Gaussian 09 GINC-KIMIK2076 CBGUSER 000005476 EM64L-G09RevD.01 14-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 298.3179999999998 1 1 AuxInfo=1/0/N:10,11,15,18,19,16,17,20,21,8,6,5,9,7,13,14,12,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.4/rA:43SSON4CCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s7;s6s8;s4;s4;s9;s1s12;s2s12;s3;s13;s14;s16;s17;s1s18;s2s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28317.inp" -scrdir="/scratch/" chk=000005476.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 000005476 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 32 32 16 14 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 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 13 20 14 21 7 15 5 6 10 11 7 22 23 9 24 25 8 26 9 27 28 12 29 30 31 32 33 34 13 14 16 17 35 36 37 18 38 19 39 20 40 21 41 42 43 1.696 1.7123 1.6961 1.7124 1.4268 1.42 1.5341 1.5413 1.5302 1.5286 1.5297 1.0968 1.0978 1.5027 1.0983 1.0922 1.5303 1.0972 1.5012 1.0894 1.0994 1.3402 1.0941 1.094 1.0939 1.0921 1.0939 1.0942 1.4454 1.4454 1.3566 1.3567 1.0937 1.0949 1.0943 1.4248 1.0828 1.4248 1.0827 1.3775 1.0822 1.3775 1.0822 1.0809 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 13 14 7 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 9 9 24 3 3 3 5 5 8 7 7 7 9 9 27 6 6 8 4 4 4 29 29 30 4 4 4 32 32 33 9 9 13 1 1 12 2 2 12 3 3 3 35 35 36 13 13 18 14 14 19 16 16 20 17 17 21 1 1 18 2 2 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 21 15 6 10 11 10 11 11 7 22 23 22 23 23 9 24 25 24 25 25 5 8 26 8 26 26 9 27 28 27 28 28 8 12 12 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 12 16 16 12 17 17 35 36 37 36 37 37 18 38 38 19 39 39 20 40 40 21 41 41 18 42 42 19 43 43 90.8083 90.8021 111.4196 109.9722 108.5584 111.1133 108.7393 110.5914 107.7863 112.0987 108.0167 107.4416 111.2816 110.3702 107.434 113.471 106.1096 105.4744 108.1634 116.2084 106.7849 107.7002 108.9721 108.1724 112.3997 109.2037 110.2715 110.8418 110.2161 109.0796 113.6799 108.2464 104.4891 114.6324 122.5897 122.7665 108.4597 108.3389 108.5885 110.5892 110.3729 110.4209 109.5336 108.3246 108.2858 110.4351 109.8483 110.3665 118.4792 118.4575 123.0633 118.3913 114.1556 127.4531 118.3875 114.1547 127.4577 110.9533 112.287 107.5544 111.138 106.8687 107.7686 110.9384 124.8296 124.232 110.9385 124.8339 124.2276 112.0572 124.5765 123.3662 112.0633 124.5805 123.3562 112.0405 120.342 127.6175 112.0414 120.3328 127.6258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 21 21 14 14 15 15 15 7 7 7 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 3 3 3 5 5 5 26 26 26 7 7 27 27 28 28 6 6 8 8 9 9 14 14 9 9 13 13 1 1 12 12 2 2 12 12 13 13 38 38 14 14 39 39 16 16 40 40 17 17 41 41 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 20 20 14 14 21 21 7 7 7 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 16 18 42 12 17 19 43 5 8 26 35 36 37 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 8 26 3 8 26 3 8 26 8 12 8 12 8 12 9 27 28 9 27 28 9 27 28 6 12 6 12 6 12 13 14 13 14 1 16 1 16 2 17 2 17 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 1 42 1 42 2 43 2 43 -179.9898 -0.0117 0.0039 179.9864 -179.9922 -0.0103 0.0049 179.9835 177.8205 -59.9917 59.9058 83.0926 -41.9564 -160.3534 -53.1492 -176.1046 68.274 -172.0034 65.0412 -50.5801 69.6342 -53.3213 -168.9426 51.0084 -67.6211 179.3094 169.7515 51.122 -61.9475 -72.0819 169.2886 56.2192 179.576 -60.3428 59.6104 59.9482 -179.9706 -60.0173 -59.9765 60.1047 -179.9421 -64.2763 56.2382 175.9444 58.1493 178.6639 -61.6299 176.8962 -62.5892 57.117 175.4549 55.4117 -67.2982 -63.4539 176.5029 53.793 55.7297 -64.3135 172.9766 -51.4137 127.3875 66.0265 -115.1723 -173.9575 4.8438 -172.0427 61.2198 -52.953 -52.7393 -179.4768 66.3504 69.3671 -57.3704 -171.5432 51.0289 -127.7699 175.8285 -2.9704 -68.5614 112.6397 1.2946 -178.6833 179.9987 0.0209 90.0051 -89.9697 -90.0181 90.0071 89.9538 -90.0254 -90.023 89.9978 0.0159 -179.9228 179.9917 0.0529 0.0127 -179.9291 179.9927 0.0508 -0.0127 -179.9726 179.9265 -0.0334 -0.0088 -179.9789 179.9335 -0.0366 0.0042 -179.9767 179.9647 -0.0162 0.0013 -179.9754 179.9718 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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 43 43 43 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= 15931 NPrTT= 78320 LenC2= 14262 LenP2D= 44286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00232 0.00277 0.00361 0.00533 0.00575 0.00951 0.01026 0.01360 0.01433 0.01934 0.01969 0.02103 0.02103 0.02137 0.02179 0.02188 0.02229 0.02330 0.02358 0.02539 0.02721 0.02982 0.03843 0.04080 0.04307 0.04407 0.04593 0.04726 0.04823 0.04940 0.05062 0.05767 0.05771 0.05778 0.05797 0.05834 0.06160 0.06810 0.06993 0.08010 0.08398 0.08640 0.09032 0.09450 0.10057 0.10148 0.10714 0.13458 0.13716 0.14193 0.15250 0.15548 0.15988 0.15997 0.15999 0.16000 0.16001 0.16003 0.16005 0.16006 0.16013 0.16069 0.16088 0.16120 0.16383 0.17704 0.18931 0.20483 0.22114 0.22214 0.23868 0.24012 0.24584 0.24981 0.26592 0.26706 0.28069 0.28421 0.28636 0.29302 0.29630 0.29879 0.31251 0.31778 0.32537 0.33422 0.33765 0.33819 0.33931 0.33970 0.34047 0.34142 0.34271 0.34330 0.34347 0.34353 0.34362 0.34368 0.34395 0.34428 0.34608 0.34787 0.35128 0.35660 0.35678 0.35725 0.35741 0.35839 0.35881 0.35892 0.38535 0.39538 0.40732 0.41666 0.42608 0.43886 0.47206 0.47474 0.50675 0.51402 0.55755 0.64899 RFO step: Lambda=-8.29501714D-08. 