Gaussian 09 GINC-KIMIK2020 CBGUSER 000228703 EM64L-G09RevD.01 6-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:10,7,16,5,8,9,12,13,15,17,4,14,6,11,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:37OOO1CCC3CC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s8s11;s9s11;s2;s1s14;s14;s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8707.inp" -scrdir="/scratch/" chk=000228703.chk nprocshared=4 mem=7GB #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 000228703 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 11 15 14 17 17 5 6 7 18 10 19 20 8 9 21 22 23 12 24 13 25 26 27 28 12 13 29 30 15 16 31 32 33 34 35 36 37 1.3842 1.445 1.4733 1.3683 1.2057 1.545 1.515 1.5349 1.1209 1.5259 1.1067 1.1075 1.4085 1.3998 1.0965 1.095 1.095 1.3902 1.0903 1.3996 1.0899 1.0955 1.0979 1.0954 1.4091 1.3972 1.0874 1.0871 1.5358 1.5162 1.1159 1.1127 1.1011 1.1012 1.1004 1.0967 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 5 5 5 6 6 7 4 4 4 10 10 19 4 4 8 4 4 4 21 21 22 6 6 12 6 6 13 5 5 5 26 26 27 1 1 12 8 8 11 9 9 11 2 2 2 15 15 16 1 1 1 14 14 32 14 14 14 34 34 35 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 17 6 7 18 7 18 18 10 19 20 19 20 20 8 9 9 21 22 23 22 23 23 12 24 24 13 25 25 26 27 28 27 28 28 12 13 13 11 29 29 11 30 30 15 16 31 16 31 31 14 32 33 32 33 33 34 35 36 35 36 36 3 37 37 119.033 119.108 111.3446 110.6949 107.6932 110.4727 108.8239 107.6808 112.1167 110.0583 109.2123 109.8095 109.6986 105.7443 119.6002 121.2221 119.1775 110.9705 112.0626 111.3152 107.2064 107.5527 107.5072 120.9194 119.78 119.3006 121.1323 119.8074 119.0602 111.2411 111.3468 111.8154 107.4158 107.5115 107.2811 112.3356 125.8804 121.7838 118.582 121.8225 119.5956 118.4044 119.903 121.6906 102.2508 108.1959 107.727 114.3681 111.2815 112.2797 109.9951 101.108 110.6549 111.0476 113.8851 109.4159 110.7755 111.2492 112.1433 107.1692 107.0989 108.1779 122.9492 106.9444 130.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 17 17 17 14 14 37 6 6 6 7 7 7 18 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 9 9 4 4 8 8 6 6 24 24 6 6 25 25 1 1 13 13 1 1 12 12 2 2 2 16 16 16 31 31 31 2 2 2 15 15 15 31 31 31 1 1 1 1 1 2 2 2 2 2 3 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 11 11 15 15 15 14 14 14 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 13 14 32 33 15 16 31 3 37 2 10 19 20 10 19 20 10 19 20 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 12 24 12 24 13 25 13 25 11 29 11 29 11 30 11 30 8 29 8 29 9 30 9 30 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 -176.4207 3.7447 -79.8219 162.7317 46.8794 159.2654 -79.6831 41.9213 0.9086 -179.0932 179.9977 65.1165 -57.4186 -173.0856 -171.5821 65.8828 -49.7842 -54.1114 -176.6466 67.6864 -117.0402 62.8205 119.5317 -60.6076 1.5117 -178.6276 -176.9981 -57.1852 63.2504 -53.1944 66.6185 -172.9459 65.5237 -174.6634 -54.2278 -178.4205 -58.6396 61.3594 -55.7443 64.0367 -175.9643 60.0602 179.8412 -60.1598 -179.9236 0.089 0.2128 -179.7746 -179.9773 -0.1107 -0.116 179.7506 -0.077 179.9481 179.9105 -0.0644 -0.1125 179.3777 -179.98 -0.4899 179.9967 -0.0278 -0.1609 179.8145 -179.9258 0.5936 0.2541 -179.2264 -118.8425 -7.7608 116.2919 124.4687 -124.4497 -0.397 -4.0738 107.0079 -128.9394 68.531 -172.3727 -51.0658 -178.2597 -59.1634 62.1435 -50.2225 68.8738 -169.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8898 LenP2D= 28671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00244 0.00289 0.00341 0.00413 0.00562 0.00631 0.01196 0.01430 0.02000 0.02050 0.02069 0.02086 0.02092 0.02098 0.02135 0.02175 0.02251 0.03408 0.03647 0.03722 0.03804 0.04146 0.04773 0.04869 0.05129 0.05453 0.05483 0.05521 0.05553 0.05559 0.05607 0.05694 0.05729 0.05872 0.07674 0.08505 0.11830 0.12317 0.14142 0.14954 0.15080 0.15619 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16012 0.16024 0.16037 0.16065 0.16859 0.17134 0.18326 0.18583 0.21850 0.21958 0.22410 0.22992 0.23824 0.24402 0.24847 0.25210 0.25398 0.28212 0.28784 0.29067 0.29868 0.30577 0.31003 0.31468 0.31845 0.32147 0.32592 0.32875 0.32956 0.33456 0.33595 0.33816 0.33955 0.34008 0.34061 0.34125 0.34189 0.34221 0.34244 0.34426 0.34763 0.34809 0.35079 0.35397 0.35708 0.40826 0.41378 0.42084 0.45136 0.45227 0.45709 0.47429 0.50300 0.52221 0.92866 RFO step: Lambda=-1.45079503D-07. 