Gaussian 09 GINC-KIMIK2068 CBGUSER 000183929 EM64L-G09RevD.01 14-Oct-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 300.1782999999998 0 1 AuxInfo=1/0/N:18,17,10,15,19,20,16,21,11,22,8,12,9,23,13,14,7,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,19.1,21.1/rA:47OOOO1OO1CCCCC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s7;s9;;s3s12;s2s4s13;s12;s11;s12;s15;s16;s19;s20;s21;s5s6s22;s8;s8;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31541.inp" -scrdir="/scratch/" chk=000183929.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 000183929 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 7 8 9 14 13 42 14 23 47 23 8 9 10 24 25 11 26 27 28 29 16 30 13 15 17 31 14 32 18 33 34 19 35 36 37 38 39 40 41 20 43 21 44 22 45 23 46 1.4654 1.4659 1.469 1.3747 1.4171 0.9895 1.2067 1.38 0.9943 1.2117 1.5087 1.5326 1.4978 1.0864 1.091 1.4987 1.1208 1.0992 1.0982 1.101 1.3398 1.093 1.5494 1.5415 1.5292 1.1201 1.5367 1.1203 1.5253 1.1104 1.1082 1.4621 1.0986 1.0991 1.0969 1.0966 1.0959 1.0973 1.0965 1.3456 1.095 1.4604 1.0944 1.3438 1.0999 1.4678 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 13 23 1 1 8 8 9 1 1 7 7 24 2 2 2 7 7 11 7 7 7 27 27 28 9 9 16 13 13 13 15 15 17 3 3 3 12 12 14 2 2 4 12 12 12 18 18 33 11 11 19 12 12 12 36 36 37 15 15 15 39 39 40 16 16 20 19 19 21 20 20 22 21 21 23 5 5 6 2 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 42 47 9 10 9 10 10 24 25 24 25 25 7 11 26 11 26 26 27 28 29 28 29 29 16 30 30 15 17 31 17 31 31 12 14 32 14 32 32 4 13 13 18 33 34 33 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 43 43 21 44 44 22 45 45 23 46 46 6 22 22 118.0603 110.8994 112.3083 111.8189 116.2971 117.782 121.391 116.6132 114.2724 114.6966 120.8847 120.5753 114.5481 107.3197 104.2896 108.2337 114.3413 110.9617 111.2324 110.8597 112.2014 111.1585 108.2922 107.4376 106.6699 122.0725 114.4032 123.5198 109.3942 111.4648 107.5508 110.8086 108.8477 108.6811 113.6892 108.0173 102.7738 110.0693 111.508 110.5378 122.5289 108.3522 129.1178 112.6573 109.3994 109.4209 109.9617 109.462 105.7016 122.6004 120.784 116.615 112.0855 111.1233 112.0973 106.971 107.409 106.8501 111.9647 110.8794 112.0162 107.1917 107.6109 106.9062 122.4203 116.248 121.3317 122.218 121.3686 116.4135 122.7583 116.8481 120.3936 120.8654 123.6872 115.4474 119.2457 110.0723 130.682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 9 9 42 42 42 47 47 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 7 7 26 26 9 9 30 30 15 15 15 17 17 17 31 31 31 13 13 13 17 17 17 31 31 31 13 13 13 15 15 15 31 31 31 3 3 12 12 32 32 12 12 12 33 33 33 34 34 34 11 11 35 35 16 16 43 43 19 19 44 44 20 20 45 45 21 21 46 46 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 14 14 13 13 13 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 11 26 4 13 12 14 32 6 22 24 25 24 25 2 11 26 2 11 26 2 11 26 27 28 29 27 28 29 27 28 29 16 30 16 30 16 30 19 35 19 35 3 14 32 3 14 32 3 14 32 18 33 34 18 33 34 18 33 34 36 37 38 36 37 38 36 37 38 2 4 2 4 2 4 39 40 41 39 40 41 39 40 41 20 43 20 43 21 44 21 44 22 45 22 45 23 46 23 46 5 6 5 6 86.4436 -151.8909 -33.3765 -1.0181 179.3172 58.3818 -64.0815 179.0453 0.1006 -179.9472 158.4821 2.1818 2.3304 -153.9698 -159.2479 85.6113 -41.1845 -93.7929 151.0663 24.2705 63.4989 -51.642 -178.4377 167.3707 46.1529 -73.1998 99.1279 -22.0898 -141.4425 -57.2876 -178.5053 62.142 -172.5614 8.1945 -55.6633 125.0927 70.9925 -108.2516 -178.7583 1.526 0.4159 -179.2998 67.1145 -171.5605 -48.5065 -55.7811 65.5439 -171.402 -174.8155 -53.4905 69.5635 75.0054 -47.6242 -162.9891 -161.7097 75.6607 -39.7042 -42.2512 -164.8808 79.7543 -51.4165 -171.0502 69.4621 -173.4992 66.8671 -52.6206 66.9424 -52.6913 -172.179 -135.785 44.5794 99.5599 -80.0757 -24.0609 156.3034 59.6497 179.3157 -61.3458 -178.0368 -58.3707 60.9677 -62.3326 57.3334 176.6719 -177.7827 2.2453 1.9441 -178.0279 179.9123 -0.053 -0.1171 179.9176 -179.6876 0.2965 0.2793 -179.7366 179.924 -0.1056 -0.0595 179.9108 179.6448 -0.4103 -0.328 179.617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13137 LenP2D= 40339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.21D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00156 0.00293 0.00379 0.00398 0.00449 0.00564 0.00771 0.00807 0.01176 0.01192 0.01272 0.01292 0.01726 0.01955 0.02050 0.02054 0.02056 0.02065 0.02076 0.02220 0.02260 0.02813 0.02827 0.02907 0.02995 0.03434 0.03522 0.04268 0.04549 0.04628 0.04714 0.04862 0.04937 0.05150 0.05431 0.05449 0.05513 0.05583 0.05645 0.05837 0.05888 0.05916 0.05987 0.07889 0.08586 0.08655 0.12132 0.13041 0.14399 0.15779 0.15955 0.15968 0.15993 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16012 0.16017 0.16031 0.16033 0.16075 0.16084 0.16158 0.16660 0.16690 0.16782 0.17724 0.18267 0.18668 0.19467 0.20024 0.21365 0.21886 0.21988 0.22018 0.22050 0.22102 0.22699 0.23033 0.23736 0.24878 0.25123 0.25335 0.26513 0.27113 0.28038 0.28880 0.29086 0.29211 0.29976 0.30311 0.30986 0.31514 0.31845 0.31915 0.32422 0.32594 0.32700 0.32916 0.33309 0.33636 0.33699 0.33779 0.33855 0.33904 0.33947 0.34008 0.34070 0.34139 0.34155 0.34247 0.34261 0.34328 0.34480 0.34514 0.34698 0.35138 0.35551 0.36602 0.36786 0.36979 0.42993 0.48413 0.48900 0.49716 0.50458 0.56100 0.56438 0.57835 0.93286 0.99510 RFO step: Lambda=-2.74891963D-08. 1 2 0.00060608 0.00000031 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.87513 2.86099 2.85753 2.61920 2.75731 1.88241 2.37599 2.66475 1.88052 2.37940 2.83261 2.90472 2.86497 2.07244 2.07094 2.85103 2.09645 2.08871 2.08378 2.08504 2.58876 2.07660 2.95618 2.93189 2.92041 2.09825 2.88755 2.09036 2.91796 2.09138 2.09464 2.74239 2.07598 2.09182 2.08754 2.08796 2.09137 2.08837 2.08928 2.60851 2.08049 2.73253 2.07822 2.59886 2.07926 2.77807 2.06906 2.04002 1.88119 1.89501 1.93987 2.02055 2.05162 2.10709 2.05001 1.99293 2.00704 2.07127 2.08632 2.03039 1.89454 1.84595 1.86682 2.01422 1.89565 1.94025 1.92350 1.92445 1.94037 1.89698 1.88490 1.89251 2.17212 2.01095 2.09898 1.92115 1.93943 1.85747 1.93781 1.89482 1.91090 1.94276 1.90637 1.87861 1.94467 1.89928 1.89022 2.17114 1.95753 2.15447 2.00034 1.89040 1.88096 1.91689 1.90424 1.86614 2.14612 2.08374 2.05327 1.96144 1.92510 1.92593 1.87947 1.88536 1.88411 1.94444 1.93193 1.95269 1.88014 1.88411 