Gaussian 09 GINC-KIMIK2099 CBGUSER 000122486 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1479999999999 0 1 AuxInfo=1/0/N:16,17,13,14,12,9,7,6,15,8,5,4,11,10,3,2,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s13;s14;s15;s15;s4;s5;s6;s6;s7;s7;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18473.inp" -scrdir="/scratch/" chk=000122486.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122486 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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 10 11 10 11 5 6 10 18 7 11 19 8 20 21 9 22 23 9 12 24 13 25 26 14 27 28 15 29 16 17 30 31 32 33 34 35 1.3661 1.3671 1.2206 1.2199 1.5188 1.5357 1.503 1.0955 1.5233 1.5043 1.0993 1.5025 1.0982 1.0951 1.4945 1.0963 1.0975 1.3408 1.5015 1.0873 1.5252 1.0973 1.098 1.5033 1.0906 1.0977 1.3465 1.0895 1.5025 1.5054 1.0948 1.0949 1.0946 1.0965 1.0948 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 1 1 2 1 1 3 8 8 8 13 13 25 12 12 12 14 14 27 13 13 15 14 14 16 15 15 15 30 30 31 15 15 15 33 33 34 1 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 6 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 12 12 8 24 24 2 4 4 3 5 5 13 25 26 25 26 26 14 27 28 27 28 28 15 29 29 16 17 17 30 31 32 31 32 32 33 34 35 34 35 35 110.5726 115.8465 101.0301 109.7984 108.4903 111.1207 110.029 115.6487 101.7923 109.9142 115.2423 108.6285 104.9746 115.733 107.5616 109.5546 108.9048 108.9789 105.6266 115.4339 110.2745 108.6608 108.6301 107.0203 106.4018 122.4382 115.9386 121.6217 124.3483 116.0714 119.5782 124.9806 108.781 126.091 124.7927 108.0322 127.0354 111.5148 109.0035 111.1561 109.2662 109.8427 105.8823 110.8527 110.4665 108.0586 114.6567 107.2044 105.196 127.7132 114.9426 117.3418 125.0694 120.4619 114.4659 110.3017 111.5774 110.5335 107.7693 108.7435 107.8095 109.7113 109.9879 115.0326 107.6231 105.3958 108.7678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 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 11 11 11 19 19 19 4 4 7 7 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 12 12 6 6 6 9 9 9 8 8 8 25 25 25 26 26 26 12 12 27 27 28 28 13 13 29 29 14 14 14 17 17 17 14 14 14 16 16 16 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 10 10 11 11 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 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 2 4 3 5 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 9 12 9 12 9 12 8 24 8 24 8 24 7 24 7 24 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 15 29 15 29 16 17 16 17 30 31 32 30 31 32 33 34 35 33 34 35 -174.4437 9.7492 -173.0199 11.0242 38.6595 -87.038 162.0838 155.625 29.9275 -80.9507 -88.2051 146.0975 35.2192 -28.1874 -150.1784 95.4761 -140.903 97.1061 -17.2395 98.0112 -23.9797 -138.3253 -25.5797 158.6717 96.6644 -79.0841 -141.579 42.6725 -29.446 -153.004 90.7338 89.0449 -34.5131 -150.7754 -153.5428 82.8992 -33.3631 -26.4371 157.7235 -152.4023 31.7583 88.1471 -87.6923 8.9763 -171.4696 130.2488 -50.1971 -114.9876 64.5664 10.3692 -170.1743 134.7886 -45.7548 -110.7025 68.7541 -0.0084 -179.4471 -179.5375 1.0238 -61.6374 59.0849 175.4208 117.9206 -121.3571 -5.0212 -64.5515 63.6674 178.2476 174.8801 -56.9011 57.6791 59.1374 -172.6438 -58.0635 123.8367 -56.7422 -2.0766 177.3444 -118.44 60.9811 179.9944 0.6368 0.5854 -178.7722 121.4132 1.6626 -118.2938 -59.1952 -178.9457 61.0979 139.5979 -102.2036 21.0065 -39.8244 78.3741 -158.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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= 8986 LenP2D= 29897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.20D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00106 0.00377 0.00470 0.00653 0.00740 0.00825 0.01238 0.01333 0.01340 0.01430 0.01647 0.01715 0.01834 0.02863 0.02993 0.03244 0.03629 0.04127 0.04196 0.04406 0.04749 0.04830 0.05452 0.05551 0.05664 0.05751 0.05844 0.06139 0.06855 0.07063 0.07279 0.07355 0.07389 0.08549 0.09397 0.09474 0.09635 0.09785 0.10663 0.12025 0.13037 0.13228 0.15974 0.16001 0.16003 0.16009 0.16024 0.16044 0.16080 0.16166 0.16318 0.19616 0.21139 0.22065 0.22175 0.22804 0.23717 0.24045 0.24704 0.25032 0.25700 0.26378 0.28060 0.28457 0.28852 0.30345 0.30613 0.31056 0.31607 0.31946 0.32193 0.32348 0.32643 0.33694 0.33859 0.33911 0.33973 0.34009 0.34013 0.34028 0.34148 0.34163 0.34213 0.34245 0.34270 0.34445 0.34705 0.34735 0.34852 0.35114 0.35310 0.36308 0.37596 0.49755 0.55134 0.58011 0.95197 0.95771 RFO step: Lambda=-2.26571785D-08. 