Gaussian 09 GINC-KIMIK2066 CBGUSER 000014380 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.22699999999986 0 1 AuxInfo=1/0/N:8,10,9,11,17,18,15,16,12,13,6,7,19,14,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:39SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;s6;s7s8;s7s9;s4s6;s4s7;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3373.inp" -scrdir="/scratch/" chk=000014380.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014380 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 3 4 14 12 13 19 38 39 8 9 12 20 10 11 13 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 15 16 17 34 18 35 19 36 19 37 1.446 1.4459 1.7168 1.7645 1.4873 1.4873 1.4104 1.0114 1.0114 1.5353 1.5324 1.5377 1.0984 1.5352 1.5325 1.5376 1.0985 1.5353 1.097 1.0978 1.5249 1.0969 1.0981 1.0969 1.0979 1.0969 1.098 1.0942 1.0966 1.0962 1.0946 1.3857 1.3855 1.3949 1.0857 1.3949 1.0856 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 12 19 19 38 8 8 8 9 9 12 10 10 10 11 11 13 6 6 6 10 10 22 6 6 6 11 11 24 7 7 7 8 8 26 7 7 7 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 14 4 14 14 12 13 13 38 39 39 9 12 20 12 20 20 11 13 21 13 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 121.2022 108.8932 107.9012 108.791 108.0371 99.9224 115.131 115.1226 115.5744 120.0372 120.0342 119.9284 110.3511 112.9428 108.2611 111.571 106.7508 106.6479 110.3933 112.9405 108.2399 111.5864 106.7248 106.6345 113.2695 110.2468 108.9179 109.9161 108.4228 105.7707 113.5251 110.5052 108.7296 109.8389 108.4193 105.4794 113.2928 110.2576 108.8918 109.9033 108.4156 105.7814 113.5525 110.429 108.7827 109.8198 108.4215 105.4936 113.0293 110.7911 108.3346 109.6658 106.8974 107.913 113.0587 108.4475 110.5331 106.4 110.6454 107.4955 119.3458 119.326 121.3282 119.34 121.8808 118.7792 119.3401 121.8326 118.827 119.9909 119.3067 120.7024 119.9906 119.3172 120.6922 119.9976 119.9921 120.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 3 3 14 14 2 2 3 3 4 4 1 1 1 13 13 13 1 1 1 12 12 12 38 38 39 39 9 9 9 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 9 9 9 20 20 20 11 11 11 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 11 11 11 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 16 16 1 1 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 13 12 13 12 13 15 16 15 16 15 16 6 30 31 6 30 31 7 32 33 7 32 33 17 18 17 18 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 4 30 31 4 30 31 4 30 31 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 4 32 33 4 32 33 4 32 33 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 5 18 5 18 5 17 5 17 -172.9345 -34.6375 53.0513 -168.6517 -59.9998 78.2972 -156.2973 23.6879 -23.6302 156.355 90.0025 -90.0123 -163.1516 73.3068 -44.8843 58.7428 -64.7988 177.01 163.4682 45.7269 -71.8768 -58.4226 -176.1639 66.2323 -0.0979 179.9351 -179.9428 0.0902 51.2546 174.8861 -69.4783 -74.3949 49.2366 164.8721 167.7479 -68.6206 47.0149 -51.8797 -175.7966 68.8829 74.5415 -49.3753 -164.6958 -169.3095 66.7737 -48.5468 35.0828 159.2427 -84.0186 -89.9072 34.2526 150.9914 153.881 -81.9591 34.7796 -51.5889 -175.2288 69.1317 74.1126 -49.5274 -165.1668 -168.062 68.2981 -47.3413 51.2445 175.0974 -69.5766 -75.2177 48.6352 163.9612 168.6565 -67.4906 47.8354 -35.5371 83.3958 -160.131 89.5198 -151.5473 -35.0741 -154.2993 -35.3664 81.1068 0.3596 124.1934 -120.6302 -123.4531 0.3807 115.5572 121.3723 -114.7938 0.3826 0.5115 -123.6722 121.5355 124.7898 0.6062 -114.1861 -120.4257 115.3906 0.5983 179.9911 -0.0397 0.0061 179.9754 -179.9845 0.2371 0.0004 -179.7779 -0.0036 179.9767 -179.9738 0.0065 -0.0095 -179.9418 179.7756 -0.1568 -179.9724 -0.0054 0.0476 -179.9854 179.979 0.012 -0.0896 179.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11421 LenP2D= 36670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00439 0.00511 0.00607 0.00872 0.00915 0.00980 0.01553 0.01558 0.01730 0.01772 0.01984 0.02007 0.02157 0.02158 0.02167 0.02182 0.02223 0.02227 0.02277 0.02794 0.03435 0.03545 0.03912 0.04266 0.04403 0.04586 0.04764 0.04820 0.04952 0.05212 0.05272 0.05456 0.05525 0.06009 0.06645 0.07716 0.08021 0.08304 0.08346 0.08461 0.08511 0.08685 0.08861 0.08988 0.09291 0.09345 0.09813 0.10397 0.10700 0.12861 0.13018 0.14320 0.14961 0.15741 0.15925 0.15984 0.15999 0.16000 0.16004 0.16127 0.17175 0.18072 0.19369 0.19757 0.20161 0.21997 0.22351 0.23471 0.24815 0.25000 0.25265 0.25736 0.26456 0.27007 0.27501 0.28427 0.29231 0.29757 0.30799 0.31960 0.33036 0.33833 0.33858 0.33900 0.33918 0.33933 0.34004 0.34023 0.34026 0.34044 0.34074 0.34153 0.34286 0.34415 0.34844 0.35162 0.35234 0.35317 0.35335 0.42455 0.42829 0.43382 0.43789 0.45738 0.45744 0.46488 0.46706 0.47896 0.48539 0.96651 RFO step: Lambda=-4.71026706D-08. 1 2 0.00059553 0.00000025 0.00000637 0.00000637 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 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 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.07734 3.07877 3.54667 3.55113 2.79462 2.79354 2.62736 1.91992 1.91994 2.93294 2.92684 2.95707 2.09560 2.93309 2.93862 2.94848 2.09668 2.96291 2.08576 2.09324 2.95055 2.09231 2.09315 2.08830 2.09370 2.09294 2.09226 2.10991 2.08680 2.08733 2.11047 2.66062 2.66051 2.65646 2.06949 2.65655 2.06947 2.70105 2.07161 2.70081 2.07161 2.14473 1.83140 1.86878 1.83374 1.87351 1.90222 1.96513 1.95497 2.04832 2.11080 2.11052 2.06118 1.91580 1.94991 1.89459 1.96853 1.88136 1.84992 1.93001 1.95489 1.89338 1.97318 1.87356 1.83279 1.96592 1.90550 1.88692 1.91594 1.91381 1.87327 1.96421 1.91857 1.87840 1.92809 1.91502 1.85575 1.97431 