1 2 0.00082802 0.00000031 0.00000022 0.00000005 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 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 A80 A81 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 3.45304 3.38084 3.45329 3.38263 2.75881 2.78304 2.90330 2.98642 2.87990 2.88068 2.91623 2.08352 2.08663 2.84540 2.09186 2.07969 2.92933 2.10334 2.87263 2.07840 2.10029 2.63053 2.08034 2.08090 2.08000 2.07595 2.08060 2.08033 2.79432 2.78699 2.63711 2.63688 2.09069 2.09468 2.07805 2.71703 2.06527 2.71593 2.06471 2.62101 2.06358 2.61970 2.06340 2.05762 2.05755 1.57956 1.58078 1.99771 1.91164 1.89801 1.93601 1.89699 1.91550 1.90517 1.98704 1.88649 1.87231 1.93279 1.88501 1.89765 1.92005 1.82018 1.84564 1.97074 1.98749 1.90819 1.76746 1.97913 1.91785 1.93844 1.94242 1.91497 1.94360 1.92861 1.86473 1.95141 1.89897 1.87278 1.95384 2.14022 2.18911 1.90512 1.90631 1.90463 1.91705 1.91604 1.91456 1.90888 1.90031 1.89837 1.92619 1.90741 1.92240 2.14230 2.15157 1.98922 2.12010 1.91466 2.24465 2.12670 1.91289 2.23980 1.94822 1.93749 1.83937 1.91368 1.90923 1.91439 1.99786 2.13205 2.15328 1.99938 2.13048 2.15326 1.98051 2.15800 2.14464 1.98152 2.15751 2.14415 1.95157 2.07726 2.25413 1.94990 2.07715 2.25613 3.08517 0.02926 -0.01750 -3.13852 3.07225 0.01687 -0.00453 3.14085 2.91798 -1.28746 0.86264 1.20146 -0.93937 -3.01081 -0.92494 -3.08016 1.15952 -2.99575 1.13221 -0.91129 1.19210 -0.96313 -3.00662 0.98335 -1.13473 3.13679 3.05479 0.93672 -1.07495 -1.14602 3.01909 1.00741 3.13371 -1.05322 1.03970 1.05371 -3.13323 -1.04031 -1.03512 1.06114 -3.12913 -1.14047 0.96556 3.06070 0.97430 3.08033 -1.10772 3.05165 -1.12550 0.96963 3.00149 0.89479 -1.24429 -1.15184 3.02465 0.88557 0.92425 -1.18245 2.96166 -1.04567 2.10308 0.97975 -2.15469 -3.11376 0.03499 -2.88426 1.21906 -0.81283 -0.90764 -3.08750 1.16380 1.24724 -0.93262 -2.96452 1.01276 -2.13623 -3.10339 0.03081 -1.03804 2.09615 0.25659 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0.00003 -0.00004 0.00007 0.00003 -0.00002 0.00000 -0.00015 0.00016 0.00004 0.00004 0.00004 -0.00003 -0.00004 -0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00008 -0.00009 0.00022 0.00008 -0.00029 0.00008 0.00007 -0.00016 0.00007 0.00000 0.00001 -0.00007 -0.00001 0.00001 -0.00003 -0.00002 0.00006 -0.00006 -0.00004 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00009 0.00014 -0.00006 -0.00003 0.00009 0.00002 0.00003 0.00011 -0.00007 -0.00023 -0.00015 0.00036 0.00000 -0.00080 -0.00085 -0.00082 -0.00071 -0.00066 -0.00068 0.00007 0.00012 0.00006 -0.00004 0.00001 -0.00005 -0.00005 0.00000 -0.00006 -0.00008 -0.00010 -0.00026 0.00002 0.00000 -0.00015 0.00004 0.00003 -0.00013 0.00009 0.00010 0.00009 0.00000 0.00001 0.00000 0.00004 0.00005 0.00004 0.00025 0.00022 0.00027 0.00019 0.00016 0.00021 0.00023 0.00020 0.00025 -0.00003 0.00002 0.00007 -0.00007 -0.00002 0.00002 -0.00005 0.00000 0.00005 -0.00008 -0.00016 0.00001 -0.00007 0.00001 -0.00006 -0.00013 -0.00019 -0.00017 -0.00014 -0.00019 -0.00017 -0.00020 -0.00025 -0.00023 0.00019 0.00027 0.00022 0.00030 0.00026 0.00034 -0.00026 -0.00022 -0.00035 -0.00031 0.00068 0.00069 0.00065 0.00066 -0.00053 -0.00061 -0.00050 -0.00058 -0.00017 0.00005 -0.00019 0.00003 -0.00009 0.00011 -0.00002 0.00018 0.00026 0.00015 0.00004 -0.00008 0.00037 0.00004 0.00017 -0.00017 -0.00023 -0.00002 -0.00012 0.00009 -0.00048 -0.00008 -0.00015 0.00025 3.45274 3.38096 3.45294 3.38267 2.75874 2.78297 2.90331 2.98631 2.87986 2.88066 2.91628 2.08351 2.08663 2.84546 2.09183 2.07969 2.92933 2.10334 2.87260 2.07838 2.10027 2.63043 2.08034 2.08090 2.08001 2.07595 2.08060 2.08033 2.79448 2.78710 2.63710 2.63692 2.09071 2.09468 2.07803 2.71704 2.06526 2.71590 2.06470 2.62097 2.06358 2.61970 2.06340 2.05762 2.05754 1.57957 1.58081 1.99774 1.91167 1.89805 1.93593 1.89705 1.91542 1.90519 1.98706 1.88646 1.87233 1.93276 1.88499 1.89771 1.92003 1.82028 1.84564 1.97071 1.98735 1.90829 1.76750 1.97909 1.91792 1.93839 1.94240 1.91498 1.94352 1.92865 1.86469 1.95148 1.89900 1.87276 1.95384 2.14006 2.18926 1.90516 1.90636 1.90466 1.91701 1.91600 1.91451 1.90887 1.90032 1.89837 1.92616 1.90740 1.92243 2.14231 2.15165 1.98912 2.12032 1.91474 2.24435 2.12679 1.91296 2.23963 1.94829 1.93749 1.83938 1.91361 1.90922 1.91440 1.99782 2.13203 2.15333 1.99932 2.13044 2.15336 1.98050 2.15801 2.14464 1.98152 2.15754 2.14412 1.95153 2.07717 2.25426 1.94984 2.07712 2.25622 3.08519 0.02929 -0.01738 -3.13859 3.07202 0.01672 -0.00418 3.14085 2.91718 -1.28831 0.86182 1.20075 -0.94004 -3.01149 -0.92487 -3.08004 1.15959 -2.99579 1.13222 -0.91134 1.19205 -0.96313 -3.00669 0.98327 -1.13482 3.13653 3.05481 0.93672 -1.07511 -1.14598 3.01911 1.00728 3.13380 -1.05312 1.03979 1.05370 -3.13322 -1.04030 -1.03507 1.06119 -3.12908 -1.14022 0.96578 3.06097 0.97449 3.08049 -1.10752 3.05188 -1.12530 0.96988 3.00146 0.89481 -1.24422 -1.15191 3.02462 0.88560 0.92420 -1.18245 2.96171 -1.04575 2.10292 0.97976 -2.15475 -3.11375 0.03492 -2.88440 1.21888 -0.81300 -0.90778 -3.08769 1.16362 1.24704 -0.93287 -2.96475 1.01295 -2.13596 -3.10317 0.03111 -1.03778 2.09649 0.25633 -2.90104 -2.87720 0.24861 0.78988 -2.45498 -2.33728 0.70104 0.73988 -2.50538 -2.41623 0.62169 -0.03474 3.10777 -3.08281 0.05969 -0.02551 3.12799 -3.07366 0.07984 0.02266 -3.12842 -3.11985 0.01225 0.02340 -3.12234 -3.13028 0.00717 0.00126 3.11987 -3.13093 -0.01232 -0.00937 3.12835 3.13633 -0.00914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.004411 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 13 20 14 21 7 15 5 6 10 11 7 22 23 9 24 25 8 26 9 27 28 12 29 30 31 32 33 34 13 14 16 17 35 36 37 18 38 19 39 20 40 21 41 42 43 1.8273 1.7891 1.8274 1.79 1.4599 1.4727 1.5364 1.5803 1.524 1.5244 1.5432 1.1026 1.1042 1.5057 1.107 1.1005 1.5501 1.113 1.5201 1.0998 1.1114 1.392 1.1009 1.1012 1.1007 1.0985 1.101 1.1009 1.4787 1.4748 1.3955 1.3954 1.1063 1.1085 1.0997 1.4378 1.0929 1.4372 1.0926 1.387 1.092 1.3863 1.0919 1.0888 1.0888 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 13 14 7 5 5 5 6 6 10 4 4 4 7 7 22 4 4 4 9 9 24 3 3 3 5 5 8 7 7 7 9 9 27 6 6 8 4 4 4 29 29 30 4 4 4 32 32 33 9 9 13 1 1 12 2 2 12 3 3 3 35 35 36 13 13 18 14 14 19 16 16 20 17 17 21 1 1 18 2 2 19 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 21 15 6 10 11 10 11 11 7 22 23 22 23 23 9 24 25 24 25 25 5 8 26 8 26 26 9 27 28 27 28 28 8 12 12 29 30 31 30 31 31 32 33 34 33 34 34 13 14 14 12 16 16 12 17 17 35 36 37 36 37 37 18 38 38 19 39 39 20 40 40 21 41 41 18 42 42 19 43 43 90.5022 90.5721 114.4605 109.5291 108.7481 110.9251 108.6896 109.75 109.158 113.8492 108.0878 107.2754 110.7408 108.0033 108.7276 110.0109 104.2888 105.7473 112.9151 113.8746 109.3311 101.2678 113.3961 109.8845 111.0642 111.2925 109.72 111.36 110.5013 106.8411 111.8078 108.8031 107.3022 111.9468 122.6253 125.4265 109.1555 109.2237 109.1272 109.8386 109.781 109.6961 109.371 108.8796 108.7683 110.3623 109.2865 110.1456 122.7447 123.2759 113.9739 121.473 109.702 128.6087 121.8512 109.6005 128.331 111.6246 111.0099 105.388 109.6458 109.3907 109.6867 114.4688 122.1575 123.3737 114.556 122.0676 123.3727 113.4749 123.6441 122.8787 113.5325 123.6162 122.8509 111.817 119.0184 129.152 111.721 119.0117 129.