Gaussian 09 GINC-KIMIK2021 CBGUSER 000225864 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19864.inp" -scrdir="/scratch/" chk=000225864.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 000225864 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 5 31 13 16 14 16 5 6 7 8 9 17 10 18 19 20 21 22 23 24 25 11 12 26 27 28 13 29 15 30 14 15 32 33 34 1.4463 0.9826 1.3906 1.4648 1.3905 1.4654 1.567 1.5538 1.5342 1.5366 1.5132 1.1165 1.5249 1.1082 1.1111 1.096 1.0944 1.0971 1.097 1.0973 1.0937 1.4194 1.3964 1.0967 1.0963 1.0968 1.3749 1.0902 1.4141 1.0895 1.4264 1.3764 1.0853 1.0976 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 14 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 10 10 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 11 6 6 6 26 26 27 9 9 13 9 9 15 2 2 11 3 3 13 12 12 14 2 2 2 3 3 33 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 31 16 16 6 7 8 7 8 8 4 9 17 9 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 15 30 30 11 14 14 13 15 15 14 32 32 3 33 34 33 34 34 109.9565 106.0247 105.9422 108.8466 109.5402 109.7428 110.5556 108.3405 109.7927 110.3949 104.8826 106.4852 114.303 109.9762 110.4158 114.8837 108.7064 108.7903 109.2494 109.42 105.3602 110.9951 112.1962 111.5194 107.267 106.9156 107.6865 111.3135 111.3375 111.9497 106.6305 108.1393 107.2164 118.9589 119.5408 121.4951 111.6955 112.2646 110.9009 107.3913 107.0578 107.2618 116.1345 120.6155 123.2351 122.0505 120.0063 117.943 127.9261 109.8554 122.2183 109.969 128.0489 121.9817 116.1131 121.5883 122.2979 108.2036 107.8693 107.8988 107.8493 107.8739 116.8762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 31 31 31 16 16 13 13 13 16 16 14 14 14 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 4 4 17 17 4 4 4 18 18 18 19 19 19 5 5 12 12 5 5 11 11 9 9 29 29 9 9 30 30 2 2 11 11 3 3 13 13 1 1 1 2 2 2 2 2 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 13 13 16 16 16 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 4 9 17 11 14 3 33 34 13 15 2 33 34 1 9 17 1 9 17 1 9 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 13 29 13 29 15 30 15 30 2 14 2 14 14 32 14 32 3 15 3 15 12 32 12 32 -45.896 -169.4784 73.4531 -179.7438 0.4168 -0.6919 -117.1178 115.7784 -0.4551 179.3265 0.7061 117.145 -115.7803 58.1226 176.0632 -59.0888 179.1083 -62.9511 61.8969 -60.286 57.6546 -177.4974 62.4255 -174.8401 -60.5969 -57.9355 64.7989 179.0422 -178.2873 -55.5528 58.6904 -174.9543 -54.9569 65.9464 -55.009 64.9884 -174.1083 64.4703 -175.5323 -54.6289 52.6744 -66.1567 173.8416 -66.047 175.122 55.1202 173.1271 54.296 -65.7057 28.3865 -150.7946 -92.6548 88.1641 142.7305 -36.4506 62.899 -57.7972 -177.769 -59.5433 179.7606 59.7887 -174.4164 64.8874 -55.0844 -179.9398 -1.2982 -0.7754 177.8663 -179.8481 0.3406 0.9921 -178.8191 -179.7092 0.1124 1.6884 -178.49 -0.4744 179.8196 179.3406 -0.3653 0.0252 -179.772 -179.8252 0.3776 -179.9523 -0.2486 -0.1943 179.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8032 LenP2D= 26855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.72D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00237 0.00301 0.00384 0.00524 0.00575 0.00829 0.01012 0.01489 0.01810 0.01962 0.02025 0.02043 0.02056 0.02146 0.02206 0.02247 0.03411 0.04661 0.04776 0.04928 0.05100 0.05354 0.05404 0.05436 0.05564 0.05584 0.05599 0.06323 0.06527 0.07319 0.08250 0.09130 0.09849 0.11579 0.11843 0.12895 0.14392 0.15263 0.15502 0.15803 0.15963 0.15995 0.15998 0.16000 0.16004 0.16008 0.16044 0.16081 0.16094 0.16180 0.16946 0.19324 0.21989 0.22469 0.22940 0.23521 0.24251 0.24829 0.25016 0.25466 0.27831 0.28624 0.28948 0.29448 0.30420 0.31283 0.32108 0.32502 0.32825 0.33416 0.33900 0.33954 0.34007 0.34028 0.34055 0.34081 0.34132 0.34154 0.34318 0.34379 0.34799 0.34860 0.35142 0.35512 0.35723 0.39020 0.39368 0.40692 0.43272 0.44790 0.45000 0.46022 0.48447 0.50505 0.51673 RFO step: Lambda=-7.88369827D-08. 1 2 0.00141484 0.00000088 0.00000067 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.79273 1.87061 2.68444 2.80813 2.68099 2.81328 2.98727 2.96338 2.92987 2.92785 2.88027 2.10087 2.92361 2.09407 2.09850 2.09039 2.09127 2.08586 2.08885 2.08615 2.09087 2.69495 2.67790 2.08760 2.09147 2.08915 2.63374 2.06220 2.68847 2.07071 2.66551 2.63786 2.06498 2.08604 2.08675 1.89574 1.84392 1.84007 1.91213 1.91107 1.93372 1.91437 1.88194 1.91037 1.93610 1.85243 1.91184 2.01118 1.86459 1.88624 2.04163 1.86801 1.90418 1.89198 1.91280 1.83350 1.91903 1.95846 1.93867 1.88077 1.88349 1.88080 1.93227 1.94607 1.92331 1.88579 1.88961 1.88505 2.09215 2.09551 2.09546 1.94899 1.96926 1.92378 1.87458 1.87427 1.86852 2.04635 2.10264 2.13367 2.13019 2.08353 2.06939 2.22198 1.92533 2.13585 1.93205 2.23005 2.12099 2.03734 2.12515 2.12061 1.88326 1.90312 1.90369 1.90131 1.90116 1.96942 -1.03756 3.04898 1.01657 -3.12478 0.00954 -0.01541 -2.07807 2.04739 -0.00990 3.11631 0.01553 2.07935 -2.04890 0.95054 3.05559 -1.13217 3.05072 -1.12743 0.96800 -1.12368 