Gaussian 09 GINC-KIMIK2080 CBGUSER 000265186 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.32409999999976 0 1 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,12,13,14,11,15,9,7,10,8,6,5,3,4,2,1/E:(7,8)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1,21.1,22.3/rA:39SS3O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;;s1;s2s6;;s6s9;s8;s9s11;s7;s7;;s13s15;s14s15;s9;s10;s2;s18;s19s21;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22175.inp" -scrdir="/scratch/" chk=000265186.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265186 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 32 16 16 14 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 31.9720718 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 6 6 7 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 20 21 21 22 23 23 23 3 4 5 7 5 8 20 8 10 13 14 11 10 12 18 19 12 24 25 16 26 17 27 16 17 23 28 29 21 30 22 31 32 33 34 22 35 36 37 38 39 1.4486 1.4696 1.6749 1.732 1.583 1.8047 1.793 1.3249 1.3923 1.398 1.3976 1.426 1.4253 1.4302 1.4293 1.4341 1.3737 1.0921 1.0903 1.3955 1.0974 1.3961 1.095 1.4056 1.4055 1.4929 1.0874 1.0878 1.3723 1.0894 1.3708 1.0908 1.0961 1.0988 1.1103 1.428 1.0897 1.0902 1.0992 1.0979 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 5 5 8 1 8 1 1 13 2 2 6 10 10 12 6 6 9 8 8 12 9 9 11 7 7 16 7 7 17 16 16 17 13 13 15 14 14 15 9 9 21 10 10 22 2 2 2 32 32 33 18 18 22 19 19 21 15 15 15 37 37 38 1 1 1 1 1 1 2 2 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 4 5 7 5 7 7 8 20 20 2 10 13 14 14 6 11 11 12 18 18 9 19 19 12 24 24 11 25 25 16 26 26 17 27 27 17 23 23 15 28 28 15 29 29 21 30 30 22 31 31 32 33 34 33 34 34 22 35 35 21 36 36 37 38 39 38 39 39 117.8563 110.2581 109.5696 105.4804 108.7942 103.9353 108.9518 109.3281 99.5383 134.0035 117.9723 119.6847 120.3088 120.0051 114.1907 121.0296 124.4637 118.1028 118.8772 123.02 121.4691 118.6645 119.8663 118.1676 120.208 121.6243 119.8214 119.0506 121.1279 120.2253 119.8426 119.9313 120.1234 120.1927 119.6837 119.6121 120.5031 119.8819 119.9761 119.8616 120.1596 120.0566 119.8682 120.0738 120.2187 118.7098 121.0714 119.5782 118.3464 122.0753 110.7422 111.397 113.0109 108.2837 106.4222 106.7122 120.708 120.8053 118.4867 120.7514 120.7202 118.5284 111.9703 112.936 110.6546 107.0794 106.938 106.932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 3 3 4 4 5 5 8 20 5 5 20 20 5 5 5 8 8 8 10 10 8 8 1 1 14 14 1 1 13 13 2 2 6 6 12 12 18 18 10 10 18 18 10 10 12 12 6 6 9 9 8 8 24 24 7 7 26 26 7 7 27 27 17 17 23 23 16 16 23 23 16 16 16 17 17 17 9 9 30 30 10 10 31 31 18 18 35 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 7 7 7 7 7 7 5 5 8 8 8 8 20 20 20 20 20 20 8 8 10 10 13 13 13 13 14 14 14 14 11 11 11 11 10 10 10 10 12 12 12 12 18 18 18 18 19 19 19 19 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 2 2 2 13 14 13 14 13 14 1 1 6 11 6 11 32 33 34 32 33 34 2 11 9 19 16 26 16 26 17 27 17 27 12 24 12 24 6 19 6 19 11 25 11 25 21 30 21 30 22 31 22 31 9 25 9 25 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 37 38 39 37 38 39 22 35 22 35 21 36 21 36 19 36 19 36 114.7927 -13.4529 -127.8562 -130.9692 48.5853 -0.8179 178.7366 111.2023 -69.2431 79.0454 -28.7795 -166.2178 19.9602 -51.8526 134.3255 -72.689 166.7343 46.6043 173.2361 52.6594 -67.4706 -174.0382 -0.4601 -0.0324 -179.9042 179.9469 0.2742 0.391 -179.2817 -179.9919 -0.1457 -0.4387 179.4074 173.8488 -6.275 0.687 -179.4368 0.2771 -179.8526 -179.7607 0.1096 -0.0439 179.9518 179.9956 -0.0087 -0.0573 179.89 179.9029 -0.1498 179.7746 -0.132 -0.0993 179.9941 -0.3992 179.6051 179.7265 -0.2692 -0.2064 -179.613 179.4659 0.0594 0.3024 179.8776 -179.5445 0.0307 0.0695 179.4742 -179.3082 0.0965 -0.1175 -179.6919 179.2641 -0.3103 -135.8312 -14.8609 104.9723 44.7928 165.7631 -74.4037 -0.0064 179.9534 -179.9525 0.0074 0.0353 -179.9205 179.9383 -0.0175 0.0179 179.9746 -179.9429 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 234 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= 15931 NPrTT= 79930 LenC2= 13332 LenP2D= 40532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.54D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00240 0.00449 0.00739 0.00858 0.01570 0.01700 0.01729 0.01747 0.01785 0.01861 0.01929 0.01953 0.02012 0.02036 0.02076 0.02079 0.02091 0.02102 0.02123 0.02129 0.02132 0.02146 0.02170 0.02196 0.02236 0.02297 0.02415 0.04063 0.06433 0.07158 0.07289 0.07863 0.08209 0.09885 0.10734 0.12971 0.13246 0.15257 0.15802 0.15883 0.15968 0.15996 0.16000 0.16001 0.16002 0.16005 0.16011 0.16030 0.16071 0.16130 0.16141 0.16609 0.17021 0.17969 0.20386 0.21769 0.21964 0.22002 0.22145 0.22461 0.22766 0.23260 0.24092 0.24188 0.24478 0.24760 0.25039 0.25074 0.25348 0.25999 0.30370 0.31081 0.32507 0.33325 0.33480 0.33642 0.33798 0.33881 0.33981 0.34156 0.34257 0.34684 0.34729 0.34783 0.34814 0.34865 0.34957 0.35093 0.35167 0.36956 0.38519 0.38801 0.39801 0.40430 0.41346 0.41595 0.41796 0.43062 0.45047 0.45392 0.46019 0.46217 0.47803 0.48685 0.49619 0.50947 0.55971 0.60017 0.70909 0.89877 RFO step: Lambda=-3.35314446D-08. 1 2 3 0.00197656 0.00000203 0.00000000 0.00000133 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.11208 3.10245 3.60323 3.55705 3.35970 3.64887 3.64183 2.50198 2.62816 2.65006 2.65379 2.68980 2.74048 2.71056 2.70617 2.69960 2.64171 2.06767 2.07033 2.67135 2.06836 2.66584 2.06857 2.68118 2.68657 2.86898 2.07105 2.07199 2.63994 2.07169 2.64120 2.06754 2.07671 2.07822 2.07825 2.70661 2.06961 2.06981 2.08836 2.08475 2.09160 2.06437 1.96011 1.89602 1.93529 1.85359 1.71781 1.95559 1.97117 1.71325 2.01038 2.05567 2.06225 2.06957 2.15119 1.98737 2.08077 2.21368 2.06003 2.07418 2.14897 2.10834 2.08283 2.09202 2.02500 2.12510 2.13208 2.10362 2.08837 2.09112 2.05626 2.09611 2.13063 2.05745 2.10220 2.12328 2.07178 2.10989 2.10135 2.11521 2.08212 2.08585 2.11444 2.08316 2.08559 2.10042 2.07899 2.10377 2.09207 2.06321 2.12791 1.83763 1.82962 1.86525 1.96186 1.97090 1.98344 2.10283 2.09596 2.08440 2.10485 2.09352 2.08482 1.94429 1.94786 1.93662 1.88481 1.86933 1.87756 0.62219 -1.73051 2.61531 -2.61410 0.50758 -0.37628 2.74541 