Gaussian 09 GINC-KIMIK2098 CBGUSER 000153082 EM64L-G09RevD.01 1-Sep-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 380.3076999999998 0 1 AuxInfo=1/0/N:25,22,21,26,20,18,19,23,24,12,11,14,13,15,17,10,16,3,7,8,9,4,5,6,2,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1,23.1,24.1/rA:36SSO1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s1;s2;s2;s2;;s10;s11;s10;s10;s12;s3s13s15;s1s14;s11;s17s18;s12;s13;s14;s15;s2s23;s21s22;s20s24;s18;s19;s20;s21;s22;s23;s25;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22703.inp" -scrdir="/scratch/" chk=000153082.chk nprocshared=8 mem=21GB #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 000153082 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 32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 7 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 4 5 6 17 7 8 9 24 16 35 36 11 13 14 12 18 15 20 16 21 17 22 16 23 19 19 27 28 26 29 25 30 25 31 24 32 26 33 34 1.6319 1.452 1.4512 1.758 1.6352 1.4559 1.455 1.7451 1.2248 0.986 0.9861 1.4199 1.408 1.4209 1.4856 1.4086 1.409 1.4088 1.4792 1.401 1.398 1.4037 1.4809 1.4039 1.388 1.3943 1.0861 1.0858 1.3994 1.0862 1.3894 1.0865 1.3921 1.0823 1.3901 1.0867 1.3884 1.0862 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 7 7 7 8 8 9 1 2 11 11 13 10 10 12 11 11 15 10 10 16 10 10 17 12 12 16 3 3 13 1 1 14 11 11 19 17 17 18 12 12 26 13 13 25 14 14 25 15 15 24 2 2 23 21 21 22 20 20 24 1 1 1 1 1 1 2 2 2 2 2 2 4 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 17 6 17 17 8 9 24 9 24 24 35 36 13 14 14 12 18 18 15 20 20 16 21 21 17 22 22 16 23 23 13 15 15 14 19 19 19 27 27 18 28 28 26 29 29 25 30 30 25 31 31 24 32 32 23 26 26 22 33 33 24 34 34 107.2886 108.4197 104.8199 121.15 107.5442 106.4963 106.9249 108.051 105.2537 120.6186 108.0284 106.9878 115.4402 115.3803 122.0105 120.2334 117.7561 119.4773 117.8693 122.6534 120.1293 123.2496 116.6211 119.5897 121.5374 118.8729 119.7909 120.1394 120.0697 119.8675 121.723 118.4096 120.465 120.6091 118.9257 123.4086 116.2772 120.3141 121.6499 121.6668 116.6833 120.1424 122.5178 117.3395 121.799 121.6421 116.5588 119.876 121.4199 118.7039 120.7719 124.2384 114.9034 120.0431 120.1054 119.8499 120.2443 120.1689 119.5868 119.9192 120.0039 120.0725 120.2271 118.4622 121.309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 17 4 4 5 5 6 6 8 9 24 7 7 8 8 9 9 13 13 14 14 11 11 14 14 11 11 13 13 10 10 18 18 10 10 12 12 11 11 20 20 11 11 15 15 10 10 21 21 10 10 16 16 10 10 22 22 10 10 17 17 12 12 23 23 12 12 16 16 1 1 14 14 11 11 27 27 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 17 17 17 17 17 17 7 7 7 24 24 24 24 24 24 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 22 22 22 22 16 16 16 16 23 23 23 23 19 19 19 19 19 19 19 19 26 26 26 26 25 25 25 25 25 25 25 25 24 24 24 24 26 26 26 26 35 35 35 14 19 14 19 14 19 36 36 36 23 26 23 26 23 26 12 18 12 18 16 21 16 21 17 22 17 22 15 20 15 20 19 27 19 27 16 23 16 23 26 29 26 29 3 15 3 15 25 30 25 30 1 19 1 19 25 31 25 31 3 13 3 13 24 32 24 32 18 28 18 28 17 28 17 28 24 34 24 34 22 33 22 33 21 33 21 33 2 26 2 26 20 34 20 34 -52.4921 175.0795 61.6449 69.9681 -109.9959 -176.0747 3.9614 -44.8182 135.2178 -52.9525 175.8155 61.7746 -90.0035 89.9978 23.9556 -156.0431 155.2162 -24.7825 0.0053 -179.9948 -179.9836 0.0163 0.0083 -179.9919 179.9975 -0.0027 -0.0078 179.9925 -179.9972 0.0031 -0.0154 179.978 179.9847 -0.0219 -0.014 179.9457 179.9859 -0.0544 0.0113 179.9966 -179.9825 0.0027 -179.9981 0.1224 -0.0045 -179.8839 179.8573 -0.0121 -0.1425 179.9881 0.0015 -179.8229 -179.9987 0.1769 -179.9663 -0.0037 0.0335 179.996 -0.0023 176.4447 179.9979 -3.5551 -179.8671 0.0022 0.1472 -179.9836 -0.0016 179.5319 179.9838 -0.4826 179.9714 0.178 0.0062 -179.7871 0.0029 179.8067 -179.9587 -0.1549 0.0051 -179.5262 179.8904 0.3591 -0.0006 -179.2439 179.8285 0.5852 0.0011 179.2438 -176.7609 2.4819 -179.9966 0.0021 0.4686 -179.5327 179.995 -0.4874 -0.0038 179.5139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 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= 17020 NPrTT= 87310 LenC2= 13525 LenP2D= 42324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.46D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00182 0.00304 0.00872 0.01131 0.01437 0.01636 0.01685 0.01714 0.01771 0.01791 0.01808 0.01883 0.01955 0.02004 0.02033 0.02042 0.02064 0.02079 0.02127 0.02149 0.02155 0.02171 0.02175 0.02189 0.02212 0.02214 0.02245 0.05522 0.07679 0.09510 0.10511 0.11624 0.13005 0.14965 0.15745 0.15873 0.15991 0.15998 0.16000 0.16005 0.16006 0.16064 0.16166 0.16310 0.17195 0.18741 0.20559 0.21342 0.22134 0.22470 0.22792 0.23546 0.23673 0.24267 0.24654 0.24959 0.24992 0.25049 0.25109 0.25127 0.25500 0.26809 0.27709 0.28767 0.30302 0.33166 0.34075 0.34993 0.35198 0.35221 0.35233 0.35263 0.35277 0.35316 0.35716 0.36401 0.36669 0.39520 0.40739 0.41290 0.41774 0.43426 0.43948 0.44699 0.44989 0.45351 0.45375 0.45575 0.45899 0.46169 0.46792 0.46987 0.47232 0.50219 0.50417 0.50901 0.55742 0.86494 0.89558 0.94225 0.94453 RFO step: Lambda=-6.64823402D-08. 