 1007.8519 1015.3903 1035.2945 1056.0607 1056.8079 1084.2196 1097.2082 1119.7416 1146.3011 1179.2626 1181.9644 1194.5150 1204.8916 1211.1671 1214.8567 1242.9035 1269.4876 1270.3253 1288.8169 1294.8642 1308.7938 1312.2180 1328.2899 1331.1298 1345.6347 1347.1600 1356.8598 1371.3884 1386.8859 1416.0883 1454.8604 1457.3189 1461.3801 1468.9197 1475.0304 1504.7998 1583.1816 1621.2048 1661.6565 2950.2738 2953.2101 2955.9603 2973.7859 2978.9503 3018.4913 3021.9760 3036.8083 3042.6853 3043.1533 3054.1764 3100.8981 3114.1394 3120.6491 3137.5484 3146.6153 3504.3622 3540.5858 4.0521 5.3751 7.8053 4.7863 4.0282 5.9758 4.0586 4.9893 1.7788 5.0269 2.9382 1.3223 3.0389 2.8396 4.3852 2.4260 2.8214 2.0520 2.6139 3.3459 2.7865 3.4117 2.6355 3.4803 5.7362 1.6032 3.1710 3.3786 2.9652 1.4613 2.5794 2.3058 3.3060 1.2552 3.1848 2.8723 1.3838 1.9143 2.8086 1.7590 1.6560 1.3819 2.9233 2.6897 2.1191 1.1642 1.8784 1.7991 2.8529 1.4119 2.2431 1.2209 1.3372 1.1529 2.9068 1.3276 2.0532 1.3894 1.4482 1.4650 1.4026 1.3721 1.2579 1.7411 1.3166 1.5164 1.5134 1.4255 1.4808 1.2683 4.7189 2.3581 1.0987 1.0886 1.0897 1.0869 1.1009 2.5509 6.5266 6.3941 8.4909 1.0667 1.0772 1.0708 1.0614 1.0631 1.0619 1.0847 1.0975 1.0985 1.0981 1.0985 1.1003 1.0873 1.0872 1.0962 1.0967 1.0638 1.0658 0.0003 0.0020 0.0063 0.0071 0.0098 0.0344 0.0650 0.1066 0.0466 0.1616 0.1183 0.0625 0.1904 0.1914 0.3542 0.2247 0.2769 0.2260 0.3146 0.4124 0.3926 0.5492 0.4581 0.6679 1.3677 0.3853 0.9113 1.0739 1.0205 0.5298 0.9854 0.9249 1.3685 0.5333 1.4225 1.3206 0.6582 0.9747 1.4914 0.9374 0.9109 0.7744 1.7495 1.6339 1.3382 0.7650 1.2360 1.2461 2.0235 1.0430 1.7366 1.0003 1.1006 0.9692 2.4863 1.1475 1.7854 1.2646 1.3751 1.3929 1.3727 1.3554 1.2695 1.7664 1.3686 1.5831 1.6146 1.5243 1.6063 1.4053 5.3477 2.7861 1.3701 1.3622 1.3711 1.3817 1.4112 3.4034 9.6382 9.9015 13.8130 5.4702 5.5352 5.5128 5.5301 5.5583 5.7004 5.8363 5.9633 5.9920 5.9917 6.0374 6.2336 6.2127 6.2382 6.3582 6.3980 7.6973 7.8715 0.0062 0.6011 1.7974 0.4520 1.8251 0.9307 0.9088 0.4037 6.0268 0.4023 4.0144 53.0398 2.4080 70.2064 1.2705 5.4914 0.2359 6.8453 2.6322 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