1.62609 -1.53541 0.98437 -0.93093 -2.98665 0.20717 -0.91190 2.28193 -1.35619 2.85424 0.74384 2.86411 0.79135 -1.31905 -3.08717 -0.00254 -0.00029 3.14087 3.12755 0.00602 0.00686 -3.11466 -3.12466 -0.00683 -0.00406 3.11377 3.08884 -0.09997 0.00694 3.10131 -0.00154 3.14048 -3.13957 0.00246 0.00614 -3.12194 -3.13919 0.01592 -0.00215 3.13788 -3.13998 0.00005 3.14097 -0.00114 -0.00105 3.14003 -0.00841 3.11964 -3.10258 0.02548 -0.00218 3.13989 3.11892 -0.02219 -0.00351 3.13841 -3.12104 0.02088 -0.00493 3.13618 -3.12736 0.01376 0.00786 -3.13406 3.13038 -0.01154 -2.32237 -0.21406 1.87977 0.83871 2.94702 -1.24234 0.00044 3.14094 -3.13957 0.00094 -0.00070 -3.14128 3.14142 0.00084 0.00103 -3.14157 -3.13949 0.00110 -0.00002 0.00000 0.00001 -0.00002 -0.00005 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00014 -0.00001 -0.00027 -0.00012 0.00015 0.00010 0.00032 -0.00004 -0.00012 0.00000 0.00000 0.00017 -0.00021 0.00004 -0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00010 -0.00006 -0.00002 -0.00013 0.00015 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00008 -0.00005 0.00001 -0.00010 0.00027 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00002 0.00009 -0.00007 -0.00002 0.00009 0.00060 0.00052 0.00034 -0.00269 -0.00271 -0.00259 -0.00261 -0.00264 -0.00266 0.00001 0.00000 -0.00060 -0.00072 -0.00059 -0.00071 0.00073 0.00080 0.00055 0.00045 0.00051 0.00027 -0.00005 0.00009 0.00000 0.00003 0.00006 0.00016 0.00009 0.00018 -0.00003 -0.00012 -0.00005 -0.00014 0.00001 -0.00007 -0.00012 -0.00020 -0.00005 -0.00008 -0.00003 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00005 0.00003 0.00007 0.00005 0.00001 -0.00001 0.00004 0.00002 0.00006 0.00006 0.00014 0.00014 -0.00001 0.00003 -0.00011 -0.00006 -0.00007 -0.00010 0.00003 0.00000 -0.00009 -0.00014 -0.00028 -0.00033 0.00013 0.00017 0.00032 0.00035 0.00492 0.00477 0.00494 0.00473 0.00458 0.00475 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 3.11205 3.10248 3.60343 3.55704 3.35955 3.64894 3.64217 2.50202 2.62814 2.65004 2.65379 2.68980 2.74048 2.71055 2.70618 2.69961 2.64172 2.06770 2.07033 2.67137 2.06836 2.66582 2.06858 2.68117 2.68658 2.86899 2.07105 2.07200 2.63994 2.07169 2.64119 2.06754 2.07673 2.07820 2.07824 2.70662 2.06961 2.06981 2.08840 2.08474 2.09157 2.06451 1.96010 1.89575 1.93517 1.85374 1.71791 1.95591 1.97112 1.71313 2.01038 2.05567 2.06241 2.06936 2.15123 1.98712 2.08104 2.21368 2.06003 2.07418 2.14897 2.10834 2.08282 2.09202 2.02498 2.12510 2.13209 2.10364 2.08836 2.09111 2.05623 2.09621 2.13057 2.05744 2.10207 2.12343 2.07178 2.10990 2.10135 2.11523 2.08211 2.08585 2.11444 2.08313 2.08562 2.10042 2.07899 2.10377 2.09206 2.06320 2.12792 1.83756 1.82954 1.86520 1.96187 1.97080 1.98370 2.10283 2.09596 2.08439 2.10485 2.09353 2.08481 1.94422 1.94784 1.93671 1.88474 1.86930 1.87766 0.62279 -1.72999 2.61566 -2.61679 0.50487 -0.37887 2.74279 1.62345 -1.53807 0.98439 -0.93093 -2.98725 0.20646 -0.91248 2.28122 -1.35545 2.85504 0.74439 2.86456 0.79186 -1.31878 -3.08722 -0.00245 -0.00029 3.14090 3.12761 0.00618 0.00695 -3.11448 -3.12469 -0.00695 -0.00411 3.11363 3.08886 -0.10004 0.00682 3.10111 -0.00159 3.14040 -3.13959 0.00240 0.00615 -3.12192 -3.13919 0.01592 -0.00210 3.13791 -3.13991 0.00010 3.14097 -0.00115 -0.00101 3.14005 -0.00835 3.11970 -3.10244 0.02562 -0.00219 3.13992 3.11882 -0.02226 -0.00357 3.13831 -3.12101 0.02088 -0.00503 3.13604 -3.12764 0.01343 0.00799 -3.13390 3.13071 -0.01118 -2.31745 -0.20928 1.88471 0.84344 2.95161 -1.23759 0.00043 3.14093 -3.13956 0.00094 -0.00070 -3.14128 3.14144 0.00086 0.00101 -3.14158 -3.13950 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007411 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100050e-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 1 1 1 1 2 2 2 6 6 7 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 20 21 21 22 23 23 23 3 4 5 7 5 8 20 8 10 13 14 11 10 12 18 19 12 24 25 16 26 17 27 16 17 23 28 29 21 30 22 31 32 33 34 22 35 36 37 38 39 1.6468 1.6417 1.9067 1.8823 1.7779 1.9309 1.9272 1.324 1.3908 1.4023 1.4043 1.4234 1.4502 1.4344 1.432 1.4286 1.3979 1.0942 1.0956 1.4136 1.0945 1.4107 1.0946 1.4188 1.4217 1.5182 1.096 1.0965 1.397 1.0963 1.3977 1.0941 1.0989 1.0997 1.0998 1.4323 1.0952 1.0953 1.1051 1.1032 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 5 5 8 1 8 1 1 13 2 2 6 10 10 12 6 6 9 8 8 12 9 9 11 7 7 16 7 7 17 16 16 17 13 13 15 14 14 15 9 9 21 10 10 22 2 2 2 32 32 33 18 18 22 19 19 21 15 15 15 37 37 38 1 1 1 1 1 1 2 2 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 4 5 7 5 7 7 8 20 20 2 10 13 14 14 6 11 11 12 18 18 9 19 19 12 24 24 11 25 25 16 26 26 17 27 27 17 23 23 15 28 28 15 29 29 21 30 30 22 31 31 32 33 34 33 34 34 22 35 35 21 36 36 37 38 39 38 39 39 118.2797 112.3058 108.6341 110.8839 106.2029 98.4231 112.0469 112.9395 98.1622 115.1862 117.7814 118.1579 118.5775 123.2541 113.8681 119.2194 126.8345 118.0309 118.842 123.1268 120.7989 119.3372 119.8639 116.024 121.7593 122.159 120.5287 119.6547 119.8121 117.8152 120.0982 122.0761 117.8833 120.4472 121.655 118.7044 120.8879 120.3985 121.1927 119.2968 119.5105 121.1483 119.3561 119.4956 120.3454 119.1171 120.5374 119.8665 118.213 121.9204 105.2887 104.8293 106.8707 112.4064 112.9243 113.6427 120.4831 120.0898 119.4271 120.5989 119.9499 119.4512 111.3998 111.6041 110.9599 107.9914 107.1045 107.5764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 3 3 4 4 5 5 8 20 5 5 20 20 5 5 5 8 8 8 10 10 8 8 1 1 14 14 1 1 13 13 2 2 6 6 12 12 18 18 10 10 18 18 10 10 12 12 6 6 9 9 8 8 24 24 7 7 26 26 7 7 27 27 17 17 23 23 16 16 23 23 16 16 16 17 17 17 9 9 30 30 10 10 31 31 18 18 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 5 5 5 7 7 7 7 7 7 5 5 8 8 8 8 20 20 20 20 20 20 8 8 10 10 13 13 13 13 14 14 14 14 11 11 11 11 10 10 10 10 12 12 12 12 18 18 18 18 19 19 19 19 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 2 2 2 13 14 13 14 13 14 1 1 6 11 6 11 32 33 34 32 33 34 2 11 9 19 16 26 16 26 17 27 17 27 12 24 12 24 6 19 6 19 11 25 11 25 21 30 21 30 22 31 22 31 9 25 9 25 15 28 15 28 15 29 15 29 13 28 13 28 14 29 14 29 37 38 39 37 38 39 22 35 22 