Gaussian 09 GINC-KIMIK2072 CBGUSER 000296033 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,15,7,8,9,10,11,6,13,12,5,4,2,1,3/E:(4,5)(6,7)/CRV:10.3,11.3,13.1,14.1/rA:35OO1OO1NCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s1s2s6;s3s4s11;s1;s3;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10247.inp" -scrdir="/scratch/" chk=000296033.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296033 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 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 14 15 15 15 16 16 16 12 14 12 13 15 13 9 10 11 7 8 12 17 9 18 19 10 20 21 22 23 24 25 13 26 27 28 29 30 16 31 32 33 34 35 1.3801 1.4514 1.2082 1.3742 1.4626 1.2075 1.5018 1.5016 1.4945 1.5388 1.5381 1.5187 1.1221 1.5356 1.1108 1.1061 1.5376 1.1058 1.1107 1.1136 1.1165 1.111 1.115 1.5187 1.1167 1.1139 1.0952 1.0939 1.0947 1.5146 1.1046 1.1052 1.0962 1.0972 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 9 9 10 7 7 7 8 8 12 6 6 6 9 9 18 6 6 6 10 10 20 5 5 5 7 7 22 5 5 5 8 8 24 5 5 5 13 13 26 1 1 2 3 3 4 1 1 1 28 28 29 3 3 3 16 16 31 15 15 15 33 33 34 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 14 15 10 11 11 8 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 13 26 27 26 27 27 2 6 6 4 11 11 28 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 117.327 118.3329 110.6901 110.7359 110.3066 110.263 109.8567 108.9886 110.1143 109.0996 108.4816 111.9346 108.5559 110.838 109.2499 109.8084 106.274 111.929 110.8005 108.4578 109.757 109.2797 106.4463 109.1455 112.685 107.9686 109.9641 109.6215 107.3923 108.9598 108.4042 112.6548 109.4326 109.6914 107.6445 107.3469 109.8511 114.7854 109.3817 108.6503 106.7484 121.3909 107.7166 130.8919 122.5558 107.9747 129.4329 110.372 108.5866 102.9394 110.7184 111.9907 111.928 109.94 108.4409 100.8557 112.6582 113.3277 110.8899 111.4657 111.615 111.0719 107.8118 107.4283 107.2339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 8 8 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 26 26 27 27 3 3 3 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 6 28 29 30 4 11 16 31 32 7 22 23 7 22 23 8 24 25 8 24 25 13 26 27 13 26 27 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 2 1 2 1 2 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 3 4 3 4 3 4 33 34 35 33 34 35 33 34 35 -1.3566 178.9066 45.1748 -76.3602 164.8553 0.9039 178.8962 -77.4912 46.0786 162.6088 62.1402 -60.3288 -178.7632 -175.2004 62.3306 -56.1037 -62.1877 178.7962 59.7813 174.9033 55.8872 -63.1277 78.1167 -163.0405 -42.7644 -159.0011 -40.1583 80.1178 52.2654 -68.4041 175.2331 -69.2736 170.0569 53.6941 171.9949 51.3254 -65.0374 -52.4184 -175.2885 68.2195 68.9675 -53.9026 -170.3946 -172.0808 65.0492 -51.4429 -114.5811 65.7161 123.791 -55.9118 4.462 -175.2408 -56.9812 67.1063 -175.0453 63.2843 -172.6282 -54.7798 179.4696 -56.4428 61.4056 57.2339 175.606 -66.5125 -179.3061 -60.9339 56.9476 -62.9252 55.447 173.3285 120.1773 -62.0137 1.0326 178.8415 -115.1447 62.6643 -171.8519 -51.2309 68.3855 67.0779 -172.301 -52.6847 -59.8505 60.7706 -179.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 9045 NPrTT= 45543 LenC2= 7921 LenP2D= 25700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.25D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00109 0.00229 0.00438 0.00478 0.00520 0.00584 0.00732 0.00802 0.01552 0.02054 0.02112 0.02490 0.03203 0.04023 0.04109 0.04328 0.04427 0.04585 0.04857 0.05040 0.05179 0.05456 0.05494 0.05636 0.05695 0.05752 0.05813 0.05887 0.06177 0.06426 0.07686 0.08063 0.08195 0.08386 0.08920 0.08949 0.09604 0.10145 0.10273 0.10541 0.11596 0.12515 0.13681 0.13752 0.14149 0.15482 0.15679 0.15753 0.16010 0.16176 0.16310 0.16461 0.16846 0.19328 0.20738 0.21510 0.22610 0.25133 0.25539 0.25786 0.26674 0.27576 0.27797 0.28237 0.28968 0.29260 0.29757 0.30851 0.31044 0.31258 0.31583 0.31790 0.31888 0.31993 0.32120 0.32347 0.32482 0.32548 0.32576 0.32911 0.33080 0.33126 0.33219 0.33383 0.33595 0.33860 0.34088 0.34197 0.34296 0.34552 0.35374 0.37119 0.38735 0.39240 0.49032 0.50526 0.86629 1.00932 RFO step: Lambda=-1.15113048D-08. 