0.98136 3.07679 0.94810 3.07324 -1.23472 -1.15006 0.97508 2.95030 3.05408 -1.10397 0.87125 -3.07906 -0.98610 1.12049 -0.98025 1.11271 -3.06388 1.08122 -3.10900 -1.00241 0.92731 -1.17279 3.01725 -1.16507 3.01802 0.92487 3.03651 0.93642 -1.15673 0.56659 -2.56291 -1.58353 1.57015 2.61615 -0.51335 1.03116 -1.08240 3.11297 -1.08144 3.08819 1.00038 -3.07354 1.09609 -0.99172 3.13558 -0.04003 -0.01811 3.08947 -3.13261 0.02215 0.02110 -3.10733 3.13778 0.00426 0.03085 -3.10267 -0.00901 -3.13650 3.11952 -0.00797 0.00025 -3.12708 3.13500 0.00766 -3.12997 -0.00244 -0.00525 3.12228 -0.00006 0.00001 0.00004 -0.00001 0.00005 -0.00003 0.00001 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00006 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0.00011 0.00008 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00003 0.00003 0.00007 -0.00013 0.00002 0.00008 0.00001 0.00012 -0.00007 0.00004 -0.00017 0.00006 0.00004 -0.00006 0.00003 -0.00002 0.00002 0.00001 -0.00005 0.00002 -0.00003 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00010 -0.00004 -0.00002 0.00000 0.00002 -0.00006 -0.00009 -0.00008 -0.00005 -0.00010 0.00026 -0.00014 -0.00013 0.00015 0.00005 0.00003 -0.00013 0.00014 -0.00010 -0.00001 -0.00013 0.00004 0.00002 -0.00003 0.00014 -0.00002 0.00017 -0.00012 -0.00004 -0.00003 0.00009 -0.00006 -0.00008 0.00003 0.00000 0.00008 0.00000 -0.00002 -0.00007 0.00007 0.00000 -0.00011 -0.00007 0.00000 0.00003 0.00010 0.00006 -0.00001 -0.00007 0.00008 -0.00002 0.00010 -0.00008 -0.00004 0.00004 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00005 0.00010 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00036 -0.00059 -0.00053 0.00023 0.00026 -0.00041 -0.00045 -0.00038 -0.00026 -0.00028 0.00041 0.00043 0.00041 -0.00121 -0.00102 -0.00102 -0.00147 -0.00128 -0.00128 -0.00118 -0.00099 -0.00099 0.00043 0.00033 0.00033 0.00068 0.00057 0.00057 0.00064 0.00054 0.00054 0.00162 0.00161 0.00142 0.00141 0.00140 0.00121 0.00126 0.00126 0.00107 0.00028 0.00021 0.00022 0.00026 0.00020 0.00021 0.00041 0.00035 0.00036 -0.00063 -0.00031 -0.00081 -0.00050 -0.00077 -0.00045 0.00127 0.00136 0.00133 0.00134 0.00143 0.00140 0.00132 0.00140 0.00137 0.00012 0.00018 -0.00019 -0.00013 -0.00008 -0.00023 0.00023 0.00009 0.00008 0.00006 0.00003 0.00000 -0.00012 -0.00013 0.00002 0.00001 0.00000 0.00002 0.00002 0.00005 0.00001 0.00002 -0.00002 -0.00001 2.79260 1.87064 2.68453 2.80814 2.68110 2.81321 2.98731 2.96321 2.92993 2.92789 2.88021 2.10091 2.92359 2.09409 2.09851 2.09034 2.09128 2.08582 2.08881 2.08609 2.09083 2.69494 2.67787 2.08755 2.09145 2.08911 2.63372 2.06219 2.68844 2.07068 2.66540 2.63783 2.06496 2.08603 2.08676 1.89568 1.84383 1.83999 1.91208 1.91097 1.93399 1.91424 1.88181 1.91052 1.93616 1.85247 1.91171 2.01133 1.86449 1.88623 2.04150 1.86805 1.90420 1.89195 1.91294 1.83348 1.91919 1.95835 1.93863 1.88074 1.88358 1.88074 1.93219 1.94610 1.92331 1.88587 1.88961 1.88503 2.09207 2.09558 2.09547 1.94888 1.96919 1.92378 1.87461 1.87437 1.86857 2.04634 2.10257 2.13376 2.13018 2.08363 2.06931 2.22194 1.92537 2.13585 1.93207 2.23000 2.12101 2.03734 2.12510 2.12065 1.88336 1.90308 1.90365 1.90131 1.90116 1.96941 -1.03792 3.04839 1.01604 -3.12455 0.00980 -0.01583 -2.07852 2.04701 -0.01016 3.11603 0.01594 2.07977 -2.04850 0.94933 3.05457 -1.13319 3.04924 -1.12871 0.96672 -1.12486 0.98037 3.07580 0.94854 3.07357 -1.23439 -1.14938 0.97565 2.95088 3.05472 -1.10343 0.87179 -3.07744 -0.98449 1.12192 -0.97884 1.11411 -3.06267 1.08249 -3.10775 -1.00134 0.92759 -1.17258 3.01748 -1.16481 3.01821 0.92508 3.03693 0.93677 -1.15637 0.56597 -2.56322 -1.58435 1.56965 2.61539 -0.51380 1.03242 -1.08105 3.11430 -1.08010 3.08962 1.00178 -3.07222 1.09749 -0.99035 3.13570 -0.03985 -0.01829 3.08934 -3.13270 0.02192 0.02133 -3.10724 3.13786 0.00432 0.03088 -3.10267 -0.00913 -3.13663 3.11954 -0.00796 0.00025 -3.12706 3.13502 0.00771 -3.12996 -0.00242 -0.00527 3.12227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.005309 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.632414e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 5 31 13 16 14 16 5 6 7 8 9 17 10 18 19 20 21 22 23 24 25 11 12 26 27 28 13 29 15 30 14 15 32 33 34 1.4778 0.9899 1.4205 1.486 1.4187 1.4887 1.5808 1.5682 1.5504 1.5493 1.5242 1.1117 1.5471 1.1081 1.1105 1.1062 1.1067 1.1038 1.1054 1.1039 1.1064 1.4261 1.4171 1.1047 1.1068 1.1055 1.3937 1.0913 1.4227 1.0958 1.4105 1.3959 1.0927 1.1039 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 13 14 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 10 10 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 11 6 6 6 26 26 27 9 9 13 9 9 15 2 2 11 3 3 13 12 12 14 2 2 2 3 3 33 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 31 16 16 6 7 8 7 8 8 4 9 17 9 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 15 30 30 11 14 14 13 15 15 14 32 32 3 33 34 33 34 34 108.6177 105.6488 105.4284 109.5572 109.4963 110.7943 109.6855 107.8272 