1 2 0.00042946 0.00000018 0.00000013 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 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 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 3.51009 3.05514 3.05901 3.56692 3.50855 3.05371 3.05674 3.54350 2.40447 1.89311 1.89277 2.73230 2.71685 2.74711 2.80115 2.65925 2.70370 2.69373 2.81314 2.65627 2.69972 2.70837 2.82374 2.67818 2.62403 2.67975 2.06377 2.06796 2.65410 2.06463 2.67969 2.06858 2.64228 2.06573 2.63076 2.06959 2.65899 2.06757 2.06796 1.91664 1.88352 1.65723 2.08587 1.89551 1.97623 1.89995 1.90162 1.65674 2.10891 1.93394 1.90849 1.88090 1.88238 2.11659 2.10336 2.06322 2.08499 2.07552 2.12268 2.09064 2.12932 2.06322 2.10961 2.10446 2.06912 2.03110 2.08896 2.16312 2.12415 2.11009 2.04894 2.12846 2.11435 2.04037 2.12568 1.99549 2.16201 2.12418 2.10872 2.05027 2.07015 2.09840 2.11462 2.12014 2.10704 2.05601 2.10715 2.05783 2.11821 2.10164 2.08532 2.09615 2.06054 2.07669 2.14588 2.07542 2.05269 2.15500 2.10092 2.09192 2.09034 2.05734 2.12441 2.10133 1.18452 -1.11617 3.13605 1.24780 -1.89055 -3.06592 0.07891 -0.70549 2.43935 1.07160 -1.26063 3.06067 -1.52273 1.63158 0.43767 -2.69121 2.80441 -0.32447 0.00735 -3.13519 -3.14119 -0.00054 -0.00304 3.13795 -3.13784 0.00316 0.00133 -3.14064 3.13619 -0.00579 -0.00569 3.13081 3.13687 -0.00981 0.00508 3.14017 -3.13748 -0.00239 -0.00022 -3.13713 -3.13691 0.00936 3.13739 -0.00147 -0.00921 3.13511 3.13895 -0.00280 -0.00205 3.13938 0.00008 3.14137 3.14109 -0.00081 3.13813 -0.00702 -0.00306 3.13497 0.00530 -3.12416 -3.13671 0.01702 -3.13736 0.00439 -0.00029 3.14146 -0.00589 -3.13450 3.14019 0.01158 -3.13341 0.00212 0.01150 -3.13616 -0.01035 3.13737 3.13753 0.00207 0.00553 3.13146 -3.13872 -0.01279 -0.00071 3.13902 3.14120 -0.00226 -0.00202 3.14144 3.12736 -0.01237 -3.12599 0.00210 0.00206 3.13015 3.12636 0.00021 -0.00190 -3.12804 -0.00003 -0.00009 0.00007 0.00004 -0.00001 -0.00007 0.00009 -0.00003 0.00007 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00003 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 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 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0.00008 0.00012 0.00014 -0.00020 0.00009 -0.00008 0.00020 0.00005 0.00001 -0.00006 -0.00010 -0.00014 0.00003 -0.00003 0.00014 0.00028 0.00014 -0.00002 -0.00016 -0.00018 -0.00012 0.00011 0.00017 -0.00021 -0.00004 -0.00008 0.00009 0.00016 0.00004 0.00003 -0.00010 0.00006 0.00002 0.00009 0.00005 0.00000 0.00002 -0.00004 -0.00002 0.00011 0.00004 -0.00007 -0.00013 -0.00009 -0.00002 0.00009 0.00016 0.00002 0.00006 -0.00014 -0.00010 -0.00021 0.00002 -0.00004 0.00018 -0.00008 -0.00004 -0.00002 0.00002 0.00009 0.00005 0.00003 -0.00001 -0.00003 -0.00013 0.00009 0.00000 0.00006 0.00004 0.00004 0.00002 -0.00001 0.00001 -0.00008 -0.00006 0.00022 0.00021 -0.00001 -0.00002 -0.00010 -0.00001 -0.00009 0.00000 -0.00010 -0.00017 0.00004 0.00017 -0.00009 -0.00016 0.00006 -0.00008 0.00014 0.00001 0.00002 0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00005 -0.00002 -0.00010 0.00000 0.00003 0.00002 -0.00008 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00005 -0.00012 0.00007 0.00003 -0.00009 0.00008 -0.00033 0.00018 0.00022 0.00008 0.00000 -0.00012 -0.00006 -0.00026 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00006 -0.00006 -0.00003 0.00008 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00006 0.00007 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00028 -0.00027 -0.00034 0.00003 0.00008 0.00008 0.00014 0.00011 0.00017 -0.00024 -0.00022 -0.00023 0.00073 0.00083 0.00047 0.00057 0.00047 0.00057 -0.00042 0.00014 -0.00024 0.00032 0.00008 0.00006 -0.00009 -0.00012 -0.00015 0.00002 0.00003 0.00020 0.00054 0.00021 -0.00003 -0.00036 -0.00033 -0.00028 0.00024 0.00029 -0.00033 -0.00013 -0.00001 0.00018 0.00019 0.00016 -0.00013 -0.00016 -0.00007 0.00013 -0.00004 0.00016 -0.00002 0.00000 -0.00005 -0.00003 0.00005 -0.00001 -0.00013 -0.00019 -0.00014 -0.00017 0.00005 0.00002 0.00020 -0.00001 0.00001 -0.00020 -0.00020 -0.00002 -0.00001 0.00017 -0.00006 -0.00003 0.00000 0.00003 0.00017 0.00014 0.00013 0.00010 0.00009 -0.00001 0.00013 0.00002 0.00009 0.00007 0.00007 0.00005 -0.00001 0.00001 0.00002 0.00004 0.00028 0.00017 0.00008 -0.00002 -0.00022 -0.00012 -0.00012 -0.00001 3.50998 3.05497 3.05905 3.56709 3.50847 3.05355 3.05679 3.54342 2.40461 1.89312 1.89279 2.73233 2.71688 2.74704 2.80114 2.65924 2.70375 2.69371 2.81304 2.65628 2.69975 2.70838 2.82366 2.67814 2.62400 2.67977 2.06377 2.06796 