1.90829 1.88076 1.91354 1.91683 1.86684 1.97573 1.90130 1.89105 1.93022 1.90900 1.85206 1.91874 1.96686 1.85923 1.90983 1.91372 1.89435 1.92501 1.86192 1.96491 1.91566 1.90045 1.89515 2.07447 2.07238 2.13615 2.07225 2.09635 2.11405 2.07238 2.09437 2.11588 2.10347 2.09019 2.08945 2.10338 2.09005 2.08969 2.10232 2.10222 2.07860 3.05402 -0.87574 0.77076 3.12419 -1.23251 1.12092 -2.75063 0.37068 -0.41703 2.70428 1.56032 -1.60156 -2.79807 1.34966 -0.72582 1.17685 -0.95860 -3.03409 2.91335 0.83380 -1.24328 -1.05701 -3.13655 1.06955 0.01560 -3.11637 3.11699 -0.01499 0.84801 2.98114 -1.26943 -1.34917 0.78396 2.81658 2.90034 -1.24972 0.78290 -1.03164 3.09451 1.08043 1.15488 -1.00215 -3.01623 -3.09220 1.03395 -0.98013 0.52625 2.69513 -1.51218 -1.64165 0.52722 2.60310 2.58685 -1.52746 0.54842 -0.96935 -3.10712 1.15296 1.24865 -0.88912 -2.91223 -3.01963 1.12578 -0.89732 0.78874 2.94385 -1.33182 -1.41911 0.73600 2.74351 2.85116 -1.27691 0.73060 -0.69034 1.35622 -2.85459 1.50423 -2.73240 -0.66002 -2.74182 -0.69527 1.37711 0.13556 2.27041 -1.96633 -1.99167 0.14318 2.18962 2.23761 -1.91072 0.13572 0.19393 -1.94519 2.30437 2.34566 0.20654 -1.82709 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0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00017 0.00010 -0.00012 -0.00008 -0.00008 0.00003 0.00005 0.00008 -0.00011 0.00001 -0.00006 -0.00011 -0.00006 0.00017 -0.00009 0.00011 -0.00002 -0.00011 0.00005 0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00056 0.00023 -0.00068 0.00011 -0.00066 0.00013 -0.00088 -0.00084 -0.00089 -0.00085 -0.00091 -0.00087 0.00015 0.00018 0.00012 -0.00054 -0.00051 -0.00057 -0.00066 -0.00057 -0.00058 0.00003 0.00012 0.00012 -0.00018 -0.00015 0.00000 0.00003 -0.00012 -0.00014 -0.00021 -0.00016 -0.00018 -0.00025 -0.00004 -0.00006 -0.00013 0.00065 0.00063 0.00074 0.00064 0.00062 0.00073 0.00052 0.00049 0.00060 0.00060 0.00074 0.00052 0.00045 0.00058 0.00037 0.00056 0.00069 0.00048 -0.00002 -0.00005 0.00001 -0.00007 -0.00010 -0.00004 0.00000 -0.00004 0.00003 0.00052 0.00053 0.00050 0.00051 0.00053 0.00049 0.00052 0.00053 0.00050 0.00011 0.00012 -0.00001 0.00007 0.00008 -0.00005 0.00005 0.00006 -0.00007 -0.00013 -0.00010 -0.00014 -0.00006 -0.00004 -0.00007 0.00000 0.00003 -0.00001 -0.00080 -0.00079 -0.00081 -0.00083 -0.00083 -0.00084 -0.00086 -0.00086 -0.00087 0.00009 0.00009 0.00005 0.00005 -0.00007 0.00006 -0.00003 0.00010 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00014 -0.00011 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 3.07722 3.07883 3.54653 3.55172 2.79438 2.79336 2.62740 1.91992 1.91993 2.93293 2.92682 2.95703 2.09561 2.93304 2.93854 2.94846 2.09669 2.96288 2.08577 2.09322 2.95063 2.09231 2.09315 2.08830 2.09371 2.09293 2.09225 2.10994 2.08680 2.08734 2.11046 2.66055 2.66042 2.65650 2.06948 2.65659 2.06946 2.70102 2.07161 2.70079 2.07161 2.14469 1.83160 1.86876 1.83385 1.87360 1.90182 1.96526 1.95507 2.04870 2.11080 2.11052 2.06119 1.91599 1.94981 1.89464 1.96852 1.88131 1.84985 1.92998 1.95494 1.89340 1.97314 1.87355 1.83282 1.96597 1.90542 1.88699 1.91594 1.91382 1.87321 1.96428 1.91848 1.87839 1.92811 1.91506 1.85570 1.97431 1.90829 1.88075 1.91356 1.91685 1.86678 1.97574 1.90128 1.89103 1.93024 1.90903 1.85205 1.91874 1.96703 1.85933 1.90971 1.91365 1.89427 1.92504 1.86197 1.96498 1.91555 1.90046 1.89509 2.07435 2.07232 2.13633 2.07216 2.09646 2.11403 2.07227 2.09442 2.11594 2.10345 2.09021 2.08945 2.10337 2.09008 2.08967 2.10230 2.10220 2.07865 3.05346 -0.87551 0.77008 3.12430 -1.23317 1.12105 -2.75151 0.36984 -0.41792 2.70343 1.55941 -1.60242 -2.79792 1.34984 -0.72570 1.17631 -0.95911 -3.03466 2.91268 0.83322 -1.24386 -1.05697 -3.13643 1.06967 0.01542 -3.11653 3.11699 -0.01496 0.84789 2.98100 -1.26964 -1.34933 0.78378 2.81633 2.90030 -1.24978 0.78277 -1.03099 3.09513 1.08116 1.15553 -1.00153 -3.01550 -3.09169 1.03444 -0.97953 0.52685 2.69586 -1.51166 -1.64120 0.52781 2.60347 2.58741 -1.52676 0.54890 -0.96937 -3.10718 1.15297 1.24858 -0.88922 -2.91226 -3.01963 1.12575 -0.89729 0.78926 2.94438 -1.33132 -1.41860 0.73653 2.74401 2.85168 -1.27638 0.73110 -0.69023 1.35634 -2.85460 1.50430 -2.73232 -0.66007 -2.74177 -0.69521 1.37704 0.13543 2.27030 -1.96647 -1.99173 0.14314 2.18955 2.23762 -1.91070 0.13571 0.19313 -1.94598 2.30356 2.34482 0.20571 -1.82793 -1.89792 2.24616 0.21252 3.13686 0.02999 0.01630 -3.09058 -3.13613 -0.02978 -0.01553 3.09081 -0.00417 -3.13214 3.10235 -0.02563 0.00264 3.13184 -3.10326 0.02595 -3.14010 -0.00802 -0.01212 3.11996 3.14088 0.00880 0.01167 -3.12040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000010 0.002460 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.367854e-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 1 1 1 1 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 2 3 4 14 12 13 19 38 39 8 9 12 20 10 11 13 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 15 16 17 34 18 35 19 36 19 37 1.6285 1.6292 1.8768 1.8792 1.4789 1.4783 1.3903 1.016 1.016 1.552 1.5488 1.5648 1.1089 1.5521 1.5551 1.5603 1.1095 1.5679 1.1037 1.1077 1.5614 1.1072 1.1076 1.1051 1.1079 1.1075 1.1072 1.1165 1.1043 1.1046 1.1168 1.4079 1.4079 1.4057 1.0951 1.4058 1.0951 1.4293 1.0963 1.4292 1.0962 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 12 19 19 38 8 8 8 9 9 12 10 10 10 11 11 13 6 6 6 10 10 22 6 6 6 11 11 24 7 7 7 8 8 26 7 7 7 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 14 4 14 14 12 13 13 38 39 39 9 12 20 12 20 20 11 13 21 13 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 15 16 16 17 34 34 18 35 35 19 36 36 19 37 37 17 18 18 122.8842 104.9315 107.0734 105.0655 107.3443 108.989 112.5939 112.0118 117.3599 120.9401 120.9241 118.0971 109.7675 111.7217 108.5519 112.7885 107.7939 105.9927 110.5817 112.007 108.4825 113.055 107.3468 105.0113 112.639 109.1769 108.1124 109.7751 109.6533 107.3304 112.5408 109.9257 107.6241 110.4712 109.7228 106.3269 113.1194 109.337 107.7595 109.6376 109.826 106.9619 113.2007 108.9362 108.3494 110.5935 109.3779 106.1152 109.9356 112.6927 106.5259 109.425 109.6482 108.5382 110.2951 106.68 112.5809 109.7592 108.8878 108.5844 118.8582 118.7385 122.3926 118.7313 120.1121 121.126 118.7386 119.9986 121.231 120.5198 119.759 119.7166 120.5147 119.7513 119.7302 120.4543 120.4483 119.