1 2 3 0.00159019 0.00000251 0.00000000 0.00000086 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.66749 2.76916 2.84627 2.61834 2.35724 2.94311 2.89327 2.93393 2.09796 2.91635 2.09609 2.09540 2.68310 2.67704 2.08781 2.09072 2.09048 2.66150 2.07291 2.67108 2.07295 2.08903 2.08778 2.09146 2.67369 2.67840 2.06800 2.06852 2.90068 2.90047 2.08775 2.08305 2.09407 2.08342 2.08916 2.08706 2.09056 2.06921 2.04192 1.96385 1.92990 1.86969 1.94134 1.87546 1.87933 1.98623 1.90400 1.88889 1.91366 1.91206 1.85424 2.11279 2.12022 2.05013 1.94143 1.93664 1.93285 1.87941 1.89067 1.88062 2.12361 2.08126 2.07831 2.12704 2.08938 2.06677 1.93981 1.94057 1.93668 1.88402 1.88071 1.87949 2.00657 2.18701 2.08950 2.09165 2.12136 2.07018 2.08444 2.07668 2.12206 1.83251 1.90115 1.87314 1.96994 1.94780 1.93349 1.97352 1.82303 1.93639 1.90729 1.92119 1.89873 1.92504 1.92611 1.93792 1.88279 1.89789 1.89280 2.19944 1.88877 2.19498 3.11384 -0.04349 -1.37438 2.83688 0.79393 2.64026 -1.52857 0.56565 0.02380 -3.11726 -3.14097 1.08450 -1.05852 -3.06887 -3.01606 1.12411 -0.88624 -0.97282 -3.11584 1.15699 -2.09646 1.05500 2.01037 -1.12136 -0.04255 3.10891 3.11190 -1.07940 1.00834 -0.97594 1.11593 -3.07951 1.07463 -3.11668 -1.02894 3.12949 -1.05443 1.03701 -1.01598 1.08328 -3.10847 1.01253 3.11179 -1.07996 -3.13007 0.01112 0.00204 -3.13995 3.13319 -0.01111 0.00113 3.14001 -0.00140 3.13905 3.14059 -0.00214 -0.00488 3.14018 3.13939 0.00126 3.12439 -0.01610 -0.00242 3.14029 -3.11969 0.01834 0.00547 -3.13968 -1.28222 0.74018 2.82437 2.93243 -1.32836 0.75583 0.74150 2.76389 -1.43511 1.04604 3.12470 -1.05907 3.07410 -1.13042 0.96900 -1.01044 1.06822 -3.11554 0.00004 -0.00002 0.00007 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00013 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00017 -0.00002 0.00036 -0.00012 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00010 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00007 0.00000 0.00001 -0.00026 -0.00008 0.00001 0.00001 0.00003 0.00003 0.00006 -0.00002 0.00006 -0.00014 -0.00001 0.00004 0.00010 -0.00011 -0.00007 0.00006 -0.00003 0.00005 0.00011 -0.00006 -0.00002 0.00000 -0.00009 0.00002 0.00001 -0.00003 -0.00011 0.00008 0.00010 -0.00007 -0.00006 0.00007 -0.00001 0.00002 -0.00001 0.00004 -0.00007 0.00003 -0.00001 0.00006 0.00004 -0.00005 -0.00001 -0.00004 0.00010 -0.00005 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00010 0.00008 0.00015 -0.00007 -0.00009 0.00017 0.00000 -0.00016 -0.00016 0.00018 0.00013 0.00035 -0.00021 -0.00027 0.00008 -0.00001 0.00025 -0.00013 -0.00015 -0.00006 0.00021 -0.00008 -0.00013 0.00074 0.00086 -0.00011 -0.00057 -0.00041 -0.00122 -0.00098 -0.00125 0.00032 0.00027 -0.00006 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-0.00012 0.00032 -0.00009 -0.00019 0.00004 0.00006 0.00022 -0.00008 -0.00017 -0.00008 0.00011 -0.00001 -0.00010 0.00232 0.00329 -0.00102 -0.00146 -0.00123 -0.00242 -0.00204 -0.00243 0.00045 0.00034 -0.00013 -0.00036 -0.00036 -0.00035 -0.00033 -0.00033 -0.00032 -0.00038 -0.00038 -0.00037 -0.00031 -0.00032 -0.00043 -0.00045 -0.00032 -0.00033 -0.00037 -0.00045 -0.00031 -0.00029 -0.00037 -0.00022 -0.00035 -0.00043 -0.00028 -0.00104 -0.00104 -0.00104 -0.00095 -0.00095 -0.00095 -0.00105 -0.00105 -0.00105 -0.00014 -0.00010 -0.00013 -0.00008 0.00012 -0.00002 0.00010 -0.00003 0.00014 0.00009 0.00009 0.00004 -0.00008 -0.00019 0.00005 -0.00006 0.00080 0.00084 -0.00011 -0.00007 -0.00093 -0.00082 0.00009 0.00020 -0.00105 -0.00074 -0.00082 -0.00089 -0.00057 -0.00066 -0.00123 -0.00091 -0.00099 0.00061 0.00058 0.00066 0.00084 0.00081 0.00089 0.00119 0.00115 0.00124 2.66766 2.76912 2.84673 2.61816 2.35723 2.94305 2.89329 2.93394 2.09794 2.91632 2.09610 2.09543 2.68310 2.67707 2.08787 2.09071 2.09049 2.66154 2.07291 2.67109 2.07296 2.08906 2.08780 2.09148 2.67361 2.67839 2.06801 2.06855 2.90044 2.90025 2.08775 2.08304 2.09416 2.08348 2.08921 2.08708 2.09067 2.06888 2.04191 1.96389 1.93001 1.86965 1.94128 1.87548 1.87925 1.98627 1.90409 1.88889 1.91359 1.91205 1.85419 2.11282 2.12020 2.05013 1.94134 1.93668 1.93294 1.87937 1.89062 1.88066 2.12359 2.08131 2.07828 2.12705 2.08932 2.06681 1.93981 1.94065 1.93670 1.88397 1.88071 1.87944 2.00660 2.18689 2.08959 2.09161 2.12132 2.07026 2.08437 2.07665 2.12216 1.83272 1.90072 1.87288 1.97035 1.94782 1.93349 1.97352 1.82312 1.93626 1.90761 1.92110 1.89854 1.92509 1.92617 1.93814 1.88270 1.89772 1.89272 2.19956 1.88875 2.19487 3.11616 -0.04020 -1.37540 2.83543 0.79270 2.63784 -1.53061 0.56322 0.02424 -3.11693 -3.14110 1.08414 -1.05888 -3.06922 -3.01639 1.12378 -0.88656 -0.97320 -3.11622 1.15662 -2.09677 1.05468 2.00993 -1.12181 -0.04287 3.10858 3.11153 -1.07986 1.00803 -0.97623 1.11556 -3.07974 1.07428 -3.11711 -1.02922 3.12845 -1.05547 1.03597 -1.01693 1.08233 -3.10941 1.01148 3.11074 -1.08101 -3.13021 0.01103 0.00191 -3.14003 3.13331 -0.01113 0.00123 3.13997 -0.00126 3.13914 3.14069 -0.00210 -0.00496 3.13999 3.13944 0.00121 3.12518 -0.01525 -0.00253 3.14022 -3.12062 0.01752 0.00556 -3.13949 -1.28327 0.73944 2.82354 2.93154 -1.32893 0.75518 0.74027 2.76298 -1.43610 1.04665 3.12528 -1.05841 3.07495 -1.12961 0.96989 -1.00925 1.06938 -3.11431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000018 