2.65411 2.06463 2.67969 2.06858 2.64227 2.06573 2.63080 2.06958 2.65896 2.06757 2.06796 1.91669 1.88340 1.65729 2.08590 1.89541 1.97631 1.89963 1.90180 1.65696 2.10899 1.93394 1.90837 1.88083 1.88212 2.11656 2.10338 2.06323 2.08500 2.07550 2.12269 2.09063 2.12932 2.06322 2.10959 2.10444 2.06916 2.03111 2.08898 2.16309 2.12411 2.11007 2.04900 2.12840 2.11433 2.04046 2.12568 1.99549 2.16201 2.12419 2.10875 2.05024 2.07014 2.09842 2.11461 2.12015 2.10704 2.05599 2.10716 2.05782 2.11821 2.10163 2.08533 2.09616 2.06056 2.07671 2.14583 2.07535 2.05276 2.15500 2.10093 2.09190 2.09035 2.05734 2.12440 2.10134 1.18424 -1.11644 3.13571 1.24783 -1.89047 -3.06584 0.07905 -0.70538 2.43951 1.07136 -1.26086 3.06044 -1.52200 1.63241 0.43813 -2.69065 2.80488 -0.32390 0.00693 -3.13505 -3.14143 -0.00023 -0.00296 3.13801 -3.13793 0.00303 0.00118 -3.14062 3.13621 -0.00559 -0.00515 3.13103 3.13684 -0.01017 0.00475 3.13988 -3.13724 -0.00210 -0.00054 -3.13726 -3.13693 0.00954 3.13758 -0.00131 -0.00934 3.13495 3.13888 -0.00266 -0.00210 3.13955 0.00006 3.14137 3.14103 -0.00084 3.13818 -0.00703 -0.00319 3.13478 0.00516 -3.12433 -3.13666 0.01704 -3.13716 0.00438 -0.00028 3.14126 -0.00610 -3.13452 3.14017 0.01175 -3.13347 0.00209 0.01150 -3.13613 -0.01018 3.13751 3.13766 0.00217 0.00563 3.13145 -3.13859 -0.01276 -0.00062 3.13910 3.14126 -0.00221 -0.00203 3.14144 3.12739 -0.01233 -3.12572 0.00227 0.00215 3.13013 3.12613 0.00009 -0.00201 -3.12806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.003341 0.000429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.315302e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 4 7 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 4 5 6 17 7 8 9 24 16 35 36 11 13 14 12 18 15 20 16 21 17 22 16 23 19 19 27 28 26 29 25 30 25 31 24 32 26 33 34 1.8575 1.6167 1.6188 1.8875 1.8566 1.616 1.6176 1.8751 1.2724 1.0018 1.0016 1.4459 1.4377 1.4537 1.4823 1.4072 1.4307 1.4255 1.4886 1.4056 1.4286 1.4332 1.4943 1.4172 1.3886 1.4181 1.0921 1.0943 1.4045 1.0926 1.418 1.0946 1.3982 1.0931 1.3921 1.0952 1.4071 1.0941 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 7 7 7 8 8 9 1 2 11 11 13 10 10 12 11 11 15 10 10 16 10 10 17 12 12 16 3 3 13 1 1 14 11 11 19 17 17 18 12 12 26 13 13 25 14 14 25 15 15 24 2 2 23 21 21 22 20 20 24 1 1 1 1 1 1 2 2 2 2 2 2 4 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 17 6 17 17 8 9 24 9 24 24 35 36 13 14 14 12 18 18 15 20 20 16 21 21 17 22 22 16 23 23 13 15 15 14 19 19 19 27 27 18 28 28 26 29 29 25 30 30 25 31 31 24 32 32 23 26 26 22 33 33 24 34 34 109.8153 107.9178 94.952 119.5115 108.6045 113.2298 108.8594 108.9549 94.9242 120.8319 110.8063 109.3482 107.7675 107.8526 121.2715 120.5138 118.2136 119.4612 118.9184 121.6204 119.7846 122.001 118.2138 120.8718 120.5764 118.5518 116.3737 119.6888 123.9375 121.7046 120.8992 117.3957 121.9518 121.1434 116.9049 121.7927 114.3329 123.8742 121.7063 120.821 117.4717 118.6107 120.2293 121.1591 121.4749 120.7244 117.8005 120.731 117.9047 121.3643 120.4153 119.4803 120.1007 118.0601 118.9855 122.9499 118.9127 117.6104 123.4726 120.3741 119.8584 119.7674 117.8771 121.7197 120.3971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 17 4 4 5 5 6 6 8 9 24 7 7 8 8 9 9 13 13 14 14 11 11 14 14 11 11 13 13 10 10 18 18 10 10 12 12 11 11 20 20 11 11 15 15 10 10 21 21 10 10 16 16 10 10 22 22 10 10 17 17 12 12 23 23 12 12 16 16 1 1 14 14 11 11 27 27 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 17 17 17 17 17 17 7 7 7 24 24 24 24 24 24 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 22 22 22 22 16 16 16 16 23 23 23 23 19 19 19 19 19 19 19 19 26 26 26 26 25 25 25 25 25 25 25 25 24 24 24 24 26 26 26 35 35 35 14 19 14 19 14 19 36 36 36 23 26 23 26 23 26 12 18 12 18 16 21 16 21 17 22 17 22 15 20 15 20 19 27 19 27 16 23 16 23 26 29 26 29 3 15 3 15 25 30 25 30 1 19 1 19 25 31 25 31 3 13 3 13 24 32 24 32 18 28 18 28 17 28 17 28 24 34 24 34 22 33 22 33 21 33 21 33 2 26 2 26 20 34 20 67.8681 -63.9521 179.6826 71.4938 -108.3204 -175.6644 4.5214 -40.4216 139.7642 61.3984 -72.2289 175.3636 -87.2457 93.4826 25.0766 -154.1951 160.6808 -18.5909 0.4211 -179.633 -179.9771 -0.0312 -0.1742 179.7915 -179.7848 0.1808 0.0765 -179.9455 179.6902 -0.3318 -0.3262 179.3824 179.7294 -0.562 0.2908 179.9183 -179.7645 -0.1369 -0.0124 -179.7441 -179.732 0.5363 179.7591 -0.0842 -0.5279 179.6288 179.8486 -0.1602 -0.1177 179.8735 0.0045 179.9871 179.971 -0.0465 179.8015 -0.4024 -0.1754 179.6206 0.3036 -179.0011 -179.7202 0.9751 -179.7573 0.2515 -0.0166 179.9921 -0.3377 -179.5937 179.9194 0.6634 -179.5311 0.1212 0.6591 -179.6886 -0.5932 179.7579 179.7673 0.1184 0.3171 179.4197 -179.8352 -0.7326 -0.0407 179.8526 179.9774 -0.1293 -0.1156 179.991 179.1848 -0.7086 -179.1063 0.1201 0.1182 179.3446 179.127 0.012 -0.