35 21 36 21 36 19 36 19 35.6489 -99.1508 149.8464 -149.7768 29.0825 -21.559 157.3002 93.1681 -87.9727 56.4004 -53.3381 -171.1225 11.8702 -52.2478 130.7449 -77.7037 163.5359 42.6188 164.1013 45.3409 -75.5762 -176.8819 -0.1456 -0.0164 179.9589 179.1952 0.345 0.3931 -178.4571 -179.0299 -0.3912 -0.2326 178.4061 176.9777 -5.7278 0.3975 177.692 -0.0883 179.9365 -179.8839 0.141 0.3516 -178.874 -179.8623 0.9121 -0.1232 179.7873 -179.9077 0.0028 179.9642 -0.065 -0.0603 179.9105 -0.4819 178.7425 -177.7646 1.4598 -0.1248 179.9024 178.7012 -1.2716 -0.2011 179.8177 -178.8224 1.1964 -0.2826 179.6902 -179.1845 0.7882 0.4503 -179.5685 179.3577 -0.6611 -133.0621 -12.2646 107.7027 48.0545 168.8521 -71.1806 0.0249 179.9628 -179.8842 0.0537 -0.04 -179.9824 179.9903 0.048 0.0589 -179.9984 -179.8794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.32409999999976 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0.81621 0.22958 0.24695 0.11351 1.17439 0.81411 0.75608 0.53083 0.92084 0.91726 0.78146 0.05783 0.10825 0.18247 1.17440 0.81411 0.75778 0.52911 0.93310 0.90263 0.78239 0.14994 -0.03261 0.20212 1.17415 0.81430 0.72433 0.72550 0.92496 0.90458 0.92268 0.22135 0.19096 0.21548 0.50723 0.21033 0.51596 0.22641 0.50732 0.20022 0.51040 0.21348 0.51895 0.23271 0.51814 0.23534 0.51767 0.23969 0.51334 0.21906 0.50399 0.21032 0.49935 0.21016 0.48847 0.17055 0.51768 0.24360 0.51713 0.24139 0.51072 0.25795 0.51316 0.25918 0.50800 0.24912 4.7950 6.2629 2.8895 8.4003 -133.8585 -142.6841 -152.3703 -14.2534 -19.7595 3.2392 9.1125 0.2869 -9.3993 -14.2534 -19.7595 3.2392 155.5677 132.5661 127.7526 73.0271 132.6093 67.6394 13.9488 26.9248 34.6735 21.9841 -8234.9288 -3029.5405 -1239.2178 -304.7587 52.2848 -424.7987 -415.8737 452.8070 -480.3335 -1966.0087 -1674.1463 -704.3624 -195.0724 102.5808 -177.6741 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 0 328.32409999999976 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,12,13,14,11,15,9,7,10,8,6,5,3,4,2,1/E:(7,8)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1,21.1,22.3/rA:39SS3O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;;s1;s2s6;;s6s9;s8;s9s11;s7;s7;;s13s15;s14s15;s9;s10;s2;s18;s19s21;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111560 0.000000 1.646842 3.426305 0.000000 1.641744 4.034779 2.822996 0.000000 1.906747 1.777878 2.954899 2.926229 0.000000 4.870647 2.747765 4.719819 5.187742 4.236255 0.000000 1.882308 4.458052 2.869866 2.821882 2.868840 6.634206 0.000000 3.707535 1.930901 3.879232 3.958049 3.076754 1.323991 5.465514 0.000000 5.785083 4.679980 5.812972 5.375279 5.634514 2.470365 7.639072 2.751418 0.000000 5.804542 4.068518 5.627745 5.803845 5.398490 1.390763 7.647381 2.324582 1.450202 0.000000 3.550158 2.904772 4.049618 3.188857 3.331139 2.457349 5.322320 1.423383 2.459417 2.827024 0.000000 4.749995 4.185953 5.079385 4.108603 4.726030 2.837288 6.540427 2.392962 1.434367 2.472972 1.397932 0.000000 2.828602 5.384925 4.089591 3.066202 3.649053 7.514027 1.402349 6.254738 8.243158 8.438186 5.857968 7.000300 0.000000 2.836213 4.954200 3.174969 4.082498 3.597490 7.244414 1.404324 6.210858 8.536206 8.357033 6.321828 7.571763 2.469516 0.000000 4.685143 6.955486 5.437052 5.372697 5.324084 9.354438 2.802942 8.193712 10.419841 10.422571 8.057236 9.274121 2.467568 2.466980 0.000000 4.143739 6.574806 5.227970 4.457636 4.831062 8.846144 2.411420 7.602228 9.653307 9.816733 7.258372 8.410529 1.413617 2.833068 1.418817 0.000000 4.146920 6.229859 4.553239 5.199687 4.792131 8.618977 2.411472 7.564901 9.899841 9.745726 7.631897 8.884717 2.834027 1.410701 1.421672 2.443721 0.000000 7.078364 6.108501 7.051589 6.507884 7.040657 3.760057 8.928141 4.181701 1.432045 2.481425 3.787380 2.520564 9.471926 9.855407 11.700949 10.885334 11.214668 0.000000 7.099860 5.166235 6.741525 7.186652 6.655994 2.433490 8.931207 3.629429 2.491398 1.428565 4.255576 3.783602 9.792584 9.537686 11.693827 11.157299 10.934507 2.852400 0.000000 3.691704 1.927173 3.091771 4.933720 3.089609 3.128223 4.944318 2.915306 5.320765 4.418738 4.084370 5.150638 6.175699 4.996340 7.338902 7.265179 6.303036 6.659841 5.195486 0.000000 8.139666 6.855129 7.936361 7.732808 8.010197 4.228837 10.014256 4.993062 2.454338 2.838135 4.913106 3.785387 10.660634 10.839398 12.810169 12.072203 12.226198 1.396999 2.458224 7.168199 0.000000 8.148599 6.453659 7.799549 8.028470 7.842717 3.708289 10.015188 4.770481 2.847058 2.445988 5.101205 4.280324 10.804668 10.695334 12.806485 12.195788 12.097713 2.456230 1.397664 6.531426 1.432278 0.000000 6.203179 8.393177 6.901214 6.837000 6.772222 10.847566 4.321070 9.691784 11.931550 11.932657 9.557290 10.771167 3.859709 3.854625 1.518199 2.555303 2.551550 13.208806 13.198520 8.738981 14.326217 14.321048 0.000000 2.891205 3.039759 3.776613 2.279674 2.838018 3.429229 4.521577 2.205154 3.465552 3.919459 1.094162 2.186250 4.892829 5.655861 7.183249 6.291198 6.893467 4.700239 5.347765 4.393724 5.910393 6.179951 8.664770 0.000000 5.131113 5.066047 5.597746 4.151292 5.320082 3.932748 6.818475 3.400119 2.193787 3.470841 2.162711 1.095571 7.094301 7.960310 9.465118 8.486506 9.212989 2.770132 4.677785 6.102104 4.158278 4.941600 10.932419 2.525224 0.000000 2.927565 5.414082 4.380589 2.589887 3.712020 7.315074 2.168883 6.011434 7.759752 8.116938 5.394305 6.434132 1.094531 3.450314 3.469170 2.199916 3.928050 8.921461 9.515100 6.444294 10.175017 10.441088 4.753179 4.349637 6.399015 0.000000 2.946097 4.641434 2.748327 4.416806 3.627900 6.826388 2.174473 5.936758 8.303171 7.973773 6.252276 7.490378 3.452580 1.094641 3.466538 3.927344 2.192973 9.628887 9.054493 4.293662 10.506996 10.246993 4.742954 5.754754 7.995562 4.338654 0.000000 5.000114 7.400044 6.188972 5.040418 5.627296 9.618850 3.406618 8.338310 10.263393 10.532065 7.867636 8.956243 2.171551 3.929019 2.178541 1.095952 3.438110 11.447279 11.905647 8.237030 12.686609 12.896238 2.760256 6.841929 8.925108 2.531395 5.023252 0.000000 5.006101 6.850929 5.155565 6.177406 5.569732 9.246739 3.407710 8.279551 10.674383 10.415898 8.474471 9.737867 3.930472 2.169988 2.181359 3.438010 1.096452 12.000738 