Gaussian 09 GINC-KIMIK2068 CBGUSER 000176477 EM64L-G09RevD.01 20-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 462.1107999999998 0 1 AuxInfo=1/0/N:24,25,18,19,22,23,16,17,11,12,20,21,14,15,13,26,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:38ClClClClSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;;s11s12;s5;s6;s11s14;s12s15;s11;s12;s1s14;s2s15;s18s20;s19s21;s5;s6;s3s4s13;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26729.inp" -scrdir="/scratch/" chk=000176477.chk nprocshared=4 mem=3800MB #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 000176477 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 35 35 35 35 32 32 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 5 6 6 6 6 11 11 11 12 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 20 21 26 26 7 8 14 24 9 10 15 25 13 16 18 13 17 19 26 16 20 17 21 27 28 22 29 23 30 22 23 31 32 33 34 35 36 37 38 1.7267 1.7268 1.7413 1.7415 1.4538 1.4545 1.7526 1.7768 1.4539 1.4543 1.7526 1.7771 1.4542 1.395 1.3947 1.4977 1.3738 1.3735 1.3683 1.3948 1.395 1.3949 1.3949 1.0871 1.0857 1.3947 1.0874 1.3948 1.086 1.395 1.3949 1.0872 1.0872 1.0928 1.0921 1.0882 1.0882 1.0928 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 14 9 9 9 10 10 15 13 13 16 13 13 17 11 11 12 5 5 16 6 6 17 11 11 14 12 12 15 11 11 22 12 12 23 1 1 14 2 2 15 18 18 20 19 19 21 5 5 5 33 33 34 6 6 6 36 36 37 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 24 24 24 25 25 25 25 25 25 26 26 26 8 14 24 14 24 24 10 15 25 15 25 25 16 18 18 17 19 19 12 26 26 16 20 20 17 21 21 14 27 27 15 28 28 22 29 29 23 30 30 14 22 22 15 23 23 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 13 13 120.0314 107.6923 108.0778 108.6517 107.1151 104.1693 120.0392 107.6902 108.0739 108.6577 107.1119 104.1625 120.0294 119.968 120.0027 118.456 118.3944 123.1496 120.9018 121.0817 118.0165 118.0069 121.9922 120.0008 118.0015 122.009 119.9895 120.0 118.9926 121.0073 118.4277 120.1637 121.4083 119.9999 120.9647 119.0354 118.4264 122.0991 119.4744 121.8263 118.187 119.9867 121.8145 118.1825 120.003 120.0099 119.0504 120.9397 120.0038 119.0513 120.9449 107.6448 108.7901 111.0013 109.4171 109.1907 110.7326 110.9975 107.6392 108.7828 109.1935 110.7327 109.431 114.3197 123.893 121.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 24 24 7 7 7 8 8 8 14 14 14 9 9 10 10 25 25 9 9 9 10 10 10 15 15 15 16 16 18 18 13 13 18 18 13 13 16 16 17 17 19 19 13 13 19 19 13 13 17 17 11 11 12 12 5 5 20 20 5 5 16 16 6 6 21 21 6 6 17 17 11 11 29 29 12 12 30 30 1 1 14 14 2 2 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 13 13 13 13 16 16 16 16 18 18 18 18 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 16 20 16 20 16 20 33 34 35 33 34 35 33 34 35 17 21 17 21 17 21 36 37 38 36 37 38 36 37 38 12 26 12 26 14 27 14 27 22 29 22 29 11 26 11 26 15 28 15 28 23 30 23 30 3 4 3 4 11 27 11 27 1 22 1 22 12 28 12 28 2 23 2 23 20 31 20 31 21 32 21 32 18 31 18 31 19 32 19 32 -135.3896 44.6714 -3.9283 176.1327 109.9986 -69.9404 70.1035 -171.4254 -49.3418 -60.5416 57.9295 -179.987 -175.5579 -57.0868 64.9968 -135.394 44.6604 -3.92 176.1345 110.0026 -69.943 -49.3228 70.1203 -171.3992 -179.9728 -60.5297 57.9508 65.0086 -175.5483 -57.0679 -89.9935 90.0244 89.9934 -89.9887 179.9891 0.0777 0.0022 -179.9092 -179.9836 0.0782 0.0033 -179.9348 90.0196 -89.9977 -90.0015 89.9811 179.989 0.2012 0.0112 -179.7766 -179.9807 -0.0648 -0.003 179.9129 -179.9684 0.0283 0.049 -179.9543 -179.9416 -0.0321 -0.0013 179.9082 -0.0089 179.9329 -179.9468 -0.0049 -179.9504 -0.1654 -0.0038 179.7813 -0.0047 179.9329 -179.9492 -0.0116 -0.0096 -179.9984 179.9298 -0.0591 -0.0128 179.969 -179.9309 0.0509 179.9543 -0.057 0.0104 179.999 179.9598 -0.0216 0.0199 -179.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 20910 NPrTT= 101152 LenC2= 16141 LenP2D= 46926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.26D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00520 0.00686 0.00719 0.00953 0.01276 0.01656 0.01756 0.01803 0.01974 0.02044 0.02087 0.02157 0.02157 0.02161 0.02164 0.02175 0.02192 0.02269 0.02319 0.02354 0.02373 0.02592 0.02631 0.03933 0.04512 0.05930 0.06463 0.06690 0.06745 0.06865 0.07988 0.08353 0.09127 0.09196 0.10962 0.12324 0.13001 0.15142 0.15770 0.15972 0.15994 0.16000 0.16024 0.16030 0.16042 0.16094 0.16198 0.16338 0.17168 0.18133 0.18520 0.20855 0.21997 0.22459 0.23165 0.23466 0.24044 0.24548 0.24697 0.24937 0.25001 0.25079 0.25106 0.25378 0.26049 0.27631 0.27917 0.28715 0.29405 0.29935 0.30542 0.31386 0.31967 0.32597 0.32867 0.34453 0.34510 0.34544 0.34659 0.35031 0.35099 0.35114 0.35139 0.35145 0.35148 0.35192 0.35352 0.37497 0.39806 0.41697 0.42777 0.43100 0.43813 0.44210 0.46093 0.46415 0.46606 0.46635 0.46990 0.47759 0.49311 0.50167 0.58042 0.86718 0.92128 0.94053 0.99391 RFO step: Lambda=-8.53025804D-07. 