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.3076999999998 AuxInfo=1/0/N:25,22,21,26,20,18,19,23,24,12,11,14,13,15,17,10,16,3,7,8,9,4,5,6,2,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1,23.1,24.1/rA:36SSO1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s1;s2;s2;s2;;s10;s11;s10;s10;s12;s3s13s15;s1s14;s11;s17s18;s12;s13;s14;s15;s2s23;s21s22;s20s24;s18;s19;s20;s21;s22;s23;s25;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.656925 0.000000 7.554909 5.295980 0.000000 1.631852 11.203819 7.866415 0.000000 1.452031 11.133559 8.612744 2.485900 0.000000 1.451215 11.189543 7.638699 2.503105 2.528726 0.000000 11.198918 1.635222 5.839388 11.535399 11.681032 11.854219 0.000000 11.181479 1.455932 4.973327 11.734387 11.797872 11.553477 2.485932 0.000000 11.180901 1.454977 6.517256 11.849109 11.494037 11.761911 2.503071 2.528741 0.000000 4.090298 6.860612 3.607353 4.639068 5.026874 4.468021 7.452735 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6.585870 0.000000 8.995086 1.875141 4.200567 9.375415 9.552047 9.803553 2.749724 2.877522 2.853497 5.142930 4.288947 2.806823 4.950904 6.569719 2.408890 3.760927 7.111330 5.179995 6.565357 2.408428 6.207562 7.561693 1.392136 0.000000 4.645914 9.075722 4.255975 4.649461 6.191863 4.424996 9.382614 9.177463 10.222723 2.861663 4.307515 5.203234 2.454336 2.457275 4.996389 3.802489 3.788526 5.134012 4.943148 6.604160 1.418033 1.398234 6.252397 7.405219 0.000000 8.415071 2.818091 5.081330 8.888334 8.759044 9.367989 3.531930 4.104326 3.107995 4.997713 3.833459 2.468839 5.204083 6.314750 2.835897 4.329424 6.577659 4.379917 5.797975 1.404492 6.574927 7.493332 2.465492 1.407074 7.598366 0.000000 4.915604 6.773424 6.277795 5.639613 4.894719 6.135642 7.205776 7.861713 6.998711 3.458665 2.178929 2.763022 4.684921 3.955988 4.183189 5.022160 3.388018 1.092099 2.152303 2.649413 5.914603 5.389135 5.154528 5.036882 6.207058 3.994360 0.000000 2.825439 9.152684 7.548964 3.810598 2.427190 4.223314 9.521954 10.120372 9.467772 3.946555 3.460030 4.715362 5.383926 3.468212 5.963602 6.297831 2.157716 2.194149 1.094318 5.044647 6.199738 4.683066 7.189162 7.343855 5.909735 6.432100 2.488289 0.000000 6.761152 4.962118 5.845486 7.368039 6.857618 7.874686 5.483005 6.192172 5.054104 4.221221 2.787359 2.194762 5.007004 5.218449 3.451899 4.741676 5.061548 2.662443 4.014272 1.092556 6.396743 6.585156 3.924943 3.391188 7.074530 2.144208 1.969757 4.457978 0.000000 6.615219 7.796922 2.471377 6.598987 8.060092 6.532690 8.096269 7.609972 9.133483 3.446933 4.659364 4.930341 2.148089 3.935323 4.133786 2.651363 5.361861 5.886596 6.196466 6.328040 1.094647 3.441766 5.050434 6.384743 2.196563 6.966449 6.824561 7.270275 7.089039 0.000000 2.791399 10.411885 6.164747 2.916552 4.404860 2.385081 10.724306 10.747673 11.360702 3.485104 4.702137 6.000060 3.936403 2.188845 6.277310 5.424190 2.778652 4.940112 4.163857 7.240093 3.434967 1.093138 7.663777 8.605895 2.164052 8.465179 6.009544 4.854254 7.398696 4.348518 0.000000 9.137622 2.983187 2.449690 9.374536 10.025964 9.682457 3.549481 2.805056 4.470745 4.931159 4.690051 3.460319 4.139445 6.358204 2.170769 2.661195 7.290759 5.951573 7.157473 3.927724 5.061041 6.980137 1.095178 2.189971 6.432959 3.466743 6.193199 8.121749 5.020019 4.897077 8.072784 0.000000 5.235674 9.973436 4.902682 5.110934 6.835504 4.751626 10.254527 9.965448 11.176919 3.955741 5.401603 6.267604 3.441098 3.448230 5.963548 4.667921 4.681973 6.203068 5.919540 7.677222 2.180075 2.161292 7.152379 8.363467 1.094109 8.633580 7.282597 6.834878 8.166466 2.532524 2.489700 7.221310 0.000000 9.150858 2.919430 6.145438 9.659333 9.338814 10.172824 3.616692 4.391517 2.633309 5.983459 4.728617 3.468215 6.277552 7.242064 3.929875 5.422977 7.366050 5.048963 6.448033 2.187758 7.656950 8.476527 3.446259 2.176149 8.649650 1.094318 4.458868 6.946771 2.489691 8.060629 9.416280 4.360048 9.695928 0.000000 2.364189 12.224056 8.850539 1.001789 3.079097 3.012282 12.239849 12.925885 12.965623 5.600329 6.225847 7.644263 6.537605 4.295765 8.357726 7.913676 3.666744 5.753096 4.524403 8.527782 6.436501 4.184479 9.736698 10.375783 5.372072 9.873021 6.531958 4.528181 8.307743 7.396828 3.490953 10.360994 5.686081 10.626020 0.000000 12.199644 2.364440 6.532780 12.236299 12.752643 13.111995 1.001611 3.011056 3.096845 8.344894 7.599212 6.185248 7.933365 9.753978 5.602332 6.597233 10.344885 8.432356 9.794984 5.666691 8.986877 10.622676 4.348568 3.654294 10.279356 4.445490 8.181700 10.513204 6.422882 8.894660 11.679169 4.279282 11.120012 4.405463 13.212409 0.000000 0.4570873 0.0763014 0.0677650 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= 272 272 272 272 273 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 17020 NPrTT= 87310 LenC2= 13332 LenP2D= 