Gaussian 09 GINC-KIMIK2019 CBGUSER 000166359 EM64L-G09RevD.01 10-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 421.12969999999973 0 1 AuxInfo=1/0/N:14,15,19,20,16,17,22,23,28,29,12,13,18,21,25,26,27,24,1,2,7,8,9,10,11,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1,29.1/rA:40ClClO1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;s7;s7;s12;s12;s13;s13;s8;s14s18;s15s18;s10;s16s21;s17s21;s9;s11;s1s24;s2s24;s25s26;s25s27;s7;s14;s15;s16;s17;s19;s20;s22;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4194.inp" -scrdir="/scratch/" chk=000166359.chk nprocshared=4 mem=7GB #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 000166359 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 35 35 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 25 25 26 27 28 29 26 27 10 10 11 11 12 13 30 9 18 24 21 25 14 15 16 17 19 31 20 32 22 33 23 34 19 20 35 36 22 23 37 38 26 27 28 29 28 29 39 40 1.7274 1.7272 1.2547 1.2548 1.2547 1.2548 1.4101 1.4087 1.0163 1.2536 1.3984 1.4054 1.42 1.4201 1.3949 1.3947 1.3955 1.3957 1.3948 1.087 1.3949 1.0866 1.3949 1.0872 1.3949 1.0865 1.3949 1.3949 1.0868 1.0869 1.3948 1.3948 1.087 1.0871 1.3943 1.3943 1.3948 1.395 1.395 1.395 1.088 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 9 8 3 3 4 5 5 6 7 7 14 7 7 16 12 12 19 12 12 20 13 13 22 13 13 23 8 8 19 14 14 18 15 15 18 10 10 22 16 16 21 17 17 21 9 9 26 11 11 28 1 1 24 2 2 24 25 25 26 25 25 27 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 30 30 18 24 4 21 21 6 25 25 14 15 15 16 17 17 19 31 31 20 32 32 22 33 33 23 34 34 19 20 20 18 35 35 18 36 36 22 23 23 21 37 37 21 38 38 26 27 27 28 29 29 24 28 28 24 29 29 26 39 39 27 40 40 132.6448 113.6527 113.7025 110.0061 109.99 122.0321 118.9859 118.9821 122.0389 118.9799 118.9812 119.9902 120.0128 119.9969 120.0593 120.0438 119.8967 120.0078 120.6842 119.308 120.0047 121.6078 118.3734 120.0463 120.6212 119.3324 120.0505 121.5381 118.3974 119.9839 120.0149 120.0012 119.9935 119.4373 120.5691 119.9959 119.4497 120.5534 119.9558 120.0459 119.9982 120.008 117.9573 122.0348 120.0004 117.9935 122.0053 119.9753 119.9461 120.0786 119.9757 120.023 120.0013 121.4752 118.5572 119.9676 121.5138 118.529 119.9572 119.9943 121.124 118.8816 120.0011 121.1056 118.8934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 30 30 12 12 30 30 18 9 9 8 8 3 3 4 4 5 5 6 6 7 7 15 15 7 7 14 14 7 7 17 17 7 7 16 16 12 12 31 31 12 12 32 32 13 13 33 33 13 13 34 34 8 8 20 20 8 8 19 19 10 10 23 23 10 10 22 22 9 9 27 27 9 9 26 26 11 11 29 29 11 11 28 28 1 1 24 24 2 2 24 24 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 12 13 13 13 13 9 18 18 24 24 21 21 21 21 25 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 14 15 14 15 16 17 16 17 24 19 20 26 27 22 23 22 23 28 29 28 29 19 31 19 31 20 32 20 32 22 33 22 33 23 34 23 34 18 35 18 35 18 36 18 36 21 37 21 37 21 38 21 38 14 35 14 35 15 36 15 36 16 37 16 37 17 38 17 38 1 28 1 28 2 29 2 29 26 39 26 39 27 40 27 40 25 39 25 39 25 40 25 40 -150.045 29.8666 30.0305 -150.0579 -149.9473 29.886 29.9772 -150.1895 179.9918 90.0066 -89.9415 89.9948 -89.9273 0.0072 179.8696 179.98 -0.1577 0.0004 179.9396 179.9799 -0.0809 179.9179 -0.0148 0.0063 -179.9264 -179.9077 1.4822 0.0039 -178.6062 179.8416 -0.0719 0.008 -179.9055 -179.8346 1.5496 -0.0011 -178.6168 -0.0145 179.9495 179.9191 -0.1169 -0.0058 -179.6541 178.6488 -0.9995 -0.0115 179.9893 179.9031 -0.0961 -0.0024 -179.6878 178.6564 -1.0289 -179.9356 0.1009 0.0125 -179.951 179.9457 -0.4099 -0.0024 179.642 179.8705 -0.1304 0.008 -179.9928 -179.8634 -0.191 -0.0011 179.6713 -0.0101 -179.9368 179.9118 -0.0149 -0.0884 179.9282 179.9897 0.0062 179.9393 -0.0228 0.0001 -179.962 -179.9479 0.0436 -0.0087 179.9828 -179.9171 0.0458 0.0117 179.9746 -179.9783 0.0299 0.0056 -179.