1.86712 2.16360 2.04778 2.07180 2.14789 2.07897 2.05632 2.17208 2.06127 2.04984 2.10943 2.13083 2.04293 2.12153 1.93692 2.22473 1.54204 -2.56996 -0.50035 0.00943 -3.12194 1.92045 -0.23421 -2.28284 0.00082 -3.14129 2.74065 0.07025 0.01422 -2.65617 -2.86896 1.34660 -0.84513 -1.70963 2.50592 0.31419 1.03053 -1.03710 3.05436 2.83022 0.73598 -1.36358 1.62322 -0.47103 -2.57058 -1.10358 3.08537 0.98581 -2.78204 0.41099 -0.68761 2.50543 1.48100 -1.60915 -3.09773 0.03098 -0.01002 3.11869 1.07375 -3.07677 -0.99378 -1.08027 1.05240 3.13538 3.12381 -1.02671 1.05628 1.15644 -0.99029 -3.00340 -2.97178 1.16467 -0.84843 -0.87030 -3.01704 1.25305 -1.02521 -3.12265 1.08031 3.11352 1.01608 -1.06415 1.02159 -1.07585 3.12711 -2.97690 0.17479 1.15276 -1.97873 -0.93561 2.21609 0.97449 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0.00029 -0.00010 -0.00011 0.00002 0.00012 -0.00004 0.00000 0.00000 0.00000 -0.00013 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00009 -0.00001 0.00001 -0.00025 -0.00003 0.00000 0.00003 0.00012 0.00000 0.00006 -0.00002 0.00002 -0.00008 0.00003 -0.00012 -0.00010 0.00003 0.00007 0.00006 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00006 0.00002 -0.00005 0.00003 -0.00006 0.00001 0.00007 0.00006 -0.00009 0.00001 0.00011 0.00000 -0.00008 -0.00008 0.00001 0.00004 0.00001 0.00010 -0.00011 -0.00006 -0.00003 0.00003 0.00004 0.00000 0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00004 0.00004 -0.00001 -0.00006 -0.00004 -0.00001 0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00006 -0.00004 0.00004 -0.00005 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00050 -0.00052 -0.00055 0.00019 0.00032 -0.00085 -0.00082 -0.00082 -0.00001 0.00001 0.00029 0.00047 -0.00016 0.00003 -0.00018 -0.00007 -0.00024 -0.00039 -0.00028 -0.00045 0.00002 0.00013 -0.00004 -0.00002 0.00004 -0.00004 0.00010 0.00016 0.00008 -0.00031 -0.00025 -0.00034 0.00021 0.00015 0.00018 0.00012 0.00036 0.00030 -0.00003 0.00003 0.00003 0.00009 0.00032 0.00034 0.00035 0.00028 0.00030 0.00031 0.00022 0.00025 0.00025 0.00072 0.00073 0.00069 0.00072 0.00073 0.00070 0.00072 0.00073 0.00070 0.00012 0.00007 0.00012 0.00015 0.00011 0.00015 0.00021 0.00017 0.00021 0.00061 0.00074 0.00053 0.00065 0.00053 0.00066 0.00056 0.00054 0.00059 0.00052 0.00050 0.00055 0.00057 0.00055 0.00060 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00004 0.00003 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 2.87543 2.86091 2.85782 2.61910 2.75721 1.88242 2.37611 2.66471 1.88053 2.37940 2.83261 2.90459 2.86495 2.07245 2.07094 2.85103 2.09643 2.08873 2.08377 2.08503 2.58876 2.07660 2.95618 2.93194 2.92043 2.09826 2.88759 2.09037 2.91797 2.09138 2.09464 2.74236 2.07598 2.09181 2.08752 2.08797 2.09135 2.08837 2.08928 2.60853 2.08049 2.73251 2.07823 2.59887 2.07926 2.77808 2.06906 2.03993 1.88117 1.89502 1.93962 2.02052 2.05162 2.10712 2.05013 1.99292 2.00710 2.07126 2.08634 2.03032 1.89457 1.84584 1.86672 2.01424 1.89572 1.94032 1.92345 1.92445 1.94038 1.89696 1.88490 1.89257 2.17213 2.01090 2.09901 1.92109 1.93943 1.85754 1.93787 1.89473 1.91091 1.94287 1.90637 1.87853 1.94459 1.89929 1.89025 2.17114 1.95763 2.15437 2.00028 1.89038 1.88098 1.91693 1.90424 1.86616 2.14615 2.08369 2.05327 1.96142 1.92510 1.92596 1.87951 1.88535 1.88406 1.94440 1.93192 1.95272 1.88015 1.88409 1.86714 2.16358 2.04784 2.07176 2.14793 2.07893 2.05632 2.17207 2.06131 2.04981 2.10942 2.13085 2.04292 2.12155 1.93693 2.22471 1.54154 -2.57048 -0.50090 0.00962 -3.12163 1.91960 -0.23504 -2.28366 0.00081 -3.14128 2.74093 0.07073 0.01407 -2.65614 -2.86913 1.34653 -0.84537 -1.71002 2.50564 0.31374 1.03055 -1.03697 3.05432 2.83020 0.73602 -1.36362 1.62332 -0.47086 -2.57050 -1.10389 3.08511 0.98547 -2.78184 0.41114 -0.68743 2.50555 1.48136 -1.60885 -3.09776 0.03101 -0.00999 3.11878 1.07407 -3.07643 -0.99343 -1.07999 1.05270 3.13569 3.12403 -1.02647 1.05653 1.15716 -0.98957 -3.00270 -2.97106 1.16540 -0.84773 -0.86958 -3.01631 1.25374 -1.02509 -3.12258 1.08042 3.11367 1.01618 -1.06400 1.02181 -1.07568 3.12732 -2.97629 0.17553 1.15328 -1.97808 -0.93508 2.21674 0.97505 3.06668 -1.13581 3.10741 -1.08414 0.99656 -1.13552 0.95611 3.03681 3.12966 -0.01212 0.00068 -3.14110 3.13809 -0.00427 -0.00331 3.13751 3.14027 -0.00216 -0.00056 3.14020 3.13986 -0.00215 -0.00090 3.14028 3.14032 -0.00181 -0.00088 3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000008 0.003320 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.894669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 12 13 13 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 7 8 9 14 13 42 14 23 47 23 8 9 10 24 25 11 26 27 28 29 16 30 13 15 17 31 14 32 18 33 34 19 35 36 37 38 39 40 41 20 43 21 44 22 45 23 46 1.5215 1.514 1.5121 1.386 1.4591 0.9961 1.2573 1.4101 0.9951 1.2591 1.499 1.5371 1.5161 1.0967 1.0959 1.5087 1.1094 1.1053 1.1027 1.1034 1.3699 1.0989 1.5643 1.5515 1.5454 1.1103 1.528 1.1062 1.5441 1.1067 1.1084 1.4512 1.0986 1.1069 1.1047 1.1049 1.1067 1.1051 1.1056 1.3804 1.1009 1.446 1.0997 1.3753 1.1003 1.4701 1.0949 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 13 23 1 1 8 8 9 1 1 7 7 24 2 2 2 7 7 11 7 7 7 27 27 28 9 9 16 13 13 13 15 15 17 3 3 3 12 12 14 2 2 4 12 12 12 18 18 33 11 11 19 12 12 12 36 36 37 15 15 15 39 39 40 16 16 20 19 19 21 20 20 22 21 21 23 5 5 6 2 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 42 47 9 10 9 10 10 24 25 24 25 25 7 11 26 11 26 26 27 28 29 28 29 29 16 30 30 15 17 31 17 31 31 12 14 32 14 32 32 4 13 13 18 33 34 33 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 43 43 21 44 44 22 45 45 23 46 46 6 22 22 116.8845 107.7841 108.5758 111.1465 115.7688 117.5492 120.7272 117.4567 114.1863 114.9947 118.6752 119.5373 116.333 108.5492 105.7654 106.9607 115.406 108.6127 111.1684 110.2082 110.2629 111.1748 108.6892 107.9967 108.4329 124.453 115.2189 120.2625 110.074 111.1211 106.4251 111.0284 108.5651 109.4866 111.3119 109.227 107.6367 111.4214 108.8206 108.3015 124.3971 112.158 123.4422 114.6111 108.3121 107.7709 109.8296 109.1052 106.9217 122.9633 119.3892 117.6435 112.3821 110.2999 110.3474 107.6858 108.0234 107.9517 111.4083 110.6914 111.8807 107.7239 107.9516 106.9778 123.9651 117.3293 118.7055 123.0652 119.1165 117.8183 124.451 118.1019 117.4471 120.8616 