1 2 0.00123222 0.00000096 0.00000058 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A66 A67 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 2.75144 2.74054 2.32770 2.32792 2.93331 2.94709 2.88504 2.08123 2.92491 2.89850 2.09801 2.87489 2.09044 2.09811 2.86402 2.09647 2.09228 2.56777 2.87070 2.07613 2.95472 2.09937 2.09234 2.86358 2.08913 2.09825 2.57914 2.08295 2.87430 2.87163 2.09424 2.08596 2.09451 2.09437 2.09419 2.08342 1.90219 1.96551 1.80114 1.96338 1.89227 1.90655 1.93186 2.04538 1.79216 1.87978 2.00854 1.89920 1.82204 1.96226 1.89440 1.91796 1.93236 1.90158 1.85209 1.99690 1.89134 1.91137 1.91708 1.90117 1.83944 2.11015 2.03370 2.13847 2.18953 2.01513 2.07847 2.11355 1.88365 2.28441 2.11859 1.88436 2.27970 1.98621 1.91360 1.91129 1.88110 1.90202 1.86563 1.96831 1.91524 1.87092 1.94135 1.91341 1.84950 2.24091 1.99526 2.04699 2.10708 2.17999 1.99612 1.93555 1.95244 1.93933 1.88617 1.86012 1.88673 1.92764 1.93075 1.98081 1.85628 1.87638 1.88683 -3.03416 0.16152 -2.98684 0.18650 0.70374 -1.51570 2.85048 2.74048 0.52103 -1.39597 -1.46001 2.60374 0.68673 -0.82321 -2.96692 1.29795 -2.80489 1.33459 -0.68373 1.37164 -0.77207 -2.79039 -0.43328 2.76957 1.65466 -1.42567 -2.53763 0.66523 -0.23380 -2.37912 1.90603 1.87566 -0.26966 -2.26770 -2.37056 1.76731 -0.23073 -0.44634 2.73096 -2.68906 0.48824 1.51377 -1.59211 0.50697 -2.67811 2.62919 -0.55589 -1.62350 1.47460 -0.12927 3.02334 2.00207 -1.12851 -2.27462 0.87798 -0.01871 3.11150 -3.11415 0.01606 -0.99838 1.10966 -3.13173 2.09896 -2.07619 -0.03440 -1.07883 1.09590 3.09681 3.07821 -1.03024 0.97067 1.05963 -3.04883 -1.04791 2.23656 -0.89733 0.07618 -3.05770 -1.96354 1.18576 -3.13399 0.00943 -0.00030 -3.14007 2.09632 -0.01082 -2.12130 -1.04691 3.12914 1.01866 2.06793 -2.16484 -0.04053 -1.07194 0.97847 3.10278 0.00006 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00016 0.00001 -0.00005 0.00006 0.00001 0.00004 -0.00009 0.00003 -0.00001 -0.00002 0.00007 0.00009 -0.00012 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00008 0.00004 0.00003 -0.00007 0.00020 -0.00006 0.00001 -0.00010 -0.00006 0.00000 0.00008 -0.00001 -0.00015 0.00001 0.00001 0.00005 -0.00004 0.00009 -0.00005 -0.00010 0.00011 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00003 -0.00004 0.00006 -0.00002 0.00029 0.00025 -0.00007 0.00004 0.00031 0.00039 0.00047 0.00033 0.00040 0.00048 0.00038 0.00045 0.00053 -0.00029 -0.00034 -0.00042 -0.00019 -0.00024 -0.00032 -0.00036 -0.00041 -0.00049 -0.00042 -0.00046 -0.00058 -0.00062 -0.00043 -0.00047 -0.00033 -0.00042 -0.00045 -0.00048 -0.00057 -0.00060 -0.00035 -0.00044 -0.00047 -0.00028 -0.00016 -0.00021 -0.00009 -0.00042 -0.00030 0.00038 0.00043 0.00044 0.00050 0.00045 0.00051 0.00037 0.00019 0.00040 0.00022 0.00038 0.00021 -0.00040 -0.00022 -0.00046 -0.00028 0.00081 0.00077 0.00075 0.00086 0.00083 0.00080 -0.00026 -0.00020 -0.00022 -0.00024 -0.00018 -0.00020 -0.00016 -0.00010 -0.00012 -0.00158 -0.00146 -0.00163 -0.00151 -0.00171 -0.00159 0.00030 -0.00005 0.00018 -0.00017 -0.00049 -0.00051 -0.00053 -0.00018 -0.00020 -0.00022 0.00116 0.00109 0.00105 0.00083 0.00076 0.00073 2.75158 2.74045 2.32768 2.32793 2.93342 2.94705 2.88494 2.08123 2.92479 2.89857 2.09801 2.87493 2.09043 2.09811 2.86403 2.09648 2.09229 2.56775 2.87066 2.07612 2.95482 2.09938 2.09234 2.86352 2.08912 2.09822 2.57916 2.08293 2.87434 2.87159 2.09426 2.08594 2.09450 2.09434 2.09421 2.08340 1.90212 1.96536 1.80107 1.96339 1.89238 1.90659 1.93194 2.04539 1.79204 1.87968 2.00856 1.89937 1.82205 1.96221 1.89446 1.91797 1.93240 1.90149 1.85213 1.99689 1.89132 1.91144 1.91717 1.90104 1.83944 2.11012 2.03373 2.13847 2.18952 2.01514 2.07847 2.11349 1.88363 2.28449 2.11862 1.88439 2.27963 1.98641 1.91354 1.91130 1.88100 1.90195 1.86564 1.96839 1.91523 1.87077 1.94136 1.91342 1.84955 2.24087 1.99535 2.04694 2.10698 2.18010 1.99611 1.93558 1.95242 1.93934 1.88618 1.86007 1.88675 1.92764 1.93071 1.98084 1.85624 1.87645 1.88681 -3.03387 0.16176 -2.98691 0.18654 0.70406 -1.51532 2.85094 2.74081 0.52143 -1.39549 -1.45963 2.60419 0.68726 -0.82350 -2.96726 1.29753 -2.80507 1.33435 -0.68405 1.37128 -0.77249 -2.79088 -0.43370 2.76911 1.65408 -1.42629 -2.53806 0.66476 -0.23413 -2.37954 1.90558 1.87518 -0.27023 -2.26830 -2.37091 1.76686 -0.23120 -0.44662 2.73080 -2.68927 0.48815 1.51335 -1.59241 0.50735 -2.67768 2.62963 -0.55539 -1.62305 1.47511 -0.12890 3.02353 2.00247 -1.12829 -2.27424 0.87819 -0.01911 3.11129 -3.11461 0.01579 -0.99757 1.11043 -3.13099 2.09982 -2.07536 -0.03359 -1.07909 1.09570 3.09659 3.07797 -1.03042 0.97046 1.05947 -3.04892 -1.04804 2.23498 -0.89879 0.07455 -3.05922 -1.96524 1.18417 -3.13369 0.00938 -0.00012 -3.14024 2.09582 -0.01133 -2.12183 -1.04709 3.12894 1.01844 2.06909 -2.16375 -0.03948 -1.07111 0.97923 3.10350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.006740 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.660040e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 10 11 10 11 5 6 10 18 7 11 19 8 20 21 9 22 23 9 12 24 13 25 26 14 27 28 15 29 16 17 30 31 32 33 34 35 1.456 1.4502 1.2318 1.2319 1.5522 1.5595 1.5267 1.1013 1.5478 1.5338 1.1102 1.5213 1.1062 1.1103 1.5156 1.1094 1.1072 1.3588 1.5191 1.0986 1.5636 1.1109 1.1072 1.5153 1.1055 1.1103 1.3648 1.1023 1.521 1.5196 1.1082 1.1038 1.1084 1.1083 1.1082 1.1025 -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 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 A66 A67 10 5 5 5 6 6 10 4 4 4 7 7 11 4 4 4 8 8 20 5 5 5 9 9 22 6 6 9 7 7 8 1 1 2 1 1 3 8 8 8 13 13 25 12 12 12 14 14 27 13 13 15 14 14 16 15 15 15 30 30 31 15 15 15 33 33 34 1 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 6 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 12 12 8 24 24 2 4 4 3 5 5 13 25 26 25 26 26 14 27 28 27 28 28 15 29 29 16 17 17 30 31 32 31 32 32 33 34 35 34 35 35 108.9873 112.6154 103.1978 112.4934 108.4193 109.2373 110.6876 117.1916 102.6833 107.7032 115.0811 108.8164 104.3953 112.4293 108.5414 109.8908 110.7162 108.9523 106.1172 114.4142 108.3658 109.5133 109.8405 108.9288 105.3921 120.9026 116.5226 122.5255 125.4509 115.4585 119.0878 121.0972 107.9254 130.8871 121.386 107.966 130.6171 113.8016 109.6412 109.509 107.779 108.9776 106.8929 112.7757 109.7351 107.1958 111.2309 109.6303 105.9687 128.3948 114.32 117.2838 120.7265 124.9042 114.3692 110.8988 111.8664 111.1155 108.0696 106.5768 108.1016 110.4455 110.6238 113.4922 106.3571 107.5087 108.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 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 11 11 11 19 19 19 4 4 7 7 19 19 4 4 20 20 21 21 5 5 22 22 23 23 6 6 12 12 6 6 6 9 9 9 8 8 8 25 25 25 26 26 26 12 12 27 27 28 28 13 13 29 29 14 14 14 17 17 17 14 14 14 16 16 1 1 1 1 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 10 10 11 11 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 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 2 4 3 5 7 11 19 7 11 19 7 11 19 8 20 21 8 20 21 8 20 21 1 2 1 2 1 2 9 22 23 9 22 23 9 22 23 1 3 1 3 1 3 9 12 9 12 9 12 8 24 8 24 8 24 7 24 7 24 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 15 29 15 29 15 29 16 17 16 17 30 31 32 30 31 32 33 34 35 33 34 -173.8445 9.2542 -171.1334 10.6856 40.3215 -86.8433 163.3204 157.0179 29.8531 -79.9832 -83.6521 149.1831 39.3468 -47.1664 -169.992 74.3671 -160.7082 76.4663 -39.1746 78.5889 -44.2366 -159.8775 -24.8254 158.6849 94.8048 -81.6849 -145.3956 38.1147 -13.3958 -136.3136 109.2073 107.4674 -15.4504 -129.9295 -135.8229 101.2593 -13.2198 -25.5736 156.4723 -154.072 27.9739 86.7328 -91.2214 29.0473 -153.4444 150.6415 -31.8501 -93.02 84.4884 -7.4065 173.2245 114.71 -64.659 -130.3263 50.3047 -1.072 178.276 -178.4278 0.9203 -57.2029 63.5789 -179.4351 120.2615 -118.9568 -1.9707 -61.8123 62.7904 177.4343 176.3686 -59.0287 55.6152 60.7125 -174.6848 -60.041 128.1452 -51.4132 4.365 -175.1934 -112.5023 67.9393 -179.5641 0.54 -0.0169 -179.9128 120.1101 -0.6198 -121.5416 -59.9837 179.2864 58.3647 118.4838 -124.0361 -2.3222 -61.4179 56.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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5.083657 5.300769 0.000000 5.986854 6.081609 6.310406 4.664734 5.314128 3.129822 4.952857 2.582556 3.648234 5.506858 5.756599 1.563570 0.000000 6.011664 6.628771 5.857597 5.152276 5.437237 3.734482 4.919101 3.112072 3.778713 5.897260 5.596177 2.564270 1.515343 0.000000 5.760426 6.582846 5.557515 5.463759 5.682357 4.157864 5.378286 3.930089 4.537566 5.892082 5.465420 3.733414 2.593838 1.364824 0.000000 6.425297 7.637294 5.716336 6.459269 6.359273 5.336807 5.906146 4.993794 5.263779 6.844764 5.945603 4.937863 3.966263 2.509497 1.521016 0.000000 5.357820 5.921099 5.645787 5.401186 5.871257 4.157668 5.963299 4.462960 5.289451 5.460094 5.447741 4.403152 3.176053 2.558403 1.519600 2.555399 0.000000 3.304293 2.797947 4.541976 1.101341 2.220467 2.185614 3.131801 2.957103 3.293029 2.175257 3.350781 4.138406 5.115622 5.827797 6.307261 7.381042 6.274556 0.000000 2.825802 3.838969 2.982466 2.165667 1.110217 3.507993 2.176406 3.891453 3.391426 2.791326 2.105207 5.385840 6.336878 6.525235 6.792001 7.437386 6.950559 2.414770 0.000000 3.910450 3.225803 5.186417 