1 2 3 0.00109193 0.00000112 0.00000000 0.00000077 0.00000001 0.00000001 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 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 2.64852 2.80145 2.36848 2.64751 2.82695 2.36143 2.80728 2.81236 2.77393 2.94289 2.92350 2.89098 2.09522 2.90935 2.08926 2.08577 2.91386 2.08815 2.09003 2.12337 2.08295 2.09064 2.11210 2.88987 2.08911 2.12100 2.08454 2.08463 2.07684 2.89356 2.08678 2.08192 2.08998 2.08579 2.08423 2.01888 2.03408 1.94545 1.97718 1.94882 1.91935 1.95613 1.88074 1.94799 1.91476 1.84195 1.95140 1.88751 1.92202 1.88835 1.92260 1.89030 1.95675 1.92711 1.88829 1.90281 1.89663 1.89088 1.92949 1.93506 1.89096 1.91801 1.90509 1.88424 1.93533 1.89009 1.95051 1.90487 1.90385 1.87782 1.98845 1.90805 1.98239 1.86714 1.86457 1.84442 2.13015 1.93120 2.22148 2.15360 1.89487 2.23469 1.92511 1.92580 1.82925 1.90226 1.94075 1.94012 1.93358 1.89346 1.80769 1.94323 1.95676 1.92379 1.91503 1.93637 1.93338 1.88846 1.88717 1.90219 -0.00336 -3.11808 1.04430 -1.05842 3.13473 -0.02578 3.10805 -1.49641 0.64162 2.68559 1.04914 -1.08246 3.13602 -3.01853 1.13306 -0.93165 -1.03851 -3.12805 1.08976 3.01380 0.92426 -1.14111 1.23285 -2.96267 -0.90765 -2.83660 -0.74893 1.30609 0.89797 -1.17924 3.04146 -1.27967 2.92630 0.86382 2.98445 0.90724 -1.15525 -0.88734 -3.01279 1.20384 1.29497 -0.83047 -2.89703 -2.95297 1.20477 -0.86179 -1.00449 2.16574 3.11699 0.00403 1.03799 -2.07497 -0.98153 1.16004 -3.05987 1.09518 -3.04643 -0.98316 -3.12469 -0.98311 1.08016 0.96222 3.04289 -1.19310 3.10151 -1.10100 0.94619 -1.12409 0.95659 3.00378 2.97013 -0.17969 0.85948 -2.29033 -1.10930 2.02408 -3.06228 -0.97650 1.13859 1.11210 -3.08530 -0.97021 -1.05231 1.03347 -3.13462 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 -0.00001 0.00001 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 0.00000 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 -0.00007 0.00004 0.00003 -0.00005 0.00005 0.00001 0.00002 0.00003 -0.00001 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-0.00001 0.00007 0.00004 0.00003 0.00008 0.00005 0.00004 0.00004 0.00001 0.00000 -0.00012 -0.00009 -0.00010 -0.00007 -0.00005 -0.00006 -0.00011 -0.00009 -0.00010 0.00043 0.00060 0.00042 0.00059 0.00047 0.00064 0.00002 0.00000 0.00001 0.00005 0.00002 0.00004 0.00003 0.00000 0.00002 0.00006 0.00006 0.00007 0.00003 0.00003 0.00004 0.00006 0.00006 0.00007 0.00069 0.00070 0.00056 0.00056 0.00063 0.00064 -0.00016 -0.00017 -0.00012 -0.00027 -0.00029 -0.00023 -0.00024 -0.00025 -0.00020 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00005 0.00003 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 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0.00001 -0.00015 -0.00014 -0.00014 -0.00006 -0.00008 -0.00009 0.00007 0.00006 0.00004 0.00022 0.00033 0.00028 0.00010 0.00020 0.00016 -0.00004 -0.00006 -0.00004 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00008 -0.00009 -0.00009 0.00002 0.00011 -0.00001 0.00009 0.00006 0.00015 0.00005 0.00004 0.00007 0.00004 0.00003 0.00006 0.00000 0.00000 0.00002 0.00008 0.00008 0.00011 0.00010 0.00009 0.00012 0.00011 0.00010 0.00013 -0.00015 -0.00015 -0.00025 -0.00026 -0.00022 -0.00022 -0.00026 -0.00031 -0.00019 -0.00035 -0.00040 -0.00028 -0.00032 -0.00038 -0.00025 2.64844 2.80151 2.36851 2.64744 2.82702 2.36146 2.80730 2.81236 2.77392 2.94284 2.92354 2.89098 2.09524 2.90935 2.08926 2.08578 2.91383 2.08815 2.09004 2.12337 2.08295 2.09064 2.11211 2.88987 2.08911 2.12102 2.08454 2.08461 2.07684 2.89354 2.08678 2.08192 2.08998 2.08579 2.08421 2.01891 2.03402 1.94542 1.97713 1.94875 1.91935 1.95616 1.88079 1.94799 1.91473 1.84190 1.95141 1.88748 1.92207 1.88837 1.92257 1.89028 1.95673 1.92713 1.88827 1.90282 1.89663 1.89088 1.92950 1.93505 1.89093 1.91800 1.90511 1.88425 1.93530 1.89008 1.95051 1.90490 1.90384 1.87784 1.98851 1.90808 1.98234 1.86717 1.86452 1.84440 2.13019 1.93125 2.22139 2.15358 1.89489 2.23468 1.92504 1.92580 1.82924 1.90228 1.94075 1.94018 1.93380 1.89342 1.80752 1.94322 1.95677 1.92376 1.91495 1.93641 1.93337 1.88844 1.88717 1.90227 -0.00346 -3.11808 1.04514 -1.05756 3.13553 -0.02630 3.10753 -1.49392 0.64422 2.68805 1.04914 -1.08245 3.13603 -3.01868 1.13291 -0.93179 -1.03858 -3.12813 1.08966 3.01387 0.92432 -1.14107 1.23307 -2.96234 -0.90737 -2.83650 -0.74872 1.30625 0.89793 -1.17930 3.04142 -1.27973 2.92623 0.86376 2.98441 0.90718 -1.15529 -0.88738 -3.01284 1.20379 1.29498 -0.83048 -2.89704 -2.95305 1.20468 -0.86188 -1.00447 2.16585 3.11698 0.00412 1.03805 -2.07481 -0.98149 1.16009 -3.05980 1.09522 -3.04640 -0.98310 -3.12469 -0.98311 1.08018 0.96230 3.04297 -1.19299 3.10161 -1.10091 0.94631 -1.12398 0.95669 3.00391 2.96998 -0.17984 0.85923 -2.29059 -1.10951 2.02385 -3.06254 -0.97681 1.13840 1.11175 -3.08571 -0.97049 -1.05263 1.03309 -3.13488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.004650 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.993187e-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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 14 14 14 15 15 15 16 16 16 12 14 12 13 15 13 9 10 11 7 8 12 17 9 18 19 10 20 21 22 23 24 25 13 26 27 28 29 30 16 31 32 33 34 35 1.4015 1.4825 1.2533 1.401 1.496 1.2496 1.4855 1.4882 1.4679 1.5573 1.547 1.5298 1.1087 1.5396 1.1056 1.1037 1.5419 1.105 1.106 1.1236 1.1023 1.1063 1.1177 1.5293 1.1055 1.1224 1.1031 1.1031 1.099 1.5312 1.1043 1.1017 1.106 1.1038 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 9 9 10 7 7 7 8 8 12 6 6 6 9 9 18 6 6 6 10 10 20 5 5 5 7 7 22 5 5 5 8 8 24 5 5 5 13 13 26 1 1 2 3 3 4 1 1 1 28 28 29 3 3 3 16 16 31 15 15 15 33 33 34 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 14 15 10 11 11 8 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 13 26 27 26 27 27 2 6 6 4 11 11 28 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 115.6731 116.5443 111.4658 113.2841 111.659 109.9706 112.0778 107.7587 111.6118 109.7075 105.5361 111.8073 108.1463 110.1237 108.1943 110.1571 108.3062 112.1136 110.4155 108.191 109.0227 108.6687 108.3394 110.5515 110.8708 108.3442 109.8937 109.1538 107.9588 110.886 108.294 111.7561 109.1411 109.0827 107.5912 113.93 109.323 113.5827 106.9792 106.8319 105.6776 122.0484 110.6493 127.2817 123.392 108.5682 128.0381 110.3007 110.3404 104.8084 108.9917 111.1966 111.1606 110.7862 108.4873 103.5729 111.3387 112.1139 110.2248 109.723 110.9456 110.7747 108.201 108.127 108.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 8 8 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 5 5 26 26 27 27 3 3 3 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 6 28 29 30 4 11 16 31 32 7 22 23 7 22 23 8 24 25 8 24 25 13 26 27 13 26 27 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 2 1 2 1 2 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 3 4 3 4 3 4 33 34 35 33 34 35 33 34 -0.1926 -178.6526 59.8342 -60.6431 179.6066 -1.4773 178.0784 -85.7382 36.7623 153.8727 60.1114 -62.0203 179.6807 -172.949 64.9193 -53.3797 -59.5024 -179.2242 62.4385 172.6781 52.9562 -65.381 70.6371 -169.7483 -52.0046 -162.525 -42.9104 74.8333 51.45 -67.5654 174.2628 -73.3199 167.6647 49.493 170.9963 51.9809 -66.1908 -50.8411 -172.62 68.9747 74.1966 -47.5824 -165.9876 -169.1926 69.0285 -49.3768 -57.5529 124.0877 178.5903 0.2309 59.4725 -118.8869 -56.2378 66.4656 -175.3178 62.7492 -174.5475 -56.3309 -179.0316 -56.3283 61.8883 55.131 174.3448 -68.3595 177.7034 -63.0827 54.213 -64.4055 54.8084 172.1041 170.1757 -10.2953 49.2446 -131.2264 -63.558 115.971 -175.456 -55.9495 65.2363 63.7186 -176.7749 -55.5891 -60.293 59.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:16,14,15,7,8,9,10,11,6,13,12,5,4,2,1,3/E:(4,5)(6,7)/CRV:10.3,11.3,13.1,14.1/rA:35OO1OO1NCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s1s2s6;s3s4s11;s1;s3;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258633 0.000000 8.333989 6.843215 0.000000 7.400688 6.067874 2.265496 0.000000 4.979818 3.695161 3.364906 3.019299 0.000000 2.342417 2.483666 6.253468 5.484685 2.935753 0.000000 3.385948 3.140668 5.497375 4.299788 2.475108 1.538831 0.000000 3.466379 3.082072 5.589945 5.402082 2.473699 1.538125 2.524538 0.000000 4.297403 3.153549 4.312472 3.104847 1.501849 2.547797 1.535550 2.931204 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8.599082 8.650970 2.798187 2.889030 5.258069 7.720193 6.471509 7.724254 5.173240 6.622295 4.319719 8.243811 3.051299 9.422988 2.181526 1.102926 8.580692 6.528963 6.729751 8.686253 7.844013 5.366781 4.312596 6.921474 6.841973 4.973612 4.261498 10.319058 8.943853 9.780856 2.514873 3.110046 1.788472 1.796348 0.000000 1.2005968 0.1963791 0.1877100 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= 190 190 191 191 191 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9045 NPrTT= 45543 LenC2= 7951 LenP2D= 25669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -784.853881368922 -784.968086299314 -0.114204930392 -785.058438120446 -0.090351821131 -784.476954507062 0.581483613384 -785.151200167388 -0.674245660326 -785.193796427562 -0.042596260174 -785.207253616252 -0.013457188690 -785.207518517970 -0.000264901718 -785.207524011190 -0.000005493220 -785.207528437713 -0.000004426523 -785.207650705074 -0.000122267361 -785.207651103956 -0.000000398883 -785.207651017747 0.000000086209 -785.207651133608 -0.000000115861 -785.207651140550 -0.000000006942 -785.207651140883 -0.000000000333 -785.207651140927 -0.000000000044 -785.207651140956 -0.000000000029 -785.207651141 18 7.821706689185e+02 -4.153426683087e+03 1.427376891519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61389510e-01 3.46068878e-01 1.72180504e-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 8 7 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 -0.008129518 0.010512430 -0.016071973 0.023107899 -0.036387641 0.056268056 -0.002007444 0.015088575 0.014376231 0.001807128 -0.043951701 -0.054665566 -0.005413977 -0.008820401 0.014275351 -0.005847667 0.005594657 -0.006387164 0.006580959 -0.002584325 -0.007969422 0.003609025 0.009352944 0.002449449 0.009448809 0.000103122 -0.009957726 0.003815607 0.004697827 -0.001679433 -0.002737222 0.007297155 -0.000724882 -0.015872014 0.036168839 -0.052140768 -0.005748147 0.032171892 0.052574850 -0.006347685 0.000799313 -0.000542920 0.004384505 0.009229660 -0.001914213 0.003850817 -0.009975881 -0.000752282 0.004149456 -0.007064868 0.009356704 -0.000231867 -0.000473268 0.003115174 -0.001036840 -0.000988705 0.000574052 -0.001246192 -0.000462873 0.000903933 0.000586025 -0.002833839 0.001214869 0.000560636 0.001408842 0.003255520 -0.006088075 0.004242107 0.004268982 -0.000216637 -0.002155238 -0.002370606 0.002025318 -0.000882072 -0.000879996 -0.001157030 -0.005095939 -0.008957469 -0.004565833 -0.002555019 -0.000768396 -0.001559083 -0.002006097 0.005294085 -0.002613699 -0.007397132 0.001382905 -0.005779163 -0.003548402 0.001591521 0.002973811 -0.000372814 -0.000831440 0.004972342 -0.002734287 -0.004790748 0.005542265 0.001572186 -0.002574048 0.000391501 0.002567607 0.004948561 -0.001208013 -0.000516653 -0.001871193 0.056268056 0.014083753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.223574672591 -785.223584588585 -0.000009915994 -785.223584517760 0.000000070826 -785.223584613981 -0.000000096222 -785.223584622804 -0.000000008822 -785.223584624707 -0.000000001903 -785.223584624772 -0.000000000065 -785.223584624767 0.000000000005 -785.223584625 8 7.814989015666e+02 -4.124924493129e+03 1.413516846157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805292 -18.801279 -18.759593 -18.759477 -13.988654 -10.026237 -10.024497 -9.955420 -9.950121 -9.935732 -9.918876 -9.913384 -9.910564 -9.894324 -9.893698 -9.893039 -1.005705 -1.003413 -0.927624 -0.927533 -0.843725 -0.741517 -0.706252 -0.679408 -0.669459 -0.648583 -0.594724 -0.566624 -0.563053 -0.521927 -0.494018 -0.484198 -0.451470 -0.444679 -0.436081 -0.430353 -0.418259 -0.411295 -0.405960 -0.401093 -0.399300 -0.382530 -0.380795 -0.368654 -0.363612 -0.356512 -0.345953 -0.336960 -0.334194 -0.322356 -0.322097 -0.311183 -0.301779 -0.295639 -0.293069 -0.279720 -0.274780 -0.255554 -0.253684 -0.225725 -0.224122 -0.163184 -0.046312 -0.042580 0.041537 0.051809 0.076900 0.086566 0.098473 0.100097 0.104442 0.106469 0.117397 0.127525 0.131532 0.141405 0.146308 0.152171 0.158594 0.161893 0.165463 0.169165 0.170756 0.173050 0.180364 0.184003 0.186457 0.187942 0.194494 0.196772 0.205218 0.214142 0.219197 0.221448 0.225607 0.233319 0.242441 0.246122 0.256088 0.259773 0.262652 0.268791 0.277202 0.288826 0.298198 0.300729 0.321686 0.324830 0.336041 0.343538 0.353526 0.362202 0.363822 0.379086 0.397147 0.399828 0.414650 0.417553 0.423600 0.438814 0.457256 0.468512 0.479462 0.481408 0.497567 0.508326 0.514308 0.519019 0.537967 0.555967 0.580630 0.614118 0.626390 0.654317 0.680785 0.723389 0.746046 0.748368 0.791537 0.795079 0.808862 0.822063 0.835985 0.845473 0.854707 0.868849 0.878431 0.881318 0.903842 0.923359 0.940465 0.950873 0.987218 1.006654 1.013616 1.023156 1.031328 1.039090 1.058886 1.063349 1.080193 1.084382 1.092376 1.096428 1.123957 1.150302 1.162714 1.170733 1.174150 1.207187 1.218754 1.267125 1.273276 1.310861 1.373831 1.422271 1.475487 1.570569 1.666708 1.683386 1.729052 1.733412 