122.0874 117.051 121.5548 110.9774 127.4678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 14 9 9 42 42 42 47 47 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 7 7 26 26 9 9 30 30 15 15 15 17 17 17 31 31 31 13 13 13 17 17 17 31 31 31 13 13 13 15 15 15 31 31 31 3 3 12 12 32 32 12 12 12 33 33 33 34 34 34 11 11 35 35 16 16 43 43 19 19 44 44 20 20 45 45 21 21 46 2 2 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 14 14 13 13 13 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 11 26 4 13 12 14 32 6 22 24 25 24 25 2 11 26 2 11 26 2 11 26 27 28 29 27 28 29 27 28 29 16 30 16 30 16 30 19 35 19 35 3 14 32 3 14 32 3 14 32 18 33 34 18 33 34 18 33 34 36 37 38 36 37 38 36 37 38 2 4 2 4 2 4 39 40 41 39 40 41 39 40 41 20 43 20 43 21 44 21 44 22 45 22 45 23 46 23 46 5 6 5 88.3525 -147.248 -28.6677 0.5405 -178.8742 110.0335 -13.4195 -130.797 0.047 -179.9827 157.0275 4.0252 0.815 -152.1874 -164.3791 77.1544 -48.4225 -97.9548 143.5787 18.0018 59.0452 -59.4213 175.0018 162.1596 42.1683 -78.1275 93.0035 -26.9878 -147.2836 -63.2303 176.7784 56.4826 -159.3993 23.5481 -39.397 143.5504 84.855 -92.1976 -177.4869 1.7751 -0.5742 178.6878 61.5212 -176.2859 -56.9395 -61.8951 60.2978 179.6443 178.9809 -58.8262 60.5202 66.2592 -56.7397 -172.082 -170.2705 66.7307 -48.6116 -49.8646 -172.8635 71.7943 -58.7403 -178.9149 61.8969 178.3914 58.2168 -60.9713 58.533 -61.6416 179.1703 -170.5638 10.015 66.0481 -113.3732 -53.6064 126.9723 55.8339 175.6765 -65.1108 178.0121 -62.1453 57.0674 -65.0931 54.7495 173.9622 179.316 -0.6941 0.0418 -179.9683 179.7984 -0.2469 -0.1914 179.7634 179.9232 -0.1244 -0.0321 179.9203 179.9003 -0.1232 -0.0524 179.9241 179.928 -0.1039 -0.0496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 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7.869126 6.464080 6.011857 5.287146 4.476963 5.742464 3.847545 4.652267 2.458416 7.949001 7.006242 6.035137 8.949925 1.462097 8.866782 8.559346 0.000000 5.209819 6.021305 9.158430 7.573276 4.792831 4.415728 5.357291 6.493032 4.945789 5.499668 3.683448 9.196372 8.294905 7.248429 10.236507 2.461276 10.052033 9.844155 1.345592 0.000000 6.658954 7.233200 10.256782 8.892268 3.594764 2.956415 6.749908 7.934276 6.279511 6.765960 4.915563 10.359264 9.423698 8.489892 11.290372 3.815265 11.311385 10.763616 2.457359 1.460370 0.000000 7.469443 8.453752 11.529547 10.023318 2.334417 2.437527 7.747204 8.830452 7.407892 7.755708 6.119194 11.595931 10.690554 9.694601 12.565476 4.923382 12.496993 12.049654 3.685675 2.462137 1.343776 0.000000 8.909994 9.672994 12.651698 11.325927 1.380044 1.211703 9.117933 10.252103 8.718800 9.050095 7.361246 12.769909 11.838798 10.933207 13.649110 6.243932 13.747932 13.031105 4.903249 3.811207 2.446240 1.467835 0.000000 2.153771 4.136668 6.400471 3.866496 11.691764 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4.731659 6.593316 4.382979 5.861152 6.561285 5.472124 6.154467 7.412844 8.286454 9.592976 2.576797 3.811335 4.356744 1.781072 0.000000 2.911046 3.469403 6.789180 5.132147 8.980960 8.505170 2.155398 3.459587 2.877864 1.100956 2.785830 5.699241 5.494592 4.622296 6.777502 2.974195 6.480088 6.484756 3.859974 4.633921 5.819753 6.796665 8.050992 3.796549 4.386651 3.879067 1.773621 1.764056 0.000000 4.284152 2.358234 5.231568 4.365467 8.693739 7.664674 3.347370 4.706677 2.189523 3.607154 1.092969 5.375145 4.343942 3.625123 6.289253 2.146419 6.428891 5.960529 2.749907 4.088482 5.099800 6.394809 7.498770 5.587558 4.998828 2.878290 3.586577 4.692939 3.299201 0.000000 5.474752 3.022813 3.408787 3.468944 13.312494 12.424122 4.132961 4.486800 4.195402 3.994716 5.144446 1.120150 2.168418 2.686925 2.178678 6.339311 2.165727 2.664776 7.447190 8.646825 9.815183 11.018287 12.202180 4.628054 4.687858 4.804155 3.091139 4.446915 4.811699 5.022913 0.000000 6.067539 2.425936 1.991345 3.319294 12.545166 11.375655 4.715913 5.439706 3.878529 4.936400 4.402240 2.220036 1.120336 2.196513 2.702459 5.740985 3.520497 2.793574 6.613522 7.942367 8.953183 10.258471 11.319189 6.040110 5.396709 4.308811 4.167983 5.808456 5.395546 3.869170 2.594243 0.000000 8.128816 4.904872 2.623077 4.868450 15.312830 14.120974 6.807332 7.127089 6.337589 6.894069 7.112215 2.178638 2.655068 4.141805 1.110442 8.442591 2.901507 2.171690 9.384684 10.700413 11.728768 13.027895 14.087218 7.418212 6.988125 6.670783 5.974781 7.486728 7.569732 6.657109 3.086678 2.819065 0.000000 8.062180 5.352847 3.921859 5.351971 15.719700 14.649988 6.757263 6.954131 6.682687 6.597115 7.565549 2.177210 3.468039 4.691749 1.108151 8.831346 2.618217 2.163565 9.847169 11.104640 12.188282 13.440246 14.546287 6.988782 6.980209 7.155139 5.629893 6.956927 7.370446 7.246261 2.642570 3.781292 1.768365 0.000000 2.601173 4.091245 7.333613 5.243419 7.296798 7.095232 2.916828 3.866243 2.717677 3.533554 2.123399 7.225483 6.436825 5.145495 8.489529 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2.176452 5.881245 2.183121 2.768817 6.870716 8.113414 9.196052 10.454451 11.563405 5.238507 5.232110 4.682090 2.884503 4.630393 4.346107 4.583720 0.000000 6.374409 2.627171 2.081020 3.182004 12.944710 11.610535 5.018239 5.691495 4.077367 5.355893 4.690075 2.187984 1.106172 2.149422 2.752431 6.053908 3.511986 2.756276 6.930366 8.296653 9.289939 10.636288 11.663650 6.310486 5.527192 4.331359 4.667735 6.291608 5.718548 4.225068 2.475678 0.000000 8.181452 4.953738 2.596427 4.889277 15.572773 14.305466 6.777518 7.110360 6.396024 6.770024 7.286405 2.170463 2.739390 4.182857 1.106713 8.589874 2.829865 2.183694 9.581609 10.899775 11.950874 13.263003 14.326003 7.313681 7.001231 6.702098 5.800499 7.398655 7.369937 6.999804 3.079163 3.033397 0.000000 8.038804 5.086493 3.945713 5.592291 15.188966 13.993218 6.575459 7.056614 6.466063 6.174225 7.256958 2.164606 3.497764 4.709822 1.108437 8.441172 2.675142 2.175624 9.392315 10.636749 11.667037 12.928565 13.983386 7.101330 7.217957 7.025927 5.096299 6.690285 6.708293 7.040602 2.561307 3.791530 1.779763 0.000000 2.438248 4.148894 7.677640 5.433530 7.452385 7.125244 2.803542 3.761576 2.777598 3.340572 2.135545 6.953066 6.555969 5.247903 8.366685 1.098560 7.209347 8.597025 2.189111 2.737490 4.180567 5.133363 6.542058 4.535584 4.282885 3.171188 4.249641 3.875309 2.897964 3.114333 6.298033 