1 2 3 0.00150670 0.00000222 0.00000000 0.00000212 0.00000043 0.00000043 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 A66 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 3.42882 3.42695 3.41704 3.40801 3.07540 3.09786 3.65803 3.61291 3.07081 3.10689 3.64589 3.60565 2.85006 2.67464 2.67677 2.82876 2.68740 2.69146 2.57786 2.64903 2.64955 2.64010 2.65125 2.07491 2.06832 2.66772 2.06883 2.66550 2.06379 2.66816 2.66677 2.06699 2.06726 2.07739 2.08313 2.07584 2.07545 2.07696 2.07587 2.10014 1.94129 1.91637 1.81294 1.87527 1.79090 2.09533 1.93223 1.90341 1.81943 1.86080 1.83430 2.08322 2.11658 2.07678 2.06365 2.17169 2.04707 2.00630 2.07793 2.19862 1.97932 2.18328 2.11960 1.97998 2.17836 2.12338 2.08903 2.13533 2.05818 2.10928 2.12982 2.04406 2.10792 2.09156 2.08364 2.11827 2.09916 2.06557 2.13283 2.06751 2.08250 2.13628 2.07778 2.06913 2.08830 2.10622 2.08815 2.09885 2.09924 2.08508 1.82142 1.87007 1.85605 1.96443 1.96079 1.97797 1.86530 1.82536 1.85989 1.96398 1.97840 1.95824 1.95492 2.19360 2.13358 -2.36000 0.82878 -0.07642 3.11236 1.87521 -1.21920 1.17824 -3.01825 -0.89783 -1.13448 0.95221 3.07264 -3.03932 -0.95262 1.16780 -2.22765 0.85661 0.04858 3.13283 2.00276 -1.19617 -0.96632 1.11959 -3.08678 3.03054 -1.16674 0.91008 1.10592 -3.09136 -1.01454 -1.42373 1.69167 1.59336 -1.57443 2.95840 -0.14382 -0.06154 3.11942 -3.00182 0.12743 0.01572 -3.13822 0.50433 -2.60897 -2.59364 0.57624 -3.12851 0.00403 -0.02740 3.10514 3.12416 0.00382 0.02580 -3.09453 -3.05209 0.03552 0.06015 -3.13542 -3.04047 0.06347 0.05586 -3.12337 -0.02519 3.08807 -3.11602 -0.00276 3.09490 -0.03807 0.00861 -3.12435 0.07617 -3.06706 -3.12723 0.01273 0.03697 -3.13970 -3.09234 0.01418 -0.00528 3.14076 3.11545 -0.02169 3.07084 -0.03605 -0.04348 3.13281 3.12574 -0.02027 -0.01428 3.12290 -0.00002 0.00006 0.00004 0.00005 0.00006 0.00010 -0.00006 -0.00002 0.00026 -0.00037 0.00007 0.00014 -0.00003 -0.00007 0.00008 -0.00014 -0.00002 -0.00007 -0.00014 0.00003 -0.00009 0.00001 -0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00003 0.00007 0.00006 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00005 0.00001 -0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00002 0.00005 -0.00012 0.00006 -0.00008 0.00002 -0.00005 0.00001 0.00004 0.00005 0.00004 -0.00008 0.00003 -0.00002 0.00000 0.00009 -0.00011 0.00002 0.00000 0.00005 -0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00006 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00002 0.00003 0.00005 -0.00006 0.00006 0.00003 -0.00004 -0.00003 -0.00006 0.00005 -0.00006 0.00000 0.00004 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00003 -0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00007 -0.00016 -0.00012 -0.00012 -0.00002 -0.00014 -0.00016 -0.00002 0.00001 -0.00003 0.00004 0.00007 -0.00026 -0.00002 0.00004 -0.00009 0.00004 0.00011 0.00001 0.00015 -0.00001 0.00002 0.00002 0.00001 0.00006 0.00003 0.00008 0.00009 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00002 0.00010 0.00002 -0.00011 -0.00013 0.00008 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00011 -0.00011 -0.00002 -0.00020 0.00020 0.00000 0.00001 0.00011 -0.00013 0.00002 -0.00002 -0.00001 -0.00009 0.00010 0.00000 0.00004 -0.00007 0.00003 0.00005 -0.00009 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00008 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 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0.00022 -0.00011 0.00053 -0.00038 -0.00015 -0.00073 -0.00050 -0.00041 -0.00077 0.00032 -0.00005 0.00117 0.00066 0.00038 -0.00013 0.00028 0.00091 -0.00042 0.00021 0.00031 -0.00035 0.00080 0.00014 0.00064 0.00001 0.00041 -0.00022 -0.00067 -0.00002 -0.00018 0.00048 3.42872 3.42720 3.41724 3.40827 3.07532 3.09783 3.65760 3.61275 3.07103 3.10620 3.64619 3.60635 2.84988 2.67440 2.67701 2.82833 2.68740 2.69131 2.57764 2.64903 2.64927 2.64010 2.65100 2.07490 2.06833 2.66761 2.06883 2.66550 2.06386 2.66832 2.66684 2.06700 2.06724 2.07735 2.08314 2.07593 2.07547 2.07690 2.07581 2.10013 1.94140 1.91687 1.81291 1.87485 1.79068 2.09550 1.93223 1.90323 1.81960 1.86099 1.83388 2.08372 2.11598 2.07682 2.06328 2.17201 2.04710 2.00637 2.07806 2.19840 1.97936 2.18320 2.11966 1.98026 2.17806 2.12338 2.08903 2.13553 2.05800 2.10923 2.12969 2.04424 2.10789 2.09156 2.08368 2.11830 2.09909 2.06562 2.13285 2.06743 2.08257 2.13614 2.07782 2.06923 2.08821 2.10631 2.08816 2.09873 2.09929 2.08516 1.82189 1.86962 1.85651 1.96480 1.96055 1.97745 1.86490 1.82566 1.85948 1.96396 1.97873 1.95839 1.95477 2.19359 2.13385 -2.35965 0.82881 -0.07603 3.11243 1.87505 -1.21968 1.17442 -3.02162 -0.90180 -1.13833 0.94881 3.06863 -3.04290 -0.95576 1.16406 -2.22792 0.85560 0.04865 3.13216 2.00295 -1.19672 -0.96776 1.11808 -3.08817 3.02887 -1.16847 0.90846 1.10416 -3.09319 -1.01625 -1.42402 1.69070 1.59249 -1.57597 2.95859 -0.14429 -0.06075 3.11955 -3.00216 0.12779 0.01483 -3.13840 0.50482 -2.60776 -2.59288 0.57772 -3.12845 0.00447 -0.02758 3.10534 3.12375 0.00291 0.02567 -3.09516 -3.05319 0.03715 0.05830 -3.13454 -3.04089 0.06370 0.05575 -3.12284 -0.02557 3.08792 -3.11675 -0.00326 3.09449 -0.03884 0.00893 -3.12440 0.07734 -3.06640 -3.12685 0.01259 0.03724 -3.13878 -3.09276 0.01440 -0.00497 3.14041 3.11625 -0.02155 3.07148 -0.03604 -0.04307 3.13259 3.12507 -0.02029 -0.01446 3.12338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000050 0.008697 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233075e-06 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 2 3 4 5 5 5 5 6 6 6 6 11 11 11 12 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 20 21 26 26 