11.534032 6.682955 12.947738 12.732615 2.752778 7.807374 10.126608 5.024425 2.522883 4.345258 0.000000 7.368644 6.761580 7.461539 6.564487 7.477598 4.649866 9.165019 4.844423 2.186425 3.473730 4.149771 2.760128 9.573470 10.188229 11.886008 10.976864 11.508847 1.096289 3.948688 7.439177 2.170203 3.454218 13.374401 4.890163 2.556976 8.927332 10.056935 11.455660 12.350540 0.000000 7.382414 5.164292 6.915292 7.694638 6.801455 2.638908 9.146995 3.956407 3.471874 2.171554 4.866341 4.642960 10.104666 9.615447 11.849910 11.426008 10.998402 3.946279 1.094094 4.940782 3.462693 2.183480 13.332629 5.930488 5.613929 9.929729 9.041782 12.230566 11.514331 5.042544 0.000000 4.194937 2.457352 3.665890 5.611014 3.395969 4.065123 5.087971 3.857424 6.353638 5.395048 5.029853 6.165723 6.346011 4.894460 7.182887 7.281986 6.072344 7.700593 6.086470 1.098950 8.169405 7.453700 8.491706 5.237162 7.110222 6.755078 4.124923 8.281378 6.315346 8.495142 5.705456 0.000000 4.561134 2.451189 3.887282 5.611240 3.945707 2.570995 5.967059 2.844496 4.881177 3.772183 4.165229 5.009111 7.166594 6.073934 8.424173 8.306368 7.393095 6.132821 4.322892 1.099748 6.458434 5.674801 9.833572 4.724365 6.039967 7.350488 5.355170 9.258370 7.762258 7.014452 3.944605 1.827152 0.000000 3.133488 2.480655 2.153097 4.398571 3.145100 3.549187 4.415018 3.179863 5.396705 4.687884 4.080569 5.109585 5.707828 4.444416 6.864549 6.806482 5.797745 6.696938 5.541526 1.099763 7.289209 6.784308 8.284407 4.276921 5.960879 6.012772 3.697172 7.804495 6.190561 7.388818 5.417787 1.832674 1.840921 0.000000 9.124489 7.942581 8.914036 8.623075 9.060016 5.323812 10.994930 6.067773 3.448772 3.933189 5.896908 4.680238 11.599774 11.845839 13.785153 13.013132 13.228034 2.164525 3.441575 8.244266 1.095188 2.189116 15.298614 6.850198 4.874407 11.072732 11.526640 13.595920 13.961316 2.503106 4.360856 9.248595 7.521797 8.334691 0.000000 9.138585 7.329681 8.700248 9.084187 8.799561 4.594077 10.996538 5.745500 3.942232 3.440998 6.170309 5.375619 11.830973 11.614365 13.779259 13.213505 13.019617 3.440228 2.163718 7.258734 2.189466 1.095296 15.290230 7.254890 6.020465 11.498456 11.109281 13.937135 13.610523 4.349309 2.523057 8.121071 6.318593 7.551435 2.508898 0.000000 6.693438 8.567505 7.325152 7.508350 7.034546 11.130494 4.838263 10.024632 12.404435 12.290695 10.027640 11.301282 4.562633 4.162931 2.179577 3.357588 2.801694 13.727643 13.512387 8.839073 14.794732 14.694470 1.105111 9.186284 11.547362 5.506073 4.915123 3.639428 2.674294 13.964242 13.563766 8.457477 9.938573 8.474173 15.798255 15.633553 0.000000 6.692897 8.894084 7.576684 7.123375 7.199235 11.340362 4.841073 10.130642 12.294940 12.387290 9.884207 11.066816 4.079130 4.642141 2.180675 2.670380 3.466017 13.546082 13.698043 9.434641 14.717675 14.787695 1.103205 8.928375 11.147342 4.790276 5.616172 2.421739 3.812951 13.645691 13.887380 9.232090 10.521069 9.016630 15.670897 15.785991 1.786468 0.000000 6.667437 9.048889 7.182358 7.268134 7.465022 11.400969 4.821691 10.270007 12.426154 12.448985 10.114396 11.279835 4.444871 4.256224 2.175359 3.209197 2.947814 13.668436 13.697413 9.235727 14.778579 14.791688 1.106826 9.237495 11.413650 5.333983 5.053123 3.403610 2.951367 13.813530 13.841042 9.017398 10.320554 8.676991 15.730342 15.752072 1.779280 1.783140 0.000000 0.7398997 0.0886891 0.0834878 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= 270 270 270 270 270 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 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 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= 15931 NPrTT= 79930 LenC2= 12467 LenP2D= 37598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.97D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1711.04994450739 -1710.88584480300 0.164099704395 -1711.45687587198 -0.571031068985 -1711.65573796798 -0.198862096004 -1711.75142696528 -0.095688997298 -1711.77607879905 -0.024651833767 -1711.77880428785 -0.002725488800 -1711.77970337953 -0.000899091681 -1711.77975872427 -0.000055344743 -1711.77976421265 -0.000005488373 -1711.77978978622 -0.000025573577 -1711.77979634059 -0.000006554369 -1711.77979339012 0.000002950474 -1711.77979693555 -0.000003545437 -1711.77979703687 -0.000000101315 -1711.77979703895 -0.000000002082 -1711.77979703908 -0.000000000124 -1711.77979703904 0.000000000038 -1711.77979703909 -0.000000000057 -1711.77979704 19 1.707625047851e+03 -8.396334916780e+03 2.790520410084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88650705e+00 2.46400017e+00 1.13680725e+00 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 16 8 8 7 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 0.057497282 0.037372449 0.081447001 0.036252711 -0.033224691 0.013325659 -0.123779939 -0.129573344 -0.017380823 0.066060361 0.069620847 -0.144651956 -0.050322002 -0.012505160 0.070885780 0.011694096 0.002391328 -0.001732534 -0.021852230 0.040439874 0.030065891 0.019433175 0.036075317 0.000268975 -0.002656623 0.009635643 0.003941343 0.005238559 -0.015404881 -0.007590875 -0.017012068 -0.014534183 0.000888042 0.010293119 0.011272010 0.000172663 0.011500902 0.002580807 -0.016661113 -0.004130920 -0.015798602 0.007157886 -0.000498923 0.007380283 0.002893785 -0.001841323 -0.000289355 0.001482116 0.000475376 -0.002114971 -0.000871423 -0.015929254 0.000686311 0.005937253 -0.014067289 -0.015875966 -0.000594001 0.013402132 -0.009304793 -0.061623394 0.016523193 0.002477997 -0.005002344 0.013219194 0.013890615 0.000154420 -0.005841720 0.009547676 0.006241630 -0.001288692 -0.001558440 -0.000082870 -0.002214726 0.002548242 0.001621885 0.000151910 -0.002461695 0.000497081 0.000914598 -0.000946053 -0.001196737 0.000340249 0.005024284 -0.001462027 -0.002437972 -0.000734085 0.004597579 -0.001298147 0.004261940 0.001934018 -0.000192659 -0.002211764 -0.000659089 -0.002152661 -0.004209630 0.007084886 0.003207112 -0.000131799 0.006896566 -0.001207500 0.001064279 0.010962351 0.001556385 0.003619544 0.000670563 0.003190414 -0.001001726 -0.001415881 0.000018369 -0.001123179 0.003985216 0.001807745 0.002740805 -0.002454633 -0.004052236 0.000374066 