109.456 110.9305 106.1367 109.5405 115.2324 106.833 108.0738 116.977 107.0291 109.1014 108.4024 109.5953 105.0518 109.9521 112.2117 111.0778 107.7602 107.9161 107.7621 110.7111 111.5017 110.1975 108.0476 108.2665 108.0053 119.8712 120.0641 120.0611 111.6688 112.83 110.2246 107.4058 107.3878 107.0582 117.2474 120.4722 122.2504 122.051 119.3774 118.5674 127.3102 110.3135 122.375 110.6982 127.7724 121.5235 116.7312 121.7619 121.5018 107.9029 109.0405 109.0736 108.9368 108.9286 112.8397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 31 31 31 16 16 13 13 13 16 16 14 14 14 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 4 4 17 17 4 4 4 18 18 18 19 19 19 5 5 12 12 5 5 11 11 9 9 29 29 9 9 30 30 2 2 11 11 3 3 13 1 1 1 2 2 2 2 2 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 13 13 16 16 16 14 14 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 4 9 17 11 14 3 33 34 13 15 2 33 34 1 9 17 1 9 17 1 9 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 13 29 13 29 15 30 15 30 2 14 2 14 14 32 14 32 3 15 3 15 12 32 12 -59.4478 174.6936 58.2453 -179.0368 0.5465 -0.8831 -119.0648 117.3069 -0.5673 178.5516 0.8897 119.1378 -117.3934 54.462 175.0721 -64.8686 174.7932 -64.5967 55.4626 -64.3822 56.2279 176.2871 54.3223 176.0837 -70.7442 -65.8935 55.8679 169.04 174.9856 -63.253 49.9191 -176.4171 -56.4993 64.1995 -56.1643 63.7535 -175.5477 61.9495 -178.1328 -57.4339 53.131 -67.1958 172.8758 -66.7536 172.9196 52.9912 173.9794 53.6527 -66.2757 32.4633 -146.844 -90.7297 89.9631 149.8945 -29.4127 59.0809 -62.0172 178.3602 -61.9618 176.9401 57.3175 -176.1008 62.8011 -56.8215 179.6554 -2.2934 -1.0374 177.0139 -179.4854 1.2691 1.2087 -178.0368 179.7814 0.2441 1.7674 -177.7699 -0.5162 -179.7083 178.7353 -0.4568 0.0146 -179.1685 179.6221 0.4391 -179.3339 -0.1396 -0.3008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999381 0.000000 6.147424 2.373587 0.000000 2.475283 5.793535 6.454490 0.000000 1.446347 5.004585 5.647811 1.566992 0.000000 2.917995 7.135044 7.939878 1.553773 2.538246 0.000000 3.811288 6.318757 6.454699 1.534192 2.533255 2.538095 0.000000 2.948632 5.278785 6.302664 1.536601 2.538372 2.505570 2.512256 0.000000 2.346502 3.711157 4.135395 2.587889 1.513236 3.918669 3.079723 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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 1.13229 0.85949 0.93994 0.91973 1.09509 1.10835 1.25592 0.32351 0.35058 0.47467 1.13234 0.85931 0.95029 0.89822 0.96463 1.14624 1.32218 0.15665 0.36664 0.45740 1.13234 0.85931 0.94999 0.89759 1.04644 1.06102 1.32619 0.25964 0.25563 0.46366 1.17438 0.81401 0.72886 0.46700 0.85142 0.86844 0.85260 -0.02148 -0.05479 -0.03299 1.17442 0.81387 0.73701 0.65693 0.91460 0.78473 0.85634 0.12181 0.11869 0.11709 1.17430 0.81416 0.72235 0.63631 0.87261 0.88099 0.90287 0.10652 0.11952 0.18190 1.17421 0.81424 0.72319 0.71814 0.93431 0.88746 0.90707 0.25844 0.15646 0.22213 1.17421 0.81423 0.72326 0.71070 0.92632 0.89478 0.90597 0.21553 0.17819 0.20903 1.17433 0.81389 0.75171 0.39824 0.89396 0.92052 0.79575 -0.17082 -0.28190 0.20921 1.17419 0.81434 0.72329 0.69079 0.91549 0.90115 0.91167 0.21578 0.18148 0.21308 1.17427 0.81400 0.74465 0.55294 0.89994 0.95832 0.79846 0.03380 0.24869 0.21213 1.17432 0.81405 0.74623 0.55018 0.91263 0.93141 0.79430 0.13562 0.13421 0.25391 1.17434 0.81386 0.77108 0.31409 0.89170 0.82980 0.85965 -0.04798 0.00747 0.21381 1.17435 0.81392 0.77320 0.30805 0.76009 0.96522 0.85490 -0.01858 0.01559 0.20019 1.17428 0.81413 0.74495 0.52656 0.91250 0.93481 0.80807 0.05542 0.14085 0.24914 1.17458 0.81396 0.77881 0.60708 0.82188 0.67010 1.02160 0.06101 0.05552 0.21474 0.51642 0.25936 0.51330 0.26363 0.51864 0.30677 0.51450 0.26630 0.51710 0.26824 0.51369 0.23510 0.51285 0.26804 0.51371 0.24844 0.51553 0.27051 0.51505 0.25200 0.51708 0.25044 0.51374 0.26365 0.50658 0.20093 0.51953 0.23994 0.49265 0.17849 0.51512 0.23160 0.51765 0.24710 0.51746 0.24628 1.8047 0.4670 1.0245 2.1271 -80.5300 -96.1222 -99.5592 2.1490 -1.6021 -1.4207 11.5404 -4.0518 -7.4887 2.1490 -1.6021 -1.4207 -71.0015 11.7491 -1.6035 -6.5691 -33.7611 -7.0366 -17.0090 -3.0671 -4.7270 5.2604 -4164.2919 -745.0054 -494.0653 77.8606 -15.2408 -81.6460 -6.3080 5.8154 -20.3040 -904.9564 -799.7783 -218.7120 -6.3113 -11.4482 -8.9789 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 0 204.13729999999993 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120151 0.000000 6.271172 2.405120 0.000000 2.520335 5.865190 6.560132 0.000000 1.477848 5.071049 5.730256 1.580797 0.000000 2.941765 7.215070 8.058017 1.568153 2.572480 0.000000 3.867345 6.426699 6.599118 1.550423 2.557086 2.549690 0.000000 3.056712 5.352649 6.410386 1.549350 2.576511 2.519371 2.530716 0.000000 2.399835 3.768761 4.207016 2.622257 1.524172 3.966957 3.139990 3.083869 0.000000 3.473697 8.125305 8.734500 2.655890 3.091828 1.547105 3.191318 3.957187 4.562981 0.000000 2.753024 2.521997 3.652028 3.475268 2.553828 4.777967 