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 20 20 13 13 21 21 14 14 15 15 15 7 7 7 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 3 3 3 5 5 5 26 26 26 7 7 27 27 28 28 6 6 8 8 9 9 14 14 9 9 13 13 1 1 12 12 2 2 12 12 13 13 38 38 14 14 39 39 16 16 40 40 17 17 41 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 20 20 14 14 21 21 7 7 7 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 16 18 42 12 17 19 43 5 8 26 35 36 37 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 3 8 26 3 8 26 3 8 26 8 12 8 12 8 12 9 27 28 9 27 28 9 27 28 6 12 6 12 6 12 13 14 13 14 1 16 1 16 2 17 2 17 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 1 42 1 42 2 43 2 176.7673 1.6765 -1.0025 -179.8239 176.0272 0.9666 -0.2598 179.9572 167.1879 -73.7662 49.4258 68.8387 -53.8222 -172.5067 -52.9952 -176.4804 66.4358 -171.644 64.8708 -52.213 68.3022 -55.183 -172.2668 56.3417 -65.0151 179.7246 175.0268 53.67 -61.5904 -65.6622 172.981 57.7206 179.5484 -60.3453 59.5703 60.3729 -179.5207 -59.6051 -59.3077 60.7986 -179.2858 -65.344 55.3227 175.3649 55.8234 176.4901 -63.4677 174.8467 -64.4866 55.5556 171.9726 51.2676 -71.2923 -65.9955 173.2995 50.7396 52.9554 -67.7496 169.6905 -59.9125 120.4976 56.1354 -123.4544 -178.4055 2.0046 -165.2561 69.8471 -46.5719 -52.0037 -176.9004 66.6806 71.4615 -53.4353 -169.8543 58.0269 -122.397 -177.8111 1.765 -59.4755 120.1006 14.7014 -166.2045 -164.8318 14.2623 45.2179 -140.7 -133.9532 40.1288 42.4225 -143.5127 -138.4113 35.6535 -1.9808 178.059 -176.6213 3.4184 -1.4566 179.2145 -176.1068 4.5642 1.2836 -179.2534 -178.7566 0.7063 1.3193 -178.8988 -179.3617 0.4203 0.0855 178.7564 -179.3821 -0.7112 -0.5091 179.2458 179.707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.3179999999998 AuxInfo=1/0/N:10,11,15,18,19,16,17,20,21,8,6,5,9,7,13,14,12,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.4/rA:43SSON4CCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s7;s6s8;s4;s4;s9;s1s12;s2s12;s3;s13;s14;s16;s17;s1s18;s2s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.958110 0.000000 7.162623 5.163645 0.000000 5.075410 5.396401 3.764887 0.000000 6.072889 5.508842 2.388066 1.534063 0.000000 3.634835 4.801675 4.211881 1.541346 2.518803 0.000000 5.950486 4.333816 1.426789 2.541449 1.529698 2.931413 0.000000 4.810840 3.625147 2.407707 2.995766 2.542769 2.528266 1.530255 0.000000 3.459936 3.459290 3.732307 2.545383 2.928119 1.502728 2.495954 1.501164 0.000000 5.759870 6.882261 4.865304 1.530190 2.487782 2.496530 3.863575 4.345339 3.854270 0.000000 5.414642 5.091604 4.402787 1.528577 2.525718 2.523798 3.116392 3.731973 3.146852 2.471237 0.000000 2.701201 2.701324 4.795244 3.642787 4.198831 2.494794 3.601107 2.495495 1.340237 4.911167 3.859181 0.000000 1.695965 3.597069 6.057028 4.060014 5.025970 2.838988 4.755189 3.806738 2.394305 5.055238 4.091508 1.445360 0.000000 3.596951 1.696138 4.964179 4.802360 5.033386 3.806730 4.034233 2.841443 2.394061 6.183363 4.919397 1.445388 2.541200 0.000000 7.539947 4.711326 1.420046 4.889894 3.678557 5.100338 2.352043 2.809965 4.236268 6.139760 5.331525 5.008032 6.394373 4.757079 0.000000 2.569021 3.997308 6.739166 4.343249 5.499833 3.475081 5.358335 4.715877 3.318305 5.234339 3.925193 2.512845 1.356649 3.461856 7.120666 0.000000 3.997258 2.569191 5.544113 5.845725 5.930101 4.723099 4.861407 3.487458 3.318484 7.164700 6.161691 2.512956 3.461885 1.356689 5.148194 4.535852 0.000000 2.569001 5.282607 8.033711 5.312378 6.614152 4.384135 6.642910 5.952805 4.485275 5.907228 4.957457 3.697955 2.291757 4.636773 8.477731 1.424816 5.517857 0.000000 5.282547 2.569099 6.073083 6.919337 6.850529 5.956697 5.588086 4.392252 4.485156 8.324759 7.078773 3.698018 4.636782 2.291774 5.360019 5.517846 1.424797 6.533327 0.000000 1.712280 5.774802 8.326360 5.701847 6.952160 4.505539 6.996262 6.085041 4.616390 6.197757 5.698694 3.833727 2.426960 4.767881 8.775409 2.324184 5.370914 1.377532 6.511081 0.000000 5.774769 1.712438 5.929871 6.814901 6.738902 6.082107 5.408984 4.504364 4.616010 8.299003 6.700455 3.833857 4.767981 2.427067 5.145928 5.371008 2.324195 6.511167 1.377464 6.773784 0.000000 7.035897 6.168778 2.688378 2.144076 1.096779 3.458347 2.181920 3.498165 3.925652 2.736115 2.686959 5.129914 5.902640 5.918280 4.000929 6.205077 6.875144 7.316979 7.700010 7.781000 7.451661 0.000000 6.276522 6.212475 2.614035 2.137283 1.097769 2.789666 2.171203 2.832539 3.320940 2.606677 3.447839 4.659369 5.485175 5.508058 3.965196 6.121339 6.223183 7.136877 7.218431 7.285719 7.292511 1.769033 0.000000 3.879320 5.575035 4.374487 2.126358 2.766036 1.098277 3.328355 2.810435 2.119755 2.599720 3.436557 3.155297 3.518773 4.378686 5.337853 4.331934 5.049825 5.069893 6.351119 4.924588 6.672258 3.755148 2.584938 0.000000 3.124800 5.133866 5.257239 2.113550 3.431662 1.092241 3.923656 3.506856 2.213806 2.678773 2.664438 2.712549 2.460527 4.148961 6.112671 2.838131 5.114755 3.509448 6.383810 3.659378 6.490397 4.236838 3.744565 1.758418 0.000000 6.161596 3.859786 2.053322 2.836690 2.155932 3.362673 1.097228 2.170036 2.825876 4.250314 2.829188 3.657955 4.747385 3.973992 2.585607 5.124924 4.973410 6.481455 5.540252 7.032159 5.096634 2.470856 3.068337 4.024699 4.182427 0.000000 5.146663 2.999401 2.675275 3.993200 3.483547 3.486995 2.163488 1.089420 2.180360 5.400258 4.501689 2.667764 4.105765 2.414497 2.483207 5.033691 2.870568 6.322328 3.516644 6.468450 3.596528 4.322899 3.818243 3.816095 4.366403 2.489890 0.000000 5.032583 4.528311 2.598033 3.416339 2.830950 2.832471 2.156437 1.099398 2.120295 4.511677 4.469767 3.142441 4.363963 3.501641 3.088038 5.420742 3.818803 6.531158 4.796230 6.456698 5.166482 3.835172 2.679292 2.671396 3.853948 3.066985 1.730559 0.000000 5.396449 7.099183 5.799931 2.144460 3.435548 2.704774 4.668197 4.957472 4.155255 1.094086 2.678836 4.990740 4.816007 6.364225 7.001314 4.815895 7.382021 5.265998 8.593365 5.569263 8.572976 3.722727 3.621980 