0.005387 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.128076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 11 15 14 17 17 5 6 7 18 10 19 20 8 9 21 22 23 12 24 13 25 26 27 28 12 13 29 30 15 16 31 32 33 34 35 36 37 1.4116 1.4654 1.5062 1.3856 1.2474 1.5574 1.5311 1.5526 1.1102 1.5433 1.1092 1.1088 1.4198 1.4166 1.1048 1.1064 1.1062 1.4084 1.0969 1.4135 1.097 1.1055 1.1048 1.1068 1.4149 1.4174 1.0943 1.0946 1.535 1.5349 1.1048 1.1023 1.1081 1.1025 1.1055 1.1044 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 14 5 5 5 6 6 7 4 4 4 10 10 19 4 4 8 4 4 4 21 21 22 6 6 12 6 6 13 5 5 5 26 26 27 1 1 12 8 8 11 9 9 11 2 2 2 15 15 16 1 1 1 14 14 32 14 14 14 34 34 35 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 17 6 7 18 7 18 18 10 19 20 19 20 20 8 9 9 21 22 23 22 23 23 12 24 24 13 25 25 26 27 28 27 28 28 12 13 13 11 29 29 11 30 30 15 16 31 16 31 31 14 32 33 32 33 33 34 35 36 35 36 36 3 37 37 118.5573 116.9937 112.5203 110.5749 107.1251 111.2307 107.4559 107.6776 113.8028 109.0913 108.2255 109.6446 109.5528 106.2403 121.0542 121.4798 117.4637 111.2357 110.9612 110.7443 107.682 108.3276 107.7515 121.6738 119.2475 119.0787 121.8702 119.7124 118.4173 111.1432 111.1862 110.9637 107.9463 107.757 107.6869 114.968 125.3065 119.7194 119.8425 121.5451 118.6125 119.4297 118.9852 121.5848 104.995 108.9278 107.3228 112.8693 111.6008 110.7808 113.0745 104.452 110.9469 109.2794 110.0758 108.7892 110.2969 110.3579 111.0346 107.8756 108.7411 108.4493 126.0188 108.2184 125.7628 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 17 17 17 14 14 37 6 6 6 7 7 7 18 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 9 9 4 4 8 8 6 6 24 24 6 6 25 25 1 1 13 13 1 1 12 12 2 2 2 16 16 16 31 31 31 2 2 2 15 15 15 31 31 1 1 1 1 1 2 2 2 2 2 3 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 11 11 15 15 15 14 14 14 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 13 14 32 33 15 16 31 3 37 2 10 19 20 10 19 20 10 19 20 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 12 24 12 24 13 25 13 25 11 29 11 29 11 30 11 30 8 29 8 29 9 30 9 30 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 178.4099 -2.492 -78.7464 162.5415 45.489 151.2759 -87.5807 32.4096 1.3634 -178.6059 -179.9641 62.1371 -60.6485 -175.8334 -172.8074 64.407 -50.7779 -55.7387 -178.5243 66.2908 -120.1184 60.4471 115.1856 -64.249 -2.438 178.1274 178.299 -61.8453 57.7734 -55.9174 63.9383 -176.4431 61.5716 -178.5727 -58.954 179.3066 -60.4145 59.4161 -58.2115 62.0674 -178.102 58.0136 178.2924 -61.8769 -179.3396 0.6374 0.117 -179.9061 179.5187 -0.6367 0.0647 179.9092 -0.0802 179.8543 179.9428 -0.1227 -0.2797 179.919 179.8738 0.0725 179.0141 -0.9224 -0.1385 179.9251 -178.7451 1.0509 0.3134 -179.8905 -73.4657 42.409 161.8243 168.0161 -76.1093 43.306 42.4845 158.3592 -82.2255 59.9336 179.0321 -60.6802 176.1331 -64.7683 55.5194 -57.8938 61.2048 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,7,16,5,8,9,12,13,15,17,4,14,6,11,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:37OOO1CCC3CC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s8s11;s9s11;s2;s1s14;s14;s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360120 0.000000 4.782881 2.262857 0.000000 5.679252 8.386509 8.855385 0.000000 6.427812 8.709342 8.806240 1.545042 0.000000 4.165808 6.934051 7.554194 1.514957 2.527083 0.000000 6.403350 9.121620 9.806868 1.534881 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1.557428 0.000000 4.265539 6.550676 6.774995 1.531051 2.568323 0.000000 6.521980 8.929800 9.131606 1.552570 2.556480 2.544834 0.000000 3.688971 6.142602 6.594062 2.569589 3.672181 1.419833 3.613392 0.000000 3.774853 5.834040 6.098201 2.572192 3.168018 1.416628 3.171881 2.424458 0.000000 6.579328 7.963176 7.227692 2.597564 1.543268 3.127605 3.950887 3.809353 3.782848 0.000000 1.411578 3.999190 4.966659 4.389051 5.196992 2.858051 5.153159 2.443072 2.444493 5.303636 0.000000 2.383365 4.954137 5.753987 3.872804 4.859759 2.469724 4.797765 1.408403 2.813297 4.859559 1.414855 0.000000 2.512776 4.556384 5.166743 3.880280 4.491604 2.473709 4.477958 2.818373 1.413476 4.841415 1.417350 2.449287 0.000000 2.503317 1.506181 2.822613 7.090719 7.413268 5.651536 7.860432 5.511631 4.712242 7.268805 3.219520 4.454094 3.398234 0.000000 1.465374 2.412693 4.207716 6.700358 7.333160 5.194567 7.302213 4.913868 4.346468 7.396980 2.473358 3.733973 2.934619 1.534972 0.000000 3.856004 2.474704 3.395340 8.090880 8.298890 6.728694 8.709807 6.801602 5.589079 8.260078 4.503695 5.836516 4.341278 1.534862 2.557957 0.000000 4.023747 1.385568 1.247396 8.329015 8.437966 6.972833 9.409088 6.591774 6.340794 7.841703 4.756842 5.542542 5.232823 2.466344 3.653152 3.226968 0.000000 6.194881 8.478176 8.498005 1.110191 2.162492 2.143922 