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 3 3 14 14 2 2 3 3 4 4 1 1 1 13 13 13 1 1 1 12 12 12 38 38 39 39 9 9 9 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 9 9 9 20 20 20 11 11 11 13 13 13 21 21 21 10 10 10 13 13 13 21 21 21 10 10 10 11 11 11 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 16 16 1 1 15 15 14 14 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 13 12 13 12 13 15 16 15 16 15 16 6 30 31 6 30 31 7 32 33 7 32 33 17 18 17 18 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 4 30 31 4 30 31 4 30 31 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 4 32 33 4 32 33 4 32 33 7 26 27 7 26 27 7 26 27 7 28 29 7 28 29 7 28 29 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 5 18 5 18 5 17 5 174.9825 -50.1759 44.1616 179.0031 -70.6174 64.2242 -157.5994 21.2383 -23.8939 154.9437 89.3999 -91.7624 -160.3177 77.33 -41.5864 67.4283 -54.9239 -173.8404 166.9224 47.7732 -71.2347 -60.562 -179.7112 61.2808 0.8941 -178.5549 178.5902 -0.8588 48.5874 170.8065 -72.7328 -77.3015 44.9176 161.3782 166.1772 -71.6037 44.8569 -59.1088 177.3021 61.904 66.17 -57.419 -172.8171 -177.1701 59.2409 -56.1572 30.1521 154.4194 -86.6417 -94.0595 30.2078 149.1467 148.2158 -87.5169 31.422 -55.5397 -178.025 66.0596 71.5423 -50.943 -166.8583 -173.0121 64.5026 -51.4127 45.1916 168.6704 -76.3077 -81.3091 42.1697 157.1916 163.3597 -73.1615 41.8604 -39.5533 77.7057 -163.5558 86.1861 -156.5549 -37.8164 -157.0948 -39.8358 78.9027 7.767 130.0847 -112.6626 -114.1142 8.2035 125.4561 128.2058 -109.4764 7.7762 11.1113 -111.4513 132.0306 134.3964 11.8338 -104.6843 -108.693 128.7445 12.2263 179.7241 1.7131 0.9311 -177.0799 -179.6828 -1.7097 -0.8884 177.0847 -0.2371 -179.4577 177.753 -1.4676 0.1516 179.4398 -177.7956 1.4927 -179.916 -0.4596 -0.6951 178.7613 179.9596 0.5032 0.6712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22699999999986 AuxInfo=1/0/N:8,10,9,11,17,18,15,16,12,13,6,7,19,14,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:39SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;s6;s7s8;s7s9;s4s6;s4s7;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445995 0.000000 1.445924 2.519506 0.000000 1.716772 2.577957 2.576275 0.000000 5.945915 6.536607 6.539800 6.467091 0.000000 4.070550 5.094921 4.377773 2.523082 7.499097 0.000000 4.071560 4.320644 5.055048 2.523472 7.828256 2.748926 0.000000 4.397487 5.147102 4.649972 2.844766 8.756347 1.535274 2.564809 0.000000 4.944413 5.811466 5.555386 3.331102 7.402136 1.532425 2.557575 2.518292 0.000000 4.402109 4.739447 5.023211 2.848406 8.917574 2.564498 1.535236 1.535313 2.944709 0.000000 4.940678 5.448442 5.862258 3.327811 7.581995 2.557150 1.532454 2.949187 1.524878 2.518930 0.000000 2.707057 3.908266 3.064400 1.487305 6.294067 1.537692 3.045550 2.561656 2.538799 3.230211 3.202902 0.000000 2.706949 2.930166 3.901316 1.487327 6.655653 3.047973 1.537624 3.227569 3.210730 2.561533 2.538998 2.516760 0.000000 1.764485 2.602463 2.604619 2.665458 4.181430 4.578144 4.739568 5.382500 5.105900 5.463164 5.181183 3.086945 3.304454 0.000000 2.725792 3.838827 2.943781 3.438481 3.704993 4.745445 5.581927 5.785818 5.331610 6.191545 5.757840 3.267706 4.313440 1.385664 0.000000 2.725414 2.940455 3.840428 3.438242 3.705043 5.386609 4.953325 6.173930 5.585852 5.970683 5.352374 4.038732 3.497622 1.385533 2.415826 0.000000 4.023981 4.973779 4.321745 4.627263 2.429308 5.682674 6.489469 6.884349 6.001027 7.274119 6.432726 4.326707 5.267541 2.399996 1.394901 2.789735 0.000000 4.023719 4.318271 4.976026 4.627132 2.429334 6.228214 5.957449 7.213699 6.228125 7.087136 6.072566 4.935072 4.623275 2.399899 2.789681 1.394917 2.416027 0.000000 4.535541 5.166465 5.169471 5.118926 1.410374 6.358181 6.654150 7.528126 6.418112 7.671793 6.575687 5.055416 5.397189 2.771056 2.415814 2.415916 1.394768 1.394875 0.000000 4.742214 5.909188 4.770034 3.390156 7.816952 1.098417 3.829207 2.149518 2.127228 3.483237 3.462840 2.130444 4.106850 5.154235 5.042877 6.089141 5.912487 6.826902 6.748591 0.000000 4.745134 4.685351 5.843339 3.391689 8.372398 3.828985 1.098455 3.483779 3.462000 2.149238 2.126937 4.104680 2.130235 5.408898 6.389393 5.395489 7.242550 6.382914 7.239538 4.894791 0.000000 4.136290 4.907802 4.097072 2.884830 8.994698 2.173950 3.314531 1.096969 3.472903 2.169780 3.942946 2.735509 3.632142 5.353481 5.721641 6.301413 6.940561 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4.497747 5.056626 2.447554 6.440239 6.790882 7.494828 6.802439 7.725823 6.844893 4.977939 5.460924 2.420989 1.405736 2.838312 0.000000 4.149745 4.480025 5.214638 5.073533 2.447373 6.986902 6.312832 7.730106 7.168636 7.459906 6.664430 5.600846 4.897765 2.421070 2.838457 1.405784 2.464207 0.000000 4.687565 5.392498 5.400729 5.592961 1.390339 7.195317 7.013625 8.156502 7.380629 8.124965 7.130673 5.774724 5.654274 2.808410 2.461675 2.461545 1.429333 