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 240 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 40 40 40 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= 107593 LenC2= 14262 LenP2D= 43582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.99D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00485 0.00786 0.01073 0.01265 0.01375 0.01432 0.01474 0.01821 0.01937 0.01943 0.01981 0.02089 0.02118 0.02145 0.02149 0.02152 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02163 0.02165 0.02171 0.02182 0.02210 0.02247 0.02322 0.02517 0.02570 0.06295 0.09543 0.09930 0.14396 0.15643 0.15904 0.15939 0.15979 0.15988 0.16000 0.16002 0.16017 0.16022 0.16043 0.19294 0.21543 0.22001 0.22407 0.22612 0.23146 0.23304 0.23508 0.23595 0.23955 0.24266 0.24587 0.24646 0.24924 0.24999 0.24999 0.25004 0.25020 0.25112 0.25685 0.26832 0.28194 0.30133 0.31626 0.32917 0.33333 0.35032 0.35053 0.35119 0.35145 0.35151 0.35161 0.35191 0.35198 0.35217 0.35735 0.38475 0.41184 0.41736 0.42260 0.42332 0.42480 0.42666 0.42829 0.43405 0.43885 0.44380 0.44936 0.45908 0.45978 0.46216 0.46409 0.46436 0.46469 0.46560 0.46718 0.46836 0.47011 0.48882 0.50205 0.52521 0.74994 0.80860 0.81034 0.81509 0.81511 RFO step: Lambda=-9.82083243D-08. 1 2 0.00163772 0.00000099 0.00000042 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.42705 3.42265 2.44580 2.44527 2.44169 2.44183 2.65797 2.66134 1.93357 2.47349 2.68436 2.66825 2.78412 2.79529 2.70660 2.69436 2.69772 2.69500 2.63824 2.07349 2.65061 2.06376 2.64792 2.07198 2.65216 2.06387 2.69852 2.68588 2.06758 2.06830 2.67241 2.67050 2.06529 2.06585 2.70605 2.70254 2.66488 2.66851 2.64971 2.64094 2.06431 2.06343 2.27154 2.00596 2.00569 1.99953 2.05363 2.16420 2.05899 2.06000 2.17022 2.05731 2.05566 2.04968 2.15289 2.07962 2.05472 2.14870 2.07865 2.11017 2.08046 2.09241 2.09002 2.10511 2.08689 2.10896 2.08693 2.08718 2.09806 2.10173 2.08217 2.18528 2.01413 2.08376 2.09116 2.11784 2.07409 2.11143 2.11035 2.06124 2.08250 2.08449 2.11612 2.07711 2.12322 2.08280 2.08717 2.11582 2.08006 2.20068 2.04436 2.03008 2.07552 2.07501 2.13265 2.11393 2.03725 2.13105 2.06614 2.06654 2.15010 2.06861 2.09034 2.12422 2.05367 2.09714 2.13238 -2.82189 0.36802 0.32224 -2.77104 -2.79425 0.39853 0.34481 -2.74559 -3.04837 0.01840 -3.13049 0.81479 -2.46850 -0.01554 3.11359 3.12658 -0.02748 -0.00360 3.13928 3.13732 -0.00299 -3.11140 0.04866 -0.01603 -3.13915 3.11153 0.02193 0.01905 -3.07055 -3.10895 0.04899 -0.01642 3.14151 3.10992 0.02196 0.02019 -3.06777 0.00004 -3.12709 3.12304 -0.00409 -0.00631 -3.12799 3.08383 -0.03784 -0.00318 -3.13339 3.12207 -0.00814 -0.00437 -3.12809 3.08420 -0.03953 -3.13630 -0.00880 0.01286 3.14035 3.13867 -0.02229 -0.00976 3.11246 -3.13471 -0.00424 0.01957 -3.13314 3.13846 -0.02064 -0.01584 3.10825 -0.10113 2.99205 -3.10205 -0.00886 0.14969 -3.02311 -3.11957 -0.00919 3.13232 -0.00341 -0.01060 3.13686 3.13390 -0.00927 -0.00637 3.13365 3.11359 -0.03399 0.01839 -3.12919 3.12693 -0.01305 0.01655 -3.12343 -0.00004 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00013 