22.392414 22.423102 22.485657 22.506008 22.539171 22.601757 22.609340 22.612471 22.644477 22.677634 22.681931 31.550711 41.508820 41.509912 41.543030 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.13241 0.85927 0.95193 0.89499 1.15800 1.06519 1.18897 0.36671 0.25315 0.40165 1.13253 0.85915 0.97587 0.85442 1.11331 1.21264 1.05195 0.39686 0.42487 0.21571 1.13242 0.85928 0.95087 0.89936 0.97699 1.24877 1.18616 0.15743 0.47167 0.38857 1.13253 0.85916 0.97632 0.85807 1.30217 1.02376 1.05174 0.44235 0.37705 0.21368 1.15939 0.83088 0.83031 0.75409 0.91014 1.04073 1.06309 0.06803 0.18293 0.22315 1.17430 0.81406 0.72364 0.60959 0.87914 0.86592 0.88727 0.09627 0.05317 0.08039 1.17428 0.81419 0.72366 0.64793 0.85920 0.91841 0.88501 0.07243 0.17831 0.15873 1.17427 0.81419 0.72199 0.64902 0.89172 0.87822 0.89653 0.11076 0.16301 0.11864 1.17432 0.81419 0.72920 0.64686 0.91325 0.82705 0.89533 0.12590 0.11407 0.14394 1.17433 0.81420 0.73021 0.63887 0.84719 0.90899 0.87404 0.09289 0.18233 0.14080 1.17427 0.81413 0.73146 0.65805 0.82364 0.95099 0.88502 0.04790 0.21163 0.14409 1.17470 0.81386 0.80695 0.28131 0.76959 0.79188 0.85342 0.14481 0.09244 0.06872 1.17469 0.81390 0.80905 0.24744 0.85207 0.71682 0.85050 0.05504 0.16794 0.06512 1.17437 0.81433 0.75129 0.67139 0.87531 0.83728 0.91656 0.15686 0.14629 0.16207 1.17445 0.81421 0.75108 0.60328 0.72072 0.91450 0.93791 0.08451 0.09362 0.16515 1.17423 0.81441 0.72813 0.67306 0.92722 0.85661 0.93393 0.22067 0.10861 0.22654 0.51107 0.23461 0.51147 0.26604 0.51145 0.26408 0.51110 0.27694 0.51245 0.27280 0.51082 0.30999 0.51371 0.23418 0.51717 0.27483 0.51025 0.26492 0.50835 0.24055 0.50356 0.27954 0.50987 0.24933 0.51021 0.25029 0.51318 0.25401 0.51032 0.25551 0.51608 0.26056 0.50705 0.27556 0.50869 0.26438 0.50863 0.24353 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 O N 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 -0.272260 -0.237310 -0.271519 -0.236829 -0.062751 -0.183771 -0.432146 -0.418362 -0.384123 -0.403844 -0.441175 0.202307 0.247426 -0.505738 -0.259417 -0.663408 0.254319 0.222491 0.224470 0.211962 0.214751 0.179188 0.252107 0.207996 0.224832 0.251103 0.216904 0.240807 0.239503 0.232806 0.234164 0.223360 0.217387 0.226932 0.247839 0.00000 1.61114924e-01 -5.25488711e-01 1.51097715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4095 -1.3357 0.3841 1.4489 -78.0592 -89.0271 -103.2894 2.6377 7.8937 -0.4388 12.0660 1.0982 -13.1642 2.6377 7.8937 -0.4388 51.0588 8.4883 -16.9302 -26.6925 -38.3523 -14.0860 -1.0800 8.8209 0.8201 6.9717 -5203.3424 -798.9171 -528.3038 93.9088 -26.9447 30.2261 -33.6625 -31.0255 -41.3897 -1033.0530 -1222.8909 -212.8997 -37.4890 -21.9828 -16.6650 0 -785.2235846 8.691E-9 1.066E-5 8.9708101,0.81645,-9.7872601,1.9610357,5.8687924,-0.326262 C01 [X(C11H19N1O4)] 0.1611149 -0.5254887 0.1510977 @ 0.000008368 0.000036465 0.000009735 0.000001233 0.000012863 0.000013970 -0.000027849 0.000032394 -0.000009573 0.000002395 0.000001817 -0.000008836 0.000002380 -0.000001942 0.000002393 0.000009903 -0.000007208 -0.000003114 -0.000007530 0.000010855 0.000013184 0.000007205 0.000007361 0.000014394 -0.000002976 -0.000004565 0.000003031 0.000007441 -0.000003378 -0.000000447 -0.000010024 0.000005911 -0.000009058 -0.000003966 -0.000031941 -0.000037523 0.000023509 -0.000016192 0.000026661 -0.000010270 -0.000017436 0.000005101 0.000011651 -0.000031665 -0.000013634 -0.000007973 -0.000007194 -0.000004822 -0.000004752 0.000008041 0.000005182 -0.000001483 0.000006738 0.000000553 0.000002879 0.000002112 -0.000003478 0.000003717 0.000001857 0.000004358 0.000001224 0.000002720 0.000004597 -0.000002441 0.000000901 -0.000003568 -0.000001255 0.000005258 -0.000000533 0.000003265 -0.000003518 0.000006251 -0.000001901 -0.000004085 0.000003217 0.000001131 -0.000004750 0.000007037 -0.000000013 -0.000006007 -0.000001489 0.000002204 0.000005979 -0.000005474 -0.000003058 0.000004748 -0.000007245 -0.000001728 0.000005544 -0.000006093 0.000001323 0.000002433 0.000003951 -0.000005853 -0.000007836 0.000007370 -0.000001427 -0.000001290 -0.000006395 0.000003437 -0.000005539 -0.000005276 0.000001235 0.000000548 -0.000004428 210.1219999999999 AuxInfo=1/0/N:16,14,15,7,8,9,10,11,6,13,12,5,4,2,1,3/E:(4,5)(6,7)/CRV:10.3,11.3,13.1,14.1/rA:35OO1OO1NCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s1s2s6;s3s4s11;s1;s3;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000296033 