1.429209 0.000000 4.806704 6.007907 4.673090 3.350719 8.875464 1.108942 3.878607 2.175729 2.162946 3.527887 3.523855 2.152809 4.164941 5.688753 5.719551 6.738084 6.798498 7.674587 7.713916 0.000000 4.855011 4.822446 6.099666 3.373375 8.541844 3.874808 1.109516 3.542130 3.514013 2.175310 2.162881 4.106660 2.135936 5.558436 6.533938 5.576856 7.397720 6.569537 7.425169 4.960935 0.000000 4.021677 4.634748 4.052873 2.674957 9.492703 2.180023 3.291559 1.103735 3.486698 2.201716 3.977251 2.696758 3.513824 5.577083 6.125653 6.488510 7.432871 7.734615 8.165169 2.577118 4.194321 0.000000 5.513080 6.161857 5.654465 3.844449 10.421282 2.169047 3.386707 1.107695 2.859959 2.203080 3.546284 3.500092 4.260382 6.827724 7.283368 7.656777 8.471187 8.794388 9.174826 2.388204 4.211289 1.781461 0.000000 5.414487 6.549402 5.860090 3.844611 7.928436 2.189426 3.428281 3.501696 1.107203 3.983762 2.207478 2.821313 3.883872 5.631582 5.655777 6.320500 6.353999 6.952267 6.974774 2.490905 4.297232 4.337139 3.829978 0.000000 6.113552 7.020231 6.525210 4.303746 9.515387 2.159760 3.252150 2.756655 1.107649 3.231123 2.198182 3.524092 4.278667 6.769908 7.005834 7.449446 7.874318 8.271675 8.475770 2.435120 4.035758 3.790962 2.631711 1.772655 0.000000 4.313990 4.221497 5.088621 2.922597 9.566958 3.389714 2.183162 2.200938 3.966366 1.105083 3.509369 3.752328 2.746372 5.764163 6.721457 6.202815 7.915572 7.481189 8.265571 4.278565 2.530182 2.317495 2.870555 4.974071 4.318353 0.000000 5.634353 5.792932 6.368837 3.910463 10.292232 3.278104 2.164644 2.205497 3.267889 1.107941 2.814909 4.238916 3.507559 6.835618 7.635058 7.260235 8.721665 8.396494 9.078862 4.089540 2.421010 2.964796 2.320542 4.362119 3.226362 1.778517 0.000000 5.088043 5.749821 6.134438 3.562822 7.340092 3.268211 2.182346 3.975335 2.209293 3.499433 1.107537 3.443901 2.703193 5.155386 5.647419 5.340574 6.243749 5.968838 6.398276 4.159270 2.572456 4.825409 4.581934 2.347906 2.986545 4.332153 3.846929 0.000000 6.089314 6.582836 7.026754 4.313720 9.092619 3.391257 2.174409 3.574253 2.193364 2.914034 1.107178 4.217750 3.502889 6.572598 7.147703 6.821717 7.890023 7.597130 8.105881 4.222557 2.358126 4.608830 3.820887 2.842486 2.313221 3.890758 2.737316 1.770089 0.000000 3.193893 4.576473 3.594046 2.169704 6.231927 2.203942 3.415611 3.497034 2.642053 4.035660 3.173762 1.116519 2.816601 3.334461 3.340240 4.289238 4.290214 5.063848 5.075100 2.678236 4.399697 3.776904 4.338165 2.445901 3.677506 4.610083 4.916329 3.102459 4.249061 0.000000 2.774793 4.223813 2.438060 2.082188 7.221014 2.197761 4.043984 3.047553 3.478751 4.023497 4.243435 1.104289 3.423575 3.676802 3.701912 4.913038 4.960966 5.919056 5.954020 2.313191 5.102763 2.809364 3.869619 3.624165 4.277432 4.342134 4.996609 4.535645 5.258835 1.802796 0.000000 2.813578 2.523723 4.276597 2.083917 7.132008 4.048875 2.195396 3.862101 4.387272 2.973396 3.510317 3.427750 1.104566 3.644538 4.854222 3.671129 5.840165 4.902922 5.875204 5.093823 2.334803 3.959406 4.887285 4.978641 5.243372 2.732883 3.851762 3.616241 4.261264 3.806231 4.164231 0.000000 3.122741 3.586913 4.498931 2.168055 6.023667 3.599648 2.193141 4.084824 3.527218 3.517273 2.679536 2.859751 1.116812 3.166518 4.058452 3.229336 4.818928 4.146474 4.867035 4.602566 2.590276 4.463701 5.072217 3.772280 4.544938 3.819043 4.335239 2.312652 3.606995 2.697241 3.800050 1.803782 0.000000 2.948501 4.412390 2.659931 3.830407 4.626748 5.023004 6.016841 6.005971 5.798360 6.564954 6.184522 3.526192 4.772429 2.174555 1.095127 3.451502 2.183337 3.932807 3.461121 5.203395 6.847776 5.758923 6.931853 5.505949 6.799015 6.725328 7.612102 5.918536 7.288154 3.165691 3.130524 5.254478 4.536147 0.000000 2.943463 2.624273 4.396298 3.866781 4.627646 6.174945 5.013704 6.507424 6.526933 5.995814 5.824274 4.900923 3.532287 2.173277 3.450702 1.095117 3.932625 2.184477 3.461686 7.027064 5.146262 6.418259 7.605270 6.656515 7.582239 5.780508 6.935278 5.393287 6.714940 4.769633 5.304850 3.138619 3.152319 4.340873 0.000000 5.010018 6.190618 5.090843 5.839882 2.688799 6.933666 7.593239 8.103907 7.283169 8.483721 7.497788 5.531633 6.346862 3.417464 2.169713 3.934471 1.096250 3.458374 2.190485 7.141561 8.265152 8.046814 9.017723 6.711090 8.309590 8.742252 9.464599 6.892917 8.535117 4.777974 5.402465 6.816278 5.707377 2.516115 5.028593 0.000000 5.008211 5.067552 6.184804 5.865508 2.688792 7.815091 6.822969 8.486115 7.880568 8.050632 7.203566 6.501582 5.472000 3.417457 3.934616 2.169673 3.458488 1.096250 2.190519 8.571019 6.914612 8.535509 9.549847 7.690115 8.967142 8.035632 8.927996 6.446579 8.050110 5.970542 6.903087 5.349582 4.678544 5.028774 2.517757 4.366102 0.000000 6.657795 7.466021 7.133261 7.483769 1.015979 8.759581 8.824117 9.895566 8.815288 9.976889 8.696015 7.410445 7.575630 4.800871 4.059119 4.557927 2.661760 3.373078 2.101847 9.133612 9.255115 9.957246 10.849661 8.205334 9.862420 10.221052 10.892705 7.865194 9.624277 6.561189 7.519823 7.898898 6.708564 4.787763 5.522362 2.469207 3.701977 0.000000 6.657013 7.119835 7.470187 7.491440 1.015987 9.050536 8.568919 10.022265 9.017628 9.832241 8.595763 7.718025 7.297812 4.800640 4.557917 4.058726 3.373161 2.661306 2.101694 9.611482 8.801585 10.118027 11.029527 8.540955 10.089264 9.986549 10.709975 7.712222 9.455586 6.939772 7.994573 7.434103 6.382416 5.521511 4.788725 3.701981 2.468884 1.742621 0.000000 0.6021558 0.2051452 0.1880835 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= 233 233 233 234 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11223 LenP2D= 35652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1201.46764673046 -1201.51084746854 -0.043200738084 -1201.97860596408 -0.467758495537 -1202.01229816836 -0.033692204282 -1202.12077899916 -0.108480830797 -1202.12404512896 -0.003266129800 -1202.12449870678 -0.000453577824 -1202.12464963036 -0.000150923582 -1202.12465991934 -0.000010288971 -1202.12466091061 -0.000000991275 -1202.12464500368 0.000015906930 -1202.12464800087 -0.000002997192 -1202.12464773232 0.000000268553 -1202.12464806769 -0.000000335373 -1202.12464807514 -0.000000007451 -1202.12464807613 -0.000000000985 -1202.12464807629 -0.000000000161 -1202.12464807631 -0.000000000015 -1202.12464807631 -0.000000000002 -1202.12464808 19 1.199145742695e+03 -6.262380581166e+03 2.139512782338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. 