41459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.24D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 273 273 273 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1973.44397097734 -1973.64235203463 -0.198381057285 -1973.10702028103 0.535331753595 -1971.95757154520 1.149448735834 -1974.25750186721 -2.299930322008 -1974.30376484294 -0.046262975738 -1974.42763309692 -0.123868253971 -1974.43611087475 -0.008477777832 -1974.43779507167 -0.001684196925 -1974.43810911544 -0.000314043764 -1974.43815765489 -0.000048539450 -1974.43816352656 -0.000005871674 -1974.43801936462 0.000144161941 -1974.43801848217 0.000000882450 -1974.43801988039 -0.000001398219 -1974.43802003570 -0.000000155311 -1974.43802011707 -0.000000081366 -1974.43802012355 -0.000000006487 -1974.43802012378 -0.000000000229 -1974.43802012392 -0.000000000135 -1974.43802012390 0.000000000013 -1974.43802012 21 1.970833257560e+03 -9.813497051411e+03 3.283251329279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471448. IVT= 285614 IEndB= 285614 NGot= 2818572288 MDV= 1852199729 LenX= 1852199729 LenY= 1852111672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20600448e+00 4.36262502e-01 2.09956879e+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 16 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.077380913 -0.016341853 0.029516819 -0.066910483 0.001377385 0.028025906 0.033956908 -0.062239171 0.001092238 -0.025414851 -0.038709260 0.075326745 -0.038794590 0.167636453 -0.013097949 -0.071430253 -0.110351150 -0.105203224 0.021202750 0.013233894 0.082873535 0.042120474 -0.150182777 -0.062918889 0.061426440 0.137648193 -0.056737813 -0.000823085 0.000278789 -0.001268974 0.011489002 0.015844469 -0.000114916 -0.009552084 0.008079188 0.000079940 0.012455612 -0.008842374 -0.000169601 -0.012510192 -0.006226679 -0.001910878 -0.004233668 -0.005061097 -0.001039021 -0.022098902 0.035308506 -0.000000405 0.040626281 0.024488494 0.008681078 0.018907059 -0.004844633 -0.000447849 -0.006290162 0.006731213 0.000945318 0.001720455 0.009162146 -0.000651466 0.013038218 -0.003102026 -0.001020994 -0.007392612 -0.029821286 0.006909428 0.003469240 -0.005496176 0.002260878 -0.048106625 -0.003547305 0.006852204 -0.013193496 0.000733682 0.000602139 -0.007767662 0.018711991 0.000942901 0.005389229 0.002747041 -0.000268689 -0.007907506 0.002386141 -0.000659632 -0.004222287 0.003778328 -0.000138504 0.008669417 -0.001213752 -0.000074747 -0.006466793 0.008134341 -0.002999520 -0.001134511 -0.007698722 -0.002045167 -0.003569861 -0.004043356 -0.000139559 0.005804082 0.003033407 -0.001212277 -0.000773771 0.004182062 0.004857459 0.000937314 -0.005774106 0.003153487 0.167636453 0.037938959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1974.59687380104 -1974.59694228774 -0.000068486704 -1974.59693969648 0.000002591262 -1974.59694310751 -0.000003411034 -1974.59717079339 -0.000227685875 -1974.59716719931 0.000003594078 -1974.59717133757 -0.000004138255 -1974.59717120608 0.000000131489 -1974.59717140541 -0.000000199338 -1974.59717142785 -0.000000022432 -1974.59717142863 -0.000000000788 -1974.59717142885 -0.000000000218 -1974.59717142888 -0.000000000030 -1974.59717142880 0.000000000081 -1974.59717143 14 1.967151293825e+03 -9.632905771019e+03 3.196401964549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471448. IVT= 285614 IEndB= 285614 NGot= 2818572288 MDV= 1852199729 LenX= 1852199729 LenY= 1852111672 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:25,22,21,26,20,18,19,23,24,12,11,14,13,15,17,10,16,3,7,8,9,4,5,6,2,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1,23.1,24.1/rA:36SSO1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s1;s2;s2;s2;;s10;s11;s10;s10;s12;s3s13s15;s1s14;s11;s17s18;s12;s13;s14;s15;s2s23;s21s22;s20s24;s18;s19;s20;s21;s22;s23;s25;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000153082 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H10O7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.3076999999998 0 1 AuxInfo=1/0/N:25,22,21,26,20,18,19,23,24,12,11,14,13,15,17,10,16,3,7,8,9,4,5,6,2,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1,23.1,24.1/rA:36SSO1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s1;s2;s2;s2;;s10;s11;s10;s10;s12;s3s13s15;s1s14;s11;s17s18;s12;s13;s14;s15;s2s23;s21s22;s20s24;s18;s19;s20;s21;s22;s23;s25;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24881.inp" -scrdir="/scratch/" chk=000153082-Freq.chk nprocshared=8 mem=21GB #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 000153082 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 32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000037 0.032472 0.006929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2494.7554101869 296 688 296 100 100 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 36 36 