0.000267111 0.144651956 0.028808242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1711.89380615459 -1711.89385063848 -0.000044483887 -1711.89384971052 0.000000927952 -1711.89385077589 -0.000001065371 -1711.89385088425 -0.000000108361 -1711.89385090532 -0.000000021070 -1711.89385090644 -0.000000001119 -1711.89385090650 -0.000000000059 -1711.89385090653 -0.000000000032 -1711.89385090656 -0.000000000026 -1711.89385091 10 1.705263077438e+03 -8.176110836075e+03 2.682697390732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.273055 -88.188904 -18.745789 -18.743473 -14.029576 -14.018423 -9.987960 -9.967509 -9.945007 -9.943982 -9.941020 -9.931803 -9.930690 -9.930500 -9.930129 -9.929730 -9.928671 -9.925986 -9.924346 -9.922362 -9.917322 -9.916769 -9.900640 -7.864253 -7.786590 -5.884009 -5.882607 -5.881305 -5.807472 -5.805751 -5.798459 -0.946570 -0.902731 -0.853666 -0.815866 -0.796434 -0.792337 -0.753960 -0.725864 -0.709991 -0.693155 -0.690179 -0.689913 -0.648302 -0.620641 -0.597652 -0.595028 -0.563882 -0.563461 -0.559160 -0.525999 -0.496974 -0.479536 -0.476659 -0.460506 -0.434623 -0.431022 -0.421811 -0.415903 -0.409925 -0.406244 -0.403689 -0.397834 -0.394066 -0.390863 -0.388896 -0.382081 -0.380019 -0.377773 -0.367046 -0.348265 -0.339068 -0.334238 -0.329939 -0.328732 -0.326051 -0.312321 -0.305009 -0.294470 -0.292248 -0.250461 -0.248062 -0.239833 -0.236131 -0.232250 -0.228302 -0.224583 -0.221607 -0.209335 -0.194213 -0.106157 -0.084599 -0.069558 -0.063871 -0.050407 -0.042938 -0.038594 -0.022058 -0.014145 0.004558 0.020266 0.033458 0.040059 0.087904 0.088625 0.090196 0.105554 0.106291 0.108339 0.117044 0.118399 0.123160 0.130173 0.134057 0.142520 0.146753 0.154298 0.160911 0.163590 0.168506 0.174046 0.176261 0.178636 0.190240 0.199583 0.208298 0.216406 0.219219 0.227204 0.233166 0.237975 0.241323 0.253666 0.255471 0.259191 0.268063 0.273295 0.281983 0.286023 0.289458 0.303296 0.310001 0.313106 0.321311 0.327611 0.329878 0.335391 0.337516 0.339772 0.342511 0.343964 0.358200 0.359458 0.361203 0.366500 0.371127 0.375222 0.382436 0.385139 0.388042 0.391897 0.396535 0.402231 0.408566 0.412632 0.416588 0.419521 0.424515 0.429395 0.433621 0.442143 0.467289 0.467688 0.484135 0.490302 0.499685 0.514787 0.521083 0.527347 0.541177 0.551964 0.554869 0.576673 0.595971 0.598727 0.610217 0.612442 0.620929 0.627023 0.630318 0.638071 0.653515 0.661155 0.668085 0.678575 0.686242 0.714398 0.726227 0.728210 0.736644 0.744969 0.752234 0.762952 0.780662 0.807629 0.822002 0.841964 0.857832 0.877907 0.886288 0.889094 0.913281 0.914927 0.926919 0.936125 0.937558 0.957427 0.967049 0.978829 0.995369 1.003556 1.010521 1.015962 1.026877 1.037930 1.042398 1.062529 1.080848 1.096439 1.114177 1.116549 1.139907 1.164849 1.172973 1.187020 1.213224 1.223834 1.246680 1.264845 1.276368 1.340842 1.388807 1.428577 1.440996 1.448171 1.465930 1.567096 5.072700 5.084681 5.125391 5.149656 5.155091 5.193167 7.358129 7.491101 22.261129 22.286078 22.441453 22.510108 22.520182 22.540381 22.550918 22.563066 22.568640 22.604862 22.640005 22.646809 22.662443 22.689830 22.729850 22.752263 22.771261 31.389414 31.531519 41.434532 41.467246 191.593944 191.747097 121.098136 121.096384 29.119587 29.119242 22.045105 22.048767 15.954418 15.954159 15.953337 15.953568 15.954393 15.953715 15.956800 15.955976 15.954380 15.955953 15.954811 15.954298 15.954667 15.954650 15.955001 15.955103 15.956005 18.407007 18.397648 17.470174 17.474517 17.476564 17.460526 17.464189 17.474249 2.563678 1.861232 2.840958 2.088017 1.533198 1.649764 1.639969 1.812388 1.734414 1.664308 1.651881 1.781906 1.752457 1.698770 1.856745 1.771182 1.462954 1.473455 1.976271 1.654749 1.425387 1.355947 1.413049 1.612564 1.533945 1.358523 1.459532 1.637376 1.412233 1.414641 1.220281 1.138598 1.380942 1.293789 1.180230 0.962249 1.949085 1.659054 1.442113 1.221988 1.390275 1.387243 1.111309 1.427024 1.479833 1.356880 1.860495 1.220611 1.972219 1.301971 1.797852 1.269347 1.591318 1.551677 1.552342 2.112068 2.232899 2.208249 1.884777 1.581874 2.582424 1.855662 2.097098 1.421630 1.811265 2.098441 2.387350 2.408332 2.677326 2.022134 2.469782 2.731594 1.395172 1.535733 1.186145 1.799793 1.251739 1.302821 1.245911 1.245309 1.212840 1.143057 1.289089 1.167549 1.203801 1.177670 1.375382 1.082135 1.315567 1.278386 1.246281 1.495709 0.983395 1.143804 1.451211 1.322322 1.290963 1.319458 1.216368 1.420906 1.432303 1.337200 1.294445 1.329704 1.402328 1.379550 1.421534 1.404139 1.490288 1.527817 1.647860 1.642998 1.957938 1.514857 1.709704 1.720224 1.985048 1.913157 1.845582 1.300897 1.624220 1.569995 1.575751 2.027416 1.644502 1.791225 1.948964 2.094675 1.586048 1.951578 1.813825 2.380063 2.198308 1.894151 2.128990 1.821240 1.601290 1.703388 2.224280 2.153285 1.893403 2.093512 1.935218 1.742189 1.639596 2.287029 2.333698 2.499574 2.628491 2.552831 2.365038 2.220053 2.742429 2.349412 3.027592 3.370374 2.449934 2.411963 2.420434 2.493460 2.465779 2.215886 2.418006 2.438778 2.366287 2.483449 2.263553 2.462926 2.411186 2.151742 2.302106 2.412417 2.647618 2.636369 2.646635 2.642465 2.749258 2.855854 3.083346 2.816852 2.930244 2.895979 2.924765 2.985128 2.797388 3.027237 2.954321 2.908334 2.930181 3.005949 3.107203 2.934543 3.006108 2.990574 2.883445 2.577239 2.895105 2.751777 2.833109 2.689544 2.831772 2.798896 2.910613 2.647676 2.810699 2.912001 3.213261 2.570946 2.715666 2.796620 3.485977 3.469648 3.161846 3.812639 3.713186 4.680624 13.836243 13.861876 13.855614 13.874807 13.864870 13.863756 29.712712 29.786749 57.410176 57.407740 57.407798 57.409263 57.411348 57.396635 57.400568 57.407735 57.402375 57.402306 57.400022 57.384233 57.398279 57.395787 57.392124 57.379193 57.383462 80.076464 80.068386 105.856420 105.853230 495.315434 495.425337 1.705263077438D+03 PT18486.700S Mon Mar 5 14:49:25 2018 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 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74109 1.22729 0.97865 1.00452 1.14812 0.60228 1.79767 1.79631 1.79572 0.20986 0.20912 0.20906 0.69877 0.69002 0.68481 0.55480 0.38269 0.39003 0.74115 1.22717 0.98025 1.00428 1.11755 