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,15,7,8,9,10,11,6,13,12,5,4,2,1,3/E:(4,5)(6,7)/CRV:10.3,11.3,13.1,14.1/rA:35OO1OO1NCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s1s2s6;s3s4s11;s1;s3;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11525.inp" -scrdir="/scratch/" chk=000296033-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296033 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 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000229 0.000063 0.161496 0.029254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1144.6851649827 198 460 198 62 62 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,15,7,8,9,10,11,6,13,12,5,4,2,1,3/E:(4,5)(6,7)/CRV:10.3,11.3,13.1,14.1/rA:35OO1OO1NCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s1s2s6;s3s4s11;s1;s3;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323664 0.000000 8.050193 7.444803 0.000000 6.850936 6.852047 2.334828 0.000000 4.728879 4.147980 3.699261 2.923937 0.000000 2.411838 2.496835 6.626176 5.397394 2.959286 0.000000 2.929309 3.598930 5.790706 4.213976 2.486539 1.557310 0.000000 3.780008 2.892662 6.103085 5.245678 2.495731 1.547048 2.542490 0.000000 3.759196 3.853644 4.403539 3.134663 1.485549 2.564528 1.539564 2.937645 0.000000 4.443292 3.242366 4.783479 4.376871 1.488238 2.562606 2.935072 1.541946 2.457603 0.000000 5.893041 5.121990 2.380317 2.501039 1.467902 4.368812 3.814041 3.806623 2.466894 2.445847 0.000000 1.401536 1.253345 7.266990 6.295832 3.780700 1.529842 2.560583 2.545031 3.194156 3.193470 4.969201 0.000000 6.844812 6.445382 1.401004 1.249617 2.512853 5.360405 4.434300 4.972022 3.115924 3.809411 1.529254 6.109965 0.000000 1.482462 2.722664 8.980609 7.983826 5.870802 3.785806 4.324342 4.985763 4.904089 5.490629 6.868174 2.441779 7.880367 0.000000 9.195915 8.807055 1.495956 2.773172 4.965678 7.819031 6.807022 7.396110 5.488967 6.170862 3.782322 8.529010 2.464531 10.148281 0.000000 9.340973 9.159707 2.491640 3.352813 5.640955 8.318517 7.176808 8.136091 5.811720 6.918133 4.499056 8.857789 3.233893 10.161323 1.531206 0.000000 2.612510 3.138838 7.558944 6.153014 3.909032 1.108744 2.169752 2.186210 3.496807 3.509480 5.360204 2.116217 6.251693 4.002331 8.689394 9.215749 0.000000 3.853153 4.526580 5.829456 4.009266 2.736835 2.172555 1.105590 2.820808 2.157668 3.335683 4.059577 3.486746 4.435595 5.301455 6.719799 7.216045 2.422591 0.000000 2.537503 3.889562 6.466242 4.774912 3.442540 2.196862 1.103741 3.502173 2.181658 3.931064 4.634805 2.735994 5.122439 3.858216 7.380680 7.551116 2.546002 1.790850 0.000000 4.026513 2.687736 6.923117 6.275392 3.441710 2.192491 3.506331 1.105003 3.923857 2.170104 4.606631 2.708904 5.892857 5.038830 8.278518 9.046998 2.589913 3.845982 4.350238 0.000000 4.557673 3.960670 6.176282 5.146741 2.767774 2.164465 2.831882 1.105999 3.361531 2.166242 4.074806 3.472431 5.018574 5.872331 7.364038 8.232419 2.429221 2.661049 3.844345 1.792579 0.000000 3.407131 3.371348 4.723304 3.847556 2.158420 2.870374 2.193198 3.362125 1.123639 2.750149 2.793184 2.920667 3.621958 4.283422 5.869537 6.004769 3.886969 3.093352 2.505272 4.155248 4.056957 0.000000 4.525080 4.901935 4.028894 2.402684 2.110095 3.510656 2.167671 3.928695 1.102252 3.400202 2.655336 4.181437 2.719266 5.637776 4.877372 5.061666 4.311179 2.453806 2.519241 4.963228 4.168141 1.800357 0.000000 5.489030 4.079741 4.714277 4.663887 2.114811 3.509055 3.924304 2.172612 3.402803 1.106319 2.624774 4.184421 3.953209 6.503471 6.116771 7.055121 4.327999 4.134103 4.967745 2.514906 2.455572 3.751470 4.211744 0.000000 4.189351 2.619715 5.100885 4.962947 2.167286 2.872637 3.375485 2.180290 2.764858 1.117677 2.780901 2.927208 4.265967 4.981806 6.545470 7.135028 3.900478 4.046679 4.188032 2.461325 3.085437 2.583014 3.761155 1.794589 0.000000 6.597757 5.509981 2.515968 3.214579 2.109698 4.890864 4.595203 3.994869 3.407776 2.562500 1.105510 5.518484 2.132643 7.558320 3.963739 4.930376 5.845088 4.758952 5.517679 4.631231 4.177407 3.729474 3.705626 2.257439 2.940033 0.000000 5.823413 4.962777 2.634203 3.152064 2.175492 4.707803 4.203642 4.308769 2.731812 2.882535 1.122384 4.970332 2.142987 6.591294 4.031926 4.444812 5.778853 4.686751 4.865832 4.998743 