36 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 0 380.3076999999998 AuxInfo=1/0/N:25,22,21,26,20,18,19,23,24,12,11,14,13,15,17,10,16,3,7,8,9,4,5,6,2,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1,23.1,24.1/rA:36SSO1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s1;s2;s2;s2;;s10;s11;s10;s10;s12;s3s13s15;s1s14;s11;s17s18;s12;s13;s14;s15;s2s23;s21s22;s20s24;s18;s19;s20;s21;s22;s23;s25;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.869945 0.000000 7.803380 5.405730 0.000000 1.857460 11.224405 7.922238 0.000000 1.616708 11.401730 8.986305 2.846024 0.000000 1.618759 11.661795 8.077057 2.814359 2.795074 0.000000 11.201170 1.856647 5.773376 11.260405 11.753855 12.122170 0.000000 11.553932 1.615953 5.154659 11.926634 12.244207 12.162801 2.828088 0.000000 11.485652 1.617555 6.822157 11.976035 11.814421 12.355111 2.831018 2.811962 0.000000 4.226916 6.978117 3.709597 4.623672 5.290266 4.822715 7.369972 7.467233 7.883838 0.000000 4.706370 6.163971 4.224762 5.234995 5.375959 5.593340 6.601696 6.907671 6.860979 1.445871 0.000000 6.188265 4.681774 3.708532 6.646378 6.798844 7.040115 5.194383 5.475055 5.422535 2.529029 1.482303 0.000000 5.387180 6.640686 2.416573 5.599906 6.604730 5.721200 7.015843 6.851673 7.772853 1.437694 2.513086 2.921885 0.000000 2.906052 8.417581 4.897340 3.363849 4.182449 3.418580 8.774411 8.915099 9.271207 1.453706 2.517586 3.866862 2.481198 0.000000 7.032017 4.142103 2.412137 7.360649 7.862982 7.685761 4.661246 4.584569 5.239602 2.904197 2.520155 1.430735 2.542054 4.357826 0.000000 6.740543 5.305754 1.272390 6.952044 7.832656 7.155961 5.720012 5.405570 6.557094 2.545468 2.952387 2.554782 1.488648 3.859044 1.494260 0.000000 1.887533 8.986384 6.137639 2.760112 2.850200 2.931454 9.346121 9.674389 9.639286 2.449364 2.822682 4.304966 3.761405 1.428630 5.162873 4.994813 0.000000 4.109224 7.015650 5.631619 4.817559 4.393713 5.248508 7.435045 7.940754 7.459640 2.457348 1.407215 2.522840 3.782384 2.864535 3.813566 4.359249 2.413472 0.000000 2.766009 8.414802 6.469838 3.655355 2.989436 4.035534 8.795111 9.287055 8.874641 2.852288 2.467529 3.831074 4.289756 2.486063 4.987640 5.226760 1.388575 1.418060 0.000000 7.026279 4.126622 4.863040 7.549761 7.356493 8.019422 4.699028 5.247680 4.496076 3.845153 2.543346 1.425457 4.347067 5.059868 2.450976 3.839175 5.206812 2.975530 4.393578 0.000000 5.547989 7.794118 2.838074 5.604526 6.972728 5.554846 8.117641 7.813986 9.017930 2.469570 3.796293 4.327486 1.405639 2.840863 3.825851 2.488399 4.267942 4.926811 5.135315 5.752558 0.000000 3.249856 9.350274 5.096283 3.419850 4.795290 3.177852 9.673879 9.662922 10.338363 2.496230 3.821017 5.025019 2.843333 1.433205 5.209727 4.331249 2.526118 4.297517 3.808012 6.322912 2.443562 0.000000 8.430938 2.824602 2.809535 8.738211 9.201739 9.093550 3.467147 3.190681 4.103209 4.321121 3.826615 2.477519 3.826069 5.774589 1.417232 2.488014 6.553257 4.999193 6.272470 2.832735 4.974745 6.585869 0.000000 8.995086 1.875141 4.200567 9.375415 9.552046 9.803553 2.749724 2.877522 2.853498 5.142930 4.288946 2.806822 4.950904 6.569718 2.408890 3.760926 7.111329 5.179995 6.565357 2.408427 6.207562 7.561692 1.392136 0.000000 4.645914 9.075720 4.255975 4.649461 6.191863 4.424996 9.382614 9.177463 10.222723 2.861663 4.307514 5.203234 2.454335 2.457275 4.996388 3.802489 3.788526 5.134011 4.943148 6.604160 1.418033 1.398234 6.252396 7.405219 0.000000 8.415071 2.818092 5.081330 8.888334 8.759044 9.367988 3.531931 4.104326 3.107996 4.997713 3.833458 2.468838 5.204083 6.314750 2.835897 4.329424 6.577658 4.379917 5.797975 1.404491 6.574927 7.493331 2.465492 1.407074 7.598366 0.000000 4.915603 6.773424 6.277795 5.639613 4.894718 6.135641 7.205777 7.861714 6.998712 3.458665 2.178930 2.763022 4.684921 3.955988 4.183189 5.022159 3.388017 1.092099 2.152302 2.649414 5.914603 5.389135 5.154529 5.036882 6.207058 3.994360 0.000000 2.825439 9.152683 7.548963 3.810598 2.427190 4.223314 9.521954 10.120372 9.467772 3.946555 3.460030 4.715362 5.383925 3.468212 5.963601 6.297830 2.157715 2.194148 1.094317 5.044647 6.199737 4.683065 7.189163 7.343854 5.909734 6.432099 2.488288 0.000000 6.761152 4.962118 5.845486 7.368040 6.857618 7.874686 5.483005 6.192172 5.054105 4.221221 2.787359 2.194762 5.007004 5.218449 3.451898 4.741676 5.061547 2.662443 4.014271 1.092557 6.396743 6.585156 3.924944 3.391188 7.074530 2.144208 1.969757 4.457977 0.000000 6.615219 7.796921 2.471377 6.598986 8.060092 6.532689 8.096269 7.609972 9.133484 3.446933 4.659364 4.930342 2.148089 3.935323 4.133787 2.651363 5.361861 5.886596 6.196466 6.328040 1.094647 3.441766 5.050434 6.384744 2.196562 6.966449 6.824561 7.270275 7.089039 0.000000 2.791400 10.411885 6.164747 2.916552 4.404859 2.385081 10.724307 10.747674 11.360702 3.485104 