4.225711 3.325476 1.426106 5.607549 0.000000 3.664667 4.180926 3.762944 3.464528 2.548587 4.835664 3.354804 4.109468 1.417085 5.189026 2.463038 0.000000 4.110160 1.420546 2.327428 4.683659 3.811621 6.085897 5.154655 4.436471 2.407527 6.891568 1.393715 2.774165 0.000000 4.959795 2.323518 1.418716 5.198379 4.326960 6.679711 5.283222 5.195761 2.802962 7.318025 2.457093 2.399809 1.410526 0.000000 4.819717 3.646378 2.527323 4.731375 3.872093 6.181074 4.528345 5.095772 2.484325 6.607867 2.886688 1.422676 2.448885 1.395898 0.000000 6.364758 1.485999 1.488724 6.926643 6.119878 8.366747 7.234313 6.509365 4.670348 9.197469 3.681932 4.654703 2.316236 2.313616 3.683825 0.000000 2.125806 5.850099 6.192395 2.180073 1.111735 2.806040 2.713342 3.510333 2.147196 2.734967 3.400102 2.648415 4.518711 4.781086 4.051302 6.764901 0.000000 3.974742 7.881776 8.697462 2.169073 3.515127 1.108136 2.711072 2.737552 4.774507 2.168856 5.542936 5.556021 6.790668 7.353715 6.847902 9.008817 3.771954 0.000000 2.684002 7.168208 8.316338 2.198177 2.888624 1.110478 3.501594 2.659282 4.268714 2.186106 4.808187 5.360990 6.177156 6.972212 6.661733 8.441194 3.311073 1.760756 0.000000 4.692263 7.219496 7.442556 2.190418 3.524763 2.753929 1.106186 2.785607 4.162977 3.497860 5.117343 4.401493 6.027320 6.186653 5.484397 8.032976 3.719292 2.447930 3.718882 0.000000 4.148248 7.025220 6.973106 2.219396 2.795835 2.850763 1.106651 3.514264 3.473408 2.912218 4.762817 3.420744 5.669287 5.633979 4.662815 7.753206 2.487090 3.122885 3.895145 1.787497 0.000000 4.225471 5.774047 5.716569 2.202969 2.840920 3.521618 1.103788 2.764726 2.843482 4.219004 3.838509 2.784853 4.518313 4.477427 3.729726 6.429947 3.114672 3.713719 4.357453 1.786955 1.785583 0.000000 2.675441 5.161899 6.588685 2.198561 2.770710 2.817331 3.499685 1.105370 3.312643 4.243660 3.218937 4.568582 4.416211 5.417545 5.518418 6.472660 3.799296 3.198987 2.503871 3.821858 4.377179 3.760700 0.000000 3.548096 4.595838 5.532394 2.207487 2.896283 3.500221 2.741368 1.103945 2.827819 4.830215 2.875000 3.690785 3.727157 4.412065 4.431907 5.641779 3.859838 3.714750 3.725026 3.079858 3.772865 2.514276 1.787912 0.000000 4.009453 6.281580 7.312049 2.192809 3.538440 2.693644 2.825860 1.106438 4.138704 4.197766 4.399685 5.046935 5.436858 6.147717 6.013014 7.403447 4.348730 2.448241 2.866066 2.627962 3.846297 3.179560 1.792409 1.788298 0.000000 4.192737 8.458935 8.779677 2.939758 3.454003 2.208179 2.899848 4.356129 4.762153 1.104709 5.968996 5.099934 7.146440 7.372436 6.492972 9.402700 2.903412 2.541064 3.115849 3.141808 2.317437 3.920340 4.870204 5.090572 4.538141 0.000000 2.991948 7.810643 8.410783 2.980032 2.814039 2.224224 3.668058 4.335514 4.259193 1.106760 5.303066 4.887422 6.576162 6.999223 6.299442 8.871623 2.253201 3.114495 2.583990 4.232689 3.291226 4.553968 4.470097 5.126166 4.809488 1.782352 0.000000 4.249195 9.080206 9.800219 3.591732 4.106708 2.190498 4.153712 4.708873 5.608437 1.105529 6.572628 6.287775 7.893717 8.385979 7.706868 10.207491 3.787884 2.489598 2.506125 4.264895 3.897578 5.221590 4.887183 5.676091 4.783043 1.781154 1.779032 0.000000 2.435813 2.844786 4.507337 3.552195 2.765382 4.629909 4.620137 3.151879 2.191591 5.582662 1.091269 3.453329 2.180938 3.453724 3.977438 4.231737 3.742659 5.395319 4.413445 5.411212 5.242174 4.422082 2.690355 2.915466 4.194097 6.125751 5.292627 6.435345 0.000000 4.025991 5.275322 4.678668 3.512504 2.742599 4.713709 3.084555 4.480957 2.175391 4.794431 3.451741 1.095770 3.869729 3.392306 2.171555 5.689467 2.428445 5.396310 5.405641 4.126124 2.813068 2.662486 5.066706 4.223488 5.309301 4.508042 4.514318 5.891380 4.354123 0.000000 0.989886 6.092245 7.247836 2.686043 2.024346 2.534802 4.076251 3.371583 3.267424 2.873198 3.730790 4.440632 5.096692 5.919352 5.685184 7.352826 2.373502 3.593221 2.107216 4.779107 4.258800 4.656843 2.969965 4.095017 4.142684 3.761077 2.368549 3.477961 3.349771 4.623489 0.000000 5.788306 4.499173 2.842224 5.541773 4.751326 6.961238 5.094792 6.003923 3.478444 7.259976 3.979350 2.203352 3.444918 2.176393 1.092742 4.229348 4.755845 7.581626 7.539628 6.002763 5.081708 4.247734 6.517328 5.327564 6.854547 7.004450 6.960095 8.363834 5.069942 2.522104 6.606378 0.000000 7.087825 2.120625 2.121672 7.400086 6.789047 8.869737 7.632821 6.805916 5.365855 9.815304 4.358525 5.353720 3.052315 3.049427 4.362580 1.103883 7.503907 9.407863 8.952932 8.323263 8.245566 6.767038 6.810868 5.849651 7.591108 10.000028 9.589203 10.817734 4.838853 6.373101 8.065025 4.834943 0.000000 6.865086 2.121329 2.121848 7.723857 6.764811 9.107081 8.109733 7.378069 5.342397 9.855981 4.339082 5.324179 3.040256 3.037049 4.338729 1.104259 7.347000 9.822779 9.123199 8.963440 8.560365 7.351855 7.248487 6.580788 8.318501 10.100515 9.429018 10.852033 4.807796 6.333865 7.844129 4.806408 1.839632 0.000000 1.2788713 0.2656819 0.2514732 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8012 LenP2D= 