2.903376 2.424438 4.942426 5.981666 5.182395 0.000000 6.783723 7.452404 5.003443 2.142869 2.698337 3.443195 4.161200 4.961704 4.665501 1.094046 2.678085 5.747073 5.954468 6.943020 6.330722 6.011540 7.977235 6.724650 9.053153 7.143197 8.912477 2.486813 2.906362 3.613519 3.666736 4.432237 5.978156 5.182248 1.798842 0.000000 5.883279 7.330440 4.895735 2.146019 2.695896 2.707261 4.074962 4.400167 4.050389 1.093945 3.422712 5.193863 5.418908 6.440669 6.207642 5.817795 7.260100 6.438611 8.475611 6.510912 8.608801 3.091380 2.347417 2.343284 3.037864 4.701845 5.488933 4.293282 1.796404 1.796894 0.000000 5.249016 4.089994 4.120566 2.155333 2.795202 2.739897 2.803346 3.310398 2.800027 3.428136 1.092069 3.306403 3.724739 4.146418 4.794654 3.579406 5.438066 4.811303 6.221181 5.621217 5.723666 3.063727 3.812785 3.763448 2.986855 2.234032 3.866467 4.236981 3.666247 3.692308 4.265002 0.000000 6.503581 5.851376 4.529581 2.141134 2.712113 3.462086 3.461752 4.420683 4.098817 2.698770 1.093858 4.886025 5.178012 5.850573 5.529007 4.943892 7.088941 5.938568 7.922276 6.736303 7.452070 2.410783 3.651190 4.244103 3.666811 3.091139 5.169089 5.124648 3.045446 2.440793 3.692012 1.795354 0.000000 5.073934 5.470209 5.435982 2.140916 3.460054 2.750290 4.099673 4.468718 3.559034 2.651625 1.094245 4.029890 3.863174 5.220501 6.338109 3.432189 6.480671 4.238130 7.466771 5.057297 7.119732 3.673618 4.249632 3.669368 2.432200 3.836487 5.235392 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3.445983 3.309566 3.749885 4.638744 5.474888 5.029733 5.754780 5.682822 6.960861 5.155658 6.996021 3.746297 2.532157 0.000000 2.667665 5.197968 5.286553 2.157002 3.465623 1.100524 3.990009 3.490604 2.195384 2.712080 2.699832 2.707002 2.613956 4.159405 6.374337 3.626502 5.235194 4.207567 6.498957 3.874415 6.612206 4.284287 3.757575 1.800852 0.000000 6.187410 3.193256 2.115544 2.951745 2.206304 3.499464 1.113040 2.192288 2.882032 4.346935 2.935938 3.708463 5.005927 3.930869 2.657329 5.881023 5.262040 7.173294 5.717436 7.431695 4.934989 2.500144 3.091791 4.099074 4.343807 0.000000 5.179053 2.677177 2.868941 3.998082 3.506828 3.471423 2.192435 1.099840 2.182348 5.405726 4.454490 2.738147 4.188278 2.690283 2.965430 5.291448 3.749925 6.540910 4.334337 6.622279 3.966475 4.351973 3.829678 3.787596 4.350025 2.492643 0.000000 4.874842 4.326262 2.641727 3.363148 2.807465 2.742969 2.153245 1.111424 2.152946 4.455853 4.391450 3.286517 4.471221 3.913166 3.391084 5.793582 4.985524 6.817211 5.852002 6.556439 5.673714 3.826790 2.633790 2.546339 3.770688 3.078281 1.781015 0.000000 4.908087 6.932059 5.751086 2.153005 3.447229 2.739179 4.713397 4.958611 4.152085 1.100866 2.704948 4.975701 4.980205 6.325750 7.100172 5.737562 7.532772 6.153839 8.681958 5.815921 8.555816 3.736820 3.642104 2.956217 2.465352 5.069349 5.990908 5.128456 0.000000 6.353170 7.075580 4.927373 2.154104 2.714191 3.487310 4.199542 4.975173 4.668123 1.101166 2.718555 5.734620 6.135756 6.900020 6.319153 6.961378 8.236218 7.616299 9.211785 7.411076 8.828307 2.502751 2.942069 3.640845 3.717095 4.531746 6.004811 5.151872 1.802018 0.000000 5.421582 7.093770 4.785605 2.152510 2.705999 2.732077 4.104137 4.415879 4.093480 1.100691 3.440551 5.265698 5.615699 6.571594 6.231006 6.669800 7.820277 7.216291 8.940714 6.726171 8.759798 3.102500 2.366512 2.361568 3.063421 4.794375 5.515333 4.252078 1.800994 1.800300 0.000000 5.013337 3.621221 4.204291 2.154403 2.798887 2.724778 2.828012 3.225726 2.626854 3.438745 1.098543 3.050208 3.768614 3.726734 4.997594 4.340101 5.055043 5.490965 5.800953 5.873828 5.312071 3.100201 3.809792 3.740538 2.989222 2.357840 3.785237 4.140636 3.686347 3.741871 4.276655 0.000000 6.197113 5.286341 4.525845 2.149921 2.710216 3.495925 3.461814 4.367477 3.995231 2.744794 1.101007 4.708413 5.277938 5.512734 5.556999 5.828610 6.854313 6.780061 7.588602 7.033603 7.012853 2.421476 3.676872 4.269656 3.721576 3.139801 5.116790 5.060297 3.102536 2.516605 3.742904 1.805746 0.000000 4.741772 5.222897 5.470469 2.148380 3.466886 2.781072 4.140434 4.432757 3.462901 2.668280 1.100865 3.850268 3.954856 4.895520 6.510568 4.372401 6.110463 5.132339 7.064001 5.356572 6.799193 3.689114 4.264960 3.712965 2.481614 3.963703 5.201353 5.101621 2.418492 3.007369 3.680230 1.793760 1.805270 0.000000 7.552895 4.191504 2.143321 5.364809 4.205837 5.364863 2.830516 2.941155 4.414689 6.610690 5.882667 5.163590 6.625676 4.937618 1.106348 7.692971 5.846058 8.976640 5.995346 9.057016 5.260256 4.659151 4.341036 5.460254 6.393678 3.110440 2.454682 3.079225 7.461847 6.912602 6.598108 5.320397 6.159894 6.859650 0.000000 8.141196 4.052153 2.137322 5.182414 3.992602 5.626264 2.708701 3.540145 4.797747 6.438317 5.319680 5.519107 6.965135 5.267707 1.108455 7.854944 6.324364 9.214119 6.347081 9.483580 5.321192 4.060325 4.474893 5.965306 6.586505 2.419988 3.244440 4.062401 7.302892 6.497426 6.668934 4.731467 5.323993 6.370135 1.810325 0.000000 8.852984 5.561689 2.058552 5.785721 4.351860 6.207396 3.360954 4.125519 5.585021 6.805722 6.318082 6.537419 7.974241 6.475689 1.099657 9.042846 7.505002 10.320968 7.641073 10.381346 6.764929 4.420420 4.405134 6.230480 7.273748 3.619911 3.986786 4.171606 7.794900 6.845428 6.763778 5.951520 6.299538 7.389738 1.800304 1.805317 0.000000 3.704286 4.063938 7.534671 5.563148 6.535085 4.771296 6.143700 5.388055 4.142921 6.607234 4.910283 2.909665 2.182960 2.958287 7.926354 1.092892 3.091668 2.233929 3.995095 3.389521 4.470143 7.196992 7.238954 5.699030 4.304198 5.792932 5.396037 6.184450 6.269133 7.316372 7.244066 4.268353 5.825408 4.534315 7.686992 7.669896 9.021961 0.000000 3.957987 3.702521 7.231853 6.528762 7.015591 5.329513 6.160744 4.876373 4.151894 7.766850 6.463011 2.900529 2.903554 2.181675 7.279285 3.057578 1.092597 3.936987 2.233141 4.382272 3.388845 7.915767 7.441987 5.884327 5.313956 6.081722 4.431095 5.391049 7.723387 8.624857 8.050934 5.682355 7.449180 6.492895 6.629249 7.253033 8.317636 3.117428 0.000000 3.693272 6.629825 9.599471 6.994906 8.249642 6.019503 8.183779 7.315083 5.870605 7.611892 6.529633 4.784343 3.408449 5.229759 10.189635 2.235941 5.107139 1.091999 6.138957 2.181875 6.915965 8.960546 