0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 0.00010 0.00003 -0.00015 0.00007 0.00017 0.00003 -0.00002 0.00002 0.00000 -0.00006 -0.00003 0.00001 0.00000 0.00006 0.00001 0.00006 -0.00001 0.00004 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00007 0.00004 0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00019 0.00009 -0.00002 0.00006 -0.00004 0.00001 0.00002 -0.00002 -0.00006 0.00004 0.00002 -0.00003 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00003 -0.00006 0.00004 0.00000 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0.00039 0.00043 -0.00044 0.00027 0.00004 -0.00007 -0.00056 -0.00001 -0.00006 0.00012 0.00007 -0.00005 0.00000 -0.00023 -0.00018 -0.00012 -0.00025 -0.00001 -0.00014 0.00004 -0.00001 -0.00007 -0.00011 0.00006 0.00003 0.00002 -0.00001 0.00004 0.00002 0.00008 0.00006 -0.00002 -0.00008 0.00011 0.00005 0.00017 0.00013 0.00022 0.00018 -0.00009 0.00002 -0.00005 0.00005 -0.00011 -0.00001 -0.00009 0.00000 -0.00013 -0.00006 0.00011 0.00018 0.00002 0.00006 -0.00019 -0.00016 0.00001 -0.00010 0.00006 -0.00005 0.00009 0.00000 0.00004 -0.00005 -0.00027 -0.00058 0.00023 -0.00009 0.00021 0.00033 -0.00022 -0.00011 -0.00005 0.00000 -0.00011 -0.00006 -0.00013 0.00011 -0.00007 0.00017 -0.00010 -0.00015 0.00019 0.00014 0.00031 0.00006 0.00018 -0.00006 -0.00015 -0.00010 -0.00005 -0.00005 0.00003 0.00002 -0.00008 0.00012 0.00003 -0.00018 -0.00001 0.00005 0.00013 -0.00005 0.00010 0.00000 -0.00009 -0.00001 -0.00004 0.00001 0.00005 0.00000 0.00009 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00004 0.00002 0.00000 0.00003 0.00005 0.00000 0.00002 0.00001 0.00008 -0.00004 -0.00004 0.00018 0.00007 0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00013 0.00016 -0.00004 0.00012 -0.00021 0.00008 0.00003 0.00002 -0.00005 -0.00003 0.00010 -0.00006 -0.00008 0.00011 -0.00004 0.00000 -0.00005 0.00005 0.00018 -0.00011 -0.00008 0.00003 -0.00003 0.00000 0.00009 -0.00009 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00007 0.00004 -0.00006 0.00001 0.00005 -0.00006 -0.00012 0.00011 0.00003 0.00001 -0.00004 0.00024 -0.00010 -0.00014 0.00003 0.00003 -0.00006 0.00010 -0.00005 -0.00005 0.00003 0.00001 -0.00004 -0.00189 -0.00182 -0.00061 -0.00054 0.00169 0.00199 0.00041 0.00072 -0.00014 0.00079 0.00057 0.00013 -0.00048 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00001 -0.00065 -0.00059 0.00022 0.00008 0.00017 0.00002 -0.00030 -0.00033 -0.00023 -0.00027 0.00022 0.00024 -0.00008 -0.00006 -0.00018 -0.00018 0.00013 0.00013 -0.00007 -0.00012 0.00008 0.00003 0.00020 0.00015 0.00024 0.00019 0.00002 0.00006 0.00000 0.00004 -0.00011 -0.00003 -0.00011 -0.00003 -0.00020 -0.00015 0.00003 0.00008 0.00011 0.00016 -0.00010 -0.00005 -0.00002 -0.00006 0.00000 -0.00004 0.00006 -0.00002 0.00005 -0.00003 -0.00069 -0.00091 -0.00007 -0.00029 0.00060 0.00070 0.00004 0.00014 0.00004 0.00011 -0.00002 0.00006 -0.00018 0.00001 -0.00013 0.00006 0.00003 -0.00005 0.00023 0.00015 0.00016 -0.00004 0.00006 -0.00013 3.42690 3.42255 2.44575 2.44522 2.44171 2.44186 2.65789 2.66145 1.93360 2.47331 2.68435 2.66830 2.78425 2.79524 2.70670 2.69436 2.69763 2.69499 2.63820 2.07349 2.65065 2.06376 2.64801 2.07197 2.65218 2.06389 2.69855 2.68589 2.06759 2.06832 2.67237 2.67054 2.06530 2.06585 2.70609 2.70255 2.66488 2.66854 2.64976 2.64094 2.06433 2.06344 2.27162 2.00591 2.00564 1.99971 2.05370 2.16427 2.05897 2.05995 2.17022 2.05732 2.05565 2.04956 2.15305 2.07958 2.05484 2.14849 