0.80263 1.79347 1.79773 1.80014 0.21053 0.21028 0.20996 0.64812 0.69751 0.72857 0.37535 0.52698 0.60272 1.13284 0.85898 0.97308 1.01690 1.22781 1.16663 0.87229 0.52219 0.47974 0.32196 1.13284 0.85896 0.97497 1.01621 1.19282 0.86723 1.20547 0.49092 0.31390 0.50169 1.16078 0.82942 0.94123 1.03011 0.87204 0.91566 0.81865 0.31246 0.31453 0.35834 1.15966 0.83038 0.87757 0.74771 0.91393 1.15569 0.87931 -0.07217 0.30081 0.19451 1.17445 0.81391 0.75146 0.57180 0.78894 0.90966 0.87283 -0.05250 0.07300 0.12378 1.17446 0.81397 0.75659 0.58646 0.83080 0.89234 0.81058 0.07166 0.16031 0.18769 1.17435 0.81389 0.75927 0.41043 0.90054 0.90699 0.80351 -0.06858 -0.25133 0.13604 1.17438 0.81385 0.76546 0.40485 0.85942 0.90417 0.81411 0.07439 0.08557 0.16955 1.17438 0.81403 0.75893 0.53152 0.93196 0.89227 0.79542 0.09353 -0.07263 0.21291 1.17442 0.81399 0.76066 0.54476 0.88321 0.94972 0.76501 0.04031 0.18863 0.18151 1.17440 0.81404 0.75722 0.53613 0.92747 0.87161 0.81150 0.06526 0.15422 0.12016 1.17439 0.81405 0.75620 0.53044 0.90444 0.86794 0.83999 -0.01518 0.16935 0.20177 1.17446 0.81406 0.76245 0.38535 0.89822 0.85141 0.81086 -0.10663 -0.06976 0.02567 1.17440 0.81406 0.75370 0.54773 0.90006 0.87059 0.83740 0.07416 0.18587 0.23345 1.17439 0.81407 0.75264 0.54889 0.91060 0.87131 0.82905 0.11061 0.16992 0.15870 1.17438 0.81404 0.75412 0.55455 0.88259 0.93962 0.79032 0.08854 0.17764 0.20658 1.17439 0.81403 0.75659 0.53896 0.88264 0.94536 0.78336 0.05457 0.16973 0.19232 1.17432 0.81424 0.73117 0.83329 0.97079 0.90762 0.79897 0.21660 0.20777 0.14813 1.17442 0.81413 0.75605 0.53982 0.90651 0.91073 0.78482 0.14683 0.00610 0.20272 1.17443 0.81414 0.75767 0.53973 0.90264 0.91123 0.78541 0.11708 -0.00591 0.21867 1.17419 0.81433 0.72345 0.73301 0.87519 0.93366 0.92459 0.14916 0.24248 0.23175 0.49758 0.19103 0.51246 0.22904 0.50681 0.20985 0.50897 0.22117 0.51503 0.24455 0.51471 0.24708 0.51410 0.24413 0.51201 0.22471 0.50546 0.23488 0.50029 0.21042 0.49114 0.16576 0.51495 0.24944 0.51470 0.24755 0.50798 0.26051 0.51067 0.26163 0.50628 0.25486 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 S O O N 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 0.879172 0.525625 -0.572433 -0.555008 -0.553225 0.012608 -0.027340 -0.284863 0.414892 -0.065752 -0.132316 -0.302238 -0.231996 -0.243389 0.453909 -0.391417 -0.340183 -0.382387 -0.311957 -0.802902 -0.242132 -0.215091 -0.801814 0.311392 0.258500 0.283340 0.269857 0.240418 0.238206 0.241766 0.263284 0.259664 0.289286 0.343097 0.235611 0.237750 0.231514 0.227695 0.238857 0.00000 6.04020200e-01 -5.95025117e-01 4.26494571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5353 -1.5124 0.1084 2.1578 -94.4531 -140.5200 -155.2987 6.3529 -17.3778 9.0338 35.6375 -10.4294 -25.2081 6.3529 -17.3778 9.0338 -78.2121 -138.9601 31.8673 6.4852 7.5062 -24.6392 -12.3178 -37.4923 7.1550 -23.1231 -11589.5163 -1556.6306 -1361.8802 412.7982 636.4092 409.7376 -109.0578 1544.5708 -110.4337 -2407.8744 -2426.3153 -454.0570 66.5415 427.0666 35.7201 0 -1711.8938509 4.139E-9 1.411E-5 26.4956019,-7.7540159,-18.7415861,4.7232508,-12.919963,6.716407 C01 [X(C17H16N2O2S2)] 0.6040202 -0.5950251 0.0426495 @ -0.000011289 0.000003596 -0.000013744 -0.000033688 0.000045522 0.000060293 0.000000515 0.000016954 0.000010772 0.000003291 -0.000001169 -0.000013860 0.000010438 -0.000051878 -0.000006165 -0.000018401 -0.000005273 0.000005478 0.000014529 0.000007251 0.000019823 0.000032856 0.000018671 -0.000017528 -0.000004551 -0.000002092 0.000007670 -0.000000487 -0.000001933 0.000001174 0.000013267 0.000013614 0.000006284 -0.000001794 -0.000013068 0.000000550 -0.000008505 -0.000011273 -0.000012959 -0.000004890 -0.000006589 -0.000007164 -0.000003858 -0.000003980 -0.000010624 0.000005556 -0.000005627 0.000007998 -0.000000711 0.000022235 0.000001001 0.000011432 -0.000009942 0.000002372 0.000015517 0.000007420 -0.000006822 -0.000016074 -0.000029962 -0.000064807 -0.000008267 0.000001564 0.000008196 -0.000010096 -0.000007330 0.000006924 0.000001183 0.000014155 -0.000001673 0.000001266 -0.000014056 0.000001376 0.000002709 -0.000005840 0.000008312 0.000001400 -0.000000174 0.000006948 0.000000601 0.000006727 -0.000004561 0.000003122 -0.000000947 0.000001647 0.000003233 0.000004879 -0.000008760 0.000003202 -0.000005522 0.000007898 -0.000001945 -0.000000397 -0.000002086 0.000003581 -0.000001174 -0.000000689 -0.000004916 0.000001055 0.000002397 -0.000003365 0.000021468 0.000004480 0.000001096 -0.000002769 0.000007663 -0.000001236 -0.000000191 0.000001687 0.000001022 0.000001919 0.000003432 0.000002410 0.000002684 -0.000010347 0.000001848 -0.000008528 -0.000002586 328.32409999999976 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,12,13,14,11,15,9,7,10,8,6,5,3,4,2,1/E:(7,8)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1,21.1,22.3/rA:39SS3O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;;s1;s2s6;;s6s9;s8;s9s11;s7;s7;;s13s15;s14s15;s9;s10;s2;s18;s19s21;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000265186 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.32409999999976 0 1 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,12,13,14,11,15,9,7,10,8,6,5,3,4,2,1/E:(7,8)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1,21.1,22.3/rA:39SS3O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;;s1;s2s6;;s6s9;s8;s9s11;s7;s7;;s13s15;s14s15;s9;s10;s2;s18;s19s21;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28576.inp" -scrdir="/scratch/" chk=000265186-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 000265186 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 32 16 16 14 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 31.9720718 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000038 0.155204 0.027568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.058313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.2565014523 278 640 278 90 90 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 0 328.32409999999976 