7 8 14 24 9 10 15 25 13 16 18 13 17 19 26 16 20 17 21 27 28 22 29 23 30 22 23 31 32 33 34 35 36 37 38 1.8145 1.8135 1.8082 1.8034 1.6274 1.6393 1.9357 1.9119 1.625 1.6441 1.9293 1.908 1.5082 1.4154 1.4165 1.4969 1.4221 1.4243 1.3641 1.4018 1.4021 1.3971 1.403 1.098 1.0945 1.4117 1.0948 1.4105 1.0921 1.4119 1.4112 1.0938 1.0939 1.0993 1.1023 1.0985 1.0983 1.0991 1.0985 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 14 9 9 9 10 10 15 13 13 16 13 13 17 11 11 12 5 5 16 6 6 17 11 11 14 12 12 15 11 11 22 12 12 23 1 1 14 2 2 15 18 18 20 19 19 21 5 5 5 33 33 34 6 6 6 36 36 37 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 24 24 24 25 25 25 25 25 25 26 26 26 8 14 24 14 24 24 10 15 25 15 25 25 16 18 18 17 19 19 12 26 26 16 20 20 17 21 21 14 27 27 15 28 28 22 29 29 23 30 30 14 22 22 15 23 23 20 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 13 13 120.3292 111.2277 109.7999 103.8736 107.4451 102.6109 120.0534 110.7085 109.0573 104.2455 106.6157 105.0978 119.3597 121.2709 118.991 118.2385 124.4284 117.2885 114.9526 119.0568 125.9714 113.4066 125.0929 121.4444 113.4447 124.8111 121.6608 119.6927 122.3452 117.9252 120.8526 122.0295 117.116 120.7748 119.8375 119.3839 121.3676 120.2731 118.3484 122.2023 118.4597 119.3187 122.3995 119.0481 118.5523 119.6505 120.6773 119.6419 120.2554 120.2777 119.4664 104.3595 107.1469 106.3439 112.5535 112.345 113.3293 106.874 104.5856 106.5637 112.5279 113.3541 112.1989 112.0089 125.6841 122.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 8 24 24 7 7 7 8 8 8 14 14 14 9 9 10 10 25 25 9 9 9 10 10 10 15 15 15 16 16 18 18 13 13 18 18 13 13 16 16 17 17 19 19 13 13 19 19 13 13 17 17 11 11 12 12 5 5 20 20 5 5 16 16 6 6 21 21 6 6 17 17 11 11 29 29 12 12 30 30 1 1 14 14 2 2 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 14 14 14 14 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 13 13 13 13 16 16 16 16 18 18 18 18 13 13 13 13 17 17 17 17 19 19 19 19 26 26 26 26 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 16 20 16 20 16 20 33 34 35 33 34 35 33 34 35 17 21 17 21 17 21 36 37 38 36 37 38 36 37 38 12 26 12 26 14 27 14 27 22 29 22 29 11 26 11 26 15 28 15 28 23 30 23 30 3 4 3 4 11 27 11 27 1 22 1 22 12 28 12 28 2 23 2 23 20 31 20 31 21 32 21 32 18 31 18 31 19 32 19 -135.218 47.4857 -4.3786 178.3251 107.4414 -69.8549 67.5081 -172.9331 -51.4418 -65.001 54.5578 176.0491 -174.14 -54.5812 66.9101 -127.6347 49.08 2.7834 179.4982 114.7499 -68.5353 -55.3658 64.148 -176.8592 173.6372 -66.849 52.1438 63.3646 -177.1216 -58.1288 -81.5736 96.9258 91.2926 -90.2081 169.5038 -8.2404 -3.5261 178.7297 -171.9914 7.3015 0.9004 -179.8067 28.896 -149.4831 -148.6048 33.0161 -179.2504 0.2307 -1.5699 177.9112 179.0009 0.2187 1.4784 -177.3038 -174.8721 2.0352 3.4466 -179.6461 -174.2063 3.6368 3.2008 -178.9561 -1.4433 176.9333 -178.5348 -0.1583 177.3248 -2.181 0.4936 -179.0122 4.3642 -175.7293 -179.1772 0.7293 2.118 -179.8914 -177.178 0.8126 -0.3026 179.9523 178.5024 -1.2427 175.9461 -2.0655 -2.4913 179.4971 179.0916 -1.1613 -0.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 462.1107999999998 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7.034273 8.996478 5.129499 10.526727 8.538167 5.514985 6.236098 5.922762 3.460896 4.758750 7.828062 3.411268 6.730389 3.905186 6.469161 2.177677 8.250797 2.169561 7.647467 1.093949 8.977963 5.703227 5.264252 6.721779 4.997810 6.194828 2.480794 8.248131 0.000000 4.607324 8.773577 9.398948 8.404621 2.430267 5.351181 3.116983 3.055001 6.284904 3.757942 5.984961 7.019792 6.978645 3.937293 6.398451 4.743903 5.932231 6.489327 8.315934 4.664416 7.792061 5.939538 8.651643 1.099307 5.906875 8.001049 4.632558 4.882046 7.528185 9.206917 6.669744 9.724022 0.000000 4.247287 7.111231 8.077868 7.376107 2.472471 3.733116 3.798577 3.014727 4.706168 2.092732 4.643885 5.391637 5.538746 3.073198 4.665697 3.622854 4.228371 5.149037 6.638765 3.791673 6.063854 4.807597 6.922922 1.102345 4.671275 6.704572 3.655158 3.203150 6.109097 7.566604 5.592623 7.992437 1.831179 0.000000 3.019937 8.684894 9.197537 7.953363 2.458433 5.338871 3.021431 3.768751 6.012499 3.762199 5.301208 6.645280 6.516697 3.179070 6.219867 4.294112 5.646606 5.424761 7.952138 3.384030 7.599356 4.613730 8.366718 1.098486 6.431857 7.622860 4.615111 4.596508 6.412776 8.792683 5.163015 9.437688 1.825745 1.838727 0.000000 9.401310 2.938193 8.018454 9.353044 7.590189 2.462383 9.172137 6.984779 3.038440 3.761828 7.153269 5.462051 6.748995 7.525387 3.204428 6.934494 4.373815 7.988622 5.569918 8.316472 3.405503 8.550989 4.698826 6.752824 1.098280 7.766194 6.555591 4.668394 8.404671 6.586615 9.339704 5.245802 6.993097 5.694716 7.437787 0.000000 8.656102 4.536329 8.901217 9.726406 6.715202 2.429966 8.189480 6.234757 3.072305 3.056866 7.272859 6.159559 7.223530 7.034466 3.972465 6.746259 4.846907 8.069328 6.636827 7.846882 4.686505 8.353524 6.018432 5.588709 1.099078 8.340057 6.363730 4.719966 8.673374 7.707895 9.141506 6.742540 5.634394 4.622675 6.281786 1.827334 0.000000 8.429899 4.208072 7.325161 8.325568 6.132136 2.458112 7.697336 5.322857 3.777511 2.966126 6.224608 4.938882 5.949815 6.317969 3.150530 5.728719 3.800558 7.245014 5.428504 7.317866 3.877988 7.755064 