6.676295 9.035680 8.843163 0.000000 4.859793 3.244693 3.398322 3.002174 13.590516 12.834349 3.656461 3.590381 4.031431 3.747217 5.339082 2.217303 2.833894 2.707690 3.532280 6.369108 1.106946 4.800380 7.675782 8.792844 10.091491 11.247357 12.531950 3.544733 3.703673 4.371650 3.038402 4.075316 4.705629 5.659813 2.547122 3.841194 3.843429 3.712617 6.391057 0.000000 6.382394 4.454058 4.026038 4.589666 14.612452 13.757679 5.092395 5.215048 5.469037 4.733826 6.577347 2.189334 3.526744 4.039137 2.786976 7.614779 1.104677 4.181828 8.802331 9.929444 11.144655 12.311189 13.529059 5.008147 5.457773 5.975077 3.773564 4.969972 5.559247 6.740605 2.534671 4.353063 3.200190 2.447111 7.723821 1.785671 0.000000 6.536184 4.371708 2.704780 3.669650 15.142695 14.234381 5.341847 5.209171 5.436084 5.483840 6.706478 2.190105 2.827530 3.437555 2.810022 7.869721 1.104898 4.298387 9.122323 10.322079 11.572583 12.786813 14.024010 5.178985 5.080836 5.626617 4.675637 5.844674 6.378101 6.827117 3.102806 3.828273 2.638508 2.999101 8.003156 1.789686 1.787037 0.000000 8.028265 4.557991 4.458729 5.849525 13.619660 12.161222 6.513720 7.444726 5.976578 6.094400 6.257041 2.854608 3.532859 4.664583 2.203775 7.428736 4.228458 1.106704 8.057515 9.335448 10.144588 11.449746 12.332002 7.786275 7.657938 6.660493 5.115581 6.899714 6.237996 5.709535 2.564737 3.071498 3.112591 2.567059 8.101945 4.949812 4.344633 4.815766 0.000000 9.399414 5.845491 4.532038 6.605415 15.331396 13.812533 7.894162 8.627291 7.340430 7.596567 7.778670 3.553429 4.153130 5.577780 2.193510 9.024095 4.734073 1.105120 9.702206 11.013145 11.829424 13.154120 14.023768 8.918139 8.696177 7.867697 6.578973 8.343126 7.872569 7.217261 3.776164 3.765236 2.546195 2.488762 9.679998 5.681498 4.824047 4.957926 1.786265 0.000000 8.293385 4.540836 3.386768 5.288663 14.170706 12.638655 6.838672 7.607819 6.032417 6.809506 6.427597 2.931886 2.888297 4.249616 2.208868 7.731992 4.381232 1.105597 8.410419 9.765667 10.598029 11.953611 12.842925 8.082712 7.564821 6.447698 5.921711 7.692895 7.060936 5.796669 3.172499 2.194799 2.532058 3.108746 8.444368 5.121853 4.845209 4.635021 1.789240 1.776846 0.000000 6.327474 3.708112 0.996127 2.145587 14.445815 13.398379 5.292156 5.197255 4.707492 6.047260 5.896243 3.067329 2.002281 2.335872 3.827630 7.170492 3.202003 4.701187 8.347279 9.621450 10.813791 12.083078 13.267806 5.672224 4.621623 4.449649 5.516875 6.711162 6.790646 5.852726 3.936636 2.778735 3.434532 4.681782 7.455834 3.304192 4.275620 2.788220 5.337463 5.504070 4.353372 0.000000 5.367427 4.886534 8.243618 6.718764 6.336604 5.089583 5.061052 6.358093 4.215042 5.256554 2.707490 7.552434 7.017873 6.130570 8.619326 2.187495 8.385120 8.277900 1.100949 2.139474 2.709291 4.082512 5.043390 7.222197 6.717492 4.709770 5.710106 6.113565 4.463824 2.489911 6.778672 6.626906 9.366407 9.222726 3.144870 7.902774 8.922666 9.213681 7.633821 9.254659 7.937620 8.324530 0.000000 4.741706 6.420022 10.005515 7.863265 4.977743 5.002407 5.263939 6.185605 5.177227 5.461337 4.101753 9.205424 8.827607 7.611776 10.517955 2.737057 9.588066 10.529331 2.142936 1.099748 2.187363 2.741949 4.204971 6.846765 6.718828 5.532272 6.363263 5.839362 4.693340 4.691630 8.432037 8.771950 11.266530 10.970561 2.513865 8.821009 10.025745 10.436686 9.890225 11.567784 10.349545 9.847460 3.112166 0.000000 7.187176 7.345651 10.721925 9.137243 4.025947 2.614297 7.188066 8.410917 6.560865 7.243953 5.083745 9.964272 9.491885 8.601973 10.984557 4.173659 10.775880 10.545985 2.723770 2.190986 1.100297 2.120598 2.651934 9.200749 8.838284 6.995600 7.818570 7.915240 6.306704 4.972125 9.126188 9.065778 11.777749 11.528999 4.753838 10.264026 11.238035 11.643461 9.809954 11.463676 10.226116 10.796333 2.482373 3.148675 0.000000 7.262786 8.872520 12.453586 10.390538 2.496328 3.372418 7.824530 8.734105 7.706685 7.880467 6.506442 11.612696 11.248658 10.100051 12.842981 5.191064 12.077244 12.698696 4.161276 2.787482 2.165619 1.094899 2.196361 9.339883 9.268852 8.045475 8.749034 8.179937 7.006049 6.887709 10.776086 11.081481 13.639194 13.276374 5.093244 11.347800 12.465358 12.957687 11.971025 13.687434 12.501235 12.340092 4.719581 2.579716 3.114006 0.000000 10.654510 11.734906 15.222679 13.409461 0.995130 2.389570 11.059965 12.088588 10.750458 11.014711 9.381884 14.377179 13.990027 12.998380 15.439769 8.208636 15.045945 15.029977 6.902941 5.716113 4.419542 3.231330 1.967936 12.730393 12.594759 11.111762 11.759355 11.390283 10.039508 9.472916 13.487449 13.628779 16.276298 15.891291 8.358796 14.430923 15.414886 15.952927 14.222857 15.922074 14.773640 15.222316 7.010341 5.913542 4.592681 3.480051 0.000000 0.4668663 0.0688345 0.0639957 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= 256 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13118 LenP2D= 40296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.35D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1111.53376692336 -1111.71005464035 -0.176287716991 -1111.85717803393 -0.147123393583 -1110.82711807852 1.030059955416 -1111.95687599906 -1.129757920541 -1112.04557738181 -0.088701382753 -1112.05778151036 -0.012204128551 -1112.05842573950 -0.000644229144 -1112.05844209918 -0.000016359675 -1112.05846846859 -0.000026369411 -1112.05870476735 -0.000236298765 -1112.05870763398 -0.000002866625 -1112.05870615900 0.000001474982 -1112.05870820086 -0.000002041857 -1112.05870825036 -0.000000049505 -1112.05870825213 -0.000000001771 -1112.05870825225 -0.000000000121 -1112.05870825230 -0.000000000052 -1112.05870825235 -0.000000000044 -1112.05870825 19 1.107990781875e+03 -6.293436086941e+03 2.226124035980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52869512e+00 -4.09232734e-01 8.89573159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033332254 -0.020754045 -0.003657128 -0.005092065 0.015704360 0.009528175 0.019529720 0.011205763 -0.024094423 0.022832952 -0.050176310 -0.043744477 -0.019233294 -0.028158985 0.000422940 0.003484828 0.073566731 0.002408840 0.010174291 0.003438363 -0.005052953 0.012336968 0.001390793 -0.005489639 0.002536740 -0.002719914 -0.004726373 -0.002528000 0.003207364 0.010510988 0.018987621 0.003461079 -0.002934580 -0.000788905 0.001135934 0.007761627 -0.015510901 -0.000862662 