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,12,13,14,11,15,9,7,10,8,6,5,3,4,2,1/E:(7,8)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1,21.1,22.3/rA:39SS3O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;;s1;s2s6;;s6s9;s8;s9s11;s7;s7;;s13s15;s14s15;s9;s10;s2;s18;s19s21;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111560 0.000000 1.646842 3.426305 0.000000 1.641744 4.034779 2.822996 0.000000 1.906747 1.777878 2.954899 2.926229 0.000000 4.870648 2.747765 4.719820 5.187743 4.236256 0.000000 1.882307 4.458052 2.869866 2.821882 2.868839 6.634206 0.000000 3.707535 1.930900 3.879232 3.958049 3.076754 1.323992 5.465514 0.000000 5.785084 4.679981 5.812972 5.375279 5.634514 2.470366 7.639073 2.751419 0.000000 5.804542 4.068518 5.627746 5.803845 5.398491 1.390763 7.647381 2.324583 1.450203 0.000000 3.550158 2.904772 4.049618 3.188858 3.331139 2.457350 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7.099860 5.166235 6.741526 7.186652 6.655994 2.433490 8.931207 3.629429 2.491399 1.428565 4.255576 3.783602 9.792584 9.537686 11.693827 11.157299 10.934507 2.852400 0.000000 3.691704 1.927174 3.091771 4.933719 3.089609 3.128223 4.944318 2.915306 5.320766 4.418738 4.084370 5.150637 6.175699 4.996340 7.338902 7.265179 6.303036 6.659841 5.195486 0.000000 8.139666 6.855129 7.936361 7.732808 8.010196 4.228837 10.014255 4.993062 2.454338 2.838134 4.913106 3.785387 10.660633 10.839397 12.810169 12.072203 12.226198 1.396998 2.458224 7.168199 0.000000 8.148599 6.453659 7.799549 8.028470 7.842717 3.708288 10.015187 4.770481 2.847057 2.445987 5.101205 4.280323 10.804668 10.695334 12.806485 12.195788 12.097712 2.456230 1.397664 6.531426 1.432278 0.000000 6.203179 8.393178 6.901214 6.837000 6.772223 10.847567 4.321070 9.691784 11.931551 11.932658 9.557290 10.771167 3.859709 3.854626 1.518199 2.555303 2.551551 13.208806 13.198520 8.738982 14.326217 14.321048 0.000000 2.891206 3.039758 3.776614 2.279675 2.838018 3.429229 4.521576 2.205154 3.465552 3.919460 1.094162 2.186250 4.892830 5.655861 7.183249 6.291198 6.893468 4.700239 5.347765 4.393724 5.910393 6.179950 8.664770 0.000000 5.131113 5.066046 5.597746 4.151292 5.320082 3.932749 6.818475 3.400119 2.193787 3.470841 2.162711 1.095571 7.094301 7.960310 9.465118 8.486506 9.212990 2.770132 4.677785 6.102104 4.158277 4.941599 10.932419 2.525224 0.000000 2.927564 5.414081 4.380589 2.589887 3.712019 7.315074 2.168883 6.011434 7.759752 8.116938 5.394305 6.434132 1.094531 3.450314 3.469170 2.199916 3.928051 8.921461 9.515100 6.444294 10.175016 10.441088 4.753179 4.349637 6.399015 0.000000 2.946097 4.641434 2.748327 4.416806 3.627901 6.826388 2.174473 5.936758 8.303171 7.973774 6.252276 7.490378 3.452580 1.094641 3.466538 3.927345 2.192973 9.628887 9.054493 4.293662 10.506995 10.246993 4.742955 5.754754 7.995562 4.338654 0.000000 5.000115 7.400044 6.188973 5.040419 5.627296 9.618851 3.406619 8.338310 10.263394 10.532065 7.867637 8.956243 2.171552 3.929020 2.178541 1.095952 3.438110 11.447280 11.905647 8.237030 12.686610 12.896238 2.760256 6.841930 8.925109 2.531395 5.023253 0.000000 5.006101 6.850929 5.155565 6.177406 5.569731 9.246739 3.407710 8.279551 10.674383 10.415898 8.474471 9.737867 3.930472 2.169988 2.181359 3.438011 1.096452 12.000738 11.534032 6.682955 12.947738 12.732615 2.752779 7.807374 10.126608 5.024425 2.522883 4.345258 0.000000 7.368645 6.761580 7.461539 6.564487 7.477599 4.649866 9.165019 4.844423 2.186424 3.473730 4.149772 2.760128 9.573470 10.188229 11.886009 10.976864 11.508848 1.096290 3.948688 7.439178 2.170204 3.454218 13.374402 4.890163 2.556976 8.927332 10.056936 11.455660 12.350541 0.000000 7.382414 5.164292 6.915293 7.694639 6.801455 2.638908 9.146995 3.956407 3.471875 2.171554 4.866342 4.642960 10.104666 9.615447 11.849911 11.426008 10.998402 3.946279 1.094094 4.940783 3.462693 2.183480 13.332630 5.930488 5.613929 9.929729 9.041782 12.230567 11.514331 5.042545 0.000000 4.194937 2.457353 3.665890 5.611014 3.395970 4.065123 5.087970 3.857425 6.353639 5.395048 5.029853 6.165723 6.346011 4.894459 7.182887 7.281987 6.072344 7.700593 6.086470 1.098950 8.169404 7.453700 8.491707 5.237162 7.110221 6.755078 4.124923 8.281379 6.315346 8.495142 5.705456 0.000000 4.561135 2.451189 3.887282 5.611240 3.945707 2.570995 5.967058 2.844497 4.881178 3.772183 4.165229 5.009111 7.166594 6.073933 8.424173 8.306368 7.393095 6.132821 4.322892 1.099748 6.458434 5.674801 9.833572 4.724365 6.039967 7.350487 5.355170 9.258371 7.762258 7.014453 3.944605 1.827152 0.000000 3.133488 2.480655 2.153098 4.398571 3.145101 3.549186 4.415018 3.179863 5.396705 4.687883 4.080569 5.109584 5.707828 4.444416 6.864549 6.806482 5.797746 6.696937 5.541525 1.099763 7.289209 6.784307 8.284408 4.276921 5.960879 6.012772 3.697173 7.804496 6.190561 7.388818 5.417786 1.832673 1.840920 0.000000 9.124490 7.942581 8.914037 8.623075 9.060016 5.323812 10.994930 6.067773 3.448772 3.933189 5.896908 4.680238 11.599774 11.845839 13.785153 13.013132 13.228034 2.164525 3.441575 8.244266 1.095189 2.189115 15.298614 6.850199 4.874407 11.072732 11.526641 13.595921 13.961316 2.503107 4.360856 9.248594 7.521797 8.334690 0.000000 9.138586 7.329681 8.700248 9.084187 8.799561 4.594077 10.996537 5.745500 3.942233 3.440997 6.170308 5.375619 11.830973 11.614365 13.779259 13.213505 13.019617 3.440228 2.163717 7.258734 2.189467 1.095296 15.290230 7.254890 6.020465 11.498456 11.109281 13.937135 13.610523 4.349309 2.523057 8.121070 6.318593 7.551434 2.508898 0.000000 6.693438 8.567505 7.325152 7.508350 7.034547 11.130495 4.838263 10.024632 12.404435 12.290696 10.027640 11.301283 4.562633 4.162932 2.179577 3.357589 2.801694 13.727643 13.512387 8.839073 14.794732 14.694469 1.105111 9.186284 11.547362 5.506073 4.915123 3.639428 2.674294 13.964242 13.563767 8.457477 9.938573 8.474174 15.798255 15.633553 0.000000 6.692897 8.894084 7.576684 7.123375 7.199235 11.340362 4.841073 10.130642 12.294941 12.387290 9.884207 11.066816 4.079130 4.642141 2.180674 2.670380 3.466016 13.546082 13.698043 9.434640 14.717675 14.787695 1.103204 8.928376 11.147342 4.790276 5.616171 2.421739 3.812951 13.645691 13.887380 9.232090 10.521069 9.016630 15.670898 15.785991 1.786468 0.000000 6.667437 9.048889 7.182358 7.268134 