2.180143 3.521941 1.106215 4.023561 2.174575 3.368600 2.866490 4.154362 2.691119 3.121239 4.086415 4.577073 5.922015 4.385047 2.406316 4.299341 0.000000 2.951592 3.328294 3.818536 2.200695 2.959560 1.110273 3.441929 2.155067 3.040770 2.588087 3.027699 3.038268 3.057177 3.328760 3.406435 4.547444 3.208485 3.082323 3.977508 1.771531 0.000000 3.968789 5.612104 2.589837 3.451396 2.169916 3.709765 1.109406 3.234742 2.160807 4.384525 2.590131 4.538348 5.312216 4.952782 5.227307 5.472851 5.903540 4.111448 2.780651 4.788300 3.837888 0.000000 4.559558 5.655796 3.824454 3.293075 2.183206 3.871913 1.107189 3.303528 2.147444 4.523677 3.387282 4.591196 5.774933 5.828340 6.396640 6.891120 7.041886 3.466893 2.288459 4.764960 4.450469 1.763151 0.000000 5.575450 6.432941 4.932917 3.981322 3.556847 3.504650 2.221588 2.122460 1.098639 5.374787 4.553182 2.728671 3.892827 3.908115 4.825322 5.399052 5.819748 4.268108 4.262201 4.262859 3.996498 2.603288 2.502429 0.000000 6.122707 5.768601 6.709484 4.091797 4.930065 2.880060 4.582891 2.162500 3.232464 5.257919 5.883921 1.110939 2.177093 3.495517 4.630379 5.934653 5.089512 4.062704 5.716760 2.584418 3.536800 5.329458 5.089865 3.475866 0.000000 6.490774 6.749457 6.437048 4.680458 4.990108 3.518383 4.137190 2.158017 2.621722 5.970066 5.883022 1.107216 2.190127 2.813992 4.117557 5.096405 5.072956 4.870697 5.845855 3.747513 3.965124 4.625074 4.616126 2.354126 1.781847 0.000000 5.545837 5.375991 6.235870 4.382845 5.270223 2.833538 5.233709 2.862555 4.106816 4.975571 5.583648 2.198705 1.105522 2.175258 2.764777 4.274300 2.768492 4.855661 6.280198 2.584825 2.620093 5.648344 6.121025 4.590469 2.499913 3.102374 0.000000 7.065426 6.997599 7.413370 5.647879 6.351641 4.120637 5.919131 3.503870 4.524857 6.509345 6.858475 2.168903 1.110346 2.158620 3.252699 4.534825 3.841357 5.983089 7.343574 3.933965 4.121289 6.299902 6.660645 4.595543 2.440165 2.486605 1.769309 0.000000 6.628770 7.418372 6.144577 5.672570 5.733435 4.364091 4.926097 3.403210 3.735973 6.579622 5.995708 2.812373 2.210651 1.102251 2.111140 2.667470 3.529868 6.301842 6.782424 4.823531 4.103472 4.862649 5.720994 3.558115 3.817143 2.617620 3.122301 2.607669 0.000000 5.852436 7.321238 4.948439 6.245049 5.980486 5.337541 5.641874 5.157213 5.284331 6.484876 5.344849 5.414281 4.616630 3.240119 2.178127 1.108223 2.832446 7.247326 7.013652 6.047111 4.467659 5.075255 6.646978 5.532715 6.431356 5.642732 4.808112 5.347111 3.438762 0.000000 6.978993 8.264916 6.023440 6.795931 6.552489 5.694421 5.843488 5.061765 5.131987 7.378257 6.300580 4.926880 4.146180 2.633712 2.186913 1.103840 3.514332 7.658497 7.602819 6.338190 5.065225 5.354706 6.726162 5.044734 5.976882 4.842045 4.705930 4.621805 2.314917 1.790388 0.000000 7.257971 8.384502 6.641662 7.409024 7.390096 6.239097 7.001426 5.978708 6.338141 7.685923 6.897183 5.788580 4.629724 3.250650 2.180968 1.108368 2.823570 8.333857 8.471475 6.721503 5.393105 6.566781 7.995600 6.463720 6.721505 5.960330 4.848320 5.030117 3.453987 1.776939 1.790868 0.000000 6.319539 6.807630 6.606128 6.475300 6.968311 5.222146 7.055018 5.513765 6.353102 6.448076 6.477952 5.296174 3.914912 3.265537 2.171199 2.836233 1.108293 7.332421 8.041923 5.351050 4.282763 6.951862 8.132179 6.820240 5.929758 5.911339 3.507080 4.348943 4.156524 3.219124 3.839674 2.653767 0.000000 4.655872 5.487894 4.898140 5.160087 5.493315 4.170567 5.752513 4.678694 5.359376 4.998225 4.810105 4.958809 3.966982 3.296832 2.173388 2.798196 1.108197 6.134745 6.530302 4.550224 3.093324 5.592926 6.857924 6.000655 5.680278 5.660366 3.522523 4.778067 4.179642 2.621893 3.819553 3.138466 1.774316 0.000000 5.168117 5.302830 5.864258 4.943826 5.687936 3.627689 5.918348 4.124183 5.167013 4.991222 5.434211 3.985336 2.783344 2.742518 2.204624 3.525986 1.102499 5.705302 6.734717 3.609565 2.785069 6.060575 6.966092 5.786937 4.470609 4.820952 2.043092 3.430184 3.832975 3.839675 4.373323 3.852516 1.782984 1.789712 0.000000 0.5973748 0.3010318 0.2848352 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= 205 205 205 205 205 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 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= 8848 LenP2D= 29059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.33D-03 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.462987168721 -768.596902089863 -0.133914921142 -768.705011361245 -0.108109271383 -768.010357064036 0.694654297210 -768.877785101762 -0.867428037726 -768.922567929507 -0.044782827745 -768.924782090120 -0.002214160613 -768.924844407547 -0.000062317428 -768.924860679847 -0.000016272300 -768.925060572269 -0.000199892422 -768.925060017398 0.000000554871 -768.925061079998 -0.000001062600 -768.925061246833 -0.000000166834 -768.925061279170 -0.000000032338 -768.925061283573 -0.000000004403 -768.925061283843 -0.000000000270 -768.925061283872 -0.000000000029 -768.925061283878 -0.000000000006 -768.925061284 18 7.663735232313e+02 -4.312554345603e+03 1.517266509170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 2818572288 MDV= 2591120296 LenX= 2591120296 LenY= 2591077419 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. 