0.007493130 -0.013170908 0.052026110 0.038769404 0.005380891 0.000836644 0.000378434 -0.030984754 -0.002738250 0.001507558 -0.000293138 -0.009461006 -0.001709593 0.000897150 0.006937153 0.002608789 0.034059284 0.000764647 -0.002347677 -0.035350945 -0.000434874 0.002333245 0.032663459 0.003280555 -0.002507460 -0.024002085 -0.006576375 0.001661251 0.003003352 -0.048184166 -0.001940573 0.003693496 -0.000660947 0.008060487 0.002083055 0.003249439 -0.002947524 0.000019650 -0.001367058 0.008382573 0.002785862 0.002680590 0.000266728 0.002124067 -0.003826024 -0.000200017 -0.002221608 0.001278752 -0.000764387 -0.003120287 0.003282455 -0.000132882 0.002757273 0.002976227 -0.004175463 0.002427161 -0.014342509 0.001905658 -0.001555135 -0.001770869 0.000054919 -0.000777237 -0.001339619 0.000560886 0.001702442 -0.000285691 -0.000213277 -0.001312401 -0.003436423 -0.001598188 0.002579798 0.000309081 0.004356699 0.005064882 0.003481083 -0.003791668 -0.002098342 -0.004143554 0.005037639 0.002366289 0.004730547 0.001580415 -0.004651608 0.002018912 -0.002780761 -0.000704882 -0.001876103 -0.000936237 -0.002273488 0.003361207 0.000538463 0.002268519 -0.003105171 -0.000265237 -0.002963982 -0.000065306 0.000294840 0.002241369 -0.000958707 -0.000229696 0.003965098 0.002920779 -0.000183477 0.073566731 0.014230023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.08351007190 -1112.08353403817 -0.000023966279 -1112.08353393347 0.000000104708 -1112.08353414996 -0.000000216492 -1112.08353420092 -0.000000050964 -1112.08353421016 -0.000000009238 -1112.08353421040 -0.000000000236 -1112.08353421042 -0.000000000028 -1112.08353421043 -0.000000000003 -1112.08353421 9 1.106787491737e+03 -6.263095080387e+03 2.211554596241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13274 0.85893 0.97464 0.98170 0.95037 1.05918 1.29418 0.28321 0.32832 0.44523 1.13242 0.85922 0.95037 0.91398 1.01690 1.17875 1.21529 0.19675 0.39481 0.41415 1.13233 0.85948 0.94321 0.91757 1.13953 1.17080 1.13250 0.41296 0.38468 0.36547 1.13253 0.85915 0.97318 0.86651 1.24456 1.08694 1.04501 0.43994 0.31427 0.29621 1.13238 0.85936 0.95484 0.89371 0.99230 1.18348 1.26292 0.21765 0.41546 0.51948 1.13254 0.85917 0.97647 0.85252 1.29341 1.04271 1.03692 0.46505 0.21341 0.38672 1.17445 0.81384 0.76248 0.45048 0.82048 0.80345 0.90251 0.04809 -0.06972 -0.10300 1.17440 0.81414 0.76260 0.65149 0.72111 0.90115 0.97550 0.07990 0.13370 0.23148 1.17446 0.81385 0.74683 0.63605 0.79044 0.80260 0.95708 0.03869 -0.02081 0.13346 1.17418 0.81428 0.72295 0.73247 0.93960 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1.17466 0.81398 0.80640 0.23849 0.85111 0.85393 0.73322 0.11787 0.07899 0.17567 0.51357 0.26537 0.51112 0.23585 0.50357 0.23026 0.50589 0.26137 0.50812 0.25973 0.50770 0.24496 0.50998 0.24171 0.51376 0.27797 0.51184 0.23229 0.51008 0.25443 0.51376 0.28912 0.51032 0.21447 0.51255 0.27153 0.51060 0.27073 0.50754 0.25557 0.51069 0.28133 0.51032 0.26731 0.51306 0.26076 0.47378 0.15929 0.51366 0.25586 0.51339 0.24875 0.50921 0.23093 0.50975 0.23442 0.47437 0.14922 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.308506 -0.272638 -0.458536 -0.258305 -0.431566 -0.258910 0.396936 -0.445474 -0.072654 -0.767527 -0.294486 -0.015711 -0.198302 0.193389 -0.364000 -0.184138 -0.750373 -0.718756 -0.201428 -0.214837 -0.134457 -0.323573 0.155692 0.221060 0.253025 0.266162 0.232738 0.232159 0.247343 0.248309 0.208270 0.255875 0.235491 0.197126 0.275211 0.215916 0.218671 0.236885 0.207986 0.222369 0.226181 0.366933 0.230486 0.237860 0.259860 0.255829 0.376409 0.00000 9.09506015e-01 -5.12951905e-01 8.24865625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3117 -1.3038 2.0966 3.3823 -154.6862 -143.0331 -141.3532 1.5230 9.0386 -0.9597 -8.3287 3.3244 5.0043 1.5230 9.0386 -0.9597 -125.1932 -35.6806 23.2070 27.6195 -109.5837 64.2688 -19.0938 -13.3523 14.2327 16.9279 -16654.6679 -2309.9383 -915.3631 -403.1853 170.8521 -440.2758 -161.1734 149.1070 -143.0263 -3684.5768 -3143.9983 -536.0673 66.6010 107.8001 -192.7879 0 -1112.0835342 4.861E-9 1.753E-5 -6.192172,2.4715837,3.7205882,1.1322972,6.7199652,-0.7135094 C01 [X(C17H24O6)] 0.909506 -0.5129519 0.8248656 @ 0.000014149 -0.000018052 -0.000018362 0.000041692 0.000030313 -0.000009532 -0.000021588 0.000013734 0.000010576 0.000018610 -0.000055330 -0.000055004 -0.000001455 -0.000003283 -0.000003263 -0.000003534 -0.000006151 -0.000002826 0.000034078 0.000047293 0.000006619 -0.000050237 0.000008816 0.000004344 -0.000031514 -0.000064002 -0.000004510 -0.000012957 -0.000007942 0.000013754 0.000001855 -0.000005805 0.000001611 -0.000019098 -0.000005196 -0.000023865 0.000043128 -0.000012927 0.000008470 -0.000050551 0.000061628 0.000078079 0.000012636 0.000010583 0.000008609 -0.000020929 0.000003717 -0.000002589 -0.000003872 -0.000012358 0.000004242 -0.000009197 0.000005364 0.000001365 0.000035224 -0.000002222 -0.000006188 -0.000029492 0.000003695 0.000000242 0.000021957 -0.000002126 -0.000005508 -0.000012698 -0.000004390 -0.000001743 0.000011544 0.000001389 0.000001689 0.000005622 -0.000003659 -0.000005679 0.000010786 -0.000006664 0.000000923 0.000004300 0.000007896 -0.000001911 0.000002864 -0.000000101 -0.000001689 0.000003111 0.000003671 -0.000003164 0.000001772 0.000001830 -0.000005466 0.000003723 0.000000006 0.000002543 0.000001035 0.000004878 0.000006913 0.000002537 0.000010114 -0.000005560 -0.000004432 0.000001864 0.000002394 -0.000005064 -0.000001121 0.000003306 0.000005362 0.000001626 0.000002710 -0.000000944 0.000006143 0.000001350 0.000004373 0.000001323 -0.000006266 0.000003443 -0.000002814 0.000003482 0.000005843 -0.000001871 -0.000000397 0.000000960 -0.000002538 -0.000001156 -0.000004792 -0.000001141 0.000002190 0.000001439 -0.000008338 -0.000002544 -0.000007276 -0.000000178 0.000003359 0.000005300 -0.000000550 0.000000852 -0.000006069 -0.000000298 0.000000508 -0.000000664 0.000001459 -0.000000860 -0.000000982 0.000001717 -0.000002047 300.1782999999998 AuxInfo=1/0/N:18,17,10,15,19,20,16,21,11,22,8,12,9,23,13,14,7,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,19.1,21.1/rA:47OOOO1OO1CCCCC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s7;s9;;s3s12;s2s4s13;s12;s11;s12;s15;s16;s19;s20;s21;s5s6s22;s8;s8;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000183929 