2.07873 2.11021 2.08048 2.09235 2.08999 2.10521 2.08682 2.10889 2.08704 2.08714 2.09806 2.10168 2.08222 2.18546 2.01402 2.08368 2.09119 2.11781 2.07409 2.11152 2.11026 2.06125 2.08249 2.08447 2.11615 2.07714 2.12315 2.08284 2.08711 2.11582 2.08011 2.20062 2.04424 2.03019 2.07555 2.07502 2.13261 2.11417 2.03715 2.13091 2.06617 2.06656 2.15005 2.06870 2.09029 2.12418 2.05370 2.09714 2.13234 -2.82377 0.36620 0.32163 -2.77158 -2.79256 0.40052 0.34522 -2.74488 -3.04851 0.01919 -3.12992 0.81493 -2.46898 -0.01557 3.11355 3.12657 -0.02750 -0.00364 3.13929 3.13667 -0.00359 -3.11118 0.04873 -0.01586 -3.13913 3.11124 0.02160 0.01882 -3.07082 -3.10873 0.04922 -0.01650 3.14145 3.10975 0.02178 0.02032 -3.06765 -0.00003 -3.12721 3.12311 -0.00407 -0.00612 -3.12784 3.08407 -0.03765 -0.00317 -3.13333 3.12207 -0.00810 -0.00448 -3.12812 3.08408 -0.03956 -3.13650 -0.00895 0.01289 3.14043 3.13879 -0.02213 -0.00985 3.11241 -3.13473 -0.00430 0.01957 -3.13318 3.13852 -0.02065 -0.01579 3.10822 -0.10183 2.99114 -3.10211 -0.00914 0.15029 -3.02241 -3.11953 -0.00905 3.13236 -0.00329 -0.01061 3.13692 3.13372 -0.00926 -0.00650 3.13371 3.11362 -0.03404 0.01862 -3.12903 3.12709 -0.01309 0.01662 -3.12356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000016 0.006332 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574080e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 24 24 25 25 26 27 28 29 26 27 10 10 11 11 12 13 30 9 18 24 21 25 14 15 16 17 19 31 20 32 22 33 23 34 19 20 35 36 22 23 37 38 26 27 28 29 28 29 39 40 1.8135 1.8112 1.2943 1.294 1.2921 1.2922 1.4065 1.4083 1.0232 1.3089 1.4205 1.412 1.4733 1.4792 1.4323 1.4258 1.4276 1.4261 1.3961 1.0972 1.4026 1.0921 1.4012 1.0964 1.4035 1.0922 1.428 1.4213 1.0941 1.0945 1.4142 1.4132 1.0929 1.0932 1.432 1.4301 1.4102 1.4121 1.4022 1.3975 1.0924 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 9 8 3 3 4 5 5 6 7 7 14 7 7 16 12 12 19 12 12 20 13 13 22 13 13 23 8 8 19 14 14 18 15 15 18 10 10 22 16 16 21 17 17 21 9 9 26 11 11 28 1 1 24 2 2 24 25 25 26 25 25 27 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 30 30 18 24 4 21 21 6 25 25 14 15 15 16 17 17 19 31 31 20 32 32 22 33 33 23 34 34 19 20 20 18 35 35 18 36 36 22 23 23 21 37 37 21 38 38 26 27 27 28 29 29 24 28 28 24 29 29 26 39 39 27 40 40 130.1497 114.9328 114.9174 114.5645 117.6644 123.9995 117.9712 118.0293 124.3443 117.8751 117.7806 117.4381 123.3514 119.1537 117.7267 123.1116 119.098 120.9041 119.2015 119.886 119.7496 120.6141 119.5698 120.8348 119.5723 119.5864 120.21 120.4203 119.2993 125.2073 115.4009 119.3905 119.8148 121.3435 118.8367 120.976 120.9141 118.1004 119.3187 119.4326 121.2448 119.0097 121.6515 119.3356 119.5861 121.2273 119.1788 126.0898 117.1333 116.3153 118.9184 118.8895 122.1921 121.1193 116.7259 122.1002 118.3809 118.4038 123.1919 118.5224 119.7678 121.7089 117.6667 120.1571 122.1761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 13 13 30 30 12 12 30 30 18 9 9 8 8 3 3 4 4 5 5 6 6 7 7 15 15 7 7 14 14 7 7 17 17 7 7 16 16 12 12 31 31 12 12 32 32 13 13 33 33 13 13 34 34 8 8 20 20 8 8 19 19 10 10 23 23 10 10 22 22 9 9 27 27 9 9 26 26 11 11 29 29 11 11 28 28 1 1 24 24 2 2 24 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 12 12 12 12 13 13 13 13 9 18 18 24 24 21 21 21 21 25 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 14 15 14 15 16 17 16 17 24 19 20 26 27 22 23 22 23 28 29 28 29 19 31 19 31 20 32 20 32 22 33 22 33 23 34 