2.165597 2.601704 3.452361 2.778238 4.836978 4.008938 4.617546 7.709125 7.265885 8.832015 8.759360 0.000000 6.486730 8.063767 7.578182 2.187684 1.109203 2.815821 2.824102 4.110671 2.884091 2.182423 5.142801 5.110471 4.181764 7.016946 7.031418 7.730711 8.189979 3.081788 0.000000 7.640752 9.440634 8.962182 2.176081 1.108839 3.504854 2.699581 4.566129 4.158490 2.180967 6.244732 5.838378 5.526926 8.507770 8.403390 9.357038 9.532858 2.512815 1.774202 0.000000 6.338881 8.981854 9.451526 2.207645 3.526843 2.781361 1.104822 3.530661 3.461849 4.786808 5.050621 4.613027 4.566905 7.944675 7.185441 8.840962 9.588393 2.526996 3.837444 3.726883 0.000000 6.484666 8.755178 8.946128 2.205331 2.828468 2.841215 1.106363 4.103452 2.943391 4.303386 5.154941 5.103180 4.223956 7.558161 7.056347 8.237013 9.270915 3.097524 2.645186 3.049101 1.785273 0.000000 7.599487 9.967219 10.049331 2.202476 2.792158 3.506878 1.106233 4.510656 4.203035 4.202352 6.219864 5.780650 5.547911 8.910939 8.396600 9.746083 10.384984 2.503143 3.179329 2.471970 1.792489 1.787204 0.000000 4.548289 6.967130 7.364468 2.768392 3.904743 2.177407 3.835135 1.096937 3.421924 3.922004 3.431808 2.165310 3.915268 6.476271 5.867624 7.821203 7.342078 2.334697 4.586842 4.632795 3.682992 4.563865 4.547546 0.000000 4.667169 6.468570 6.550258 2.782352 3.023327 2.179588 3.067694 3.425545 1.096958 3.883340 3.429822 3.910120 2.162635 5.219990 4.996005 5.848628 6.929317 3.837463 2.396781 3.896556 3.572031 2.501702 3.995852 4.338574 0.000000 7.397204 8.481290 7.467872 3.555216 2.198740 4.131361 4.749135 4.876075 4.581165 1.105465 6.170486 5.848285 5.604493 7.794558 8.096326 8.672321 8.223682 3.791059 2.525540 2.522692 5.682903 4.971640 4.868141 5.016154 4.498628 0.000000 5.668061 6.889646 6.149433 2.872769 2.198787 2.817119 4.330676 3.321708 3.298013 1.104808 4.476047 4.130286 4.112885 6.259855 6.463693 7.300456 6.742266 3.148749 2.550598 3.107693 5.045234 4.593847 4.819402 3.615048 3.581395 1.787539 0.000000 6.967701 8.470865 7.803581 2.862446 2.197442 3.509523 4.247154 3.875370 4.461226 1.106752 5.715933 5.009280 5.482478 7.905483 7.943630 9.015361 8.333882 2.590011 3.108606 2.545492 4.958443 4.836116 4.378966 3.675071 4.723437 1.786960 1.785631 0.000000 2.554809 4.995314 5.971008 4.757991 5.769688 3.466602 5.695696 2.189488 3.907498 5.623983 2.163867 1.094337 3.432354 4.799182 4.017939 6.263248 5.580630 4.701021 6.115257 6.711633 5.410366 6.095305 6.630562 2.514183 5.004217 6.613987 4.880663 5.616051 0.000000 2.815121 4.322840 4.961638 4.738766 5.179803 3.451711 5.180416 3.912649 2.166933 5.568099 2.198235 3.452269 1.094614 2.944863 2.651464 3.553294 5.064666 5.577142 4.664682 6.189412 5.312560 4.720313 6.232133 5.009582 2.465950 6.199057 4.833048 6.325226 4.349177 0.000000 2.675900 2.116621 2.463622 6.321896 6.492631 4.957023 7.199154 4.939664 4.036242 6.267016 2.919204 4.072343 2.891916 1.104792 2.196656 2.186234 2.551372 6.957961 6.090559 7.588007 7.407780 6.914966 8.206274 5.907057 4.509026 6.738092 5.250343 6.942542 4.565845 2.552990 0.000000 2.041727 2.490326 4.672660 7.650514 8.363585 6.130839 8.219237 5.700162 5.368812 8.406039 3.321904 4.413580 3.967943 2.165303 1.102305 2.933124 3.864664 8.149691 8.102685 9.429493 8.006874 8.007369 9.320332 6.574633 6.047976 9.129989 7.460350 8.892738 4.465691 3.709177 3.072566 0.000000 2.129866 3.375007 4.958579 6.524740 7.186393 5.086266 6.911878 5.045206 4.063900 7.468533 2.691117 4.045536 2.706082 2.179874 1.108134 2.692659 4.568064 7.202384 6.780516 8.211121 6.777257 6.536405 8.009283 6.063547 4.550961 8.163246 6.628559 8.094503 4.520055 2.165152 2.690943 1.797191 0.000000 4.669727 2.722343 2.906090 8.593274 8.621711 7.294753 9.308484 7.408298 6.172252 8.444471 5.239852 6.505181 5.030874 2.178369 3.508158 1.102498 2.996160 9.336446 8.021677 9.671756 9.542150 8.828902 10.304319 8.404125 6.364650 8.733449 7.467128 9.228150 6.929179 4.271456 2.516659 3.879532 3.744839 0.000000 4.128843 3.443223 4.160596 7.722288 7.906428 6.443992 8.188141 6.724032 5.175331 8.043511 4.516856 5.910539 4.035791 2.181425 2.855702 1.105535 4.181962 8.558936 7.237245 8.918976 8.348254 7.604281 9.205348 7.793107 5.261891 8.437218 7.171074 8.875234 6.494318 3.069428 2.540189 3.414499 2.555535 1.784928 0.000000 4.210011 2.740398 4.116914 8.925773 9.247963 7.516578 9.475890 7.488378 6.402344 9.250143 5.090241 6.412536 5.082711 2.189163 2.793204 1.104425 3.677129 9.639642 8.703417 10.307425 9.508465 9.007128 10.538049 8.489347 6.706402 9.711315 8.285963 9.967821 6.723039 4.309334 3.107382 2.751449 2.921263 1.793790 1.792974 0.000000 4.638475 2.025362 2.095909 9.133144 9.285511 7.771934 10.261842 7.237271 7.257330 8.600424 5.495041 6.128344 6.146679 3.399678 4.383347 4.131770 1.106277 9.469999 