8.777101 6.728853 5.180116 8.032853 7.503105 7.870987 6.948632 8.422886 8.143035 6.241787 7.475893 5.809659 9.920882 10.072422 11.263223 2.644016 4.592325 0.000000 6.543433 3.692235 7.993805 8.169265 8.345979 7.281812 7.154497 6.134733 5.882709 9.586076 7.865042 4.777901 5.201857 3.408543 7.565859 5.113231 2.235048 6.122922 1.091906 6.859312 2.180885 9.083283 8.907899 7.924156 7.449769 6.792872 5.317837 6.802726 9.690297 10.278994 9.965485 6.868154 8.659009 8.078489 6.864706 7.285005 8.537173 4.639762 2.642748 6.518210 0.000000 2.505248 7.647536 9.520539 6.761763 8.036714 5.514308 8.216268 7.186663 5.752023 7.051603 6.853251 5.048977 3.628906 5.958579 10.322149 3.418534 5.995648 2.239714 7.320531 1.088846 8.178078 8.887682 8.240231 5.811577 4.620666 8.422675 7.584368 7.377340 6.339867 8.030327 7.255284 6.842592 7.880025 6.162007 10.001148 10.486246 11.309738 4.403655 5.279420 2.668270 7.768769 0.000000 7.614818 2.506015 6.729177 7.587834 7.437815 7.185979 6.089027 5.593136 5.759959 9.100871 7.097146 5.048919 5.970583 3.630975 6.038485 6.053654 3.418592 7.370565 2.240085 8.187650 1.088810 7.921178 8.157756 7.928887 7.583701 5.440954 4.697089 6.461591 9.410919 9.548894 9.591184 6.006625 7.612347 7.572048 5.561484 5.453646 6.943349 5.378096 4.403519 7.842121 2.668785 9.229239 0.000000 0.3033048 0.2282692 0.1476487 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 78320 LenC2= 14111 LenP2D= 43444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.92D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1585.02191609653 -1585.09434868261 -0.072432586084 -1585.49038983110 -0.396041148490 -1585.50850793074 -0.018118099634 -1585.53719451435 -0.028686583610 -1585.53791943938 -0.000724925034 -1585.53796297087 -0.000043531486 -1585.53798479383 -0.000021822966 -1585.53798768576 -0.000002891932 -1585.53813210346 -0.000144417699 -1585.53813497656 -0.000002873099 -1585.53813383689 0.000001139672 -1585.53813524807 -0.000001411180 -1585.53813526308 -0.000000015012 -1585.53813526564 -0.000000002557 -1585.53813526573 -0.000000000089 -1585.53813526569 0.000000000040 -1585.53813527 17 1.581244950806e+03 -7.820931777828e+03 2.596594280000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. 2.17112613e+00 -2.63993128e+00 -3.40725916e-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 16 16 8 7 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 -0.013587151 0.007960029 0.057982958 0.011839236 -0.008238739 -0.059136173 0.023605102 -0.025111643 0.003875143 0.005196535 -0.002076266 -0.002555195 0.003905937 -0.000906514 0.001611080 0.002203071 -0.002946823 0.010685942 -0.007228474 -0.000739848 0.004914409 -0.003071128 -0.010831325 0.006481924 0.025341660 -0.006549607 -0.005892726 -0.001475870 0.006848396 -0.000979547 0.000397005 0.001904974 0.005089391 0.005943154 -0.005825638 0.000560481 0.023109616 0.026649266 -0.016888988 -0.009703400 -0.032001511 0.024615819 0.012116732 0.025828707 0.000615798 -0.007599600 -0.012977965 -0.020840111 -0.007288421 0.016606930 0.016698377 -0.007429364 -0.008761781 -0.006418595 -0.002185154 0.011608891 0.002897546 -0.026627265 -0.026847418 -0.010785675 -0.005585259 0.039642811 0.002712005 0.002713557 -0.000565868 -0.003799347 -0.000353903 0.001127422 0.004902172 0.005340234 -0.003350197 0.005660969 -0.008060044 0.001986746 -0.003166224 -0.006033699 0.001961223 -0.010698294 -0.007032321 0.002691107 -0.004868379 0.007030372 -0.002246334 0.006742829 -0.002604726 -0.003667707 -0.000252531 0.003254365 -0.002717836 -0.001550685 0.001292042 -0.001182022 0.003916694 -0.001582743 0.003649047 -0.001405151 0.003239745 -0.001001495 -0.002905749 -0.003304582 -0.002267559 -0.001080905 -0.006550815 0.005879667 0.003613242 -0.006356200 0.002421232 -0.007099310 0.005618825 0.000268903 -0.000293332 0.001958242 0.002919638 -0.005638265 -0.001419463 -0.002463250 0.005190653 -0.003343038 -0.003483610 -0.004237322 -0.001597753 0.005311889 0.002911817 -0.003872603 -0.002323326 0.002018558 -0.000212455 0.003817402 -0.003205305 0.059136173 0.012359574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1585.58911309724 -1585.58912859951 -0.000015502264 -1585.58912841691 0.000000182601 -1585.58912866940 -0.000000252496 -1585.58912871131 -0.000000041910 -1585.58912871757 -0.000000006262 -1585.58912871794 -0.000000000371 -1585.58912871803 -0.000000000085 -1585.58912871793 0.000000000095 -1585.58912872 9 1.579435422990e+03 -7.724195208002e+03 2.549668046762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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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0.50704 0.20911 0.50781 0.23286 0.50749 0.23382 0.51353 0.26031 0.51158 0.27413 0.51104 0.23294 0.50879 0.20566 0.50827 0.20638 0.50801 0.22531 0.50770 0.22574 0.50363 0.21103 0.50380 0.21232 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 S S O N 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 0.249161 0.203779 -0.272798 -0.097847 -0.438130 -0.568308 -0.017323 -0.645218 0.338812 -0.548843 -0.554113 0.416330 -0.352793 -0.316783 -0.508148 -0.275507 -0.257979 -0.129570 -0.127390 -0.495215 -0.484299 0.285603 0.285096 0.274477 0.295458 0.240822 0.291444 0.240847 0.262254 0.266740 0.267747 0.283845 0.259330 0.258687 0.226168 0.214290 0.256014 0.285548 0.285347 0.266684 0.266555 0.285341 0.283885 1.00000 1.40871757e+00 -2.04335072e+00 -7.96776177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5806 -5.1937 -2.0252 6.6254 -97.6702 -89.0796 -131.1649 -9.6373 -3.3672 -3.2461 8.3013 16.8920 -25.1933 -9.6373 -3.3672 -3.2461 -32.8292 6.4031 -23.3486 32.8474 -33.7316 -16.4365 11.7086 -7.4209 -25.0436 16.4709 -4672.0047 -3182.7723 -871.7310 118.9544 42.0074 -256.6753 154.1236 77.7468 294.0847 -1049.3754 -966.3401 -708.2315 93.4983 0.1783 -24.3529 0 -1585.5891287 6.084E-9 2.525E-5 6.1718199,12.5587869,-18.7306069,-7.1651123,-2.5034493,-2.4134153 C01 [X(C17H22N1O1S2)] 1.2849815 -1.9484711 -0.8708855 @ 0.000039030 0.000052175 -0.000024020 -0.000011451 -0.000060585 0.000061148 -0.000022461 -0.000012367 0.000001092 -0.000011801 -0.000010724 0.000014871 -0.000005649 -0.000019612 -0.000005065 0.000029266 -0.000037750 -0.000007905 