9.44492421e-01 -3.01915879e+00 1.07263671e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010552301 -0.129151340 0.000046327 -0.006562288 0.094973412 0.159894604 -0.003924271 0.087971645 -0.162689021 -0.047199757 -0.031667523 0.002556611 -0.013217148 0.010418884 -0.000275761 -0.001388558 -0.003229570 0.002239232 0.000073854 -0.005310730 -0.001535663 -0.001496740 0.002806397 -0.008481201 -0.003260712 -0.007991804 -0.008280602 -0.002889437 0.004578584 0.006683833 -0.005021011 -0.005543226 0.009449202 -0.004289197 0.013868879 -0.001124702 -0.003414688 0.015087575 -0.002694860 0.019870607 -0.007364341 -0.000044260 0.007183334 -0.006764389 -0.014605439 0.005908960 -0.006408780 0.015252579 -0.006152372 0.004046188 -0.017170710 -0.006493954 0.004330044 0.016774240 0.033966255 -0.027417436 0.000902079 0.001183284 -0.000173639 -0.006991215 -0.000215019 0.001792822 0.006796365 0.002962655 0.004201569 -0.002947988 -0.003791172 -0.004468035 -0.004692020 0.005866256 -0.002099676 -0.004062138 -0.004587061 -0.002547655 -0.004746337 0.002291145 0.005035635 0.002337167 -0.004633645 -0.003162674 0.004837416 0.004786859 -0.000797921 0.005540401 -0.005498572 -0.001447923 0.004117936 0.008248162 -0.009316732 0.000722838 0.003862616 0.006712171 -0.001819335 0.004360079 0.007001419 0.000080869 0.007147165 -0.010482916 0.003818695 -0.003231198 0.005584606 -0.003713038 -0.003209544 0.005971293 0.003584600 0.003132784 -0.002427769 -0.004582026 0.003124074 -0.002244170 0.004718195 0.002996713 -0.002216326 -0.001772639 0.002959242 -0.002146546 0.001875764 0.162689021 0.028488321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1202.20152508685 -1202.20181330134 -0.000288214495 -1202.20180078851 0.000012512836 -1202.20181376124 -0.000012972736 -1202.20210203984 -0.000288278594 -1202.20210390512 -0.000001865282 -1202.20210198887 0.000001916248 -1202.20210446888 -0.000002480010 -1202.20210466171 -0.000000192831 -1202.20210466690 -0.000000005189 -1202.20210466779 -0.000000000895 -1202.20210466804 -0.000000000243 -1202.20210466805 -0.000000000014 -1202.20210467 13 1.197060870836e+03 -6.126454083759e+03 2.073303251505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74104 1.22735 0.97818 1.00471 1.13517 0.60207 1.79663 1.79749 1.79640 0.20986 0.20944 0.20767 0.68952 0.70067 0.70796 0.49470 0.47168 0.24949 1.13285 0.85890 0.97868 1.01451 1.24499 1.08345 0.93718 0.50154 0.42721 0.36154 1.13285 0.85890 0.97865 1.01460 1.24422 1.17471 0.84654 0.50191 0.47856 0.31088 1.15974 0.83048 0.84614 0.86564 0.95251 1.03353 0.92430 0.35348 0.27760 0.06290 1.15902 0.83141 0.81131 0.75802 1.03494 1.13304 0.98861 0.30379 0.43954 0.22999 1.17436 0.81405 0.72437 0.58362 0.83233 0.86109 0.90654 0.01704 0.00743 0.15194 1.17436 0.81405 0.72329 0.58977 0.83659 0.85664 0.90682 0.01478 0.01932 0.14626 1.17431 0.81421 0.72331 0.63486 0.89105 0.90630 0.85098 0.15471 0.17089 0.11300 1.17431 0.81421 0.72325 0.62703 0.91639 0.87734 0.85679 0.23822 0.12563 0.11303 1.17431 0.81423 0.72263 0.63697 0.88453 0.90919 0.85537 0.14970 0.15361 0.11497 1.17432 0.81421 0.72326 0.62556 0.91885 0.86972 0.86052 0.22440 0.11744 0.12243 1.17434 0.81416 0.73092 0.65739 0.89821 0.88998 0.84307 0.14589 0.14368 0.11582 1.17434 0.81414 0.73201 0.65253 0.89991 0.92417 0.80627 0.14589 0.16949 0.08787 1.17439 0.81398 0.74121 0.58692 0.80526 0.84902 0.93470 0.07645 0.14686 -0.01770 1.17440 0.81405 0.75604 0.53418 0.86300 0.80060 0.94658 0.05010 0.11815 0.14865 1.17440 0.81405 0.75621 0.53406 0.86419 0.81284 0.93302 0.05288 0.15763 0.10585 1.17432 0.81416 0.74477 0.54553 0.88017 0.84892 0.90368 0.17476 0.23621 0.08333 1.17432 0.81416 0.74472 0.54560 0.87927 0.84278 0.91079 0.17192 0.20858 0.11557 1.17447 0.81412 0.77269 0.30727 0.81040 0.79135 0.94708 0.01348 0.09015 -0.23488 0.51703 0.27151 0.51632 0.27598 0.51398 0.24792 0.51663 0.28073 0.51611 0.27488 0.51578 0.27474 0.51425 0.26639 0.51632 0.28407 0.51625 0.27553 0.51559 0.27643 0.51303 0.29104 0.51084 0.22872 0.51160 0.23137 0.51283 0.29355 0.50814 0.21591 0.50773 0.21371 0.51370 0.25696 0.51369 0.25683 0.49419 0.19222 0.49418 0.19213 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.979945 -0.540859 -0.541834 -0.306315 -0.689670 -0.072765 -0.081874 -0.433629 -0.466208 -0.415523 -0.450716 -0.413451 -0.406630 -0.111094 -0.205744 -0.205127 -0.405852 -0.407709 0.513874 0.211459 0.207700 0.238109 0.202644 0.209011 0.209481 0.219353 0.199609 0.208213 0.207977 0.195926 0.260444 0.257028 0.193623 0.275944 0.278566 0.229337 0.229473 0.313589 0.313697 0.00000 1.42472692e+00 -3.12153058e+00 4.66696797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6213 -7.9341 1.1862 8.8018 -86.3039 -137.4636 -116.9303 -11.9753 2.6011 2.7940 27.2620 -23.8977 -3.3644 -11.9753 2.6011 2.7940 