9.118308 10.375214 10.394660 10.194882 11.232842 7.888970 7.915842 8.995015 7.495699 8.994301 5.981815 6.056853 3.602081 4.373655 5.381907 3.894779 5.154650 4.376187 0.000000 0.8078151 0.1970808 0.1834035 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8946 LenP2D= 28673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.40D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.754691158312 -769.780820585625 -0.026129427313 -770.000589601101 -0.219769015476 -769.223790046493 0.776799554608 -770.050673287722 -0.826883241229 -770.129424158703 -0.078750870981 -770.131747182648 -0.002323023945 -770.131862756866 -0.000115574218 -770.131881134583 -0.000018377717 -770.131884936508 -0.000003801925 -770.131837561651 0.000047374858 -770.131837727629 -0.000000165978 -770.131837713990 0.000000013639 -770.131837843907 -0.000000129917 -770.131837859839 -0.000000015932 -770.131837860412 -0.000000000574 -770.131837860453 -0.000000000041 -770.131837860474 -0.000000000021 -770.131837860 18 7.671738299805e+02 -4.177070877917e+03 1.449193866807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39590845e-01 -2.32863275e-02 8.27180922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 -0.003603675 0.011693117 -0.002071648 -0.015872773 0.015629111 0.010275358 0.017866342 -0.048513341 -0.043502187 0.006469207 0.000582635 -0.000605518 0.005178134 -0.001420071 0.000449989 0.011336630 0.002620993 -0.005152653 0.003450055 0.004273091 0.002962268 0.003581990 0.002807746 -0.002865307 0.002254096 -0.004569093 0.003140210 -0.003165011 -0.004097661 -0.003809198 -0.001712934 0.011720336 -0.009334299 0.000540302 -0.000977502 0.000489989 -0.001759514 -0.003957789 0.004356452 0.000517210 0.001284018 0.002164511 -0.003839403 0.012730687 -0.004477171 0.002235737 -0.015182440 -0.000278443 -0.011913235 0.032896729 0.029825837 -0.004144726 -0.004627581 0.003149498 -0.001382245 0.000275390 0.001447991 0.001287992 0.000499349 0.000232283 -0.000969562 0.005238221 0.002740078 -0.003226219 -0.005636209 0.003364233 0.007238140 -0.001738134 -0.000935584 0.003487434 0.001558680 -0.001933926 0.001484940 -0.003439338 0.002311918 0.001019901 -0.006067988 -0.003174863 -0.004617554 0.001057913 0.000020098 0.004402561 0.004957401 -0.003063319 -0.003164237 0.002838802 -0.001218749 0.000243074 0.000357123 0.002272795 -0.000069928 0.000860861 0.007192433 0.000097921 -0.011062851 0.003476885 0.000353647 -0.003276789 0.003831351 0.000065947 -0.001117961 -0.001630982 -0.000602968 -0.001604487 0.000060626 -0.002538069 0.003764927 0.004385605 -0.010529211 -0.000357897 -0.004096558 0.048513341 0.009149642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.148948390315 -770.148983896468 -0.000035506153 -770.149019927275 -0.000036030807 -770.148996285028 0.000023642247 -770.149020757592 -0.000024472565 -770.149022263693 -0.000001506101 -770.149022291196 -0.000000027503 -770.149022295016 -0.000000003820 -770.149022295053 -0.000000000037 -770.149022295067 -0.000000000014 -770.149022295073 -0.000000000006 -770.149022295 11 7.663001624316e+02 -4.156127130968e+03 1.439320024124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|36 H 1S|2S|37 H 1S|2S 1.13233 0.85935 0.94440 0.90873 0.99733 1.20249 1.23061 0.19305 0.39203 0.39395 1.13245 0.85925 0.95721 0.88422 1.16231 1.20426 1.04045 0.38422 0.40204 0.21039 1.13257 0.85916 0.97911 0.85884 1.08853 1.04194 1.23714 0.35417 0.26142 0.42423 1.17433 0.81406 0.72211 0.61292 0.85451 0.88509 0.87854 0.07068 0.11413 0.08718 1.17433 0.81425 0.72574 0.62082 0.90835 0.86445 0.87212 0.17045 0.12762 0.08955 1.17440 0.81398 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0.51068 0.26228 0.51150 0.27941 0.51117 0.27760 0.51641 0.24946 0.51680 0.25638 0.51121 0.27617 0.50975 0.25623 0.51059 0.28557 0.51189 0.23782 0.51720 0.25676 0.51035 0.20967 0.51131 0.23288 0.51237 0.29116 0.50730 0.23798 0.50736 0.27659 0.50798 0.26591 0.50738 0.28387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.254272 -0.236799 -0.237120 -0.213546 -0.367671 0.544239 -0.715796 -0.434294 -0.415676 -0.691976 0.353931 -0.384729 -0.369630 -0.004412 -0.361516 -0.693590 0.018614 0.199828 0.194653 0.196735 0.227045 0.209088 0.211230 0.234130 0.226823 0.212626 0.234021 0.203843 0.250290 0.226043 0.279978 0.255808 0.196476 0.254716 0.216046 0.226115 0.208749 0.00000 3.69071001e-02 -3.96155527e-02 9.15507263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0938 -0.1007 2.3270 2.3311 -91.8065 -107.9528 -101.0739 -1.6410 -7.3381 -8.5195 8.4713 -7.6751 -0.7962 -1.6410 -7.3381 -8.5195 -98.3619 -74.3393 18.4938 -7.5516 -16.8200 1.5293 -41.2455 -16.0788 5.6417 7.5002 -5989.7376 -999.0245 -1005.2939 -188.3603 140.4430 -190.4672 -144.5622 121.5964 -130.2569 -1257.6375 -1164.1202 -338.3830 -94.1714 -6.8792 -101.7329 0 -770.1490223 3.457E-9 3.109E-5 6.2981683,-5.7062415,-0.5919268,-1.2200149,-5.4557325,-6.3340543 C01 [X(C14H20O3)] 0.0369071 -0.0396156 0.9155073 @ -0.000080482 0.000001738 -0.000053259 -0.000082195 -0.000064368 -0.000095925 -0.000020064 0.000019756 0.000007386 0.000017675 -0.000019082 -0.000002645 -0.000009618 0.000024049 0.000000678 -0.000015745 0.000007100 -0.000007256 -0.000009177 -0.000010781 -0.000016972 0.000010184 -0.000004736 0.000000171 -0.000000355 0.000001868 -0.000000341 0.000011181 -0.000001035 0.000033025 0.000127577 0.000010320 0.000045538 -0.000039371 -0.000010460 0.000008854 -0.000051189 -0.000000683 -0.000021493 0.000110130 0.000013863 0.000129908 -0.000023341 -0.000028564 -0.000044001 0.000015760 0.000065318 -0.000058241 0.000056305 0.000003334 0.000054228 0.000001727 0.000000653 0.000005914 -0.000001943 0.000001751 0.000001807 0.000005643 -0.000006354 0.000002776 -0.000002968 0.000019677 0.000004457 0.000001030 0.000010163 0.000001660 0.000002410 0.000008872 0.000006443 -0.000004942 0.000001703 -0.000001342 0.000003803 0.000003675 0.000001898 0.000005776 -0.000006856 -0.000000221 -0.000003489 -0.000006972 -0.000004187 -0.000002344 0.000003891 0.000000224 0.000003592 0.000001792 -0.000005846 -0.000008976 -0.000014508 0.000003805 -0.000012821 -0.000007093 -0.000014297 0.000007172 0.000003486 0.000005218 0.000017487 0.000004356 0.000013153 -0.000009119 -0.000014545 0.000000448 0.000007360 -0.000000497 0.000010195 -0.000012602 -0.000012140 0.000005516 -0.000014069 0.000001310 -0.000017276 216.1479999999999 AuxInfo=1/0/N:10,7,16,5,8,9,12,13,15,17,4,14,6,11,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:37OOO1CCC3CC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s8s11;s9s11;s2;s1s14;s14;s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000228703 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:10,7,16,5,8,9,12,13,15,17,4,14,6,11,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:37OOO1CCC3CC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s8s11;s9s11;s2;s1s14;s14;s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1406.inp" -scrdir="/scratch/" chk=000228703-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 000228703 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000051 0.078574 0.028237 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.3578964527 210 488 210 64 64 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,7,16,5,8,9,12,13,15,17,4,14,6,11,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:37OOO1CCC3CC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s8s11;s9s11;s2;s1s14;s14;s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010446 0.000000 4.556852 2.347022 0.000000 5.795801 8.007568 8.008141 0.000000 6.579893 8.332137 7.895765 1.557429 0.000000 4.265540 6.550676 6.774995 1.531051 2.568323 0.000000 6.521980 8.929800 9.131605 1.552570 2.556480 2.544833 0.000000 3.688972 6.142602 6.594062 2.569589 3.672182 1.419833 3.613392 0.000000 3.774854 5.834040 6.098201 2.572192 3.168017 1.416628 3.171880 2.424458 0.000000 6.579329 7.963176 7.227692 2.597565 1.543269 3.127606 3.950888 3.809353 3.782849 0.000000 1.411578 3.999191 4.966659 4.389050 5.196992 2.858051 5.153159 2.443071 2.444493 5.303636 0.000000 2.383365 4.954137 5.753986 3.872804 4.859759 2.469724 4.797765 1.408403 2.813296 4.859560 1.414854 0.000000 2.512776 4.556384 5.166742 3.880280 4.491604 2.473710 4.477958 2.818373 1.413477 4.841416 1.417350 2.449287 0.000000 2.503317 1.506181 2.822613 7.090719 7.413268 5.651536 7.860431 5.511631 4.712241 7.268805 3.219520 4.454093 3.398234 0.000000 1.465374 2.412693 4.207716 6.700358 7.333159 5.194567 7.302212 4.913868 4.346468 7.396980 2.473358 3.733973 2.934618 1.534973 0.000000 3.856004 2.474704 3.395340 8.090879 8.298889 6.728694 8.709806 6.801602 5.589078 8.260078 4.503695 5.836516 4.341277 1.534862 2.557957 0.000000 4.023747 1.385568 1.247395 8.329015 8.437966 6.972833 9.409088 6.591775 6.340794 7.841703 4.756842 5.542542 5.232822 2.466343 3.653152 3.226968 0.000000 6.194881 8.478177 8.498005 1.110191 2.162493 2.143922 2.165597 2.601704 3.452361 2.778238 4.836978 4.008938 4.617546 7.709125 7.265885 8.832015 8.759360 0.000000 6.486730 8.063767 7.578182 2.187684 1.109203 2.815821 2.824102 4.110672 2.884091 2.182423 5.142801 5.110471 4.181764 7.016946 7.031418 7.730711 8.189980 3.081788 0.000000 7.640753 9.440634 8.962182 2.176082 1.108839 3.504854 2.699582 4.566129 4.158490 2.180967 6.244733 5.838378 5.526927 8.507770 8.403390 9.357038 9.532858 2.512816 1.774202 0.000000 6.338882 8.981854 9.451526 2.207645 3.526843 2.781361 1.104822 3.530661 3.461850 4.786808 5.050621 4.613027 4.566906 7.944675 7.185441 8.840962 9.588393 2.526997 3.837444 