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:18,17,10,15,19,20,16,21,11,22,8,12,9,23,13,14,7,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,19.1,21.1/rA:47OOOO1OO1CCCCC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s7;s9;;s3s12;s2s4s13;s12;s11;s12;s15;s16;s19;s20;s21;s5s6s22;s8;s8;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32658.inp" -scrdir="/scratch/" chk=000183929-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 000183929 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000054 0.085187 0.025232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.642915e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.6694111748 278 648 278 87 87 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:18,17,10,15,19,20,16,21,11,22,8,12,9,23,13,14,7,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,19.1,21.1/rA:47OOOO1OO1CCCCC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s7;s9;;s3s12;s2s4s13;s12;s11;s12;s15;s16;s19;s20;s21;s5s6s22;s8;s8;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817927 0.000000 6.753905 3.666396 0.000000 4.270891 2.338986 2.729419 0.000000 9.712827 10.954446 14.479809 12.588102 0.000000 9.548532 9.955960 13.311774 11.736635 2.330698 0.000000 1.521454 2.475500 5.561573 3.394423 10.168407 9.689692 0.000000 1.513973 3.420610 5.695144 3.299794 11.161201 10.864350 1.498951 0.000000 2.522874 1.512138 4.901848 2.797479 9.915280 9.151538 1.537114 2.596318 0.000000 2.572721 3.043695 6.125215 4.464535 10.145506 9.662734 1.516077 2.620618 2.609633 0.000000 3.237535 2.408821 5.949683 4.130009 8.586577 7.688316 2.574641 3.849568 1.508701 3.180538 0.000000 6.120217 3.020958 2.497060 3.497209 13.631037 12.520596 4.669602 5.160667 4.406435 4.607323 5.333535 0.000000 5.858346 2.419394 1.459108 2.456269 13.251746 12.080683 4.517708 4.968747 3.826252 4.912778 4.761696 1.564341 0.000000 4.449150 1.386020 2.435630 1.257319 12.212064 11.215464 3.233260 3.636759 2.470440 3.979306 3.626553 2.555005 1.528025 0.000000 7.659783 4.400554 2.997374 4.830426 14.744293 13.484028 6.191787 6.705203 5.857194 6.004395 6.636555 1.551491 2.553505 3.915698 0.000000 3.183162 3.705658 7.281101 5.277649 7.368156 6.701242 3.072791 4.262279 2.547808 3.532918 1.369912 6.574509 6.100163 4.909790 7.897252 0.000000 5.874935 3.672785 3.018319 3.542270 14.240620 13.344515 4.574854 4.663526 4.746652 4.524718 5.937236 1.545415 2.564715 3.041064 2.552679 7.060873 0.000000 8.317565 4.740749 3.755143 5.594662 14.409324 12.953150 6.816474 7.577009 6.235579 6.578333 6.696818 2.605155 3.151155 4.519354 1.544121 7.954824 3.949799 0.000000 4.555058 4.849818 8.372421 6.556684 6.117680 5.273864 4.491292 5.705518 3.890400 4.737618 2.479125 7.638911 7.156229 6.098795 8.839422 1.451211 8.283932 8.680935 0.000000 5.156039 6.131618 9.692637 7.745227 4.868242 4.393059 5.401753 6.492286 5.047236 5.570643 3.751129 8.910624 8.482680 7.371197 10.136200 2.499948 9.464401 10.000187 1.380363 0.000000 6.601793 7.320955 10.821408 9.018128 3.663383 2.947070 6.798790 7.928973 6.356098 6.877566 4.963816 10.031128 9.594904 8.579104 11.159541 3.836011 10.698747 10.866488 2.484813 1.445992 0.000000 7.464828 8.589977 12.127240 10.223749 2.373578 2.449200 7.840632 8.876810 7.543019 7.881891 6.216933 11.304695 10.904286 9.842932 12.458583 4.996128 11.901423 12.194135 3.756481 2.496427 1.375258 0.000000 8.906749 9.781703 13.256965 11.481776 1.410123 1.259126 9.212754 10.297238 8.829285 9.204930 7.436392 12.435678 12.025129 11.044740 13.504832 6.300037 13.128979 13.112334 4.958491 3.835441 2.475211 1.470088 0.000000 2.203485 4.194014 6.163032 4.018123 11.788732 11.602766 2.242140 1.096688 3.561465 2.820570 4.777716 5.413359 5.489116 4.329859 6.908239 5.118446 4.644175 7.917173 6.532939 7.236056 8.670694 9.552621 10.986241 0.000000 2.212507 3.507231 5.263120 2.692694 11.676837 11.318822 2.251108 1.095891 2.781597 3.566984 4.143797 5.228006 4.770256 3.381003 6.750233 4.693561 4.737695 7.650634 6.131205 6.977876 8.400720 9.380989 10.786607 1.862781 0.000000 2.663220 2.120390 4.826838 2.384290 10.269611 9.555920 2.163796 2.625528 1.109393 3.527404 2.171576 4.881819 4.025099 2.533030 6.328266 3.056508 5.126304 6.770699 4.364009 5.457662 6.765948 7.918051 9.211620 3.700743 2.382321 0.000000 3.494150 2.754325 5.462017 4.264510 10.927786 10.271558 2.162838 3.157835 2.907971 1.105299 3.585779 3.661445 4.209122 3.573295 4.986217 4.231824 3.642737 5.591798 5.376240 6.340209 7.579490 8.657614 9.918668 3.280953 3.959045 3.861481 0.000000 2.719735 4.048867 6.856664 5.153319 10.493272 10.224614 2.161566 2.729651 3.541587 1.102688 4.161352 5.287378 5.738961 4.822335 6.658237 4.303109 4.921236 7.367904 5.477991 6.121883 7.436594 8.311103 9.664970 2.521822 3.798307 4.321102 1.794073 0.000000 2.998656 3.405593 6.787174 5.182824 9.192855 8.672738 2.173556 3.483498 2.872482 1.103357 2.876742 5.215503 5.471816 4.578777 6.519877 2.967762 5.376311 6.864553 3.954964 4.727166 5.958166 6.956475 8.237591 3.794318 4.397860 3.886303 1.786804 1.789614 0.000000 4.305522 2.480920 5.758169 4.370734 8.755440 7.575718 3.476680 4.760321 2.212810 3.922701 1.098891 5.210256 4.546356 3.672200 6.342634 2.145120 6.077638 6.169707 2.726590 4.103856 5.092589 6.431014 7.505420 5.682739 4.962073 2.791078 4.080601 4.978325 3.560523 0.000000 5.711919 2.655976 3.417379 3.852459 12.752000 11.646580 4.200351 4.965082 3.985185 3.884394 4.712799 1.110348 2.159242 2.743216 2.176452 5.881246 2.183121 2.768817 6.870717 8.113414 9.196052 10.454452 11.563404 5.238507 5.232110 4.682090 2.884504 4.630393 4.346107 4.583720 0.000000 6.374409 2.627171 2.081020 3.182004 12.944710 11.610536 5.018239 5.691495 4.077367 5.355893 4.690075 2.187983 1.106171 2.149422 2.752431 6.053908 3.511986 2.756276 6.930366 8.296654 9.289940 10.636289 11.663650 6.310486 5.527192 4.331359 4.667735 6.291608 5.718548 4.225068 2.475678 0.000000 8.181452 4.953738 2.596427 4.889277 15.572772 14.305467 6.777518 7.110359 6.396024 6.770024 7.286405 2.170463 2.739390 4.182857 1.106713 8.589875 2.829865 2.183695 9.581610 10.899776 11.950874 13.263004 14.326003 7.313682 7.001231 6.702099 5.800500 7.398655 7.369937 6.999804 3.079163 3.033397 0.000000 8.038804 5.086492 3.945712 