4.989713 5.515021 1.098503 6.914323 5.164858 3.789875 7.842056 6.442360 8.665774 5.768788 5.666277 4.541090 6.369620 1.835604 1.824008 0.000000 0.1450724 0.1055377 0.0719392 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= 303 303 303 304 304 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 20910 NPrTT= 101152 LenC2= 16517 LenP2D= 47913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.15D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 308 311 312 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -3550.91268096542 -3550.00981744850 0.902863516922 -3551.49764716899 -1.487829720489 -3551.85943247104 -0.361785302055 -3551.96555508961 -0.106122618567 -3551.97815009803 -0.012595008418 -3551.98179645600 -0.003646357975 -3551.98231315881 -0.000516702804 -3551.98244036181 -0.000127203002 -3551.98245338478 -0.000013022976 -3551.98245758964 -0.000004204853 -3551.98258790456 -0.000130314927 -3551.98259322617 -0.000005321602 -3551.98258942023 0.000003805932 -3551.98259409842 -0.000004678185 -3551.98259423497 -0.000000136551 -3551.98259423746 -0.000000002487 -3551.98259423786 -0.000000000404 -3551.98259423799 -0.000000000132 -3551.98259423811 -0.000000000118 -3551.98259424 20 3.544556786903e+03 -1.520961585615e+04 4.707927994083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353282 IEndB= 353282 NGot= 498073600 MDV= 497847515 LenX= 497847515 LenY= 497736850 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. -1.41977712e+00 2.46143090e+00 -1.93251174e+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 17 17 17 17 16 16 8 8 8 8 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 0.036418216 -0.007633831 -0.021242076 -0.037036407 -0.006905708 -0.020719628 -0.025523411 0.009071103 0.010735978 0.024754256 0.011569795 0.013906507 -0.033594518 -0.001482666 -0.103049059 -0.051677104 0.095910715 0.010942680 0.176135145 0.031509142 0.033007431 -0.107073254 -0.051742688 0.137287387 -0.051185860 -0.109858442 -0.135701257 0.116343047 -0.063282542 0.124927607 0.002038921 -0.001490743 -0.002201833 0.045255112 0.012962805 0.015673683 -0.025002088 0.019829100 0.025113408 -0.026445808 0.035551945 -0.017779470 0.019369200 0.037907201 -0.010059857 -0.002435631 -0.004495993 0.002736107 -0.009814843 -0.016153616 0.005032486 0.003514916 0.004818617 -0.008436351 -0.015059776 0.008112428 -0.020814492 -0.017591318 0.008757778 0.006030158 0.017953084 0.008429063 0.005720371 0.000007645 0.008859327 -0.006706028 -0.001335870 0.009962304 -0.010334305 -0.008278577 -0.031215253 -0.032435263 -0.034306886 0.016916077 0.024935614 0.006114470 -0.022001496 -0.026333608 0.001659940 -0.006100246 0.004864650 -0.000914228 -0.006177186 0.004793506 -0.002968674 0.004142751 -0.000578581 0.003260204 0.004256274 -0.000195261 0.004639599 0.000354636 -0.003368139 -0.004868571 -0.000013767 -0.003637017 0.001764349 -0.003451588 0.004176540 -0.004982805 -0.001727526 -0.001917953 0.003668844 0.003608490 -0.004868723 -0.002971693 0.002992258 -0.005691690 -0.000170657 -0.005421213 0.001877715 0.000341029 0.003632694 0.004308764 0.176135145 0.039534261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3552.14884101473 -3552.14895174124 -0.000110726509 -3552.14892094643 0.000030794818 -3552.14895227862 -0.000031332198 -3552.14935797402 -0.000405695391 -3552.14935994776 -0.000001973743 -3552.14935592128 0.000004026480 -3552.14936279752 -0.000006876244 -3552.14936384147 -0.000001043944 -3552.14936385531 -0.000000013849 -3552.14936385592 -0.000000000607 -3552.14936385625 -0.000000000326 -3552.14936385610 0.000000000150 -3552.14936385618 -0.000000000085 -3552.14936386 14 3.540569075638e+03 -1.514019137412e+04 4.676474594290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353282 IEndB= 353282 NGot= 498073600 MDV= 497847515 LenX= 497847515 LenY= 497736850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.36427 -0.02908 0.13341 0.05563 -0.08495 -0.08505 -0.14069 0.04561 -0.02467 0.03726 -0.08093 0.15404 0.00628 0.00048 0.00473 0.00418 0.00158 0.00003 -0.00452 -0.00831 0.00448 0.00017 0.00905 0.00028 0.00710 0.00214 -0.00217 -0.01300 -0.07095 -0.00317 0.02229 -0.00838 -0.01160 0.00776 -0.17992 -0.00107 -0.00233 -0.00081 -0.02319 -0.02155 -0.03021 0.00610 -0.00570 -0.02255 -0.00484 -0.00397 -0.00473 -0.00053 0.00112 -0.01966 0.00367 0.00140 -0.00098 -0.00257 -0.01443 -0.00038 0.00458 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97505 1.00958 1.09543 0.92394 1.79408 1.79377 1.79924 0.22809 0.22790 0.22733 0.81168 0.80994 0.88164 0.79388 0.78346 0.86827 0.74385 1.22399 0.97505 1.00955 1.09493 0.92518 1.78504 1.80036 1.80170 0.22862 0.22712 0.22756 0.69892 0.89675 0.90783 0.61500 0.88879 0.94379 0.74386 1.22397 0.97516 1.00953 1.09975 0.91230 1.79341 1.79537 1.79807 0.22775 0.22772 0.22772 0.80707 0.83124 0.86319 0.74174 0.80933 0.86451 0.74387 1.22397 0.97520 1.00963 1.10103 0.91305 1.78333 1.80109 1.80226 0.22874 0.22711 0.22721 0.67690 0.90590 0.91853 0.55620 0.89917 0.93284 0.74103 1.22739 0.97760 1.00560 1.13273 0.61076 1.79688 1.79767 1.79686 0.20819 0.20974 0.20921 0.70781 0.70233 0.69697 0.30770 0.52209 0.42572 0.74102 1.22739 0.97761 1.00559 1.12939 0.62226 1.79676 1.79733 1.79727 0.20868 0.20978 