4.805707 2.593046 2.946485 3.188818 2.769410 1.775526 0.000000 2.132892 2.700982 9.659260 8.758307 6.414913 4.132837 4.987333 5.160809 5.631948 5.795098 7.447702 2.732250 8.579237 1.103093 10.899798 11.004339 4.225586 5.914742 4.665926 4.976842 6.060853 5.051542 6.470153 6.717382 5.247991 8.020179 7.195687 0.000000 2.133424 2.714725 8.536640 7.765309 5.719718 4.151571 4.550192 5.191802 4.777202 5.386565 6.517764 2.738733 7.549251 1.103137 9.713881 9.642948 4.619607 5.615574 4.153686 5.277000 6.168284 3.950108 5.484330 6.385028 4.710458 7.214521 6.075325 1.796032 0.000000 2.058728 3.788742 9.612605 8.448357 6.591253 4.468722 4.783763 5.815673 5.466897 6.372966 7.600654 3.320887 8.476130 1.099015 10.686790 10.597947 4.537275 5.688554 4.092401 5.954257 6.611888 4.895519 6.052231 7.421309 5.941585 8.372762 7.335296 1.816954 1.816600 0.000000 9.241063 9.017399 2.122488 2.450812 4.994961 7.735268 6.646051 7.342761 5.492476 6.279078 4.047825 8.609208 2.583862 10.307221 1.104276 2.189650 8.505942 6.386735 7.222234 8.284964 7.161718 6.058171 4.798822 6.235234 6.815650 4.269003 4.534829 11.069825 9.981422 10.799141 0.000000 10.070121 9.494887 2.055529 3.760617 5.687245 8.613409 7.710620 8.041316 6.378838 6.750601 4.410037 9.314123 3.285596 11.001345 1.101705 2.197371 9.498406 7.618973 8.349948 8.851055 7.990954 6.730564 5.863243 6.537837 7.104083 4.338190 4.633302 11.703589 10.534919 11.595399 1.809513 0.000000 10.331300 10.236034 3.445820 4.159050 6.655786 9.308291 8.107860 9.143071 6.802361 7.961970 5.549934 9.893241 4.208808 11.163930 2.170428 1.105969 10.166840 8.071736 8.443118 10.075764 9.176274 7.038520 5.984146 8.072239 8.220701 5.938907 5.545922 12.032942 10.658314 11.552969 2.551940 2.539886 0.000000 9.433959 9.098684 2.727517 4.035367 5.882666 8.558116 7.519204 8.354656 6.061761 7.033873 4.624501 8.929512 3.635502 10.123481 2.184307 1.103751 9.525619 7.703571 7.883340 9.191001 8.577126 6.064465 5.429325 7.164572 7.086720 5.005245 4.319971 10.942967 9.501296 10.599031 3.107321 2.550549 1.789977 0.000000 8.599083 8.650971 2.798188 2.889031 5.258070 7.720194 6.471509 7.724255 5.173241 6.622295 4.319720 8.243811 3.051299 9.422988 2.181526 1.102925 8.580692 6.528964 6.729751 8.686254 7.844013 5.366782 4.312596 6.921475 6.841974 4.973612 4.261498 10.319059 8.943853 9.780857 2.514873 3.110046 1.788472 1.796348 0.000000 C11H19NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,14,15,7,8,9,10,11,6,13,12,5,4,2,1,3/E:(4,5)(6,7)/CRV:10.3,11.3,13.1,14.1/rA:35OO1OO1NCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s5;s1s2s6;s3s4s11;s1;s3;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2005969 0.1963791 0.1877100 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= 9045 NPrTT= 45543 LenC2= 7951 LenP2D= 25669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -784.857591945963 -784.963079432676 -0.105487486713 -785.025494251803 -0.062414819128 -784.526694591797 0.498799660006 -785.187462115614 -0.660767523817 -785.221470330655 -0.034008215040 -785.223461027250 -0.001990696595 -785.223559732822 -0.000098705572 -785.223592543217 -0.000032810395 -785.223599614296 -0.000007071079 -785.223427892387 0.000171721909 -785.223428301779 -0.000000409392 -785.223428159300 0.000000142479 -785.223428347613 -0.000000188313 -785.223428362518 -0.000000014905 -785.223428362633 -0.000000000116 -785.223428362692 -0.000000000059 -785.223428362716 -0.000000000023 -785.223428363 18 7.814996560180e+02 -4.124925540242e+03 1.413517290879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025040. 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= 19701 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= 8.43D-15 1.00D-09 XBig12= 1.48D+02 4.15D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.43D-15 1.00D-09 XBig12= 3.79D+01 1.91D+00. 105 vectors produced by pass 2 Test12= 8.43D-15 1.00D-09 XBig12= 1.38D-01 3.07D-02. 105 vectors produced by pass 3 Test12= 8.43D-15 1.00D-09 XBig12= 4.32D-05 5.52D-04. 56 vectors produced by pass 4 Test12= 8.43D-15 1.00D-09 XBig12= 2.55D-09 4.35D-06. 3 vectors produced by pass 5 Test12= 8.43D-15 1.00D-09 XBig12= 1.93D-13 4.31D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.00D-09 XBig12= 1.46D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.291 -2.740 123.546 -1.772 4.893 118.670 214.068 -8.375 200.639 -5.189 27.451 238.