26659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.527449214000 -730.599655304809 -0.072206090809 -730.826066318583 -0.226411013774 -730.837737850060 -0.011671531477 -730.864370095216 -0.026632245156 -730.865608286544 -0.001238191329 -730.865662839221 -0.000054552677 -730.865675155895 -0.000012316674 -730.865677176602 -0.000002020707 -730.865662183838 0.000014992763 -730.865662664503 -0.000000480665 -730.865662574683 0.000000089820 -730.865662737934 -0.000000163251 -730.865662746016 -0.000000008082 -730.865662746473 -0.000000000457 -730.865662746528 -0.000000000055 -730.865662746553 -0.000000000025 -730.865662747 17 7.279872546703e+02 -3.993783555336e+03 1.390637884718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10026377e-01 1.83742615e-01 4.03066998e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002838282 -0.016956022 -0.011463857 -0.002967278 -0.016685522 -0.000868737 -0.013228300 0.010964834 0.003194162 0.000811567 0.000027454 0.001365760 0.000990372 0.003563169 -0.003900652 0.000421881 -0.002771869 0.002737810 -0.000515618 0.001360742 0.003862818 -0.005924826 -0.001655334 0.001100165 0.009344157 -0.001266061 -0.003412533 0.005545071 0.003063345 -0.002639425 0.006199413 -0.003422942 -0.001105809 -0.000644185 0.009555732 0.000504220 -0.001612489 0.019495222 0.002602140 0.008615615 -0.016106641 -0.002605755 0.003048930 0.007147262 0.000411995 -0.005927008 -0.002512687 0.000695403 -0.003012115 0.003524037 0.008391000 -0.001040227 -0.000497850 0.000160377 0.002976983 -0.001702523 0.002029638 0.005219494 -0.001502530 0.004852105 0.001287540 0.006100118 -0.004104964 -0.004143051 0.000020946 0.000408266 0.000887814 -0.004643896 -0.003345993 -0.004071916 0.001553504 0.001856777 0.006520473 0.000024706 0.005093796 0.000451622 0.003947815 0.002644316 -0.001941448 0.001159320 -0.005236894 0.005203461 -0.001637174 -0.001775244 -0.000391876 0.000352548 -0.000638728 0.003319205 0.002235438 -0.001154004 0.004816927 -0.001267135 -0.002199451 -0.002483823 0.004264930 0.000585794 -0.007577299 -0.002829840 0.000434098 -0.007340783 -0.002903097 0.001521406 0.019495222 0.005329475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.873999657488 -730.874011166575 -0.000011509087 -730.874011153108 0.000000013467 -730.874011187933 -0.000000034825 -730.874011189566 -0.000000001633 -730.874011190468 -0.000000000902 -730.874011190487 -0.000000000020 -730.874011190507 -0.000000000020 -730.874011191 8 7.272693430285e+02 -3.963337481574e+03 1.375890538820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 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2S 32 H 1S 2S 33 H 1S 2S 34 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 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 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 1.13235 0.85944 0.94301 0.93118 1.08214 1.13787 1.21600 0.31839 0.39888 0.44297 1.13241 0.85926 0.95365 0.90955 0.94974 1.13165 1.32433 0.16944 0.37376 0.46679 1.13241 0.85926 0.95358 0.90903 1.03139 1.04772 1.32663 0.27049 0.26556 0.47150 1.17443 0.81401 0.72810 0.48170 0.84333 0.86020 0.84517 -0.00457 -0.06658 -0.02616 1.17446 0.81387 0.73427 0.68016 0.90412 0.79959 0.83430 0.11986 0.13472 0.10612 1.17432 0.81419 0.72125 0.64381 0.86338 0.88675 0.89555 0.11488 0.15000 0.17384 1.17425 0.81426 0.72235 0.72067 0.92808 0.88116 0.89843 0.25123 0.15850 0.21515 1.17424 0.81425 0.72273 0.71844 0.91955 0.88899 0.90016 0.20742 0.18065 0.20963 1.17436 0.81393 0.75144 0.41275 0.88947 0.91153 0.78952 -0.17417 -0.28337 0.20910 1.17424 0.81436 0.72201 0.70115 0.90809 0.90190 0.89635 0.20980 0.19981 0.20644 1.17430 0.81401 0.74528 0.56577 0.89211 0.95553 0.79383 0.05038 0.24216 0.21874 1.17436 0.81407 0.74674 0.56084 0.90663 0.92385 0.78809 0.13414 0.13248 0.25899 1.17438 0.81388 0.76974 0.33170 0.88535 0.82223 0.85617 -0.04812 -0.00721 0.21533 1.17438 0.81394 0.77124 0.33122 0.75082 0.96188 0.85108 -0.01667 0.00119 0.20343 1.17432 0.81414 0.74570 0.53698 0.90536 0.92801 0.80194 0.05413 0.13550 0.25111 1.17462 0.81399 0.77715 0.61839 0.81319 0.66351 1.01469 0.06396 0.05578 0.20743 0.51798 0.26464 0.51378 0.26871 0.51471 0.28091 0.51034 0.27633 0.51199 0.28487 0.51116 0.24247 0.50937 0.26564 0.51106 0.25760 0.51081 0.28428 0.51156 0.26015 0.51403 0.26318 0.51000 0.26740 0.50719 0.20663 0.51619 0.25016 0.48923 0.16823 0.51163 0.23984 0.51494 0.25101 0.51478 0.25067 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.462248 -0.270587 -0.267567 0.350380 -0.301469 -0.437999 -0.764084 -0.736078 0.505429 -0.734132 -0.452113 -0.440175 0.186554 0.157480 -0.347192 -0.202723 0.217379 0.217515 0.204384 0.213330 0.203138 0.246367 0.224992 0.231336 0.204909 0.228292 0.222789 0.222603 0.286179 0.233643 0.342544 0.248529 0.234048 0.234550 0.00000 7.34163781e-01 2.81485732e-01 2.86761429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8661 0.7155 0.7289 2.1273 -80.0227 -96.7500 -99.2018 3.0635 -2.3409 -1.4426 11.9688 -4.7585 -7.2102 3.0635 -2.3409 -1.4426 -69.5633 13.9699 -5.2814 -8.7385 -35.1420 -9.8868 -12.5415 -4.3062 -4.5137 5.0293 -4258.7495 -746.4055 -517.9169 103.4709 -26.1371 -75.0485 -8.5028 -3.3263 -14.4593 -930.2501 -823.8405 -225.8632 -6.3745 -10.9753 -10.8901 0 -730.8740112 4.643E-9 2.473E-5 8.898488,-3.5378501,-5.3606379,2.2776725,-1.7403776,-1.0725503 C01 [X(C13H18O3)] 0.7341638 0.2814857 0.2867614 @ 0.000003420 0.000063909 0.000015531 -0.000038993 -0.000049570 0.000015720 -0.000073430 -0.000013376 0.000026063 -0.000011977 -0.000033645 -0.000055169 -0.000050846 -0.000026198 0.000011768 -0.000032077 -0.000007281 0.000013748 0.000029852 0.000009171 0.000048218 0.000011235 -0.000020854 0.000028756 0.000003883 -0.000009667 0.000014975 0.000011855 0.000026702 -0.000022469 -0.000001654 -0.000004087 -0.000017589 -0.000026647 0.000001103 -0.000010671 0.000015024 0.000100700 0.000004998 0.000094461 -0.000055480 -0.000014922 0.000006134 0.000007088 0.000002419 0.000015592 0.000029584 0.000005956 0.000011023 -0.000006308 -0.000018166 0.000009999 0.000006006 -0.000006159 -0.000006899 -0.000005178 0.000001673 -0.000010641 0.000012922 -0.000027686 -0.000004349 -0.000007805 -0.000005392 0.000018339 -0.000006777 -0.000010525 0.000009388 0.000018916 0.000002374 0.000033338 -0.000006977 -0.000005733 -0.000012666 0.000000157 -0.000019162 -0.000006107 -0.000020740 0.000001226 0.000000557 0.000001634 0.000018377 -0.000023433 -0.000002651 -0.000004438 -0.000001324 0.000011310 -0.000000567 -0.000013261 -0.000009088 0.000005865 0.000010836 0.000001770 -0.000008020 0.000004001 -0.000013264 0.000007894 0.000013370 0.000002660 0.000003747 0.000011995 0.000005313 -0.000002639 204.13729999999993 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000225864 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4155.inp" -scrdir="/scratch/" chk=000225864-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 000225864 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000202 0.000066 0.095569 0.028537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.552110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.3035530349 196 456 196 60 60 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 34 34 34 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 0 204.13729999999993 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120151 0.000000 6.271172 2.405120 0.000000 2.520335 5.865191 6.560132 0.000000 1.477849 5.071049 5.730255 1.580797 0.000000 2.941765 7.215071 8.058017 1.568153 2.572480 0.000000 3.867345 6.426700 6.599119 1.550423 2.557087 2.549690 0.000000 3.056713 5.352649 6.410386 1.549350 2.576511 2.519372 2.530716 0.000000 2.399834 3.768762 4.207017 2.622257 1.524171 3.966956 3.139991 3.083868 0.000000 3.473697 8.125305 8.734500 2.655890 3.091828 1.547105 3.191318 3.957187 4.562980 0.000000 2.753025 2.521997 3.652028 3.475269 2.553828 4.777968 4.225712 3.325477 1.426106 5.607549 0.000000 3.664667 4.180926 3.762944 3.464529 2.548586 4.835664 3.354805 4.109468 1.417085 5.189025 2.463038 0.000000 4.110160 1.420546 2.327428 4.683659 3.811620 6.085898 5.154656 4.436471 2.407527 6.891568 1.393714 2.774165 0.000000 4.959796 2.323518 1.418716 5.198380 4.326960 6.679712 5.283222 5.195761 2.802963 7.318025 2.457093 2.399809 1.410526 0.000000 4.819718 3.646378 2.527323 4.731376 3.872093 6.181074 4.528345 5.095772 2.484325 6.607867 2.886688 1.422676 2.448886 1.395898 0.000000 6.364758 1.485999 1.488724 6.926643 6.119878 8.366747 7.234313 6.509365 4.670349 9.197469 3.681932 4.654703 2.316236 2.313616 3.683826 0.000000 2.125807 5.850100 6.192396 2.180073 1.111735 2.806040 2.713343 3.510334 2.147196 2.734966 3.400103 2.648416 4.518711 4.781086 4.051302 6.764902 0.000000 3.974743 7.881777 8.697463 2.169073 3.515128 1.108136 2.711072 2.737553 4.774507 2.168857 5.542937 5.556022 6.790669 7.353716 6.847902 9.008818 3.771955 0.000000 2.684002 7.168208 8.316339 2.198177 2.888625 1.110479 3.501594 2.659282 4.268714 2.186106 4.808187 5.360990 6.177156 6.972212 6.661734 8.441194 3.311073 1.760757 0.000000 4.692263 7.219496 7.442556 2.190417 3.524762 2.753929 1.106185 2.785607 4.162976 3.497860 5.117343 4.401494 6.027320 6.186653 5.484397 8.032976 3.719291 2.447930 3.718882 0.000000 4.148249 7.025220 6.973105 2.219396 2.795836 2.850763 1.106652 3.514265 3.473407 2.912218 4.762817 3.420744 5.669286 5.633978 4.662814 7.753205 2.487089 3.122886 3.895146 1.787497 0.000000 4.225470 5.774047 5.716570 2.202968 2.840920 3.521618 1.103787 2.764725 2.843482 4.219003 3.838509 2.784854 4.518313 4.477428 3.729727 6.429947 3.114672 3.713719 4.357453 1.786955 1.785582 0.000000 2.675441 5.161900 6.588686 2.198561 2.770710 2.817332 3.499685 1.105370 3.312643 4.243659 3.218937 4.568582 4.416212 5.417546 5.518419 6.472660 3.799296 3.198987 2.503871 3.821858 4.377180 3.760700 0.000000 3.548097 4.595838 5.532394 2.207487 2.896283 3.500222 2.741368 1.103945 2.827818 