4.702137 6.000060 3.936403 2.188845 6.277310 5.424190 2.778653 4.940112 4.163857 7.240094 3.434968 1.093139 7.663778 8.605895 2.164053 8.465179 6.009544 4.854254 7.398696 4.348518 0.000000 9.137622 2.983186 2.449690 9.374536 10.025963 9.682456 3.549481 2.805057 4.470745 4.931159 4.690050 3.460319 4.139445 6.358204 2.170769 2.661195 7.290758 5.951573 7.157472 3.927724 5.061041 6.980137 1.095177 2.189971 6.432958 3.466743 6.193199 8.121748 5.020019 4.897077 8.072784 0.000000 5.235675 9.973436 4.902681 5.110935 6.835504 4.751626 10.254528 9.965448 11.176919 3.955740 5.401603 6.267604 3.441098 3.448230 5.963548 4.667922 4.681973 6.203068 5.919540 7.677222 2.180075 2.161292 7.152379 8.363467 1.094109 8.633580 7.282597 6.834878 8.166466 2.532524 2.489700 7.221310 0.000000 9.150858 2.919430 6.145439 9.659333 9.338814 10.172823 3.616693 4.391517 2.633310 5.983459 4.728617 3.468215 6.277553 7.242064 3.929875 5.422977 7.366049 5.048963 6.448033 2.187758 7.656950 8.476526 3.446260 2.176149 8.649649 1.094318 4.458868 6.946771 2.489691 8.060630 9.416281 4.360048 9.695929 0.000000 2.364190 12.224056 8.850539 1.001789 3.079098 3.012282 12.239849 12.925885 12.965623 5.600329 6.225848 7.644264 6.537605 4.295765 8.357726 7.913676 3.666745 5.753096 4.524404 8.527782 6.436501 4.184479 9.736698 10.375783 5.372073 9.873021 6.531958 4.528182 8.307744 7.396828 3.490953 10.360994 5.686081 10.626020 0.000000 12.199644 2.364439 6.532779 12.236299 12.752642 13.111994 1.001610 3.011056 3.096844 8.344894 7.599212 6.185248 7.933365 9.753978 5.602331 6.597233 10.344884 8.432356 9.794983 5.666690 8.986876 10.622675 4.348567 3.654294 10.279355 4.445490 8.181700 10.513203 6.422882 8.894659 11.679169 4.279281 11.120012 4.405463 13.212409 0.000000 C17H10O7S2 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 0 380.3076999999998 AuxInfo=1/0/N:25,22,21,26,20,18,19,23,24,12,11,14,13,15,17,10,16,3,7,8,9,4,5,6,2,1/E:(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1,21.1,23.1,24.1/rA:36SSO1OO1O1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s1;s1;s2;s2;s2;;s10;s11;s10;s10;s12;s3s13s15;s1s14;s11;s17s18;s12;s13;s14;s15;s2s23;s21s22;s20s24;s18;s19;s20;s21;s22;s23;s25;s26;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4570873 0.0763014 0.0677650 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= 17020 NPrTT= 87310 LenC2= 13332 LenP2D= 41459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.24D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 272 272 272 273 273 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1973.50183198666 -1972.24605617498 1.255775811677 -1970.83760117955 1.408454995427 -1972.26440729556 -1.426806116010 -1972.45433729290 -0.189929997334 -1974.37717210397 -1.922834811074 -1974.37322752709 0.003944576883 -1974.53961241981 -0.166384892721 -1974.58187443821 -0.042262018402 -1974.59507427792 -0.013199839707 -1974.59669724120 -0.001622963279 -1974.59702103313 -0.000323791930 -1974.59711598955 -0.000094956420 -1974.59712876419 -0.000012774646 -1974.59713157741 -0.000002813214 -1974.59713721238 -0.000005634977 -1974.59713471903 0.000002493353 -1974.59713772734 -0.000003008312 -1974.59713777286 -0.000000045517 -1974.59713805000 -0.000000277142 -1974.59713807377 -0.000000023764 -1974.59713807790 -0.000000004135 -1974.59713807815 -0.000000000251 -1974.59713807818 -0.000000000025 -1974.59713807817 0.000000000004 -1974.59713807818 -0.000000000009 -1974.59713808 26 1.967151336424e+03 -9.632905905531e+03 3.196402020843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471928. IVT= 286094 IEndB= 286094 NGot= 2818572288 MDV= 1852199249 LenX= 1852199249 LenY= 1852111192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979196890. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 1.58D+03 3.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 5.94D+02 4.39D+00. 108 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 2.20D+00 1.94D-01. 108 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 3.29D-03 9.12D-03. 107 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.11D-06 6.41D-05. 31 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.73D-10 1.15D-06. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.47D-14 1.50D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.00D-09 XBig12= 2.83D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 574 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.569 1.117 285.825 0.031 2.054 131.067 872.510 -37.889 827.314 -2.120 1.384 305.