0.000029624 0.000021071 -0.000001238 -0.000012348 -0.000013317 0.000011654 -0.000018477 0.000049985 -0.000009151 -0.000005325 0.000019996 -0.000007895 0.000001515 0.000001620 0.000002195 0.000047653 -0.000044685 -0.000005161 -0.000029018 -0.000081173 0.000091209 0.000034504 0.000092537 -0.000068424 0.000010544 -0.000003592 -0.000003710 0.000007035 0.000043565 -0.000011305 -0.000031131 -0.000012121 -0.000014201 0.000023777 -0.000014880 0.000012097 0.000038163 -0.000008779 0.000033422 -0.000091141 -0.000005772 -0.000059017 -0.000056677 0.000046846 -0.000020285 -0.000004255 0.000001373 -0.000001009 -0.000002591 0.000002190 0.000001789 -0.000003923 0.000010728 -0.000006049 0.000003146 0.000006298 -0.000003761 -0.000004991 -0.000000463 -0.000001552 0.000008399 -0.000004794 0.000006325 0.000004069 -0.000000393 -0.000004915 -0.000000592 -0.000004995 -0.000000756 -0.000001381 -0.000006529 0.000000394 -0.000000384 -0.000006980 -0.000002323 0.000000867 0.000004298 0.000002356 -0.000000398 0.000001827 -0.000000638 -0.000000504 0.000000498 -0.000001244 -0.000003398 -0.000001370 0.000000759 0.000001760 -0.000001296 0.000004376 -0.000002282 -0.000002625 0.000002560 0.000001594 0.000000975 0.000002051 0.000007623 0.000000989 0.000002260 -0.000000542 0.000002542 -0.000003397 0.000001770 0.000003054 -0.000000122 0.000015401 0.000000001 0.000014457 0.000014980 -0.000007763 -0.000001871 298.3179999999998 AuxInfo=1/0/N:10,11,15,18,19,16,17,20,21,8,6,5,9,7,13,14,12,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.4/rA:43SSON4CCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s7;s6s8;s4;s4;s9;s1s12;s2s12;s3;s13;s14;s16;s17;s1s18;s2s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000005476 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H22NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.3179999999998 1 1 AuxInfo=1/0/N:10,11,15,18,19,16,17,20,21,8,6,5,9,7,13,14,12,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.4/rA:43SSON4CCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s7;s6s8;s4;s4;s9;s1s12;s2s12;s3;s13;s14;s16;s17;s1s18;s2s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1752.inp" -scrdir="/scratch/" chk=000005476-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 000005476 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 32 32 16 14 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 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000057 0.037069 0.010009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.868514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.5025975271 270 616 270 85 85 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 43 43 43 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 0 298.3179999999998 AuxInfo=1/0/N:10,11,15,18,19,16,17,20,21,8,6,5,9,7,13,14,12,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.4/rA:43SSON4CCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s7;s6s8;s4;s4;s9;s1s12;s2s12;s3;s13;s14;s16;s17;s1s18;s2s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.727303 0.000000 7.095747 4.733990 0.000000 4.736909 5.084055 3.742940 0.000000 5.804045 5.022404 2.322327 1.536361 0.000000 3.282899 4.736914 4.223185 1.580343 2.545813 0.000000 5.857031 3.795481 1.459902 2.580531 1.543201 2.984725 0.000000 4.735831 3.320096 2.516242 2.988345 2.550283 2.507771 1.550134 0.000000 3.373017 3.369790 3.830087 2.528485 2.938591 1.505721 2.535793 1.520130 0.000000 5.306718 6.597227 4.783975 1.523978 2.487567 2.522597 3.889532 4.340056 3.851237 0.000000 5.107962 4.682876 4.426627 1.524391 2.521321 2.539562 3.138346 3.678065 3.033626 2.484163 0.000000 2.889084 2.891182 4.974961 3.629017 4.228455 2.542633 3.672464 2.588758 1.392017 4.909277 3.685888 0.000000 1.827270 4.075986 6.314935 4.242825 5.212763 3.020875 4.963546 3.936781 2.520110 5.229505 4.194484 1.478689 0.000000 4.043852 1.827403 5.286468 4.776278 5.092155 3.904314 4.142653 3.097598 2.523011 6.180004 4.619423 1.474812 2.476648 0.000000 7.889473 4.496284 1.472723 5.009427 3.696898 5.333991 2.465915 3.156784 4.588907 6.179845 5.462284 5.477089 6.925087 5.391635 0.000000 2.646818 4.509060 7.434947 5.217330 6.288540 4.210833 6.038030 5.147488 3.763095 6.140312 4.815908 2.590207 1.395495 3.074558 7.964412 0.000000 4.435102 2.645234 6.511724 6.114438 6.459193 5.105449 5.467395 4.315485 3.773008 7.468885 5.945679 2.583563 3.044669 1.395376 6.452410 3.280508 0.000000 2.639857 5.936718 8.634311 6.086632 7.306115 5.008910 7.237674 6.310690 4.856501 6.748151 5.771896 3.815302 2.382595 4.422217 9.260103 1.437789 4.440685 0.000000 5.867800 2.638680 6.982041 7.107273 7.270507 6.282277 6.092154 5.116798 4.867535 8.542072 6.802999 3.810189 4.403946 2.383170 6.632304 4.458603 1.437209 5.626245 0.000000 1.789065 6.569501 8.621085 5.971834 7.209509 4.722481 7.287637 6.265664 4.811953 6.442924 5.984083 4.016752 2.568457 4.905163 9.369607 2.362138 5.008328 1.386977 6.340980 0.000000 6.532036 1.790011 6.274524 6.797623 6.769963 6.257650 5.484935 4.810693 4.821361 8.296319 6.381742 4.016221 4.911461 2.570770 5.777532 5.056636 2.361851 6.378311 1.386283 7.137284 0.000000 6.758516 5.579271 2.614491 2.151247 1.102552 3.496634 2.191393 3.510335 3.924976 2.739745 2.700589 5.127299 6.086626 5.899950 3.918689 7.047827 7.288228 8.076281 7.996099 8.060865 7.356414 0.000000 5.957400 5.778037 2.459451 2.141782 1.104199 2.792634 2.157323 2.829557 3.350695 2.621332 3.451987 4.732651 5.666823 5.675842 3.917129 6.862500 6.981477 7.780862 7.861709 7.497781 7.457508 1.793499 0.000000 3.547801 5.527818 4.280995 2.141586 2.745643 1.106966 3.323273 2.774860 2.188731 2.623806 3.445982 3.309566 3.749885 4.638744 5.474887 5.029733 5.754781 5.682822 6.960861 5.155658 6.996021 3.746297 2.532157 0.000000 2.667665 5.197968 5.286553 2.157002 3.465623 1.100523 3.990009 3.490604 2.195384 2.712080 2.699831 2.707002 2.613956 4.159405 6.374337 3.626502 5.235195 4.207567 6.498956 3.874415 6.612206 4.284287 3.757575 1.800852 0.000000 6.187409 3.193255 2.115544 2.951744 2.206304 3.499464 1.113040 2.192288 2.882032 4.346935 2.935937 3.708463 5.005927 3.930869 2.657329 5.881022 5.262040 7.173293 5.717436 7.431694 4.934989 2.500144 3.091791 