23 34 18 35 18 35 18 36 18 36 21 37 21 37 21 38 21 38 14 35 14 35 15 36 15 36 16 37 16 37 17 38 17 38 1 28 1 28 2 29 2 29 26 39 26 39 27 40 27 40 25 39 25 39 25 40 25 -161.6822 21.0863 18.4628 -158.7687 -160.0989 22.8341 19.7561 -157.311 -174.6588 1.0541 -179.3638 46.6842 -141.4348 -0.8906 178.3956 179.1396 -1.5743 -0.2062 179.8673 179.7549 -0.1716 -178.2703 2.7878 -0.9182 -179.8602 178.2777 1.2567 1.0912 -175.9298 -178.1295 2.8067 -0.9409 179.9953 178.1855 1.2582 1.1567 -175.7705 0.0021 -179.1693 178.9369 -0.2346 -0.3617 -179.2204 176.6907 -2.1681 -0.1825 -179.5302 178.8812 -0.4665 -0.2502 -179.2262 176.7114 -2.2646 -179.6965 -0.5044 0.7366 179.9288 179.8328 -1.2771 -0.559 178.3311 -179.6059 -0.2429 1.1213 -179.5157 179.8205 -1.1824 -0.9075 178.0896 -5.7946 171.4321 -177.7342 -0.5075 8.5766 -173.2116 -178.7382 -0.5264 179.469 -0.1953 -0.6071 179.7287 179.5591 -0.5313 -0.3649 179.5447 178.3954 -1.9472 1.0535 -179.2891 179.1598 -0.7478 0.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.12969999999973 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0.17961 -0.6870 5.5299 0.8061 5.6304 -292.2388 -171.8643 -180.4792 27.4096 11.2168 -2.9739 -77.3781 42.9964 34.3816 27.4096 11.2168 -2.9739 -5.6116 63.7443 8.0377 30.7310 347.3555 55.2363 40.7594 -6.3144 9.5724 -8.9596 -42831.9758 -2534.4872 -669.5760 1545.1726 534.1095 263.9048 59.2634 -80.4374 104.2053 -5886.9220 -5019.9085 -551.3679 8.8747 99.0476 26.2339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.12969999999973 AuxInfo=1/0/N:14,15,19,20,16,17,22,23,28,29,12,13,18,21,25,26,27,24,1,2,7,8,9,10,11,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1,29.1/rA:40ClClO1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;s7;s7;s12;s12;s13;s13;s8;s14s18;s15s18;s10;s16s21;s17s21;s9;s11;s1s24;s2s24;s25s26;s25s27;s7;s14;s15;s16;s17;s19;s20;s22;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.619227 0.000000 13.480590 14.366141 0.000000 12.744552 13.642708 2.285275 0.000000 5.274617 6.401147 18.468197 17.587539 0.000000 6.385647 5.314937 18.760684 17.884837 2.285390 0.000000 7.996521 8.315982 6.396976 6.420839 12.674047 12.775369 0.000000 3.047194 4.052528 11.458288 10.694646 7.112359 7.330245 5.664158 0.000000 3.230122 2.961828 12.437468 11.771390 6.442510 6.403038 6.377869 1.308913 0.000000 12.527655 13.390801 1.294260 1.293981 17.452595 17.735113 5.698722 10.459123 11.477251 0.000000 5.227822 5.250873 17.985061 17.116890 1.292086 1.292162 12.071231 6.532954 5.717476 16.965470 0.000000 6.668228 7.081425 7.557437 7.281021 11.290137 11.409906 1.406535 4.258336 5.008367 6.730069 10.690274 0.000000 8.954943 9.481764 5.031692 5.030495 13.754470 13.917260 1.408319 6.682465 7.528945 4.292065 13.187443 2.552675 0.000000 6.305301 6.012799 8.798117 8.611624 10.556945 10.502754 2.426169 3.778390 4.180727 8.024835 9.867301 1.432270 3.771040 0.000000 5.926046 7.102022 7.764422 7.150618 10.730594 11.036765 2.493248 3.708850 4.751678 6.801960 10.229056 1.425794 3.128141 2.464537 0.000000 10.115892 10.718112 4.174884 4.799605 14.985590 15.173929 2.427364 7.973006 8.771021 3.771602 14.435822 3.766227 1.427574 4.834568 4.444612 0.000000 9.053212 9.635095 4.807256 4.180369 13.809763 13.991470 2.492292 6.743463 7.721364 3.778547 13.257759 3.128923 1.426130 4.452760 3.166022 2.460073 0.000000 4.134429 4.809158 10.158886 9.527054 8.483894 8.644377 4.246409 1.420503 2.297168 9.202969 7.886650 2.841727 