3.726883 0.000000 6.484666 8.755178 8.946128 2.205331 2.828468 2.841214 1.106363 4.103451 2.943391 4.303386 5.154941 5.103180 4.223956 7.558161 7.056346 8.237013 9.270915 3.097525 2.645186 3.049101 1.785273 0.000000 7.599487 9.967219 10.049331 2.202476 2.792159 3.506877 1.106233 4.510656 4.203035 4.202352 6.219864 5.780650 5.547912 8.910939 8.396600 9.746082 10.384984 2.503143 3.179329 2.471970 1.792489 1.787203 0.000000 4.548289 6.967130 7.364467 2.768392 3.904743 2.177407 3.835135 1.096936 3.421924 3.922004 3.431807 2.165310 3.915268 6.476271 5.867624 7.821203 7.342078 2.334697 4.586842 4.632796 3.682992 4.563865 4.547547 0.000000 4.667169 6.468570 6.550258 2.782353 3.023327 2.179589 3.067694 3.425546 1.096959 3.883341 3.429822 3.910120 2.162635 5.219989 4.996004 5.848627 6.929317 3.837464 2.396781 3.896556 3.572032 2.501702 3.995853 4.338575 0.000000 7.397205 8.481291 7.467871 3.555217 2.198741 4.131362 4.749136 4.876076 4.581165 1.105465 6.170486 5.848285 5.604494 7.794558 8.096327 8.672322 8.223682 3.791060 2.525540 2.522692 5.682904 4.971641 4.868142 5.016155 4.498628 0.000000 5.668062 6.889646 6.149432 2.872770 2.198787 2.817119 4.330676 3.321709 3.298013 1.104808 4.476047 4.130286 4.112886 6.259855 6.463693 7.300456 6.742266 3.148750 2.550598 3.107694 5.045235 4.593847 4.819403 3.615048 3.581395 1.787539 0.000000 6.967701 8.470866 7.803581 2.862446 2.197443 3.509523 4.247154 3.875370 4.461226 1.106752 5.715933 5.009280 5.482478 7.905483 7.943630 9.015361 8.333882 2.590011 3.108607 2.545492 4.958443 4.836115 4.378966 3.675071 4.723437 1.786961 1.785632 0.000000 2.554809 4.995314 5.971008 4.757990 5.769688 3.466602 5.695695 2.189488 3.907498 5.623984 2.163867 1.094337 3.432354 4.799182 4.017939 6.263248 5.580631 4.701021 6.115257 6.711633 5.410366 6.095305 6.630562 2.514183 5.004217 6.613988 4.880663 5.616051 0.000000 2.815122 4.322840 4.961638 4.738766 5.179803 3.451712 5.180415 3.912649 2.166933 5.568100 2.198236 3.452269 1.094614 2.944863 2.651464 3.553294 5.064666 5.577142 4.664682 6.189413 5.312560 4.720314 6.232133 5.009582 2.465949 6.199057 4.833048 6.325226 4.349177 0.000000 2.675900 2.116621 2.463622 6.321895 6.492630 4.957023 7.199153 4.939664 4.036242 6.267016 2.919204 4.072343 2.891915 1.104792 2.196656 2.186234 2.551372 6.957961 6.090559 7.588008 7.407781 6.914966 8.206273 5.907057 4.509026 6.738092 5.250343 6.942542 4.565845 2.552990 0.000000 2.041727 2.490326 4.672660 7.650514 8.363585 6.130840 8.219237 5.700162 5.368812 8.406039 3.321904 4.413580 3.967943 2.165303 1.102305 2.933124 3.864664 8.149691 8.102685 9.429493 8.006874 8.007369 9.320332 6.574632 6.047976 9.129989 7.460350 8.892738 4.465690 3.709178 3.072566 0.000000 2.129866 3.375007 4.958579 6.524739 7.186393 5.086266 6.911878 5.045206 4.063900 7.468533 2.691118 4.045536 2.706082 2.179874 1.108134 2.692659 4.568064 7.202384 6.780516 8.211121 6.777257 6.536405 8.009283 6.063547 4.550961 8.163246 6.628559 8.094503 4.520055 2.165152 2.690943 1.797192 0.000000 4.669727 2.722343 2.906090 8.593274 8.621710 7.294754 9.308483 7.408298 6.172252 8.444471 5.239852 6.505181 5.030874 2.178369 3.508158 1.102499 2.996160 9.336446 8.021677 9.671756 9.542150 8.828902 10.304319 8.404125 6.364649 8.733450 7.467128 9.228150 6.929179 4.271456 2.516659 3.879532 3.744839 0.000000 4.128843 3.443223 4.160596 7.722287 7.906427 6.443992 8.188140 6.724032 5.175331 8.043511 4.516856 5.910538 4.035791 2.181425 2.855702 1.105535 4.181962 8.558937 7.237245 8.918976 8.348254 7.604280 9.205348 7.793107 5.261890 8.437218 7.171074 8.875234 6.494318 3.069427 2.540189 3.414499 2.555535 1.784928 0.000000 4.210012 2.740399 4.116914 8.925774 9.247963 7.516579 9.475890 7.488379 6.402344 9.250144 5.090242 6.412536 5.082712 2.189164 2.793205 1.104425 3.677129 9.639643 8.703417 10.307426 9.508465 9.007129 10.538049 8.489348 6.706402 9.711316 8.285964 9.967822 6.723040 4.309335 3.107383 2.751449 2.921264 1.793791 1.792975 0.000000 4.638475 2.025362 2.095909 9.133145 9.285511 7.771935 10.261842 7.237272 7.257330 8.600425 5.495042 6.128345 6.146679 3.399678 4.383347 4.131769 1.106278 9.469999 9.118308 10.375215 10.394661 10.194883 11.232842 7.888970 7.915842 8.995015 7.495700 8.994302 5.981816 6.056853 3.602081 4.373655 5.381907 3.894779 5.154650 4.376187 0.000000 C14H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:10,7,16,5,8,9,12,13,15,17,4,14,6,11,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.1/rA:37OOO1CCC3CC3C3CC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s5;s1;s8s11;s9s11;s2;s1s14;s14;s2s3;s4;s5;s5;s7;s7;s7;s8;s9;s10;s10;s10;s12;s13;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8078150 0.1970808 0.1834035 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= 10153 NPrTT= 