4.099074 4.343806 0.000000 5.179053 2.677177 2.868941 3.998082 3.506828 3.471423 2.192435 1.099840 2.182348 5.405726 4.454490 2.738148 4.188279 2.690284 2.965429 5.291448 3.749925 6.540911 4.334338 6.622279 3.966475 4.351973 3.829678 3.787596 4.350025 2.492643 0.000000 4.874841 4.326261 2.641728 3.363147 2.807465 2.742969 2.153245 1.111424 2.152946 4.455853 4.391449 3.286517 4.471221 3.913166 3.391085 5.793581 4.985523 6.817211 5.852001 6.556438 5.673714 3.826790 2.633790 2.546338 3.770688 3.078281 1.781015 0.000000 4.908087 6.932060 5.751087 2.153006 3.447229 2.739179 4.713398 4.958611 4.152085 1.100867 2.704948 4.975702 4.980205 6.325750 7.100172 5.737562 7.532773 6.153839 8.681958 5.815921 8.555816 3.736821 3.642104 2.956217 2.465353 5.069349 5.990908 5.128456 0.000000 6.353170 7.075580 4.927373 2.154104 2.714192 3.487310 4.199542 4.975174 4.668123 1.101166 2.718555 5.734621 6.135756 6.900021 6.319153 6.961378 8.236219 7.616300 9.211785 7.411076 8.828307 2.502751 2.942069 3.640845 3.717095 4.531746 6.004812 5.151872 1.802019 0.000000 5.421581 7.093770 4.785605 2.152511 2.705999 2.732077 4.104137 4.415878 4.093480 1.100691 3.440551 5.265698 5.615699 6.571594 6.231006 6.669799 7.820277 7.216291 8.940713 6.726171 8.759797 3.102500 2.366511 2.361567 3.063420 4.794374 5.515333 4.252077 1.800994 1.800300 0.000000 5.013337 3.621221 4.204291 2.154402 2.798887 2.724777 2.828013 3.225726 2.626854 3.438745 1.098543 3.050208 3.768614 3.726734 4.997594 4.340100 5.055044 5.490965 5.800953 5.873827 5.312071 3.100201 3.809792 3.740538 2.989221 2.357839 3.785237 4.140635 3.686347 3.741871 4.276655 0.000000 6.197114 5.286341 4.525845 2.149922 2.710216 3.495926 3.461815 4.367477 3.995232 2.744795 1.101008 4.708413 5.277939 5.512734 5.556999 5.828611 6.854314 6.780061 7.588602 7.033603 7.012854 2.421476 3.676872 4.269657 3.721576 3.139800 5.116791 5.060297 3.102537 2.516605 3.742905 1.805747 0.000000 4.741773 5.222898 5.470469 2.148380 3.466886 2.781072 4.140434 4.432758 3.462901 2.668280 1.100864 3.850268 3.954857 4.895521 6.510568 4.372401 6.110464 5.132340 7.064001 5.356573 6.799193 3.689114 4.264960 3.712966 2.481614 3.963702 5.201354 5.101621 2.418492 3.007369 3.680230 1.793760 1.805271 0.000000 7.552895 4.191504 2.143321 5.364808 4.205837 5.364863 2.830515 2.941155 4.414689 6.610690 5.882667 5.163589 6.625676 4.937618 1.106347 7.692971 5.846057 8.976639 5.995345 9.057015 5.260255 4.659151 4.341036 5.460254 6.393678 3.110440 2.454682 3.079225 7.461847 6.912602 6.598108 5.320397 6.159894 6.859650 0.000000 8.141197 4.052152 2.137322 5.182414 3.992602 5.626265 2.708700 3.540145 4.797748 6.438317 5.319680 5.519107 6.965135 5.267707 1.108454 7.854944 6.324364 9.214120 6.347081 9.483580 5.321192 4.060325 4.474893 5.965306 6.586505 2.419989 3.244440 4.062402 7.302893 6.497426 6.668934 4.731467 5.323993 6.370136 1.810324 0.000000 8.852985 5.561688 2.058552 5.785721 4.351860 6.207397 3.360954 4.125519 5.585022 6.805723 6.318083 6.537419 7.974242 6.475689 1.099658 9.042846 7.505002 10.320969 7.641073 10.381346 6.764929 4.420420 4.405134 6.230480 7.273748 3.619912 3.986786 4.171607 7.794901 6.845428 6.763778 5.951520 6.299538 7.389738 1.800305 1.805317 0.000000 3.704286 4.063938 7.534670 5.563148 6.535085 4.771296 6.143700 5.388055 4.142921 6.607235 4.910283 2.909665 2.182960 2.958287 7.926354 1.092892 3.091668 2.233930 3.995095 3.389522 4.470143 7.196992 7.238955 5.699030 4.304198 5.792931 5.396037 6.184450 6.269133 7.316372 7.244066 4.268353 5.825408 4.534316 7.686992 7.669896 9.021961 0.000000 3.957988 3.702521 7.231852 6.528762 7.015590 5.329513 6.160744 4.876372 4.151893 7.766850 6.463011 2.900529 2.903554 2.181674 7.279284 3.057578 1.092596 3.936987 2.233140 4.382272 3.388845 7.915767 7.441987 5.884327 5.313956 6.081722 4.431095 5.391048 7.723387 8.624857 8.050934 5.682354 7.449181 6.492895 6.629248 7.253033 8.317636 3.117428 0.000000 3.693272 6.629825 9.599470 6.994905 8.249641 6.019503 8.183779 7.315082 5.870605 7.611892 6.529632 4.784343 3.408448 5.229759 10.189634 2.235941 5.107140 1.091999 6.138956 2.181875 6.915965 8.960546 8.777101 6.728853 5.180116 8.032852 7.503105 7.870986 6.948631 8.422886 8.143034 6.241786 7.475893 5.809658 9.920881 10.072422 11.263222 2.644016 4.592325 0.000000 6.543434 3.692235 7.993805 8.169265 8.345979 7.281812 7.154497 6.134733 5.882709 9.586076 7.865042 4.777901 5.201857 3.408543 7.565859 5.113230 2.235048 6.122922 1.091907 6.859312 2.180885 9.083283 8.907899 7.924156 7.449769 6.792872 5.317838 6.802726 9.690297 10.278995 9.965485 6.868154 8.659009 8.078490 6.864707 7.285005 8.537174 4.639761 2.642747 6.518210 0.000000 2.505247 7.647537 9.520538 6.761763 8.036714 5.514308 8.216268 7.186662 5.752023 7.051603 6.853251 5.048977 3.628905 5.958580 10.322149 3.418534 5.995648 2.239714 7.320531 1.088847 8.178078 8.887682 8.240231 5.811578 4.620666 8.422674 7.584368 7.377340 6.339867 8.030327 7.255284 6.842592 7.880026 6.162007 10.001148 10.486246 11.309738 4.403656 5.279420 2.668270 7.768769 0.000000 7.614819 2.506016 6.729177 7.587834 7.437815 7.185979 6.089027 5.593137 5.759960 9.100872 7.097147 5.048919 5.970583 3.630975 6.038485 6.053654 3.418592 7.370565 2.240085 8.187650 1.088810 7.921178 8.157757 7.928888 7.583701 5.440955 4.697090 6.461591 9.410920 9.548894 9.591184 6.006626 7.612348 7.572049 5.561484 5.453646 6.943350 5.378096 4.403519 7.842121 2.668785 9.229239 0.000000 C17H22NOS2(1+) 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 0 298.3179999999998 AuxInfo=1/0/N:10,11,15,18,19,16,17,20,21,8,6,5,9,7,13,14,12,4,3,1,2/E:(1,2)(4,5)(6,7)(8,9)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.4/rA:43SSON4CCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s7;s6s8;s4;s4;s9;s1s12;s2s12;s3;s13;s14;s16;s17;s1s18;s2s19;s5;s5;s6;s6;s7;s8;s8;s10;s10;s10;s11;s11;s11;s15;s15;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033048 0.2282692 0.1476487 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= 15931 NPrTT= 78320 LenC2= 14111 LenP2D= 43444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.92D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 265 265 265 265 