3.52121618e-01 -1.65283808e+00 -3.91531283e-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 -0.002179213 0.059616275 0.014289292 -0.010372767 0.014422859 0.023747197 0.008785096 0.022160914 -0.014398975 -0.016048319 -0.013288244 -0.002359676 0.010412559 -0.011623079 -0.009883397 0.002645445 -0.003206498 0.002927047 -0.002548794 -0.003895859 -0.008055087 0.001716983 -0.005063290 0.002616057 -0.002446476 0.002177698 -0.004876338 -0.002090923 -0.038517107 0.025987739 0.003260897 -0.020279995 -0.038806985 -0.005545283 -0.007844451 0.001262910 0.015659053 -0.000526634 -0.001352328 0.004985722 -0.002320340 -0.002994354 -0.003187707 0.004874154 0.012721115 0.001979772 -0.008859933 -0.003945116 0.001682313 0.009674640 0.001481399 0.000065346 -0.003077195 0.005227906 -0.006589074 -0.001385746 -0.000023196 0.000755501 -0.002154037 0.005890858 0.004557943 0.005909555 0.003454797 -0.001980951 0.005058402 -0.005812525 -0.005942001 -0.004508982 -0.005107810 0.004425124 -0.002747177 -0.004632210 -0.000328952 -0.006106479 0.007240862 0.001445961 -0.000689137 -0.005625211 -0.004010817 0.006098698 0.004095310 0.006606106 -0.005119009 0.004122989 0.002970454 -0.005349475 -0.006665182 -0.005321605 0.006164444 -0.002413483 0.002673608 -0.002756845 -0.005427764 0.003415859 0.007277090 0.002142285 0.000181673 0.008076812 0.000446623 -0.008688347 0.004691662 0.000367736 -0.000944188 -0.006883692 0.004357514 0.059616275 0.010870406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.947177406940 -768.947187706968 -0.000010300029 -768.947187220896 0.000000486073 -768.947187761152 -0.000000540256 -768.947187772420 -0.000000011268 -768.947187773962 -0.000000001542 -768.947187774138 -0.000000000176 -768.947187774163 -0.000000000025 -768.947187774178 -0.000000000015 -768.947187774 9 7.651306502666e+02 -4.214720922443e+03 1.469170777878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886761. IVT= 148812 IEndB= 148812 NGot= 2818572288 MDV= 2591120296 LenX= 2591120296 LenY= 2591077419 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. (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 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85908 0.96696 0.88846 1.19838 1.17093 1.01247 0.44784 0.34185 0.17817 1.13256 0.85907 0.98496 0.84459 1.02514 1.27909 1.06424 0.33510 0.41621 0.21329 1.13256 0.85909 0.98510 0.84164 1.01104 1.21663 1.14148 0.35037 0.32334 0.29208 1.17429 0.81405 0.72439 0.61772 0.87894 0.90617 0.85413 0.07792 0.22701 0.03298 1.17429 0.81408 0.72354 0.61690 0.91986 0.84353 0.87615 0.21067 0.04941 0.01322 1.17425 0.81408 0.71915 0.71153 0.83092 0.92920 0.91802 0.07536 0.20195 0.20847 1.17423 0.81421 0.72142 0.67142 0.86792 0.92444 0.89273 0.07374 0.17018 0.16084 1.17444 0.81402 0.75444 0.36021 0.86085 0.79405 0.90476 -0.09413 0.04704 -0.18331 1.17440 0.81410 0.74330 0.56470 0.86420 0.81509 0.91868 0.16135 0.25823 0.10834 1.17470 0.81380 0.80605 0.28775 0.74977 0.82394 0.84202 0.14539 0.14063 0.04537 1.17471 0.81388 0.80608 0.28800 0.71266 0.91416 0.78751 0.15506 0.11131 0.07016 1.17430 0.81417 0.72235 0.70033 0.86399 0.88066 0.91856 0.12793 0.16425 0.24781 1.17428 0.81420 0.72365 0.65468 0.89247 0.88053 0.89220 0.15641 0.12036 0.14463 1.17444 0.81408 0.74962 0.49616 0.80044 0.90973 0.87607 0.26035 0.02327 0.17693 1.17449 0.81412 0.75749 0.37087 0.77154 0.91574 0.85160 0.14568 -0.06411 -0.11579 1.17423 0.81432 0.72551 0.72495 0.91410 0.91461 0.89155 0.21762 0.22805 0.17738 1.17421 0.81431 0.72316 0.73133 0.91415 0.91498 0.89604 0.21693 0.23314 0.17705 0.51218 0.19546 0.50795 0.20283 0.51185 0.24323 0.50878 0.24154 0.50446 0.23694 0.51232 0.26874 0.51550 0.25922 0.51115 0.27809 0.51383 0.26696 0.51703 0.27382 0.51052 0.27577 0.51586 0.27864 0.50726 0.26937 0.51159 0.26255 0.50762 0.27684 0.50698 0.26714 0.50709 0.26721 0.51319 0.26709 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 -0.196666 -0.154257 -0.153342 -0.307601 -0.241656 -0.582946 -0.471124 0.567629 -0.422383 0.170584 0.166471 -0.614349 -0.453413 -0.281108 0.378381 -0.782315 -0.795294 0.292356 0.289219 0.244923 0.249679 0.258605 0.218942 0.225280 0.210760 0.219213 0.209144 0.213714 0.205498 0.223365 0.225857 0.215535 0.225878 0.225694 0.219724 0.00000 9.19561878e-01 -1.68970064e+00 -4.51058091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3373 -4.2948 -1.1465 5.0222 -106.0577 -102.8479 -107.5859 11.7319 7.3132 3.2380 -0.5605 2.6492 -2.0887 11.7319 7.3132 3.2380 6.3710 7.2279 -20.0911 24.1237 -26.8110 -35.1051 33.4202 -15.9788 6.5365 -3.7537 -3560.0775 -1416.2652 -1126.2614 -7.7126 47.8954 -57.2517 3.7305 13.4523 14.5601 -799.4134 -838.7115 -411.1587 7.3652 -20.6767 -1.8008 0 -768.9471878 3.154E-9 1.436E-5 -0.416719,1.9696475,-1.5529285,8.722377,5.4372076,2.4073394 C01 [X(C14H18O3)] 0.9195619 -1.6897006 -0.4510581 @ -0.000001339 0.000048103 -0.000052684 0.000005787 -0.000002619 -0.000021083 -0.000003826 -0.000018890 -0.000003048 -0.000001253 0.000022049 0.000020466 0.000000123 -0.000020789 -0.000021887 -0.000001560 0.000007560 0.000002303 -0.000007456 0.000004695 0.000006994 -0.000005648 -0.000013377 -0.000000525 -0.000002355 -0.000005064 0.000008216 0.000006625 -0.000072959 0.000040391 0.000001409 0.000023728 0.000039542 -0.000013901 0.000014032 -0.000002263 0.000004464 0.000018694 0.000007469 0.000000782 -0.000026381 -0.000008616 -0.000007222 0.000006552 0.000028825 0.000003060 0.000000992 -0.000012519 0.000007620 -0.000009921 -0.000001517 0.000001626 -0.000002189 -0.000002662 0.000004935 -0.000000133 0.000007639 0.000001640 0.000005296 -0.000005768 0.000006358 -0.000001950 -0.000006238 -0.000005366 -0.000003944 0.000000631 0.000009847 -0.000006723 0.000003653 0.000002335 0.000005534 0.000001205 0.000001070 -0.000002134 -0.000002102 0.000007732 0.000005947 0.000000463 0.000008767 0.000001714 -0.000003665 -0.000007502 -0.000004153 -0.000007993 0.000004475 0.000011298 0.000005373 -0.000001156 0.000000856 -0.000003442 -0.000001036 0.000002793 0.000003921 -0.000010144 0.000001874 -0.000003913 -0.000006497 -0.000000264 -0.000006507 -0.000002864 0.000000810 -0.000003289 0.000000470 0.000008961 -0.000007369 216.1479999999999 AuxInfo=1/0/N:16,17,13,14,12,9,7,6,15,8,5,4,11,10,3,2,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s13;s14;s15;s15;s4;s5;s6;s6;s7;s7;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000122486 EM64L-G09RevD.01 27-Aug-2017 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:16,17,13,14,12,9,7,6,15,8,5,4,11,10,3,2,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s13;s14;s15;s15;s4;s5;s6;s6;s7;s7;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20240.inp" -scrdir="/scratch/" chk=000122486-Freq.chk nprocshared=8 mem=21GB #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 000122486 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| 0.000211 0.000059 0.091086 0.028943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.594567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.4722967843 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:16,17,13,14,12,9,7,6,15,8,5,4,11,10,3,2,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s13;s14;s15;s15;s4;s5;s6;s6;s7;s7;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343028 0.000000 2.341269 4.626722 0.000000 2.412268 2.511954 3.595627 0.000000 2.414131 3.604860 2.515999 1.552242 0.000000 3.246658 3.262318 4.175668 1.559530 2.589086 0.000000 3.781782 5.015400 3.078244 2.645923 1.547797 3.020089 0.000000 4.371677 4.724396 4.595238 2.560672 2.963337 1.521328 2.555817 0.000000 4.523361 5.341464 4.148815 2.901476 2.575233 2.506815 1.515574 1.358804 0.000000 1.456001 1.231763 3.527671 1.526695 2.412958 2.503502 3.830762 3.846754 4.276949 0.000000 1.450233 3.527531 1.231880 2.409889 1.533822 3.204395 2.600193 3.851593 3.600372 2.365826 0.000000 5.706484 5.773425 5.980101 3.904026 4.480579 2.585759 3.956900 1.519110 2.524629 5.083657 5.300769 0.000000 5.986855 6.081610 6.310406 4.664734 5.314129 3.129822 4.952857 2.582556 3.648234 5.506858 5.756600 1.563571 0.000000 6.011664 6.628771 5.857597 5.152275 5.437237 3.734481 4.919100 3.112072 3.778713 5.897259 5.596178 2.564270 1.515342 0.000000 5.760426 6.582846 5.557515 5.463758 5.682357 4.157864 5.378286 3.930089 4.537566 5.892081 5.465420 3.733414 2.593839 1.364824 0.000000 6.425297 7.637294 5.716336 6.459268 6.359272 5.336807 5.906146 4.993794 5.263779 6.844763 5.945603 4.937862 3.966263 2.509498 1.521016 0.000000 5.357821 5.921100 