5.301148 2.443503 2.457565 6.575961 5.471074 0.000000 5.133705 4.784097 10.005935 9.632668 9.176956 9.114517 3.715929 2.529027 2.788118 9.155688 8.473380 2.460582 4.986986 1.396096 2.844350 6.139368 5.456921 1.427996 0.000000 4.648609 6.082747 9.113689 8.354802 9.365945 9.713775 3.755668 2.402085 3.570619 8.107974 8.880894 2.446428 4.518881 2.819827 1.402641 5.837702 4.467667 1.421307 2.459959 0.000000 11.246884 12.019614 2.373692 2.374178 16.151753 16.399234 4.225565 9.112737 10.091285 1.473295 15.640090 5.275951 2.818781 6.559098 5.441295 2.425956 2.434177 7.818749 7.709891 6.786183 0.000000 11.201476 11.921015 2.774334 3.651802 16.135690 16.364550 3.720945 9.097283 9.973983 2.492176 15.610436 4.985734 2.460078 6.145015 5.449661 1.401217 2.839718 7.730483 7.413495 6.849958 1.414178 0.000000 10.248606 10.956923 3.651492 2.777401 15.047813 15.273135 3.760582 8.038631 9.062772 2.492760 14.526125 4.520425 2.453112 5.847931 4.463339 2.826867 1.403462 6.812498 6.857402 5.722897 1.413170 2.463767 0.000000 2.832613 2.790712 13.749834 12.998688 5.049370 5.050769 7.766908 2.328754 1.411976 12.762081 4.315905 6.386071 8.891220 5.588654 6.011937 10.144049 9.020065 3.602549 4.195231 4.729587 11.400529 11.328296 10.331936 0.000000 4.065686 4.072181 16.529158 15.693869 2.375863 2.374753 10.595047 5.071270 4.239391 15.518226 1.479202 9.213991 11.713552 8.396482 8.773288 12.963295 11.799221 6.413765 7.001797 7.437495 14.182174 14.140758 13.080021 2.836706 0.000000 1.813514 4.103312 14.333484 13.553890 4.168140 4.791490 8.522950 3.006718 2.535012 13.345923 3.767818 7.137834 9.590680 6.495011 6.581837 10.819547 9.690294 4.346892 5.145084 5.241245 12.018042 11.969240 10.956581 1.431982 2.417246 0.000000 4.129214 1.811188 14.738982 13.970186 4.779631 4.161349 8.686420 3.522817 2.425030 13.743973 3.757600 7.341675 9.842657 6.403031 7.105447 11.099943 9.970781 4.674657 5.027078 5.881700 12.376405 12.300910 11.291098 1.430120 2.404125 2.431364 0.000000 2.746281 4.623729 15.720913 14.902310 2.766769 3.645428 9.920002 4.380477 3.800808 14.722853 2.488791 8.535663 10.992240 7.855077 7.975185 12.220679 11.074002 5.738106 6.489757 6.622947 13.406096 13.369991 12.328268 2.480045 1.410195 1.402167 2.812679 0.000000 4.644272 2.764337 16.092065 15.280041 3.647692 2.765259 10.062215 4.754969 3.731759 15.084122 2.490061 8.708705 11.213581 7.779655 8.416382 12.471810 11.318861 5.993850 6.397577 7.145428 13.728136 13.669319 12.624822 2.487288 1.412115 2.832321 1.397525 2.470738 0.000000 8.438403 8.494482 6.697425 7.017358 13.003989 13.034990 1.023204 6.144078 6.693609 6.163513 12.369622 2.058802 2.060225 2.545293 3.348570 2.553175 3.345111 4.733916 3.928339 4.486917 4.716661 3.939544 4.492181 8.094131 10.900692 8.896807 8.947710 10.275729 10.321486 0.000000 7.159089 6.341045 8.903853 8.939431 11.190196 11.001527 2.632334 4.684033 4.868178 8.243639 10.443854 2.188331 4.001265 1.097241 3.455461 4.836956 4.893772 3.440134 2.163237 3.916978 6.779769 6.192432 6.236637 6.252488 8.993807 7.235349 6.921729 8.550839 8.286056 2.327432 0.000000 6.513306 8.091607 7.036587 6.306537 11.444191 11.867553 2.765322 4.563138 5.701016 6.033354 11.014129 2.193507 2.896697 3.460336 1.092092 4.150732 2.632263 3.441474 3.935237 2.161461 4.759673 4.940917 3.749237 6.889248 9.581999 7.338643 8.028359 8.710674 9.304050 3.730091 4.366083 0.000000 10.267790 10.821508 4.832275 5.770679 15.097958 15.271481 2.640768 