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1585.09423753537 -1585.06786633249 0.026371202872 -1585.47800080556 -0.410134473068 -1585.51046941359 -0.032468608033 -1585.58133559832 -0.070866184726 -1585.58754819351 -0.006212595194 -1585.58859200634 -0.001043812828 -1585.58885438499 -0.000262378650 -1585.58890606609 -0.000051681102 -1585.58913518919 -0.000229123100 -1585.58913765732 -0.000002468124 -1585.58913693699 0.000000720328 -1585.58913900410 -0.000002067106 -1585.58913911527 -0.000000111177 -1585.58913912167 -0.000000006395 -1585.58913912233 -0.000000000659 -1585.58913912231 0.000000000014 -1585.58913912235 -0.000000000033 -1585.58913912 18 1.579435440005e+03 -7.724195152887e+03 2.549667976232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 800000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 7.23D+02 1.81D+01. AX will form 132 AO Fock derivatives at one time. 131 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.33D+02 2.41D+00. 130 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.01D+00 7.58D-02. 130 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 6.76D-04 1.84D-03. 81 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 8.28D-08 1.87D-05. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.66D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.00D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.170 -0.665 264.776 3.222 17.126 154.512 556.107 23.362 498.313 12.255 80.063 313.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7710.300S 2017-04-14T05:06:04.000+02:00 -88.22623 -88.22498 -18.87925 -14.26618 -10.08899 -10.08834 -10.08653 -10.08644 -10.08381 -10.06044 -10.05097 -10.04905 -10.04449 -10.03667 -10.03624 -10.03607 -10.02293 -10.02042 -10.01782 -10.01597 -10.01375 -7.82780 -7.82664 -5.84959 -5.84847 -5.84483 -5.84379 -5.83963 -5.83835 -1.06924 -1.04868 -0.92468 -0.90909 -0.88364 -0.85011 -0.82140 -0.82073 -0.79118 -0.78002 -0.77685 -0.76114 -0.74367 -0.73211 -0.70374 -0.67294 -0.64506 -0.62220 -0.61963 -0.61060 -0.60671 -0.60002 -0.58987 -0.57538 -0.57037 -0.56297 -0.55039 -0.53784 -0.53211 -0.51562 -0.51118 -0.50525 -0.50080 -0.49905 -0.49372 -0.48939 -0.48159 -0.47119 -0.46843 -0.46206 -0.45747 -0.45212 -0.44753 -0.44606 -0.43974 -0.43919 -0.42467 -0.41479 -0.41192 -0.38181 -0.36926 -0.33845 -0.33229 -0.32282 -0.32156 -0.29889 -0.20261 -0.16642 -0.13044 -0.11371 -0.11184 -0.09828 -0.09060 -0.07880 -0.07183 -0.06781 -0.06615 -0.06185 -0.05496 -0.03167 -0.02692 -0.02141 -0.01516 -0.01295 -0.00671 -0.00302 0.00077 0.00904 0.01376 0.01930 0.02535 0.02962 0.03306 0.03569 0.03685 0.04564 0.05216 0.05420 0.05801 0.06195 0.07046 0.07969 0.08274 0.08698 0.09287 0.10388 0.11119 0.11554 0.12328 0.12589 0.13294 0.13856 0.14785 0.15137 0.15371 0.16364 0.17139 0.17555 0.17994 0.18618 0.18845 0.19252 0.19515 0.19823 0.20155 0.20432 0.20954 0.21517 0.22242 0.23470 0.23784 0.23865 0.25223 0.26407 0.26801 0.27595 0.27888 0.28017 0.28420 0.29462 0.29658 0.30770 0.31193 0.31529 0.31887 0.32677 0.35091 0.36028 0.36148 0.36500 0.37720 0.38524 0.39245 0.40057 0.42277 0.42457 0.43417 0.43726 0.45188 0.45505 0.46861 0.48396 0.49652 0.50077 0.51721 0.52091 0.53335 0.54589 0.55071 0.57406 0.59978 0.63349 0.64979 0.66013 0.68210 0.69954 0.72502 0.73675 0.74356 0.75068 0.75807 0.77335 0.77507 0.78132 0.79033 0.79686 0.81470 0.82305 0.83733 0.84629 0.85241 0.87531 0.90164 0.91629 0.92868 0.93575 0.94119 0.95486 0.96844 0.97886 1.00868 1.02215 1.03925 1.04376 1.05139 1.05425 1.06336 1.07176 1.11208 1.12416 1.12874 1.13515 1.14650 1.16050 1.17345 1.21497 1.27470 1.30065 1.31228 1.33857 1.47622 1.66803 5.00542 5.01273 5.02808 5.04581 5.15516 5.17087 7.34713 7.38164 22.21406 22.32621 22.33895 22.37296 22.40358 22.43471 22.43623 22.44683 22.45176 22.48893 22.50467 22.53643 22.54857 22.56913 22.62047 22.63704 22.67280 31.31648 41.44256 191.60614 191.65029 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 S S O N 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 0.249248 0.203496 -0.272757 -0.097808 -0.438211 -0.568402 -0.017342 -0.645028 0.338738 -0.548809 -0.554120 0.416523 -0.352997 -0.316578 -0.508192 -0.275382 -0.258068 -0.129565 -0.127437 -0.495308 -0.484300 0.285639 0.285110 0.274486 0.295488 0.240809 0.291410 0.240844 0.262246 0.266737 0.267734 0.283831 0.259330 0.258709 0.226188 0.214311 0.256009 0.285534 0.285349 0.266689 0.266552 0.285377 0.283917 1.00000 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 S S O N C C C C C C C C C C C C C C C C C 0.249248 0.203496 -0.272757 -0.097808 0.132539 0.001572 0.223467 -0.112774 0.338738 0.247908 0.247749 0.416523 -0.352997 -0.316578 0.188316 0.010152 0.027281 0.137124 0.139116 -0.209931 -0.200382 0.99942 -1.09463133e+00 -1.90388504e+00 1.17540431e+00 2.84169852e+02 -6.64976180e-01 2.64776078e+02 3.22205647e+00 1.71256276e+01 1.54512244e+02 -5.0614 -2.7408 -0.0212 0.0021 6.3305 7.6461 25.8609 32.9070 49.6422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6232 32.7190 49.5965 62.7178 70.8833 80.5441 87.0749 116.9307 141.5667 155.8423 172.1671 184.8113 213.3629 226.9517 242.3284 255.6142 258.7143 269.1628 288.4052 318.3449 323.4954 340.5841 411.1409 439.6431 446.4626 457.3211 470.7303 487.8941 496.9234 517.8128 553.4867 570.4628 582.8313 600.2684 644.3231 665.4532 687.7922 691.3790 715.7170 720.8727 747.1648 756.1363 814.5310 822.1333 834.3168 856.1229 858.8901 875.6097 885.4992 891.0246 915.3991 928.9840 929.8007 933.5658 968.7682 978.7714 1027.7985 1054.2420 1055.3418 1066.9147 1087.6264 1088.5557 1092.5480 1110.4013 1112.9988 1119.0080 1133.2282 1144.8296 1176.2437 1191.6446 1203.0557 1212.7161 1232.3306 1238.5350 1261.4793 1285.0938 1295.1458 1305.4124 1323.7860 1326.6418 1334.7884 1339.0929 1349.4833 1375.1656 1418.1897 1440.0064 1441.1946 1447.4572 1450.7733 1458.8948 1460.0119 1461.4804 1466.3278 1467.7301 1476.1278 1476.7373 1479.4342 1492.4481 1522.5112 1534.4216 1591.8836 2941.0525 2960.9783 2962.1723 3000.1957 3020.6810 3026.6440 3030.7664 3051.6243 3098.8481 3102.5059 3108.8557 3129.3125 3137.2927 3140.0011 3142.3032 3151.5941 3176.0735 3179.1459 3194.9301 3196.3236 3239.2740 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