173.0632 -64.0599 24.7979 18.3980 -93.8033 20.4155 24.4904 -27.0115 6.1909 1.2457 -4737.2323 -1600.9838 -941.5006 -524.7723 18.7271 -100.7873 33.9344 -47.9655 54.2653 -1085.8967 -996.2911 -448.5856 1.8276 -28.7365 -52.8908 0 -1202.2021047 9.38E-9 2.509E-5 20.2686624,-17.767337,-2.5013254,-8.9033303,1.9338447,2.0772548 C01 [X(C14H20N2O2S1)] 1.4247269 -3.1215306 0.4666968 @ -0.000080887 0.000086540 0.000079223 0.000010192 -0.000027565 -0.000038084 0.000002155 0.000026010 -0.000052844 -0.000012002 -0.000079433 -0.000002636 0.000021195 -0.000012284 -0.000002473 -0.000016121 -0.000004161 0.000008936 -0.000011917 0.000009991 -0.000003507 0.000007976 -0.000004361 0.000009944 0.000009219 0.000007904 -0.000006491 0.000011697 -0.000012290 -0.000005694 0.000004492 0.000009454 0.000011244 0.000009639 0.000049125 0.000036314 0.000020133 0.000014495 -0.000033243 0.000116801 -0.000096434 0.000029489 -0.000048292 0.000026218 -0.000001339 -0.000033424 0.000034296 -0.000012382 0.000020775 -0.000013560 0.000007291 0.000021420 -0.000016876 -0.000010625 -0.000033570 0.000019283 -0.000006562 0.000003332 -0.000001125 0.000000545 0.000003753 -0.000000163 0.000001677 0.000000168 0.000000905 -0.000000774 0.000001634 0.000010288 0.000004734 -0.000004998 0.000002276 -0.000001794 0.000000946 -0.000001564 -0.000006069 -0.000005648 -0.000002285 0.000004979 -0.000000134 0.000002604 0.000006221 -0.000003516 0.000001827 0.000003402 0.000004092 -0.000000958 0.000002719 -0.000006535 -0.000007250 -0.000010608 -0.000005540 -0.000006513 -0.000003761 -0.000002326 -0.000005509 0.000006916 -0.000003530 0.000001312 0.000004874 0.000005666 -0.000003852 -0.000000620 0.000002726 -0.000006766 -0.000002199 -0.000002904 0.000001096 -0.000001843 0.000000603 -0.000001519 -0.000004945 -0.000004484 0.000000252 -0.000004775 -0.000002788 0.000000592 -0.000005241 260.22699999999986 AuxInfo=1/0/N:8,10,9,11,17,18,15,16,12,13,6,7,19,14,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:39SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;s6;s7s8;s7s9;s4s6;s4s7;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000014380 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:8,10,9,11,17,18,15,16,12,13,6,7,19,14,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:39SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;s6;s7s8;s7s9;s4s6;s4s7;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4337.inp" -scrdir="/scratch/" chk=000014380-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 000014380 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000078 0.074616 0.027620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.762764e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.8878271833 238 548 238 75 75 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 39 39 39 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 0 260.22699999999986 AuxInfo=1/0/N:8,10,9,11,17,18,15,16,12,13,6,7,19,14,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:39SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;s6;s7s8;s7s9;s4s6;s4s7;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628460 0.000000 1.629216 2.861329 0.000000 1.876815 2.783760 2.786814 0.000000 6.077903 6.735194 6.743933 6.926329 0.000000 4.175931 5.235181 4.397901 2.492730 8.392101 0.000000 4.188543 4.474155 5.270250 2.493950 8.188170 2.781520 0.000000 4.433247 5.091123 4.707704 2.744625 9.428726 1.552045 2.603555 0.000000 5.140335 6.103699 5.653458 3.372843 8.442215 1.548819 2.601743 2.536465 0.000000 4.532045 4.766843 5.276650 2.821963 9.379313 2.596259 1.552122 1.567905 2.933812 0.000000 5.056364 5.681539 5.980401 3.301348 8.174357 2.586645 1.555050 3.031686 1.561361 2.554262 0.000000 2.800381 4.101957 3.079835 1.478851 7.026874 1.564813 3.043437 2.579762 2.593251 3.280410 3.171953 0.000000 2.790601 3.117233 4.100269 1.478277 6.899671 3.106560 1.560267 3.229071 3.351550 2.580397 2.598645 2.526205 0.000000 1.879177 2.824906 2.830380 3.057603 4.198749 5.086407 4.990400 5.754885 5.685105 5.783118 5.509696 3.571151 3.489059 0.000000 2.840339 4.088460 3.114609 3.830050 3.730451 5.347422 5.835433 6.287582 5.939327 6.593618 6.057459 3.814253 4.471909 1.407939 0.000000 2.838584 3.093754 4.083264 3.851847 3.730313 5.994751 5.269907 6.566055 6.355193 6.278902 5.851639 4.597989 3.761828 1.407880 2.467432 0.000000 4.150857 5.215917 4.497747 5.056626 2.447554 6.440239 6.790883 7.494828 6.802438 7.725823 6.844892 4.977939 5.460924 2.420989 1.405736 2.838313 0.000000 4.149745 4.480026 5.214638 5.073533 2.447373 6.986902 6.312833 7.730106 7.168636 7.459906 6.664430 5.600846 4.897765 2.421071 2.838456 1.405784 2.464208 0.000000 4.687565 5.392498 5.400730 5.592961 1.390340 7.195317 7.013625 8.156502 7.380629 8.124964 7.130672 5.774724 5.654274 2.808409 2.461674 2.461545 1.429334 1.429208 0.000000 4.806703 6.007907 4.673090 3.350719 8.875465 1.108942 3.878607 2.175729 2.162946 3.527887 3.523855 2.152809 4.164940 5.688753 5.719551 6.738084 6.798498 7.674587 7.713917 0.000000 4.855010 4.822447 6.099666 3.373375 8.541844 3.874808 1.109515 3.542130 3.514012 2.175310 2.162881 4.106660 2.135936 5.558437 6.533938 5.576856 7.397720 6.569536 7.425169 4.960935 0.000000 4.021676 4.634747 4.052872 2.674956 9.492703 2.180022 3.291559 1.103735 3.486698 2.201716 3.977251 2.696758 3.513823 5.577083 6.125653 6.488510 7.432871 7.734615 8.165168 2.577118 4.194321 0.000000 5.513080 6.161857 5.654464 3.844449 10.421282 2.169047 3.386708 1.107695 2.859960 2.203080 3.546284 3.500092 4.260382 6.827724 7.283368 7.656777 8.471187 8.794389 9.174826 