4.830216 2.875000 3.690785 3.727157 4.412065 4.431907 5.641779 3.859839 3.714751 3.725026 3.079858 3.772865 2.514276 1.787913 0.000000 4.009453 6.281580 7.312049 2.192808 3.538440 2.693644 2.825860 1.106438 4.138703 4.197765 4.399685 5.046935 5.436858 6.147717 6.013014 7.403447 4.348730 2.448241 2.866066 2.627962 3.846297 3.179560 1.792409 1.788298 0.000000 4.192737 8.458935 8.779676 2.939758 3.454003 2.208179 2.899848 4.356129 4.762152 1.104709 5.968997 5.099934 7.146439 7.372435 6.492972 9.402700 2.903411 2.541064 3.115849 3.141807 2.317437 3.920339 4.870204 5.090573 4.538140 0.000000 2.991948 7.810643 8.410783 2.980032 2.814040 2.224224 3.668059 4.335514 4.259192 1.106760 5.303067 4.887422 6.576162 6.999223 6.299442 8.871623 2.253200 3.114495 2.583990 4.232688 3.291227 4.553967 4.470097 5.126167 4.809488 1.782352 0.000000 4.249195 9.080206 9.800219 3.591731 4.106708 2.190497 4.153712 4.708873 5.608436 1.105529 6.572628 6.287775 7.893717 8.385979 7.706868 10.207491 3.787884 2.489598 2.506125 4.264894 3.897578 5.221590 4.887183 5.676091 4.783042 1.781154 1.779032 0.000000 2.435813 2.844785 4.507337 3.552196 2.765382 4.629910 4.620137 3.151880 2.191591 5.582662 1.091268 3.453328 2.180938 3.453724 3.977438 4.231737 3.742660 5.395320 4.413445 5.411213 5.242174 4.422082 2.690356 2.915466 4.194097 6.125751 5.292627 6.435345 0.000000 4.025991 5.275321 4.678668 3.512504 2.742599 4.713709 3.084556 4.480957 2.175391 4.794431 3.451741 1.095770 3.869728 3.392306 2.171554 5.689467 2.428444 5.396310 5.405641 4.126123 2.813067 2.662486 5.066706 4.223488 5.309301 4.508042 4.514317 5.891379 4.354122 0.000000 0.989886 6.092246 7.247836 2.686044 2.024347 2.534802 4.076252 3.371584 3.267424 2.873198 3.730791 4.440632 5.096693 5.919352 5.685185 7.352826 2.373503 3.593222 2.107215 4.779107 4.258800 4.656843 2.969966 4.095018 4.142684 3.761077 2.368549 3.477960 3.349772 4.623489 0.000000 5.788306 4.499173 2.842225 5.541773 4.751326 6.961238 5.094792 6.003923 3.478444 7.259975 3.979350 2.203352 3.444918 2.176393 1.092741 4.229349 4.755844 7.581626 7.539627 6.002763 5.081707 4.247734 6.517328 5.327564 6.854547 7.004449 6.960094 8.363833 5.069941 2.522103 6.606378 0.000000 7.087826 2.120625 2.121672 7.400087 6.789047 8.869738 7.632822 6.805917 5.365856 9.815304 4.358525 5.353720 3.052315 3.049427 4.362581 1.103883 7.503908 9.407864 8.952933 8.323264 8.245566 6.767039 6.810869 5.849651 7.591108 10.000028 9.589204 10.817734 4.838853 6.373101 8.065026 4.834944 0.000000 6.865085 2.121329 2.121848 7.723857 6.764811 9.107081 8.109734 7.378068 5.342397 9.855981 4.339082 5.324178 3.040256 3.037048 4.338729 1.104259 7.347000 9.822779 9.123198 8.963440 8.560365 7.351855 7.248487 6.580788 8.318500 10.100514 9.429017 10.852032 4.807795 6.333865 7.844129 4.806408 1.839632 0.000000 C13H18O3 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 0 204.13729999999993 AuxInfo=1/0/N:10,7,8,6,12,15,11,16,9,14,13,5,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:34OOOCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s6;s9;s9;s2s11;s3s13;s12s14;s2s3;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s1;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2788711 0.2656819 0.2514732 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= 8778 NPrTT= 44346 LenC2= 8012 LenP2D= 26659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.556885629492 -730.624671747804 -0.067786118312 -730.838677794525 -0.214006046722 -730.850916743047 -0.012238948522 -730.872480011206 -0.021563268159 -730.873854112261 -0.001374101055 -730.873915124938 -0.000061012678 -730.873924881234 -0.000009756295 -730.873926863185 -0.000001981952 -730.873858459929 0.000068403256 -730.873858824529 -0.000000364599 -730.873858772457 0.000000052072 -730.873858895628 -0.000000123171 -730.873858905243 -0.000000009615 -730.873858905545 -0.000000000302 -730.873858905569 -0.000000000024 -730.873858905591 -0.000000000022 -730.873858906 17 7.272701137130e+02 -3.963338077869e+03 1.375890552215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 3.15D+02 1.10D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.10D+02 2.33D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 7.04D-01 1.08D-01. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 4.85D-04 2.14D-03. 58 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 4.94D-08 2.52D-05. 6 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.67D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 4.83D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.382 4.539 138.745 -9.008 -2.807 101.875 333.399 8.013 285.076 -23.279 -5.265 162.