5.592291 15.188966 13.993218 6.575459 7.056613 6.466063 6.174225 7.256958 2.164606 3.497764 4.709822 1.108436 8.441173 2.675142 2.175624 9.392315 10.636749 11.667038 12.928566 13.983386 7.101330 7.217957 7.025927 5.096299 6.690285 6.708293 7.040602 2.561307 3.791529 1.779762 0.000000 2.438248 4.148894 7.677640 5.433530 7.452385 7.125245 2.803542 3.761576 2.777599 3.340572 2.135546 6.953066 6.555969 5.247903 8.366686 1.098561 7.209348 8.597025 2.189111 2.737491 4.180567 5.133364 6.542058 4.535584 4.282885 3.171188 4.249641 3.875309 2.897964 3.114334 6.298033 6.676295 9.035681 8.843163 0.000000 4.859793 3.244694 3.398322 3.002174 13.590515 12.834350 3.656461 3.590380 4.031432 3.747217 5.339083 2.217304 2.833894 2.707690 3.532280 6.369108 1.106946 4.800381 7.675783 8.792844 10.091492 11.247358 12.531950 3.544733 3.703673 4.371650 3.038403 4.075316 4.705630 5.659813 2.547123 3.841194 3.843430 3.712617 6.391057 0.000000 6.382393 4.454058 4.026038 4.589666 14.612451 13.757679 5.092395 5.215048 5.469037 4.733826 6.577347 2.189334 3.526744 4.039137 2.786977 7.614779 1.104677 4.181828 8.802331 9.929443 11.144655 12.311189 13.529059 5.008147 5.457773 5.975077 3.773564 4.969972 5.559247 6.740605 2.534671 4.353063 3.200190 2.447111 7.723820 1.785670 0.000000 6.536184 4.371709 2.704780 3.669651 15.142695 14.234382 5.341848 5.209171 5.436085 5.483840 6.706478 2.190105 2.827530 3.437555 2.810022 7.869721 1.104898 4.298387 9.122324 10.322080 11.572583 12.786813 14.024010 5.178986 5.080837 5.626617 4.675637 5.844674 6.378102 6.827117 3.102807 3.828273 2.638508 2.999101 8.003156 1.789686 1.787037 0.000000 8.028266 4.557991 4.458729 5.849525 13.619659 12.161222 6.513720 7.444726 5.976579 6.094400 6.257041 2.854608 3.532859 4.664583 2.203775 7.428736 4.228459 1.106704 8.057516 9.335448 10.144588 11.449747 12.332001 7.786275 7.657939 6.660493 5.115581 6.899715 6.237996 5.709535 2.564737 3.071498 3.112591 2.567060 8.101946 4.949813 4.344634 4.815766 0.000000 9.399415 5.845491 4.532038 6.605416 15.331396 13.812534 7.894163 8.627291 7.340430 7.596568 7.778670 3.553429 4.153130 5.577781 2.193510 9.024096 4.734074 1.105121 9.702207 11.013145 11.829425 13.154121 14.023769 8.918139 8.696178 7.867698 6.578974 8.343127 7.872569 7.217262 3.776165 3.765236 2.546196 2.488762 9.679999 5.681499 4.824048 4.957926 1.786266 0.000000 8.293385 4.540836 3.386768 5.288663 14.170705 12.638655 6.838671 7.607818 6.032417 6.809506 6.427596 2.931886 2.888297 4.249616 2.208868 7.731992 4.381232 1.105597 8.410419 9.765666 10.598029 11.953611 12.842925 8.082712 7.564821 6.447698 5.921711 7.692894 7.060935 5.796668 3.172499 2.194799 2.532059 3.108745 8.444368 5.121853 4.845209 4.635020 1.789240 1.776846 0.000000 6.327475 3.708112 0.996127 2.145588 14.445815 13.398379 5.292157 5.197255 4.707492 6.047260 5.896244 3.067329 2.002281 2.335872 3.827630 7.170493 3.202004 4.701187 8.347280 9.621450 10.813792 12.083079 13.267806 5.672225 4.621623 4.449649 5.516876 6.711162 6.790647 5.852727 3.936636 2.778734 3.434532 4.681781 7.455835 3.304193 4.275620 2.788220 5.337464 5.504070 4.353373 0.000000 5.367428 4.886534 8.243619 6.718764 6.336603 5.089583 5.061052 6.358093 4.215042 5.256554 2.707491 7.552434 7.017873 6.130571 8.619327 2.187495 8.385121 8.277899 1.100950 2.139474 2.709291 4.082512 5.043389 7.222197 6.717493 4.709771 5.710106 6.113565 4.463825 2.489912 6.778673 6.626907 9.366408 9.222726 3.144871 7.902774 8.922666 9.213681 7.633821 9.254660 7.937620 8.324531 0.000000 4.741707 6.420022 10.005516 7.863265 4.977742 5.002408 5.263938 6.185605 5.177227 5.461337 4.101753 9.205424 8.827607 7.611776 10.517956 2.737057 9.588066 10.529331 2.142936 1.099749 2.187364 2.741949 4.204970 6.846765 6.718828 5.532273 6.363263 5.839362 4.693340 4.691630 8.432038 8.771951 11.266531 10.970562 2.513865 8.821010 10.025745 10.436687 9.890225 11.567785 10.349545 9.847461 3.112167 0.000000 7.187177 7.345651 10.721925 9.137243 4.025946 2.614298 7.188065 8.410917 6.560865 7.243953 5.083745 9.964272 9.491885 8.601973 10.984558 4.173659 10.775881 10.545985 2.723770 2.190986 1.100297 2.120598 2.651933 9.200749 8.838284 6.995601 7.818570 7.915240 6.306705 4.972125 9.126189 9.065779 11.777749 11.528999 4.753839 10.264027 11.238035 11.643461 9.809954 11.463677 10.226116 10.796334 2.482373 3.148675 0.000000 7.262787 8.872520 12.453586 10.390538 2.496328 3.372418 7.824529 8.734105 7.706685 7.880467 6.506442 11.612696 11.248658 10.100051 12.842981 5.191064 12.077245 12.698696 4.161276 2.787482 2.165619 1.094898 2.196360 9.339882 9.268852 8.045476 8.749034 8.179937 7.006049 6.887709 10.776086 11.081481 13.639194 13.276374 5.093244 11.347801 12.465358 12.957688 11.971025 13.687435 12.501235 12.340093 4.719581 2.579716 3.114006 0.000000 10.654511 11.734906 15.222679 13.409461 0.995131 2.389570 11.059965 12.088589 10.750459 11.014711 9.381884 14.377179 13.990026 12.998381 15.439770 8.208636 15.045946 15.029976 6.902941 5.716113 4.419542 3.231329 1.967937 12.730393 12.594759 11.111763 11.759355 11.390283 10.039508 9.472916 13.487450 13.628780 16.276298 15.891292 8.358797 14.430924 15.414886 15.952928 14.222857 15.922074 14.773640 15.222316 7.010341 5.913543 4.592681 3.480051 0.000000 C17H24O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:18,17,10,15,19,20,16,21,11,22,8,12,9,23,13,14,7,5,6,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,19.1,21.1/rA:47OOOO1OO1CCCCC3CCC3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s2s7;s7;s9;;s3s12;s2s4s13;s12;s11;s12;s15;s16;s19;s20;s21;s5s6s22;s8;s8;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4668663 0.0688345 0.0639957 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= 17391 NPrTT= 88126 LenC2= 13118 LenP2D= 40296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.35D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1111.56700242074 -1111.72710619137 -0.160103770629 -1111.80727135923 -0.080165167860 -1111.02277734775 0.784494011484 -1112.02189376240 -0.999116414656 -1112.07332299557 -0.051429233168 -1112.08257955930 -0.009256563734 -1112.08354186843 -0.000962309123 -1112.08361282548 -0.000070957051 -1112.08362970849 -0.000016883009 -1112.08348801047 0.000141698021 -1112.08349117000 -0.000003159531 -1112.08348960659 0.000001563410 -1112.08349135287 -0.000001746279 -1112.08349140348 -0.000000050610 -1112.08349140448 -0.000000001009 -1112.08349140475 -0.000000000269 -1112.08349140477 -0.000000000016 -1112.08349140477 -0.000000000002 -1112.08349140 19 1.106787691251e+03 -6.263095236070e+03 2.211554642239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.73D+03 3.90D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 5.46D+02 4.02D+00. 