5.645787 5.401186 5.871257 4.157668 5.963299 4.462960 5.289452 5.460094 5.447742 4.403151 3.176053 2.558402 1.519600 2.555399 0.000000 3.304292 2.797947 4.541976 1.101341 2.220467 2.185614 3.131800 2.957104 3.293029 2.175257 3.350780 4.138407 5.115623 5.827797 6.307261 7.381041 6.274556 0.000000 2.825802 3.838969 2.982466 2.165667 1.110217 3.507993 2.176406 3.891453 3.391426 2.791326 2.105207 5.385840 6.336879 6.525234 6.792001 7.437386 6.950559 2.414770 0.000000 3.910449 3.225803 5.186417 2.180142 3.521941 1.106215 4.023560 2.174576 3.368600 2.866490 4.154362 2.691120 3.121240 4.086415 4.577073 5.922015 4.385047 2.406316 4.299341 0.000000 2.951591 3.328293 3.818536 2.200694 2.959560 1.110273 3.441929 2.155068 3.040771 2.588086 3.027700 3.038268 3.057178 3.328760 3.406435 4.547445 3.208485 3.082322 3.977508 1.771531 0.000000 3.968789 5.612104 2.589836 3.451396 2.169917 3.709765 1.109407 3.234742 2.160807 4.384525 2.590130 4.538348 5.312216 4.952782 5.227307 5.472851 5.903540 4.111447 2.780651 4.788300 3.837889 0.000000 4.559558 5.655797 3.824454 3.293075 2.183206 3.871913 1.107189 3.303528 2.147444 4.523678 3.387282 4.591196 5.774933 5.828340 6.396640 6.891120 7.041886 3.466893 2.288459 4.764960 4.450469 1.763151 0.000000 5.575450 6.432941 4.932917 3.981321 3.556847 3.504650 2.221588 2.122460 1.098638 5.374787 4.553182 2.728671 3.892828 3.908115 4.825322 5.399051 5.819748 4.268108 4.262200 4.262860 3.996499 2.603288 2.502429 0.000000 6.122707 5.768601 6.709484 4.091797 4.930066 2.880060 4.582891 2.162501 3.232464 5.257919 5.883922 1.110939 2.177093 3.495517 4.630380 5.934653 5.089512 4.062705 5.716761 2.584419 3.536800 5.329459 5.089865 3.475866 0.000000 6.490774 6.749458 6.437048 4.680459 4.990108 3.518384 4.137190 2.158017 2.621722 5.970066 5.883022 1.107217 2.190127 2.813992 4.117557 5.096405 5.072956 4.870698 5.845855 3.747514 3.965125 4.625074 4.616126 2.354126 1.781847 0.000000 5.545837 5.375990 6.235869 4.382844 5.270223 2.833538 5.233708 2.862554 4.106816 4.975570 5.583648 2.198705 1.105522 2.175257 2.764778 4.274300 2.768492 4.855660 6.280198 2.584825 2.620093 5.648344 6.121024 4.590469 2.499913 3.102374 0.000000 7.065427 6.997600 7.413370 5.647879 6.351642 4.120637 5.919131 3.503870 4.524857 6.509345 6.858475 2.168903 1.110346 2.158620 3.252700 4.534825 3.841356 5.983090 7.343574 3.933966 4.121289 6.299902 6.660645 4.595543 2.440165 2.486605 1.769309 0.000000 6.628770 7.418372 6.144577 5.672570 5.733436 4.364091 4.926097 3.403209 3.735973 6.579622 5.995708 2.812373 2.210651 1.102251 2.111139 2.667469 3.529867 6.301842 6.782424 4.823531 4.103472 4.862649 5.720994 3.558115 3.817144 2.617620 3.122301 2.607669 0.000000 5.852436 7.321238 4.948438 6.245049 5.980486 5.337541 5.641875 5.157213 5.284331 6.484876 5.344849 5.414282 4.616630 3.240120 2.178126 1.108223 2.832445 7.247326 7.013652 6.047111 4.467659 5.075255 6.646978 5.532715 6.431356 5.642732 4.808112 5.347111 3.438762 0.000000 6.978992 8.264916 6.023439 6.795931 6.552488 5.694420 5.843488 5.061765 5.131987 7.378257 6.300580 4.926880 4.146179 2.633711 2.186912 1.103840 3.514332 7.658497 7.602819 6.338190 5.065225 5.354706 6.726161 5.044733 5.976882 4.842044 4.705929 4.621804 2.314916 1.790388 0.000000 7.257971 8.384502 6.641662 7.409024 7.390096 6.239097 7.001426 5.978708 6.338141 7.685923 6.897184 5.788580 4.629724 3.250651 2.180968 1.108368 2.823570 8.333857 8.471475 6.721504 5.393106 6.566781 7.995600 6.463720 6.721505 5.960330 4.848320 5.030117 3.453987 1.776940 1.790868 0.000000 6.319539 6.807630 6.606128 6.475301 6.968312 5.222146 7.055019 5.513766 6.353103 6.448076 6.477953 5.296174 3.914913 3.265537 2.171200 2.836234 1.108293 7.332422 8.041924 5.351051 4.282763 6.951863 8.132180 6.820241 5.929758 5.911339 3.507081 4.348944 4.156524 3.219124 3.839675 2.653767 0.000000 4.655872 5.487894 4.898140 5.160087 5.493315 4.170566 5.752513 4.678694 5.359377 4.998224 4.810106 4.958809 3.966982 3.296832 2.173387 2.798196 1.108198 6.134745 6.530302 4.550224 3.093324 5.592926 6.857924 6.000655 5.680278 5.660366 3.522523 4.778068 4.179641 2.621892 3.819552 3.138466 1.774316 0.000000 5.168118 5.302830 5.864258 4.943826 5.687936 3.627689 5.918348 4.124183 5.167014 4.991221 5.434211 3.985336 2.783344 2.742518 2.204624 3.525986 1.102498 5.705302 6.734717 3.609566 2.785070 6.060575 6.966093 5.786937 4.470609 4.820953 2.043092 3.430185 3.832975 3.839675 4.373323 3.852516 1.782984 1.789712 