0.20877 0.70092 0.69752 0.70642 0.34055 0.52335 0.38146 1.13289 0.85890 0.98036 1.02356 0.81574 1.21617 1.22185 0.28157 0.49744 0.49822 1.13286 0.85892 0.97746 1.01580 1.10638 1.21919 0.93772 0.44951 0.50208 0.35529 1.13289 0.85889 0.98120 1.02478 1.13728 1.19603 0.91976 0.45358 0.48130 0.32855 1.13281 0.85899 0.96826 1.02763 0.85303 1.20402 1.21777 0.31305 0.50884 0.51688 1.17435 0.81386 0.74838 0.47389 0.84015 0.86288 0.89456 0.00695 0.00408 -0.10266 1.17437 0.81380 0.75318 0.46060 0.89003 0.91125 0.79175 -0.12529 -0.28385 0.22068 1.17432 0.81390 0.74762 0.36483 0.89664 0.86755 0.83923 -0.12539 -0.12165 0.08027 1.17443 0.81380 0.73793 0.60613 0.86323 0.83327 0.86977 0.10947 0.11157 -0.13014 1.17441 0.81375 0.73622 0.62474 0.93031 0.79686 0.84638 -0.09084 -0.02302 0.22621 1.17437 0.81382 0.75128 0.59378 0.82206 0.85570 0.94176 0.15822 0.02320 0.27749 1.17435 0.81373 0.75272 0.61221 0.94122 0.93404 0.74780 0.12753 0.06070 0.19464 1.17441 0.81398 0.75598 0.56108 0.82565 0.88807 0.89008 0.15006 0.19600 0.09710 1.17440 0.81395 0.75537 0.57304 0.89604 0.96035 0.74753 0.05547 0.20240 0.21141 1.17446 0.81389 0.73867 0.74843 0.80468 0.84432 0.89377 0.12075 0.04631 -0.01182 1.17445 0.81387 0.73827 0.74678 0.79897 0.92104 0.82377 -0.04252 -0.01859 0.22506 1.17439 0.81405 0.75600 0.52437 0.83763 0.85683 0.91825 0.14120 -0.00075 0.16920 1.17438 0.81404 0.75485 0.52705 0.94061 0.89802 0.77603 0.12326 -0.00889 0.21795 1.17431 0.81415 0.73117 0.83707 0.93570 0.83482 0.91449 0.18749 0.17248 0.17203 1.17432 0.81423 0.73704 0.79008 0.90901 0.94462 0.83105 0.16898 0.22094 0.13199 1.17456 0.81384 0.72681 0.95008 0.72900 0.87914 0.87682 0.09919 0.14670 0.22374 0.49992 0.14904 0.50226 0.17654 0.51271 0.22885 0.51175 0.22367 0.50935 0.22359 0.50925 0.22229 0.50144 0.21337 0.49235 0.15993 0.50052 0.22794 0.49928 0.22209 0.50026 0.20413 0.50013 0.22403 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 Cl Cl Cl Cl S S O O O O 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 0.008893 0.005967 0.048299 0.073985 0.923715 0.927932 -0.526690 -0.555220 -0.514254 -0.601271 0.283564 0.393489 0.462671 0.010526 -0.035027 -0.411672 -0.358946 -0.352398 -0.389976 -0.173454 -0.181114 -0.191169 -0.217301 -0.773713 -0.722260 -0.619871 0.351034 0.321200 0.258439 0.264587 0.267059 0.268452 0.285189 0.347721 0.271538 0.278629 0.295606 0.275843 0.00000 -2.42427767e+00 1.47903854e+00 -6.30512137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1619 3.7593 -1.6026 7.3939 -207.3130 -184.4742 -206.7286 6.1531 -27.9123 -9.9090 -7.8078 15.0311 -7.2233 6.1531 -27.9123 -9.9090 -211.3456 -119.0689 5.5696 -53.7157 40.2216 -1.1777 -0.1303 9.8087 11.8190 56.8361 -10468.2775 -6585.1578 -1962.9585 587.7626 -533.5230 166.7772 -571.3991 -375.6959 -466.2677 -2723.7395 -2084.2635 -1518.0027 -191.2897 -222.2839 112.8254 0 -3552.1493639 5.51E-9 9.022E-5 -5.8048851,11.1752316,-5.3703465,4.5747111,-20.7521369,-7.3671237 C01[X(C16H12Cl4O4S2)] -2.4242777 1.4790385 -0.6305121 @ 0.000006043 0.000013898 0.000020134 -0.000041501 -0.000048145 0.000012455 -0.000026095 0.000038593 -0.000015255 0.000042326 0.000039027 -0.000008961 0.000009586 0.000026658 -0.000170699 0.000552824 -0.000029331 0.000117221 0.000052337 -0.000007801 0.000062716 -0.000059921 0.000021531 0.000079605 -0.000123128 -0.000093422 -0.000203700 -0.000345971 0.000098921 -0.000074446 0.000042931 -0.000087267 0.000189572 -0.000001002 0.000141607 0.000015629 -0.000013143 0.000043725 -0.000061345 0.000057237 -0.000078011 -0.000040986 -0.000048728 0.000121387 0.000089307 -0.000103461 0.000094229 -0.000061466 0.000045492 0.000002722 -0.000000970 -0.000015044 0.000000515 -0.000104021 0.000075385 -0.000075389 -0.000006677 -0.000051022 -0.000067348 0.000136795 0.000102995 -0.000062943 -0.000021794 -0.000030044 0.000047573 -0.000077607 -0.000044494 0.000067624 -0.000044636 0.000002739 -0.000001304 0.000151621 -0.000086191 -0.000081763 0.000166633 -0.000053361 -0.000211932 -0.000025985 0.000032069 -0.000027519 0.000005560 0.000005213 0.000023875 0.000012668 0.000002014 -0.000002575 -0.000000781 0.000019255 0.000028368 0.000025722 0.000020114 -0.000005789 0.000003497 0.000011932 0.000003873 0.000001031 0.000035474 -0.000022185 -0.000044638 -0.000010032 0.000043145 -0.000009589 -0.000035043 -0.000015111 -0.000057123 -0.000012080 0.000026795 -0.000033422 -0.000041350 0.000028641 0.000010218 0.000025641 0.000005127 -0.000036282 462.1107999999998 AuxInfo=1/0/N:24,25,18,19,22,23,16,17,11,12,20,21,14,15,13,26,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:38ClClClClSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;;s11s12;s5;s6;s11s14;s12s15;s11;s12;s1s14;s2s15;s18s20;s19s21;s5;s6;s3s4s13;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000176477 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H12Cl4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 462.1107999999998 0 1 AuxInfo=1/0/N:24,25,18,19,22,23,16,17,11,12,20,21,14,15,13,26,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:38ClClClClSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;;s11s12;s5;s6;s11s14;s12s15;s11;s12;s1s14;s2s15;s18s20;s19s21;s5;s6;s3s4s13;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28711.inp" -scrdir="/scratch/" chk=000176477-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 