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025.100S Sat Dec 9 09:06:16 2017 -18.80609 -18.80488 -18.75731 -10.01353 -9.96413 -9.96339 -9.95145 -9.91531 -9.91137 -9.91096 -9.90441 -9.90355 -9.89979 -9.89243 -9.88209 -9.87468 -1.02239 -0.93930 -0.92610 -0.78406 -0.74543 -0.70046 -0.68295 -0.66684 -0.63113 -0.61376 -0.59414 -0.56647 -0.55919 -0.54275 -0.49120 -0.46502 -0.46173 -0.45637 -0.43877 -0.43482 -0.41959 -0.40154 -0.39422 -0.38665 -0.37717 -0.36247 -0.35580 -0.35181 -0.34144 -0.33755 -0.33332 -0.31886 -0.31544 -0.31207 -0.30936 -0.30513 -0.30141 -0.28517 -0.27515 -0.26926 -0.26556 -0.21734 -0.21340 -0.17765 -0.03284 -0.02570 0.03001 0.03509 0.05570 0.07243 0.08740 0.09209 0.10207 0.10269 0.10432 0.11179 0.12286 0.12781 0.13369 0.14455 0.14574 0.15469 0.15561 0.16162 0.16906 0.18137 0.18188 0.18514 0.18773 0.19284 0.20294 0.20429 0.21490 0.21527 0.22615 0.23096 0.24003 0.24789 0.24933 0.26853 0.27506 0.27563 0.28913 0.29307 0.30387 0.31151 0.32059 0.33583 0.34525 0.34920 0.35812 0.36367 0.36638 0.36990 0.38315 0.38891 0.39456 0.40455 0.41242 0.41814 0.42558 0.43397 0.44689 0.45456 0.46597 0.47969 0.48818 0.49481 0.50397 0.53269 0.54428 0.55978 0.56794 0.58871 0.61784 0.62337 0.63946 0.64608 0.66707 0.67405 0.72514 0.75668 0.76141 0.78345 0.81177 0.82240 0.82862 0.83341 0.83914 0.87249 0.89069 0.92961 0.93402 0.96200 0.96604 0.97877 0.99261 1.01593 1.02163 1.03990 1.05702 1.06333 1.07351 1.08074 1.09113 1.11657 1.13196 1.15262 1.16032 1.18825 1.19269 1.19928 1.21386 1.22717 1.24191 1.31011 1.33125 1.37693 1.38323 1.41396 1.46742 1.73600 1.75181 1.76755 22.30889 22.45813 22.49501 22.55475 22.57421 22.59792 22.63046 22.65670 22.66193 22.68139 22.69777 22.72088 22.79213 41.53378 41.53575 41.55187 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 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.462508 -0.270539 -0.267526 0.350188 -0.300468 -0.437835 -0.764084 -0.736023 0.505586 -0.734122 -0.452261 -0.440289 0.186588 0.157445 -0.347237 -0.202851 0.217158 0.217473 0.204307 0.213346 0.203144 0.246337 0.224912 0.231250 0.204897 0.228289 0.222752 0.222589 0.286098 0.233665 0.342539 0.248525 0.234092 0.234567 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 C C C C C C C C C C C C C -0.119969 -0.270539 -0.267526 0.350188 -0.083311 -0.016056 -0.101256 -0.074965 0.505586 -0.060492 -0.166163 -0.206624 0.186588 0.157445 -0.098712 0.265807 0.00000 7.36984433e-01 3.05975177e-01 2.52515062e-01 2.07382130e+02 4.53905161e+00 1.38744621e+02 -9.00769388e+00 -2.80693521e+00 1.01875008e+02 -49.6232 -32.2401 -10.4574 -5.9833 -0.0002 0.0002 0.0005 31.9211 53.7307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.3178 31.7554 53.3962 60.9367 86.3958 172.9940 177.7048 188.2532 193.4194 219.5395 223.4104 238.7498 251.5263 263.1025 311.2377 319.8992 349.0914 360.4565 406.6186 422.2391 446.3745 464.6953 514.9904 566.6150 602.5267 621.9789 678.9645 714.2465 738.1355 755.3270 773.4566 785.7199 814.5169 841.1438 856.0920 892.1609 917.6656 921.1866 928.9562 936.2790 975.5429 980.3334 996.3720 1015.5086 1039.8462 1054.5982 1057.3171 1067.0770 1119.2226 1122.6044 1143.3870 1167.0510 1202.9580 1207.9820 1222.5592 1252.1439 1263.2465 1279.8036 1298.2204 1331.9718 1358.8073 1368.5173 1375.3173 1393.0773 1397.6279 1406.9828 1439.8552 1456.1501 1469.9969 1474.6806 1476.5372 1477.4358 1481.6401 1487.6031 1488.8301 1494.6402 1610.3566 1630.3813 2947.3765 2958.8774 2972.6023 2976.0368 2978.2885 3007.6947 3011.3897 3061.1461 3061.9579 3069.5503 3076.3469 3080.4260 3083.7838 3084.9369 3136.8333 3179.4574 3195.5953 3573.6539 2.3550 3.6743 4.1013 4.7248 1.8693 3.6537 3.4610 1.3417 1.8947 1.4050 5.5528 1.1367 1.4188 2.1718 5.9534 2.6051 2.4482 3.2195 3.0466 3.7382 3.1087 3.0577 3.6503 4.9943 5.8381 5.3100 9.4974 4.6704 2.5215 3.2023 1.7297 3.6697 1.4494 7.4500 2.3678 1.4612 2.4353 2.5319 1.4042 1.4528 2.6272 5.2357 1.7202 1.5963 1.5291 3.0797 2.3128 1.4564 1.0396 1.5659 1.4167 1.9323 1.8041 1.8182 3.0242 2.3633 1.5250 1.2463 1.3915 1.5061 1.7371 1.4340 1.2108 1.2164 1.2397 2.4891 4.7814 1.0588 1.0695 1.0549 1.1297 2.0187 1.0668 1.0657 1.2347 1.0620 7.9603 8.2916 1.0830 1.0630 1.0360 1.0376 1.0368 1.0534 1.0970 1.0982 1.0986 1.0987 1.0993 1.0989 1.1188 1.0989 1.0895 1.0954 1.0930 1.0654 0.0034 0.0022 0.0069 0.0103 0.0082 0.0644 0.0644 0.0280 0.0418 0.0399 0.1633 0.0382 0.0529 0.0886 0.3398 0.1571 0.1758 0.2465 0.2968 0.3927 0.3649 0.3890 0.5704 0.9447 1.2487 1.2103 2.5796 1.4038 0.8094 1.0764 0.6097 1.3348 0.5666 3.1056 1.0224 0.6853 1.2083 1.2659 0.7140 0.7503 1.4731 2.9646 1.0062 0.9699 0.9741 2.0180 1.5233 0.9771 0.7673 1.1627 1.0913 1.5506 1.5382 1.5632 2.6632 2.1831 1.4338 1.2027 1.3818 1.5743 1.8897 1.5823 1.3493 1.3908 1.4268 2.9031 5.8404 1.3227 1.3617 1.3517 1.4511 2.5963 1.3798 1.3895 1.6125 1.3979 12.1625 12.9857 5.5431 5.4833 5.3939 5.4144 5.4186 5.6142 5.8612 6.0634 6.0687 6.0994 6.1294 6.1438 6.2685 6.1616 6.3164 6.5241 6.5764 8.0166 13.7380 0.4370 0.1911 0.0773 0.2261 3.7379 0.4305 0.5810 0.5618 2.0461 0.1841 0.4050 120.1190 9.8393 1.0075 1.9670 8.5246 0.8776 7.1197 4.5489 0.5098 4.0185 7.8819 9.3895 7.1939 5.3536 1.3287 0.3482 5.3623 24.3548 20.7779 5.2427 39.2827 29.6057 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