141 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.24D+00 1.75D-01. 141 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.10D-03 2.46D-03. 78 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.14D-07 2.68D-05. 8 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 8.80D-12 3.66D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.15D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 652 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.709 -16.807 194.905 -19.506 -0.953 139.816 851.996 -10.807 346.515 -80.872 4.121 235.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5846.700S 2017-10-14T19:37:42.000+02:00 -18.83602 -18.80417 -18.79260 -18.79096 -18.76545 -18.75760 -10.05341 -10.03160 -9.99508 -9.98658 -9.97526 -9.96142 -9.93483 -9.93451 -9.93418 -9.92930 -9.92893 -9.92423 -9.91837 -9.90846 -9.89473 -9.89207 -9.88650 -1.03836 -1.00634 -0.97983 -0.96423 -0.93478 -0.92593 -0.77496 -0.75735 -0.74276 -0.72246 -0.69000 -0.67946 -0.66061 -0.64217 -0.62131 -0.60682 -0.57697 -0.56461 -0.55063 -0.52376 -0.51638 -0.50981 -0.50332 -0.49315 -0.46827 -0.46370 -0.45321 -0.44434 -0.43374 -0.42624 -0.41852 -0.41053 -0.40805 -0.40123 -0.38948 -0.38928 -0.38442 -0.37815 -0.37160 -0.37041 -0.36885 -0.36376 -0.35338 -0.34833 -0.34312 -0.33682 -0.33315 -0.32845 -0.32513 -0.32187 -0.31916 -0.30193 -0.29791 -0.29513 -0.29261 -0.28274 -0.28161 -0.27732 -0.26631 -0.25963 -0.23433 -0.22909 -0.22649 -0.20914 -0.11912 -0.07345 -0.04969 -0.00914 0.00465 0.01072 0.03366 0.04174 0.04576 0.06081 0.07242 0.08193 0.09003 0.09324 0.09670 0.10161 0.10475 0.10614 0.10848 0.11401 0.11987 0.12561 0.13492 0.13611 0.13970 0.14558 0.15022 0.15124 0.15297 0.15685 0.16129 0.16625 0.17377 0.17519 0.17890 0.18450 0.19136 0.19320 0.20341 0.20702 0.21156 0.21901 0.22255 0.22972 0.23475 0.24427 0.24971 0.25436 0.25761 0.26648 0.26896 0.27431 0.27746 0.28104 0.28873 0.29100 0.29637 0.30028 0.31084 0.31271 0.31764 0.32372 0.33074 0.33845 0.34897 0.34982 0.35557 0.35891 0.36558 0.37016 0.37044 0.37806 0.38521 0.39161 0.39470 0.39941 0.40173 0.41286 0.41687 0.42773 0.43314 0.43882 0.44066 0.44918 0.45149 0.45839 0.46424 0.47989 0.48310 0.48862 0.50304 0.51367 0.51638 0.52381 0.53154 0.53748 0.54985 0.57698 0.58712 0.59630 0.60830 0.62906 0.64794 0.65478 0.66313 0.67296 0.70465 0.72324 0.74824 0.75199 0.76344 0.77592 0.77909 0.79705 0.80098 0.80656 0.81887 0.83291 0.83903 0.85119 0.86717 0.87311 0.87700 0.88751 0.89671 0.90781 0.92153 0.94249 0.94840 0.96258 0.97866 0.98324 0.99107 1.01572 1.02677 1.03318 1.04063 1.04455 1.05226 1.06552 1.08163 1.10755 1.12420 1.12864 1.14544 1.15846 1.16914 1.17279 1.18981 1.20448 1.22306 1.22603 1.24569 1.26012 1.29356 1.30448 1.33691 1.34327 1.35941 1.37383 1.39174 1.45108 1.56171 1.61949 1.68331 1.70884 1.71743 1.78024 22.29523 22.38143 22.40356 22.43859 22.47292 22.52126 22.53233 22.56872 22.60040 22.60824 22.62614 22.63825 22.65511 22.66854 22.68296 22.72760 22.74613 41.45829 41.48351 41.49859 41.51336 41.53787 41.53977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.308491 -0.272671 -0.458556 -0.258355 -0.431565 -0.258924 0.397331 -0.445672 -0.073284 -0.767495 -0.294346 -0.015634 -0.198193 0.193619 -0.363816 -0.184261 -0.750403 -0.718933 -0.201428 -0.214801 -0.134416 -0.323585 0.155693 0.221074 0.253051 0.266323 0.232698 0.232152 0.247334 0.248249 0.208228 0.255840 0.235446 0.197092 0.275325 0.215885 0.218672 0.236882 0.208017 0.222388 0.226207 0.366933 0.230482 0.237830 0.259856 0.255816 0.376403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.308491 -0.272671 -0.091623 -0.258355 -0.055162 -0.258924 0.397331 0.028453 0.193038 -0.055311 -0.046096 0.192594 0.057646 0.193619 0.068722 0.091064 -0.078964 -0.062320 0.029054 0.023029 0.125440 -0.067769 0.155693 0.00000 8.60866702e-01 -3.67707807e-01 9.45715181e-01 4.44708521e+02 -1.68065715e+01 1.94905274e+02 -1.95059059e+01 -9.52652225e-01 1.39815546e+02 -12.7375 -4.3505 -0.0006 -0.0002 0.0009 1.3210 12.6257 17.8794 18.4447 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0888 17.6613 18.2088 29.1231 35.4614 42.9575 63.7718 70.8915 73.7466 86.3760 90.8950 116.4244 146.8936 152.7344 157.8747 169.6746 177.1489 191.9200 200.4634 220.3893 232.0383 248.2076 252.3095 268.1573 292.0874 295.9856 319.5852 325.9570 352.8352 354.1159 366.7465 379.6889 403.8934 419.0029 431.8485 481.8919 527.2093 545.0916 580.2011 588.6561 610.9819 619.9129 641.9777 686.1281 693.4412 737.7134 762.8076 777.1849 817.7038 824.2779 849.9463 863.0859 872.1469 882.9503 909.2434 914.1315 923.1287 933.8309 938.9755 958.8407 985.4367 992.1451 1001.2165 1021.3218 1029.9173 1041.4400 1043.3923 1049.9714 1081.5737 1096.4918 1098.8450 1118.8840 1134.1893 1162.9009 1169.9062 1170.4575 1175.8893 1203.9230 1227.4126 1237.6665 1254.4449 1259.5458 1264.5854 1265.5905 1275.7152 1281.8666 1293.8735 1299.9344 1308.4246 1309.3657 1327.5726 1349.3261 1357.1518 1368.7985 1379.3783 1389.0616 1391.8241 1400.3012 1457.4972 1462.4951 1471.4143 1476.0733 1478.4010 1484.0298 1487.5376 1487.8455 1589.7030 1608.1817 1610.5762 1642.7075 1650.8526 2973.7187 2974.1649 2979.5027 2982.2439 2993.1330 2994.0504 3017.5968 3038.8733 3064.9179 3070.8560 3073.2756 3074.7080 3084.9586 3086.0602 3087.3663 3097.1600 3104.4255 3108.5146 3110.2829 3120.9611 3157.8448 3185.3322 3480.3929 3525.5573 4.7864 4.5156 3.3576 4.9177 5.5042 4.8630 4.6858 4.6230 4.0622 2.6647 4.2231 4.2248 2.7736 3.3590 1.4129 1.9964 5.0644 2.2199 1.3831 1.7963 3.0651 3.3551 3.0037 2.9500 3.1058 2.9255 4.1545 3.8359 3.2544 1.2968 2.7263 3.0414 3.1563 4.1094 3.0361 4.0736 4.3283 4.4870 1.2582 3.1161 4.9298 4.6999 3.6047 3.5380 4.7449 4.7863 2.6003 1.5113 1.9908 2.7200 2.9977 2.7738 2.2842 4.4821 1.4108 1.7927 5.6065 2.5122 1.2667 1.4101 2.2284 1.1921 1.7227 1.4648 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