51138 LenC2= 8946 LenP2D= 28673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.40D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.784083240469 -769.770991748244 0.013091492225 -769.981850428046 -0.210858679802 -769.382549471504 0.599300956542 -770.098647818618 -0.716098347114 -770.144418826479 -0.045771007861 -770.148855876288 -0.004437049808 -770.149018145566 -0.000162269279 -770.149034927874 -0.000016782307 -770.149039003705 -0.000004075831 -770.148996276320 0.000042727385 -770.148996407854 -0.000000131534 -770.148996414046 -0.000000006193 -770.148996584385 -0.000000170339 -770.148996610197 -0.000000025813 -770.148996610918 -0.000000000721 -770.148996610985 -0.000000000067 -770.148996610983 0.000000000002 -770.148996611 18 7.663003308732e+02 -4.156127164096e+03 1.439319940159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140796. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.80D+02 1.08D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 9.24D+01 2.43D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 3.33D-01 5.17D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 9.16D-05 8.72D-04. 58 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 6.47D-09 8.66D-06. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 9.59D-13 1.27D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 3.74D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 508 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.899 -11.849 132.433 -3.530 0.320 146.105 318.034 -39.644 218.712 -11.320 18.264 286.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2379.500S Sat Jan 6 12:28:01 2018 -18.81521 -18.79179 -18.77197 -10.03026 -9.97604 -9.96465 -9.96291 -9.90815 -9.90765 -9.90477 -9.90444 -9.90304 -9.90269 -9.90066 -9.88884 -9.88098 -9.87449 -1.01459 -0.96858 -0.94019 -0.77845 -0.74118 -0.72446 -0.67751 -0.67227 -0.64880 -0.62949 -0.60283 -0.56551 -0.55433 -0.54086 -0.52259 -0.50083 -0.48166 -0.47882 -0.43945 -0.42634 -0.41537 -0.40514 -0.40048 -0.39597 -0.38420 -0.37911 -0.37747 -0.37249 -0.36745 -0.36512 -0.35936 -0.35120 -0.34074 -0.33211 -0.31944 -0.31425 -0.30534 -0.30038 -0.28996 -0.28211 -0.27784 -0.27359 -0.26733 -0.26264 -0.23773 -0.22604 -0.18885 -0.05756 -0.03878 -0.02366 0.03925 0.05121 0.07435 0.08440 0.09584 0.09614 0.10096 0.10485 0.11215 0.11632 0.12185 0.13029 0.13815 0.14268 0.14786 0.15499 0.16122 0.16273 0.16472 0.16916 0.17301 0.18056 0.18561 0.19086 0.19204 0.19313 0.20003 0.20261 0.20729 0.21531 0.22009 0.22517 0.23648 0.24695 0.24952 0.25449 0.26027 0.26610 0.28123 0.28679 0.29992 0.30513 0.31199 0.31894 0.32539 0.33424 0.33901 0.34319 0.34841 0.35474 0.35876 0.37383 0.37768 0.38093 0.38960 0.40239 0.40498 0.41282 0.41788 0.43229 0.43272 0.44322 0.45140 0.45766 0.46756 0.47595 0.48644 0.49339 0.50761 0.52756 0.52804 0.56728 0.58040 0.59539 0.60589 0.61914 0.62810 0.65329 0.65702 0.67387 0.68738 0.70424 0.75382 0.77327 0.79646 0.81138 0.84009 0.84943 0.86997 0.88608 0.90501 0.90987 0.91647 0.93452 0.95185 0.96130 0.98709 0.99241 1.02333 1.03055 1.05165 1.05635 1.06298 1.07100 1.08499 1.09979 1.10607 1.11394 1.12250 1.13154 1.15301 1.15880 1.17222 1.19125 1.21221 1.22871 1.24937 1.27647 1.32359 1.33910 1.38673 1.40883 1.50611 1.56538 1.69550 1.81139 22.31013 22.36159 22.45710 22.51904 22.56657 22.58038 22.58395 22.61513 22.61818 22.64791 22.66483 22.69520 22.72690 22.79276 41.46335 41.49514 41.56819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.254203 -0.236705 -0.237065 -0.213516 -0.367641 0.544220 -0.715631 -0.434473 -0.415501 -0.691950 0.353700 -0.384615 -0.369647 -0.004449 -0.361502 -0.693555 0.018502 0.199802 0.194610 0.196712 0.227019 0.209028 0.211193 0.234209 0.226781 0.212624 0.234006 0.203828 0.250256 0.226114 0.280026 0.255784 0.196485 0.254705 0.216021 0.226079 0.208749 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 -0.254203 -0.236705 -0.237065 -0.013714 0.023682 0.544220 -0.068390 -0.200264 -0.188720 -0.041492 0.353700 -0.134359 -0.143533 0.275577 0.090767 0.003250 0.227251 0.00000 1.53879006e-03 -6.48258977e-01 6.48684467e-01 2.04899096e+02 -1.18494493e+01 1.32433409e+02 -3.53031669e+00 3.19547136e-01 1.46104706e+02 -9.6293 -4.9176 0.0001 0.0005 0.0006 2.2773 19.0619 21.5424 39.2869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9919 20.9882 39.2669 40.3059 55.4802 68.8466 107.9458 141.0620 172.4301 188.0234 198.3654 206.2639 208.4902 236.3737 245.2525 272.4755 292.0891 326.4653 365.6010 404.3375 411.9869 423.7414 447.5974 470.1342 516.6498 544.2985 561.0331 633.1294 666.4758 718.7538 733.1787 756.4594 777.1209 799.7753 808.7083 836.3759 851.7991 895.4622 932.9116 933.7551 956.5740 960.3975 961.7780 993.0832 998.4413 1007.1736 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