000176477 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 35 35 35 35 32 32 16 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000528 0.000097 0.031339 0.008700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.566357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3370.9984418578 332 744 332 120 120 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 38 38 38 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 0 462.1107999999998 AuxInfo=1/0/N:24,25,18,19,22,23,16,17,11,12,20,21,14,15,13,26,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:38ClClClClSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;;s11s12;s5;s6;s11s14;s12s15;s11;s12;s1s14;s2s15;s18s20;s19s21;s5;s6;s3s4s13;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.860166 0.000000 8.813945 7.081187 0.000000 6.850970 8.849918 2.994360 0.000000 3.482450 8.799450 7.646699 6.192122 0.000000 7.049384 3.478494 7.276878 7.941990 5.753349 0.000000 3.363388 10.402660 8.806584 6.922686 1.627431 7.311564 0.000000 5.038958 8.389902 6.979903 5.934531 1.639316 5.578435 2.833773 0.000000 7.621843 3.424187 8.411886 9.107128 6.925294 1.625001 8.388514 6.997298 0.000000 5.687268 5.043930 7.338541 7.404712 4.186674 1.644096 5.709571 4.188528 2.831899 0.000000 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2.797370 4.968188 2.439883 3.744295 0.000000 8.059903 4.107914 3.213535 4.943433 7.203123 4.713816 8.654424 6.798326 5.518888 5.273299 3.824475 1.424261 2.584576 5.897282 2.792553 4.714301 2.430670 4.497280 0.000000 1.814456 8.563072 7.003953 5.187760 2.972138 6.036523 3.515855 4.162506 6.820088 4.806116 2.835331 5.043267 4.334373 1.402082 5.852892 2.445716 4.743158 2.441013 6.358633 0.000000 8.468637 1.813463 5.470063 7.049714 7.414438 2.963298 9.001941 7.018939 3.502255 4.167066 5.135977 2.862936 4.358256 6.503067 1.402983 5.592710 2.444962 5.779911 2.446816 7.022255 0.000000 2.779835 8.306329 6.439174 4.675284 4.266009 6.269370 4.880241 5.229945 6.918550 5.338682 2.458781 4.607083 3.842608 2.428603 5.740685 2.824960 4.608708 1.411695 5.762213 1.411930 6.712973 0.000000 8.821933 2.786623 4.438484 6.341006 7.905882 4.250547 9.440608 7.476065 4.821938 5.224616 4.950825 2.471746 3.870069 6.763316 2.419182 5.684519 2.811285 5.568308 1.410523 7.229305 1.411194 6.709358 0.000000 3.741354 8.205810 8.653775 7.602706 1.911869 4.834421 2.900291 2.867367 5.751032 3.195037 5.033898 6.180485 6.104149 3.003061 5.706939 3.878540 5.137776 5.443433 7.497454 3.647394 7.108880 4.877579 7.896373 0.000000 8.528454 3.681921 7.894014 8.906744 6.587173 1.908027 8.147027 6.008938 2.882003 2.852659 6.581850 5.222895 6.363730 6.673098 3.046395 6.190793 3.988322 7.441474 5.611311 7.515081 3.685439 7.889337 4.978077 5.707107 0.000000 7.026786 7.091669 1.808220 1.803440 6.109551 6.520097 7.204657 5.701056 7.665198 6.267088 2.476683 2.549613 1.364145 4.687678 4.953960 3.391846 3.741500 3.367941 3.170990 5.223608 5.308632 4.676517 4.557856 7.179535 7.436779 0.000000 4.970362 7.174604 4.877740 3.965208 2.804688 4.989733 4.138765 2.271396 6.396772 3.978214 2.207198 3.399066 2.773947 2.147625 4.418565 1.097994 3.182283 3.453434 4.772803 3.420750 5.542142 3.921921 5.680136 3.955637 5.790905 3.480186 0.000000 5.397330 4.956599 5.173386 5.240862 4.046955 2.780360 5.608222 3.879090 4.057826 2.259732 2.564373 2.207118 2.738884 3.154351 2.131596 2.401347 1.094510 3.456937 3.444217 3.917263 3.410406 4.057678 3.904139 4.064893 4.038202 4.019516 2.461531 0.000000 4.947197 7.502001 4.936645 3.720937 5.817998 6.390101 6.689103 6.317055 7.007962 5.951936 2.179007 3.541119 2.768559 3.891907 5.255445 3.434141 4.136621 1.094777 4.328469 3.429624 5.832674 2.169801 5.420261 6.469229 7.978192 3.396660 4.368349 4.111921 0.000000 8.619214 4.941526 2.628879 4.661904 7.901701 5.804618 9.272974 7.490312 6.566550 6.316562 4.206703 2.188495 2.836165 6.486338 3.884017 5.255789 3.430526 4.778271 1.092113 6.876654 3.423797 6.136786 2.155271 8.365214 6.669005 2.974446 5.349660 4.369374 4.420994 0.000000 2.890681 8.927387 7.216033 5.395758 5.142501 6.997161 5.564683 6.239541 7.448598 6.131000 3.452003 5.438990 4.727035 3.418947 6.510272 3.918714 5.474929 2.182866 6.468735 2.171998 7.404117 1.093802 7.372455 5.607991 8.711753 5.495712 5.015472 4.994598 2.506987 6.777773 0.000000 9.843119 2.899856 4.838817 7.034274 8.996478 5.129499 10.526727 8.538167 5.514984 6.236098 5.922762 3.460897 4.758750 7.828061 3.411268 6.730388 3.905186 6.469161 2.177678 8.250797 2.169561 7.647467 1.093949 8.977963 5.703227 5.264252 6.721779 4.997810 6.194829 2.480794 8.248131 0.000000 4.607324 8.773577 9.398948 8.404621 2.430267 5.351181 3.116982 3.055000 6.284904 3.757943 5.984960 7.019792 6.978645 3.937293 6.398451 4.743903 5.932231 6.489327 8.315934 4.664416 7.792061 5.939538 8.651643 1.099307 5.906875 8.001049 4.632558 4.882045 7.528185 9.206917 6.669744 9.724022 0.000000 4.247287 7.111230 8.077867 7.376107 2.472470 3.733116 3.798577 3.014726 4.706168 2.092731 4.643884 5.391636 5.538746 3.073198 4.665696 3.622854 4.228371 5.149036 6.638764 3.791672 6.063853 4.807597 