2.388203 4.211289 1.781461 0.000000 5.414486 6.549402 5.860091 3.844612 7.928436 2.189427 3.428281 3.501697 1.107203 3.983762 2.207478 2.821313 3.883871 5.631582 5.655777 6.320500 6.353999 6.952266 6.974774 2.490905 4.297232 4.337139 3.829978 0.000000 6.113552 7.020232 6.525210 4.303747 9.515388 2.159760 3.252150 2.756656 1.107650 3.231124 2.198182 3.524093 4.278667 6.769908 7.005835 7.449447 7.874318 8.271675 8.475771 2.435121 4.035758 3.790962 2.631711 1.772656 0.000000 4.313990 4.221497 5.088621 2.922597 9.566959 3.389714 2.183163 2.200937 3.966366 1.105083 3.509370 3.752328 2.746373 5.764163 6.721457 6.202816 7.915572 7.481190 8.265571 4.278564 2.530183 2.317495 2.870555 4.974071 4.318354 0.000000 5.634352 5.792932 6.368837 3.910463 10.292232 3.278103 2.164643 2.205497 3.267889 1.107940 2.814908 4.238916 3.507559 6.835618 7.635058 7.260235 8.721665 8.396493 9.078861 4.089539 2.421010 2.964796 2.320542 4.362118 3.226361 1.778517 0.000000 5.088042 5.749821 6.134438 3.562822 7.340092 3.268211 2.182346 3.975336 2.209292 3.499433 1.107537 3.443901 2.703192 5.155386 5.647419 5.340574 6.243748 5.968837 6.398276 4.159270 2.572456 4.825409 4.581934 2.347906 2.986545 4.332153 3.846928 0.000000 6.089314 6.582836 7.026755 4.313721 9.092620 3.391258 2.174409 3.574254 2.193365 2.914035 1.107179 4.217751 3.502889 6.572598 7.147704 6.821718 7.890024 7.597130 8.105881 4.222558 2.358126 4.608830 3.820888 2.842487 2.313221 3.890759 2.737316 1.770090 0.000000 3.193893 4.576474 3.594046 2.169705 6.231927 2.203942 3.415611 3.497034 2.642052 4.035660 3.173761 1.116519 2.816601 3.334462 3.340241 4.289239 4.290214 5.063848 5.075100 2.678236 4.399697 3.776904 4.338164 2.445901 3.677507 4.610084 4.916328 3.102459 4.249061 0.000000 2.774793 4.223813 2.438059 2.082188 7.221015 2.197761 4.043985 3.047553 3.478751 4.023497 4.243434 1.104289 3.423575 3.676803 3.701912 4.913039 4.960966 5.919057 5.954020 2.313191 5.102763 2.809363 3.869618 3.624165 4.277433 4.342134 4.996608 4.535645 5.258836 1.802796 0.000000 2.813577 2.523723 4.276597 2.083917 7.132009 4.048875 2.195396 3.862101 4.387271 2.973396 3.510317 3.427750 1.104567 3.644538 4.854223 3.671129 5.840165 4.902922 5.875204 5.093823 2.334803 3.959406 4.887285 4.978641 5.243372 2.732883 3.851762 3.616240 4.261265 3.806232 4.164231 0.000000 3.122741 3.586913 4.498931 2.168055 6.023667 3.599648 2.193141 4.084824 3.527218 3.517273 2.679535 2.859751 1.116812 3.166518 4.058452 3.229337 4.818928 4.146474 4.867035 4.602565 2.590276 4.463701 5.072217 3.772280 4.544938 3.819043 4.335238 2.312652 3.606996 2.697241 3.800050 1.803782 0.000000 2.948501 4.412390 2.659931 3.830407 4.626749 5.023004 6.016842 6.005972 5.798361 6.564954 6.184522 3.526192 4.772429 2.174555 1.095128 3.451502 2.183337 3.932808 3.461121 5.203395 6.847776 5.758923 6.931853 5.505950 6.799017 6.725328 7.612101 5.918537 7.288155 3.165692 3.130524 5.254479 4.536147 0.000000 2.943463 2.624274 4.396298 3.866781 4.627647 6.174945 5.013705 6.507423 6.526933 5.995814 5.824273 4.900924 3.532287 2.173278 3.450702 1.095118 3.932626 2.184478 3.461686 7.027064 5.146261 6.418259 7.605270 6.656515 7.582239 5.780508 6.935277 5.393286 6.714940 4.769633 5.304851 3.138619 3.152319 4.340874 0.000000 5.010017 6.190618 5.090843 5.839881 2.688799 6.933666 7.593239 8.103907 7.283169 8.483720 7.497787 5.531632 6.346862 3.417463 2.169712 3.934470 1.096250 3.458373 2.190485 7.141562 8.265152 8.046813 9.017722 6.711090 8.309590 8.742252 9.464598 6.892917 8.535116 4.777974 5.402465 6.816278 5.707377 2.516114 5.028593 0.000000 5.008211 5.067553 6.184804 5.865508 2.688792 7.815091 6.822969 8.486115 7.880568 8.050632 7.203566 6.501582 5.472001 3.417457 3.934615 2.169673 3.458488 1.096249 2.190518 8.571019 6.914612 8.535508 9.549847 7.690115 8.967142 8.035632 8.927996 6.446579 8.050110 5.970543 6.903088 5.349582 4.678544 5.028774 2.517757 4.366101 0.000000 6.657795 7.466021 7.133261 7.483769 1.015979 8.759581 8.824117 9.895566 8.815287 9.976889 8.696015 7.410445 7.575630 4.800871 4.059118 4.557927 2.661760 3.373078 2.101848 9.133612 9.255115 9.957245 10.849661 8.205334 9.862420 10.221053 10.892704 7.865193 9.624277 6.561190 7.519824 7.898898 6.708564 4.787763 5.522362 2.469207 3.701977 0.000000 6.657013 7.119836 7.470187 7.491440 1.015987 9.050536 8.568919 10.022265 9.017627 9.832240 8.595762 7.718025 7.297812 4.800640 4.557916 4.058725 3.373161 2.661305 2.101693 9.611481 8.801585 10.118026 11.029526 8.540954 10.089264 9.986549 10.709975 7.712221 9.455586 6.939772 7.994573 7.434103 6.382416 5.521510 4.788725 3.701980 2.468883 1.742621 0.000000 C14H20N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:8,10,9,11,17,18,15,16,12,13,6,7,19,14,5,4,2,3,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:39SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;s6;s7s8;s7s9;s4s6;s4s7;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6021558 0.2051452 0.1880835 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= 12561 NPrTT= 62586 LenC2= 11223 LenP2D= 35652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.09D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 231 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1201.51025335273 -1201.18160005713 0.328653295601 -1201.66875744084 -0.487157383709 -1201.88215038218 -0.213392941344 -1202.16733547759 -0.285185095409 -1202.19018554739 -0.022850069796 -1202.19923951670 -0.009053969316 -1202.20128601671 -0.002046500013 -1202.20165947860 -0.000373461890 -1202.20173498621 -0.000075507603 -1202.20173967818 -0.000004691975 -1202.20195930634 -0.000219628159 -1202.20196227415 -0.000002967803 -1202.20196185141 0.000000422738 -1202.20196237494 -0.000000523537 -1202.20196239915 -0.000000024204 -1202.20196240247 -0.000000003320 -1202.20196240294 -0.000000000468 -1202.20196240306 -0.000000000127 -1202.20196240305 0.000000000017 -1202.20196240305 -0.000000000002 -1202.20196240 21 1.197061801430e+03 -6.126455510428e+03 2.073303919412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 810000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.42D+02 8.