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3636.800S Fri Sep 1 13:30:40 2017 -88.34339 -88.33452 -18.82446 -18.81557 -18.80668 -18.80609 -18.79845 -18.79798 -18.77814 -10.01755 -10.00004 -9.99224 -9.98129 -9.97998 -9.97861 -9.97491 -9.96855 -9.96800 -9.96602 -9.96496 -9.96306 -9.96213 -9.95838 -9.95460 -9.95151 -9.95024 -7.93370 -7.92503 -5.95327 -5.95244 -5.95084 -5.94460 -5.94373 -5.94216 -1.02594 -1.01745 -0.97337 -0.94035 -0.93130 -0.92226 -0.91447 -0.86340 -0.84231 -0.80613 -0.79110 -0.74727 -0.74318 -0.72792 -0.72226 -0.68596 -0.65846 -0.64100 -0.62179 -0.60441 -0.59847 -0.57758 -0.53650 -0.53114 -0.51366 -0.50359 -0.49770 -0.49348 -0.48174 -0.47585 -0.46757 -0.45771 -0.44363 -0.43718 -0.43076 -0.42616 -0.42472 -0.42054 -0.41745 -0.40285 -0.39433 -0.39170 -0.39015 -0.38477 -0.37794 -0.37377 -0.36629 -0.35208 -0.34119 -0.34031 -0.32651 -0.30746 -0.29918 -0.29625 -0.28998 -0.28661 -0.28307 -0.28046 -0.27795 -0.27431 -0.27421 -0.27096 -0.26773 -0.25945 -0.24509 -0.23483 -0.16185 -0.14062 -0.13498 -0.11919 -0.09786 -0.09299 -0.08553 -0.06306 -0.05321 -0.02960 -0.02506 -0.01264 -0.00700 0.00126 0.01931 0.03108 0.03874 0.05595 0.06078 0.07817 0.08312 0.10759 0.11019 0.12295 0.12413 0.13077 0.14332 0.15064 0.15557 0.16209 0.16744 0.17702 0.18789 0.18873 0.20219 0.21327 0.21629 0.22561 0.23114 0.23743 0.24224 0.24657 0.25820 0.25961 0.27003 0.27221 0.27765 0.27959 0.28607 0.29907 0.30308 0.30709 0.31449 0.31586 0.31842 0.32847 0.33192 0.33269 0.33798 0.34453 0.34980 0.35235 0.35839 0.36726 0.36885 0.37827 0.37921 0.38919 0.39258 0.39670 0.40917 0.41522 0.42381 0.43612 0.44601 0.45196 0.45794 0.46304 0.47191 0.48491 0.49195 0.50518 0.50613 0.51073 0.52117 0.53033 0.53236 0.53390 0.53893 0.56155 0.56798 0.57940 0.58256 0.58513 0.58962 0.60095 0.60619 0.60826 0.61030 0.62123 0.63032 0.64725 0.65144 0.67086 0.68264 0.70472 0.71433 0.71786 0.73017 0.73263 0.74179 0.75830 0.76833 0.77056 0.77603 0.78197 0.78596 0.79147 0.79959 0.80700 0.81914 0.83972 0.84808 0.85591 0.87062 0.88101 0.91166 0.91456 0.93153 0.94357 0.94962 0.96530 0.97172 0.97339 0.99204 1.00314 1.02688 1.04949 1.05737 1.06616 1.10109 1.11503 1.12920 1.15116 1.17270 1.17622 1.20589 1.20937 1.23080 1.24250 1.27602 1.29460 1.32290 1.33027 1.37558 1.39114 1.40556 1.43943 1.46435 1.57426 1.59883 1.66821 4.99278 4.99514 5.03344 5.03842 5.06936 5.08454 7.30248 7.33858 22.19476 22.39823 22.45239 22.48933 22.53109 22.56214 22.57432 22.59083 22.60233 22.65374 22.68173 22.69055 22.69734 22.71346 22.73646 22.75254 22.77072 41.33406 41.34101 41.39033 41.39939 41.43311 41.43489 41.52925 191.53576 191.57853 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 S S O O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H 0.973127 0.990869 -0.168064 -0.560140 -0.493312 -0.489581 -0.565792 -0.488019 -0.496573 0.078337 0.412151 0.297216 0.298823 0.604678 0.203378 -0.414633 -0.363378 -0.440613 -0.315780 -0.324537 -0.417876 -0.397842 -0.373468 -0.081065 -0.244777 -0.258124 0.247147 0.301567 0.240943 0.303383 0.288987 0.333733 0.251233 0.293779 0.387217 0.387006 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 24 25 26 S S O O O O O O O C C C C C C C C C C C C C C C C C 0.973127 0.990869 -0.168064 -0.172923 -0.493312 -0.489581 -0.178786 -0.488019 -0.496573 0.078337 0.412151 0.297216 0.298823 0.604678 0.203378 -0.414633 -0.363378 -0.193466 -0.014213 -0.083594 -0.114493 -0.108855 -0.039735 -0.081065 0.006455 0.035655 0.00000 1.11438984e+00 -4.53459953e-01 1.06091236e+00 4.63569323e+02 1.11666097e+00 2.85825103e+02 3.12381576e-02 2.05395438e+00 1.31067438e+02 -3.0194 -1.4590 -0.0002 0.0017 0.0020 8.2385 23.1715 26.9483 41.8675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1535 26.9288 41.8643 51.1226 70.2363 78.6409 118.1256 127.7361 140.5623 149.4324 165.7680 171.7478 181.4190 191.5574 205.7515 219.6186 230.2342 250.0200 274.5890 290.3342 306.6846 319.5096 328.1226 335.9970 367.2270 381.3179 386.1380 398.5702 423.9916 428.3515 456.3392 461.9686 471.0190 478.8016 530.5477 534.5805 552.1012 563.3573 577.3934 613.1997 631.6820 648.4930 653.0002 676.6912 731.9961 782.4247 786.7517 796.0163 822.6208 832.3037 837.7809 851.7344 868.9024 882.3367 929.9880 942.3680 959.2462 965.9091 970.0934 982.0011 989.6135 1003.5107 1019.1015 1031.1346 1046.1778 1047.4575 1062.1616 1079.2774 1102.3645 1135.5922 1181.5079 1188.7902 1201.5010 1221.4891 1253.6728 1284.1758 1310.3598 1346.2928 1384.4700 1390.4199 1401.0466 1416.0606 1429.5742 1452.0802 1472.3031 1512.7062 1539.7544 1574.1415 1579.9662 1587.9156 1604.1780 1622.1035 3151.4502 3154.6748 3156.4994 3159.3032 3164.2689 3174.8340 3178.9419 3183.4837 3478.1812 3480.5862 9.2536 9.2368 8.5344 7.5742 6.2902 10.3446 5.8475 9.5747 6.5646 9.8986 3.9058 2.1715 2.2345 4.1234 3.5895 4.4279 6.9264 2.6703 6.0805 4.2723 7.9167 8.9916 7.8212 8.8855 8.9788 8.3496 5.1454 8.8703 4.8516 9.8309 3.9713 6.2847 3.7409 7.7136 8.0719 8.7520 8.5053 8.0880 6.1244 5.9571 5.0620 3.1599 6.6846 8.1809 3.2974 7.3636 5.4987 1.8646 2.4967 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