6.922921 1.102346 4.671275 6.704571 3.655158 3.203149 6.109096 7.566604 5.592623 7.992436 1.831179 0.000000 3.019937 8.684893 9.197537 7.953363 2.458433 5.338871 3.021431 3.768750 6.012499 3.762199 5.301207 6.645280 6.516697 3.179070 6.219867 4.294112 5.646606 5.424761 7.952138 3.384030 7.599356 4.613730 8.366718 1.098485 6.431857 7.622860 4.615111 4.596507 6.412776 8.792683 5.163016 9.437688 1.825745 1.838727 0.000000 9.401309 2.938193 8.018453 9.353044 7.590188 2.462382 9.172137 6.984778 3.038439 3.761827 7.153268 5.462051 6.748994 7.525386 3.204428 6.934494 4.373814 7.988621 5.569918 8.316472 3.405503 8.550988 4.698826 6.752824 1.098280 7.766193 6.555590 4.668393 8.404670 6.586614 9.339704 5.245801 6.993096 5.694716 7.437786 0.000000 8.656103 4.536329 8.901217 9.726407 6.715203 2.429966 8.189480 6.234756 3.072306 3.056866 7.272859 6.159560 7.223530 7.034466 3.972466 6.746260 4.846907 8.069328 6.636827 7.846882 4.686506 8.353524 6.018432 5.588709 1.099079 8.340057 6.363730 4.719966 8.673375 7.707895 9.141507 6.742540 5.634395 4.622675 6.281786 1.827334 0.000000 8.429899 4.208072 7.325161 8.325568 6.132136 2.458112 7.697336 5.322857 3.777511 2.966125 6.224608 4.938882 5.949815 6.317969 3.150530 5.728719 3.800558 7.245014 5.428505 7.317866 3.877988 7.755065 4.989713 5.515021 1.098502 6.914323 5.164858 3.789876 7.842056 6.442360 8.665774 5.768789 5.666277 4.541090 6.369619 1.835604 1.824007 0.000000 C16H12Cl4O4S2 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 0 462.1107999999998 AuxInfo=1/0/N:24,25,18,19,22,23,16,17,11,12,20,21,14,15,13,26,1,2,3,4,7,8,9,10,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:38ClClClClSSO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;;;s11s12;s5;s6;s11s14;s12s15;s11;s12;s1s14;s2s15;s18s20;s19s21;s5;s6;s3s4s13;s16;s17;s18;s19;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1450724 0.1055377 0.0719392 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= 20910 NPrTT= 101152 LenC2= 16517 LenP2D= 47913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.15D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 307 307 311 312 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -3551.03877427404 -3548.51955858493 2.519215689113 -3544.82508933940 3.694469245534 -3551.25536590047 -6.430276561076 -3552.03884787897 -0.783481978498 -3551.96699378125 0.071854097721 -3552.10914949847 -0.142155717223 -3552.14340619337 -0.034256694898 -3552.14791022221 -0.004504028843 -3552.14894625728 -0.001036035069 -3552.14904442779 -0.000098170504 -3552.14905502584 -0.000010598053 -3552.14905469525 0.000000330593 -3552.14905984268 -0.000005147438 -3552.14931080741 -0.000250964726 -3552.14931008464 0.000000722765 -3552.14930950084 0.000000583809 -3552.14931715818 -0.000007657345 -3552.14931817547 -0.000001017293 -3552.14931828980 -0.000000114331 -3552.14931829215 -0.000000002342 -3552.14931829243 -0.000000000285 -3552.14931829255 -0.000000000115 -3552.14931829260 -0.000000000051 -3552.14931829252 0.000000000075 -3552.14931829 25 3.540569281127e+03 -1.514019214302e+04 4.676475101747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353818 IEndB= 353818 NGot= 402653184 MDV= 402426563 LenX= 402426563 LenY= 402315898 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652468 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= 680000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 7.55D+02 1.17D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.99D+02 3.31D+00. 114 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.28D+00 1.59D-01. 114 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 1.73D-03 3.54D-03. 109 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 8.21D-07 6.84D-05. 27 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 8.62D-11 7.95D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.02D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 595 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.678 2.932 323.491 -4.173 1.549 200.280 698.446 14.123 617.842 -1.392 -33.610 435.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8121.700S 2017-09-20T23:10:55.000+02:00 -100.75098 -100.74604 -100.74502 -100.73012 -88.31567 -88.29324 -18.78066 -18.78024 -18.75928 -18.75849 -10.04343 -10.01785 -10.00608 -9.98967 -9.97851 -9.97723 -9.97507 -9.96786 -9.96618 -9.96284 -9.96001 -9.95885 -9.95368 -9.95284 -9.95107 -9.94020 -9.22983 -9.22473 -9.22386 -9.20897 -7.90727 -7.88505 -7.05602 -7.05113 -7.04989 -7.04173 -7.04122 -7.03664 -7.03593 -7.03591 -7.03522 -7.03507 -7.02106 -7.02022 -5.92702 -5.92536 -5.92445 -5.90477 -5.90323 -5.90212 -0.98638 -0.96505 -0.89341 -0.87229 -0.86951 -0.85663 -0.84596 -0.81404 -0.79969 -0.78955 -0.76140 -0.75005 -0.73627 -0.72691 -0.71025 -0.70463 -0.68050 -0.63770 -0.61818 -0.60090 -0.59598 -0.58799 -0.56533 -0.53361 -0.50960 -0.49067 -0.47720 -0.47214 -0.46839 -0.46009 -0.45303 -0.45259 -0.44672 -0.43933 -0.43685 -0.42710 -0.42553 -0.42131 -0.41422 -0.40849 -0.40437 -0.39653 -0.39131 -0.38542 -0.38105 -0.37875 -0.37357 -0.37139 -0.36083 -0.35200 -0.33418 -0.32320 -0.31887 -0.31134 -0.30946 -0.29624 -0.29515 -0.28665 -0.28203 -0.27423 -0.26966 -0.25989 -0.25368 -0.25136 -0.25086 -0.24765 -0.24000 -0.23653 -0.23244 -0.22903 -0.11718 -0.10509 -0.09576 -0.09335 -0.08572 -0.08347 -0.07160 -0.06070 -0.05317 -0.04350 -0.03393 -0.02667 -0.01767 -0.01111 -0.00572 -0.00351 0.01304 0.05522 0.05948 0.07267 0.08760 0.09264 0.10044 0.10886 0.11488 0.12364 0.12496 0.13360 0.13699 0.14885 0.15382 0.15484 0.16874 0.17666 0.17812 0.19038 0.19521 0.20239 0.21017 0.21899 0.22206 0.22923 0.23271 0.23337 0.24427 0.24642 0.25299 0.25568 0.25815 0.26960 0.27173 0.28436 0.29744 0.30795 0.31322 0.32348 0.32613 0.33009 0.33288 0.33750 0.34152 0.35068 0.35299 0.35824 0.36495 0.37208 0.37752 0.38229 0.38766 0.39287 0.40031 0.41311 0.42166 0.43213 0.43907 0.44372 0.45254 0.46092 0.46592 0.47946 0.48458 0.49565 0.49802 0.50318 0.52659 0.53017 0.54202 0.55028 0.56538 0.57930 0.58157 0.58419 0.59265 0.59498 0.60490 0.60618 0.63121 0.63478 0.63747 0.64941 0.65598 0.66431 0.66800 0.67343 0.67954 0.68413 0.69195 0.70212 0.71032 0.71597 0.72767 0.73555 0.74341 0.75095 0.75277 0.76661 0.77622 0.78628 0.79062 0.79559 0.80957 0.81474 0.83076 0.84744 0.86180 0.87209 0.88395 0.89885 0.90402 0.90553 0.91923 0.93114 0.93665 0.94887 0.96824 0.97266 1.00350 1.00907 1.02406 1.04997 1.05739 1.07162 1.08082 1.09227 1.09731 1.11563 1.12494 1.12917 1.13331 1.15831 1.17750 1.19144 1.20846 1.29155 1.31793 1.34691 1.37125 1.41013 1.43213 1.47209 1.55228 1.57983 5.04751 5.06904 5.07273 5.08999 5.10682 5.11608 5.84063 5.84943 5.85340 5.85707 5.86465 5.87122 5.87718 5.88133 5.88713 5.89284 5.90393 5.90569 7.35772 7.37582 8.71259 8.81311 8.82288 8.84356 22.21592 22.37202 22.43423 22.49219 22.52316 22.52591 22.54168 22.55594 22.56783 22.62512 22.63566 22.65993 22.67164 22.67484 22.75657 22.76736 41.39474 41.41601 41.43409 41.45346 191.60446 191.62345 217.60350 217.71681 217.72647 217.75597 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 Cl Cl Cl Cl S S O O O O 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 0.008937 0.006046 0.048373 0.073992 0.923781 0.927912 -0.526682 -0.555252 -0.514238 -0.601210 0.283672 0.393455 0.462856 0.010495 -0.035123 -0.411827 -0.358926 -0.352444 -0.389991 -0.173451 -0.181176 -0.191216 -0.217264 -0.773671 -0.722280 -0.620025 0.351058 0.321136 0.258472 0.264573 0.267071 0.268427 0.285168 0.347719 0.271524 0.278638 0.295618 0.275856 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 Cl Cl Cl Cl S S O O O O C C C C C C C C C C C C C C C C 0.008937 0.006046 0.048373 0.073992 0.923781 0.927912 -0.526682 -0.555252 -0.514238 -0.601210 0.283672 0.393455 0.462856 0.010495 -0.035123 -0.060769 -0.037790 -0.093973 -0.125419 -0.173451 -0.181176 0.075854 0.051163 0.130740 0.127832 -0.620025 0.00000 2.63881666e+00 9.71123650e-01 7.45354084e-01 3.42677605e+02 2.93178017e+00 3.23490997e+02 -4.17295827e+00 1.54938059e+00 2.00279859e+02 -3.2047 0.0018 0.0029 0.0033 3.1030 5.1862 19.5984 26.9698 40.8922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5549 26.9686 40.8910 44.1704 52.9858 61.6100 68.3650 81.6035 96.1028 102.0496 113.0090 128.3470 133.3252 138.3452 152.4415 156.1065 184.6924 199.6468 207.6191 216.5745 224.8943 234.9240 241.8713 243.5052 259.6770 267.3356 281.0071 297.9555 307.0742 334.8098 336.2501 353.0230 359.9111 377.7613 395.8056 409.6169 416.6102 447.0769 453.9451 475.1565 478.3816 539.7013 558.3836 588.3901 593.9730 632.8563 644.2553 673.8124 676.1946 690.1247 717.5298 726.9026 791.6157 795.1419 809.3933 812.3627 834.6770 839.8876 893.4192 899.8662 933.8822 941.4315 960.7186 972.1441 973.9811 978.9439 987.8591 997.5053 1004.0858 1016.5252 1032.6494 1093.6447 1108.1204 1137.2007 1151.7201 1176.8447 1236.7210 1259.9597 1279.0748 1307.2127 1325.3966 1336.1044 1343.8820 1390.4451 1401.0190 1409.7049 1422.2932 1424.7217 1431.0312 1448.2680 1456.8298 1545.2181 1553.6429 1588.8854 1596.3253 1602.9006 3001.0786 3030.2981 3115.8891 3144.2088 3147.8069 3151.0889 3163.3811 3173.8020 3178.8455 3179.8925 3186.4116 3187.3895 11.1618 7.9709 14.1314 8.0315 24.7846 8.9909 13.4335 6.2023 5.6516 7.3413 4.3592 6.8441 9.2888 7.3133 7.6354 1.1653 6.9468 5.9484 7.1142 2.8683 2.6926 7.0753 2.6533 7.6850 5.7039 4.6413 8.4198 8.1019 10.4358 7.8055 7.8441 9.0705 8.2969 8.5270 8.5606 7.5438 7.2811 3.4268 3.5615 8.5362 9.5816 5.8322 6.6809 8.7166 8.0283 7.0573 7.8309 7.1911 7.3592 8.3143 4.0135 3.7658 13.0842 13.2005 4.1150 6.6442 1.6531 1.5328 3.4562 4.1187 3.0221 1.6571 1.6314 1.3917 1.3952 1.5143 1.5591 2.7189 2.7160 1.8548 1.5989 2.3952 2.7562 1.6397 1.5836 2.0639 1.4387 1.4401 3.0247 1.1364 1.1353 3.6415 3.4384 4.7684 4.6901 1.0531 1.0532 1.0507 1.0535 2.6480 2.7052 7.3783 7.8494 7.6121 6.9317 10.0831 1.0274 1.0245 1.0917 1.0894 1.1061 1.0895 1.0898 1.0969 1.1072 1.1072 1.1083 1.0956 0.0025 0.0034 0.0139 0.0092 0.0410 0.0201 0.0370 0.0243 0.0308 0.0450 0.0328 0.0664 0.0973 0.0825 0.1045 0.0167 0.1396 0.1397 0.1807 0.0793 0.0802 0.2301 0.0915 0.2685 0.2266 0.1954 0.3917 0.4238 0.5798 0.5155 0.5225 0.6660 0.6332 0.7169 0.7902 0.7458 0.7446 0.4036 0.4324 1.1355 1.2919 1.0009 1.2273 1.7780 1.6688 1.6653 1.9150 1.9236 1.9826 2.3331 1.2175 1.1724 4.8309 4.9173 1.5883 2.5834 0.6786 0.6371 1.6254 1.9650 1.5529 0.8653 0.8871 0.7749 0.7798 0.8550 0.8964 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