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.16D+02 4.40D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.19D-01 1.12D-01. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D-04 1.73D-03. 74 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.52D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.56D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.34D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 552 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.580 25.673 165.335 1.301 -0.783 176.757 407.110 65.748 320.592 3.295 -2.447 406.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4741.700S 2017-04-20T08:10:04.000+02:00 -88.28269 -18.74887 -18.74829 -14.03050 -14.02042 -9.97587 -9.94150 -9.92977 -9.92933 -9.92312 -9.92246 -9.92230 -9.92215 -9.90495 -9.90249 -9.89089 -9.88984 -9.88383 -9.88141 -7.87363 -5.89360 -5.89134 -5.89116 -0.95873 -0.86513 -0.86412 -0.83802 -0.78825 -0.74369 -0.70516 -0.69837 -0.69601 -0.65955 -0.63143 -0.60915 -0.58543 -0.58019 -0.54851 -0.54515 -0.50248 -0.49479 -0.49129 -0.47689 -0.46001 -0.44105 -0.42542 -0.41516 -0.41151 -0.40726 -0.40610 -0.39891 -0.39601 -0.37425 -0.36717 -0.36585 -0.36185 -0.35276 -0.34690 -0.32454 -0.32261 -0.31873 -0.31015 -0.30312 -0.29578 -0.28447 -0.26277 -0.26117 -0.25079 -0.24615 -0.24082 -0.22623 -0.22516 -0.22223 -0.19986 -0.18860 -0.06990 -0.05726 -0.05600 0.00036 0.01643 0.02670 0.04317 0.07635 0.08682 0.08732 0.08965 0.09509 0.10075 0.10844 0.10914 0.11239 0.11964 0.12943 0.13814 0.14495 0.14837 0.15025 0.15612 0.15765 0.16456 0.17079 0.17873 0.18556 0.19507 0.19791 0.20553 0.20783 0.21948 0.22621 0.23134 0.23358 0.24232 0.26184 0.27016 0.27330 0.28591 0.28959 0.29140 0.29765 0.30568 0.31027 0.31582 0.32399 0.33004 0.33311 0.33558 0.34352 0.34701 0.35362 0.36611 0.36735 0.37500 0.38005 0.38223 0.39131 0.40052 0.41143 0.41430 0.42525 0.42834 0.43293 0.43945 0.45335 0.45853 0.46595 0.46845 0.48107 0.48330 0.49016 0.49578 0.49809 0.51286 0.52079 0.53097 0.55946 0.57355 0.59383 0.60011 0.61028 0.61239 0.63267 0.64047 0.64758 0.66577 0.67499 0.69275 0.71188 0.73001 0.74643 0.76724 0.78308 0.79968 0.81821 0.82435 0.85617 0.87926 0.89044 0.89944 0.90484 0.90892 0.94020 0.94298 0.95704 0.97938 0.99326 1.00059 1.01009 1.01348 1.02995 1.04211 1.06119 1.07620 1.08327 1.08906 1.10187 1.11561 1.15720 1.17843 1.18581 1.19977 1.20484 1.23007 1.23074 1.24298 1.25519 1.31652 1.33845 1.38108 1.40117 1.43712 1.45635 1.46310 1.53271 1.59155 1.67543 5.09452 5.13123 5.18617 7.44290 22.26438 22.45252 22.52244 22.55813 22.57207 22.58843 22.61423 22.63178 22.66195 22.68151 22.68497 22.69353 22.73465 22.75979 31.47072 31.50194 41.46743 41.46928 191.68986 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.979944 -0.540869 -0.541874 -0.306429 -0.689717 -0.072677 -0.081435 -0.433503 -0.466286 -0.415937 -0.450934 -0.413334 -0.406654 -0.111016 -0.205767 -0.205073 -0.405737 -0.407807 0.513924 0.211464 0.207671 0.238080 0.202617 0.209021 0.209486 0.219392 0.199715 0.208240 0.208026 0.195876 0.260419 0.257027 0.193623 0.275914 0.278516 0.229315 0.229488 0.313591 0.313699 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 S O O N N C C C C C C C C C C C C C C 0.979944 -0.540869 -0.541874 -0.306429 -0.062427 0.138787 0.126236 0.007195 -0.047779 0.003170 -0.034669 0.042961 0.043995 -0.111016 0.070147 0.073443 -0.176422 -0.178319 0.513924 0.00000 -1.40139989e+00 -3.16671739e+00 -8.36664636e-03 2.53579633e+02 2.56732737e+01 1.65335468e+02 1.30146614e+00 -7.82948330e-01 1.76756591e+02 -20.8788 -5.7863 -5.1284 -0.0018 -0.0006 0.0010 11.6423 25.3233 40.6209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0566 25.0417 40.4685 64.9267 78.7542 126.7821 128.0864 159.1860 197.8679 212.2831 225.2973 253.6694 277.0249 294.1578 305.6238 352.2102 358.9144 382.9777 401.5468 402.8106 410.2630 412.1118 416.8931 425.5471 443.2886 510.4973 515.6139 531.9032 596.5611 623.4081 713.0852 717.6828 740.6502 761.0646 782.7621 798.7286 811.8560 813.8115 817.5912 832.8043 841.3569 861.8887 887.7556 925.1232 938.2104 951.2714 962.6652 965.2388 970.0948 982.5031 989.1751 1007.9094 1020.8131 1049.3861 1082.1067 1092.4832 1096.0021 1120.3314 1128.6258 1152.1212 1161.4991 1181.5966 1197.5033 1204.8428 1228.8895 1240.8357 1266.5596 1296.7603 1298.5978 1301.9163 1311.1169 1318.5178 1318.6099 1325.2133 1333.4243 1343.5065 1347.9191 1358.9908 1362.1727 1396.4231 1430.4791 1456.7986 1464.7854 1471.2510 1474.3949 1478.9449 1487.5126 1491.8894 1583.7041 1613.4982 1647.6550 2887.3279 2891.5752 2965.5837 2973.4383 2974.7542 2989.1890 2990.0910 3005.5620 3017.2643 3040.8446 3043.6690 3047.9371 3051.6712 3068.8736 3130.1647 3132.1628 3157.4233 3160.5874 3563.1920 3702.2712 3.4305 5.0147 3.7607 2.0408 4.7424 5.6031 5.6034 5.4780 4.5642 1.9701 8.6226 3.6251 4.7712 3.1694 5.0591 2.6077 4.1265 2.2194 2.3530 1.1905 3.3726 2.6269 1.4968 4.4242 6.8050 3.9714 3.2583 4.4610 7.1927 6.9209 3.2365 2.9505 4.3129 1.4258 2.5736 7.9833 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