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:16,17,13,14,12,9,7,6,15,8,5,4,11,10,3,2,1/E:(1,2)/CRV:4.3,6.3,9.3,10.3,13.3,14.3,15.1,16.1/rA:35OO1O1CCCCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s2s4;s1s3s5;s8;s12;s13;s14;s15;s15;s4;s5;s6;s6;s7;s7;s9;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5973748 0.3010318 0.2848352 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= 8848 LenP2D= 29059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.33D-03 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.509885279849 -768.626810304224 -0.116925024376 -768.691047024239 -0.064236720015 -768.082740222286 0.608306801953 -768.913608551782 -0.830868329496 -768.942902181875 -0.029293630093 -768.946805914457 -0.003903732582 -768.947011924203 -0.000206009746 -768.947029665910 -0.000017741707 -768.947033731570 -0.000004065660 -768.947149555161 -0.000115823591 -768.947149424025 0.000000131136 -768.947149890874 -0.000000466849 -768.947149986318 -0.000000095444 -768.947150035655 -0.000000049337 -768.947150036732 -0.000000001077 -768.947150036798 -0.000000000066 -768.947150036835 -0.000000000037 -768.947150037 18 7.651308957838e+02 -4.214721297857e+03 1.469170955252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 2818572288 MDV= 2591119952 LenX= 2591119952 LenY= 2591077075 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 2.49D+02 9.16D+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= 9.38D+01 2.69D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 3.08D-01 5.99D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 6.89D-05 6.62D-04. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 7.59D-09 6.60D-06. 5 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 8.28D-13 9.77D-08. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 4.05D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.681 2.197 153.596 1.897 -1.715 157.945 202.677 5.004 277.137 8.397 -11.351 319.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.300S 2017-08-27T14:55:53.000+02:00 -18.83308 -18.79399 -18.79375 -10.05431 -10.05420 -9.95543 -9.95453 -9.92759 -9.92371 -9.92002 -9.90897 -9.90871 -9.90854 -9.90399 -9.89154 -9.88948 -9.88573 -1.04330 -1.00155 -0.95979 -0.79971 -0.74814 -0.72757 -0.71307 -0.68566 -0.63241 -0.62244 -0.61683 -0.59551 -0.56934 -0.54306 -0.52341 -0.47919 -0.46574 -0.46314 -0.44347 -0.43363 -0.42227 -0.41398 -0.40497 -0.40123 -0.39712 -0.38783 -0.38181 -0.37789 -0.37343 -0.36531 -0.35813 -0.34730 -0.33969 -0.33704 -0.33365 -0.32608 -0.32078 -0.31198 -0.30851 -0.29554 -0.29238 -0.28377 -0.26271 -0.24399 -0.21836 -0.20165 -0.08988 -0.06372 -0.02499 -0.00826 0.03905 0.06218 0.07286 0.08540 0.08842 0.09538 0.09926 0.10143 0.10688 0.11717 0.12143 0.12558 0.13007 0.14037 0.14815 0.15169 0.15617 0.15980 0.16320 0.16842 0.16988 0.17813 0.17922 0.18578 0.19014 0.20295 0.20766 0.21903 0.22608 0.23094 0.23604 0.24005 0.25229 0.25665 0.26277 0.26895 0.27997 0.28633 0.28840 0.29630 0.30573 0.31710 0.32546 0.33530 0.33976 0.34281 0.34897 0.35921 0.36998 0.37383 0.37879 0.37983 0.38747 0.39836 0.40031 0.40596 0.42173 0.42867 0.44937 0.45523 0.46835 0.47253 0.49000 0.49322 0.49859 0.50377 0.51399 0.52631 0.52861 0.54602 0.55103 0.56840 0.59526 0.61076 0.63830 0.64743 0.67782 0.68695 0.69470 0.72158 0.73570 0.75422 0.77256 0.79713 0.82251 0.83571 0.85681 0.86896 0.87595 0.88655 0.90939 0.91821 0.94122 0.95746 0.96391 0.98644 1.00034 1.02450 1.03079 1.05226 1.06358 1.07888 1.08724 1.09246 1.09904 1.11306 1.13149 1.13697 1.15280 1.18123 1.20345 1.25200 1.28562 1.31823 1.33953 1.35170 1.36993 1.42093 1.49168 1.63404 1.66414 1.71795 22.33361 22.39412 22.42265 22.45685 22.55619 22.58629 22.60522 22.61390 22.64581 22.65192 22.65954 22.67332 22.72835 22.75557 41.47730 41.50485 41.52604 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 -0.196682 -0.154247 -0.153342 -0.307619 -0.241498 -0.583055 -0.471239 0.567924 -0.422489 0.170552 0.166449 -0.614339 -0.453385 -0.281210 0.378393 -0.782238 -0.795301 0.292333 0.289192 0.244921 0.249666 0.258633 0.218958 0.225296 0.210732 0.219191 0.209127 0.213713 0.205571 0.223361 0.225831 0.215518 0.225864 0.225690 0.219729 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 -0.196682 -0.154247 -0.153342 -0.015286 0.047694 -0.088468 0.006353 0.567924 -0.197193 0.170552 0.166449 -0.184416 -0.030546 -0.075639 0.378393 -0.117527 -0.124019 0.00000 7.76988215e-01 1.75775548e+00 4.58775597e-01 1.39681206e+02 2.19700006e+00 1.53595680e+02 1.89653820e+00 -1.71468960e+00 1.57945192e+02 -10.1034 -5.3552 0.0006 0.0006 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