7.465022 11.400969 4.821692 10.270007 12.426155 12.448986 10.114396 11.279836 4.444871 4.256225 2.175359 3.209197 2.947815 13.668436 13.697413 9.235727 14.778579 14.791688 1.106826 9.237496 11.413650 5.333983 5.053123 3.403610 2.951368 13.813531 13.841043 9.017398 10.320554 8.676992 15.730343 15.752072 1.779279 1.783139 0.000000 C17H16N2O2S2 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 0 328.32409999999976 AuxInfo=1/0/N:23,20,21,22,18,19,16,17,12,13,14,11,15,9,7,10,8,6,5,3,4,2,1/E:(7,8)(10,11)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,20.1,21.1,22.3/rA:39SS3O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;;s1;s2s6;;s6s9;s8;s9s11;s7;s7;;s13s15;s14s15;s9;s10;s2;s18;s19s21;s15;s11;s12;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7398997 0.0886891 0.0834878 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= 79930 LenC2= 12467 LenP2D= 37598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.97D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1711.12738353855 -1709.28136964190 1.846013896643 -1710.54384894447 -1.262479302564 -1708.21829885584 2.325550088629 -1711.78368887841 -3.565390022571 -1711.62853218507 0.155156693342 -1711.67624972820 -0.047717543135 -1711.88294648713 -0.206696758924 -1711.89082589681 -0.007879409682 -1711.89345572472 -0.002629827909 -1711.89362268785 -0.000166963128 -1711.89367475246 -0.000052064616 -1711.89367947225 -0.000004719784 -1711.89382679061 -0.000147318362 -1711.89383143835 -0.000004647742 -1711.89382798491 0.000003453439 -1711.89383170541 -0.000003720503 -1711.89383192213 -0.000000216715 -1711.89383192658 -0.000000004449 -1711.89383192671 -0.000000000127 -1711.89383192677 -0.000000000066 -1711.89383192685 -0.000000000076 -1711.89383192680 0.000000000053 -1711.89383193 23 1.705263168855e+03 -8.176110917789e+03 2.682697415555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 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= 402652512 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= 660000000 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= 1.69D-14 1.00D-09 XBig12= 9.09D+02 1.39D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 3.49D+02 4.53D+00. 117 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.45D+00 1.22D-01. 117 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.06D-03 2.31D-03. 98 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.08D-07 3.55D-05. 19 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.02D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.52D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.85D-14 Solved reduced A of dimension 588 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.080 2.164 236.489 22.688 14.542 137.527 729.336 20.561 581.800 78.740 46.945 317.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4848.500S Mon Mar 5 15:09:53 2018 -88.27306 -88.18890 -18.74579 -18.74347 -14.02956 -14.01843 -9.98795 -9.96750 -9.94501 -9.94398 -9.94102 -9.93180 -9.93070 -9.93049 -9.93012 -9.92972 -9.92867 -9.92598 -9.92435 -9.92237 -9.91733 -9.91677 -9.90064 -7.86426 -7.78659 -5.88401 -5.88261 -5.88131 -5.80747 -5.80575 -5.79846 -0.94657 -0.90273 -0.85367 -0.81586 -0.79644 -0.79233 -0.75396 -0.72587 -0.70999 -0.69315 -0.69018 -0.68991 -0.64830 -0.62064 -0.59765 -0.59503 -0.56389 -0.56346 -0.55916 -0.52600 -0.49697 -0.47953 -0.47666 -0.46051 -0.43462 -0.43103 -0.42181 -0.41591 -0.40992 -0.40624 -0.40368 -0.39783 -0.39407 -0.39086 -0.38890 -0.38208 -0.38002 -0.37777 -0.36704 -0.34827 -0.33906 -0.33423 -0.32994 -0.32873 -0.32605 -0.31232 -0.30501 -0.29447 -0.29225 -0.25046 -0.24806 -0.23984 -0.23613 -0.23225 -0.22830 -0.22458 -0.22161 -0.20934 -0.19422 -0.10615 -0.08460 -0.06956 -0.06387 -0.05041 -0.04294 -0.03859 -0.02205 -0.01414 0.00456 0.02027 0.03346 0.04006 0.08790 0.08863 0.09019 0.10555 0.10629 0.10834 0.11705 0.11840 0.12316 0.13016 0.13406 0.14248 0.14674 0.15426 0.16091 0.16359 0.16849 0.17404 0.17625 0.17863 0.19023 0.19960 0.20829 0.21641 0.21921 0.22719 0.23316 0.23800 0.24130 0.25366 0.25546 0.25920 0.26804 0.27330 0.28198 0.28601 0.28945 0.30330 0.31000 0.31311 0.32133 0.32759 0.32989 0.33540 0.33752 0.33979 0.34253 0.34397 0.35821 0.35948 0.36121 0.36649 0.37115 0.37528 0.38244 0.38514 0.38804 0.39190 0.39653 0.40223 0.40858 0.41263 0.41659 0.41955 0.42453 0.42939 0.43362 0.44217 0.46731 0.46770 0.48412 0.49032 0.49966 0.51478 0.52108 0.52735 0.54118 0.55201 0.55488 0.57670 0.59599 0.59875 0.61022 0.61244 0.62093 0.62702 0.63034 0.63809 0.65354 0.66115 0.66808 0.67858 0.68625 0.71441 0.72628 0.72824 0.73665 0.74496 0.75224 0.76295 0.78069 0.80764 0.82201 0.84192 0.85784 0.87792 0.88628 0.88910 0.91327 0.91492 0.92692 0.93612 0.93754 0.95743 0.96705 0.97884 0.99537 1.00356 1.01051 1.01596 1.02688 1.03796 1.04240 1.06252 1.08085 1.09645 1.11413 1.11654 1.13989 1.16485 1.17298 1.18703 1.21321 1.22383 1.24667 1.26484 1.27635 1.34084 1.38880 1.42860 1.44101 1.44818 1.46595 1.56709 5.07271 5.08466 5.12539 5.14964 5.15511 5.19317 7.35812 7.49111 22.26114 22.28607 22.44146 22.51011 22.52018 22.54038 22.55092 22.56306 22.56865 22.60485 22.64001 22.64680 22.66245 22.68983 22.72986 22.75227 22.77126 31.38941 31.53153 41.43453 41.46725 191.59394 191.74710 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 S O O N 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 0.879242 0.525668 -0.572469 -0.555002 -0.553267 0.012576 -0.027396 -0.284663 0.414770 -0.065670 -0.132446 -0.302228 -0.231994 -0.243294 0.453812 -0.391361 -0.340148 -0.382395 -0.311931 -0.803048 -0.242104 -0.215135 -0.801845 0.311402 0.258507 0.283318 0.269831 0.240371 0.238238 0.241769 0.263281 0.259693 0.289311 0.343115 0.235603 0.237773 0.231534 0.227705 0.238879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S O O N N C C C C C C C C C C C C C C C C C 0.879242 0.525668 -0.572469 -0.555002 -0.553267 0.012576 -0.027396 -0.284663 0.414770 -0.065670 0.178956 -0.043721 0.051323 0.026538 0.453812 -0.150990 -0.101910 -0.140626 -0.048650 0.089071 -0.006501 0.022638 -0.103727 0.00000 6.12146040e-01 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