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1892.100S 2018-04-18T00:28:30.000+02:00 -18.80529 -18.80127 -18.75959 -18.75946 -13.98864 -10.02623 -10.02448 -9.95542 -9.95013 -9.93572 -9.91885 -9.91339 -9.91055 -9.89433 -9.89367 -9.89303 -1.00570 -1.00341 -0.92762 -0.92753 -0.84371 -0.74150 -0.70625 -0.67941 -0.66946 -0.64858 -0.59472 -0.56662 -0.56305 -0.52193 -0.49401 -0.48419 -0.45146 -0.44466 -0.43607 -0.43035 -0.41825 -0.41129 -0.40596 -0.40109 -0.39930 -0.38253 -0.38079 -0.36865 -0.36361 -0.35651 -0.34596 -0.33695 -0.33420 -0.32235 -0.32210 -0.31118 -0.30178 -0.29564 -0.29307 -0.27972 -0.27478 -0.25555 -0.25368 -0.22572 -0.22412 -0.16318 -0.04630 -0.04258 0.04154 0.05181 0.07691 0.08659 0.09850 0.10010 0.10444 0.10647 0.11739 0.12752 0.13154 0.14140 0.14631 0.15217 0.15861 0.16189 0.16546 0.16917 0.17076 0.17306 0.18036 0.18401 0.18647 0.18795 0.19449 0.19677 0.20522 0.21415 0.21920 0.22146 0.22561 0.23333 0.24244 0.24613 0.25610 0.25977 0.26265 0.26879 0.27720 0.28882 0.29819 0.30073 0.32168 0.32484 0.33606 0.34355 0.35355 0.36221 0.36382 0.37910 0.39718 0.39985 0.41470 0.41757 0.42365 0.43880 0.45726 0.46855 0.47946 0.48143 0.49762 0.50839 0.51435 0.51905 0.53798 0.55599 0.58065 0.61413 0.62640 0.65434 0.68081 0.72340 0.74605 0.74838 0.79155 0.79511 0.80885 0.82214 0.83600 0.84549 0.85473 0.86886 0.87846 0.88132 0.90387 0.92338 0.94048 0.95089 0.98722 1.00665 1.01363 1.02316 1.03134 1.03909 1.05890 1.06336 1.08019 1.08438 1.09237 1.09643 1.12396 1.15031 1.16271 1.17074 1.17415 1.20719 1.21875 1.26711 1.27327 1.31088 1.37385 1.42233 1.47548 1.57060 1.66672 1.68341 1.72904 1.73340 22.39243 22.42312 22.48565 22.50601 22.53918 22.60177 22.60935 22.61247 22.64449 22.67766 22.68195 31.55073 41.50882 41.50992 41.54303 41.55453 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 O N 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 -0.272328 -0.237424 -0.271467 -0.236843 -0.062612 -0.183105 -0.432516 -0.418216 -0.383913 -0.404388 -0.440999 0.202361 0.247388 -0.505773 -0.259518 -0.663423 0.254205 0.222500 0.224473 0.211889 0.214664 0.179131 0.252087 0.208098 0.224925 0.251072 0.216866 0.240810 0.239500 0.232807 0.234179 0.223374 0.217396 0.226947 0.247853 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 O O O O N C C C C C C C C C C C -0.272328 -0.237424 -0.271467 -0.236843 -0.062612 0.071100 0.014456 0.008337 0.047305 0.028635 0.026939 0.202361 0.247388 0.207344 0.198034 0.028773 0.00000 1.53470434e-01 4.79488725e-01 -2.67619577e-01 1.66291099e+02 -2.74002135e+00 1.23545805e+02 -1.77174233e+00 4.89306752e+00 1.18670079e+02 -22.0999 -10.6703 -10.0017 -0.0006 0.0004 0.0005 10.9519 15.9109 27.5725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0508 13.2734 27.4442 53.9634 64.6923 85.2098 92.1344 104.4091 142.6296 167.7235 187.5113 225.1918 232.1401 263.8344 294.4753 310.4883 318.1478 332.4114 369.2202 396.5551 417.6431 462.7603 520.9988 550.0405 566.3384 614.0889 661.6640 734.8779 756.4072 793.1125 810.1231 815.4922 824.7162 860.3896 888.7138 914.5737 951.2182 981.0820 998.1158 1015.1541 1017.5369 1056.2362 1086.1218 1088.1389 1094.4776 1111.8739 1112.8842 1126.6224 1145.1130 1147.8061 1156.3700 1158.3486 1192.2310 1197.5882 1231.1303 1260.3205 1278.5149 1289.7320 1299.6502 1324.2810 1339.8398 1342.6959 1353.9126 1360.6220 1369.2464 1388.7782 1390.7917 1421.2215 1438.2305 1445.1666 1451.7025 1458.0953 1458.3268 1463.5481 1464.4956 1470.5210 1482.5591 1484.4758 1631.7160 1655.4459 2817.9555 2832.0680 2885.9482 2986.5037 2992.2818 3003.0938 3004.8901 3015.4276 3025.8383 3028.9162 3036.3868 3069.4070 3069.8765 3080.9564 3087.3451 3091.9453 3103.6954 3118.1967 3146.9327 4.6409 4.3098 3.6064 3.3655 5.2107 1.6631 1.8500 3.6386 3.2990 3.2230 2.1480 1.9560 1.9735 3.5457 2.4236 2.4668 3.4109 3.8637 2.2953 2.8374 3.2037 3.6405 4.4670 3.1197 2.7530 3.5511 4.4061 4.7940 3.4860 1.5187 1.5280 3.5700 2.5410 3.4996 3.1876 2.5829 4.1931 2.0869 2.3924 1.5461 2.9575 2.3246 1.7891 2.2283 2.1279 1.4198 2.5059 3.4460 2.0530 1.4942 1.6665 2.3923 1.1455 1.4431 1.2923 1.6392 1.1179 1.3615 1.3424 1.6521 1.5211 1.3749 1.2924 1.4088 1.4619 1.2494 1.4298 1.1793 1.0992 1.0910 1.0505 1.0898 1.0882 1.0454 1.0514 1.0782 1.0993 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