8.207843 8.895020 4.653467 14.543383 4.002949 2.187495 4.841288 4.892197 1.096446 3.453457 6.800114 6.190157 6.230516 3.421271 2.163957 3.923277 10.276097 13.077423 10.957393 11.213673 12.347512 12.579204 2.347135 4.654375 4.764529 0.000000 8.375328 8.840602 5.768183 4.826516 12.994841 13.142984 2.758820 5.975116 6.986929 4.649851 12.427144 2.896065 2.191790 4.157243 2.635779 3.454429 1.092153 4.792296 4.949893 3.759807 3.420692 3.930572 2.159333 8.239883 10.981037 8.926823 9.162428 10.289899 10.491807 3.718718 4.763264 2.175682 4.363159 0.000000 5.203002 4.053883 10.955275 10.643055 8.730152 8.490802 4.600902 2.782050 2.500834 10.138358 7.943578 3.460414 5.926812 2.176069 3.938223 7.008374 6.463722 2.177934 1.094117 3.444653 8.683951 8.319955 7.865819 3.818127 6.501503 4.904926 4.434434 6.153184 5.784428 4.641082 2.512008 5.029007 6.958222 5.966854 0.000000 4.301012 6.426937 9.496550 8.547076 9.061910 9.580645 4.663073 2.566022 3.866589 8.434987 8.680319 3.446817 5.232952 3.913762 2.177783 6.545352 4.962974 2.164136 3.440761 1.094498 7.211372 7.429238 6.076017 4.783001 7.292371 5.064495 6.001122 6.382277 7.154980 5.464200 5.010991 2.504149 7.024935 4.183257 4.331370 0.000000 12.117638 12.874824 2.430413 3.976150 17.086367 17.330042 4.608534 10.082909 10.929186 2.691579 16.571063 5.927383 3.460294 7.015678 6.457448 2.182900 3.932283 8.704791 8.320794 7.858382 2.169967 1.092905 3.444725 12.290700 15.102034 12.919718 13.265642 14.319754 14.635086 4.657399 6.962888 5.959109 2.516191 5.022940 9.188412 8.448355 0.000000 10.542691 11.268518 3.974632 2.432361 15.249946 15.484862 4.666035 8.359575 9.436244 2.690370 14.742703 5.233880 3.452690 6.555411 4.958730 3.919549 2.180739 7.237854 7.438043 6.078204 2.167603 3.443874 1.093200 10.641450 13.322128 11.237944 11.583368 12.577912 12.884315 5.466111 7.030762 4.171537 5.015982 2.505023 8.457572 6.275492 4.330197 0.000000 2.876319 5.715778 16.244059 15.414407 2.424994 3.972715 10.585589 5.127837 4.708952 15.252538 2.690249 9.213599 11.616557 8.621716 8.566145 12.820596 11.682700 6.462384 7.292747 7.216497 13.964454 13.941538 12.900181 3.475973 2.170624 2.183924 3.904769 1.092386 3.451068 10.964790 9.353555 9.222415 12.949588 10.917410 7.028028 6.869375 14.877693 13.132727 0.000000 5.735498 2.918294 16.863823 16.042956 3.980737 2.430926 10.814183 5.678634 4.607455 15.853415 2.698247 9.489032 11.976930 8.497095 9.272326 13.233700 12.081076 6.853182 7.144726 8.038637 14.496999 14.436886 13.387240 3.482303 2.176142 3.923990 2.184174 3.453071 1.091920 11.036352 8.922341 10.183480 13.331642 11.242484 6.452259 8.090518 15.402111 13.636419 4.340418 0.000000 0.4760664 0.0353631 0.0342165 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= 290 290 290 290 290 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 107593 LenC2= 13846 LenP2D= 42356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.84D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 288 288 288 288 288 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2184.64252435369 -2184.30873080498 0.333793548716 -2182.71511265735 1.593618147631 -2185.08907689114 -2.373964233794 -2185.19351523077 -0.104438339626 -2185.23657600788 -0.043060777114 -2185.26040769962 -0.023831691743 -2185.26689661819 -0.006488918566 -2185.27122181713 -0.004325198945 -2185.27172479354 -0.000502976410 -2185.27174983983 -0.000025046284 -2185.27176412727 -0.000014287445 -2185.27177975761 -0.000015630338 -2185.27174507126 0.000034686345 -2185.27174907916 -0.000004007899 -2185.27174391248 0.000005166680 -2185.27175029513 -0.000006382645 -2185.27175301948 -0.000002724349 -2185.27175310945 -0.000000089972 -2185.27175312125 -0.000000011802 -2185.27175312233 -0.000000001079 -2185.27175312277 -0.000000000442 -2185.27175312289 -0.000000000116 -2185.27175312 23 2.179189203892e+03 -1.050397876532e+04 3.456566359849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 939524096 MDV= 939303331 LenX= 939303331 LenY= 939195306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70274940e-01 2.17563911e+00 3.17141065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013334262 0.032476077 -0.014013937 0.026063783 -0.024744613 0.011687543 0.044996937 0.020807230 0.023426217 -0.012430121 -0.044728837 -0.028487629 -0.025994550 0.039873783 -0.018184620 -0.007080846 -0.046036726 0.020432372 0.011959716 0.019117231 0.001131683 0.004809435 0.015676019 0.032804952 -0.011216892 -0.017697074 -0.034087328 -0.003513745 0.002181589 0.000791115 -0.005852159 -0.001192145 0.000546963 0.024353529 -0.010009998 -0.006194041 -0.035240186 0.007779724 0.004678195 -0.005074818 0.011522536 -0.002672212 -0.005120540 -0.014705289 0.006152258 0.014688161 0.006243394 0.003533731 0.000689165 -0.019339218 -0.007813719 0.027332146 0.009266602 0.006220659 -0.002474797 0.012513452 -0.001542403 0.002594846 -0.009905363 0.005772705 -0.012171781 0.009058609 0.002657040 0.005268809 0.017378003 0.008428942 -0.015949039 -0.007546551 -0.007982736 -0.007617878 -0.004149277 -0.005474282 0.031300977 0.005815956 -0.002323553 -0.021379384 -0.023103490 0.007833997 -0.029106172 0.011770062 -0.007972097 -0.005776141 0.014404210 -0.007415299 0.000711127 -0.015837324 0.006162680 0.002088072 0.006364094 0.002030244 0.002663613 0.004340787 -0.003399875 0.005274455 -0.001802429 0.000550154 -0.000508511 0.004402904 0.003569999 -0.005212575 0.001166611 -0.000728671 -0.004729717 0.002664603 -0.001354296 -0.003236260 -0.004132681 0.002111694 0.005894058 -0.003920214 -0.000249267 0.005339745 -0.004259294 -0.001763802 -0.005123742 0.000397438 -0.000002817 -0.004552981 -0.002110389 0.001139438 0.046036726 0.015033844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2185.33057280406 -2185.33064503309 -0.000072229032 -2185.33064570962 -0.000000676525 -2185.33079148286 -0.000145773243 -2185.33078734585 0.000004137011 -2185.33078516151 0.000002184337 -2185.33079303044 -0.000007868921 -2185.33079791655 -0.000004886119 -2185.33079864643 -0.000000729878 -2185.33079864808 -0.000000001652 -2185.33079864854 -0.000000000456 -2185.33079864882 -0.000000000285 -2185.33079864882 0.000000000004 -2185.33079865 13 2.177081799666e+03 -1.035410927143e+04 3.383395117305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 939524096 MDV= 939303331 LenX= 939303331 LenY= 939195306 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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0.568678 0.572973 0.577276 0.584207 0.588681 0.591318 0.603023 0.612211 0.620112 0.625950 0.630863 0.633973 0.644739 0.656257 0.662800 0.669211 0.670469 0.679752 0.682013 0.690763 0.706135 0.714890 0.719555 0.727992 0.730050 0.747673 0.756301 0.792772 0.804475 0.806679 0.815461 0.851593 0.857274 0.873255 0.876385 0.880560 0.891985 0.897233 0.903647 0.919446 0.923109 0.929602 0.933037 0.942111 0.961649 0.966715 0.979096 1.005940 1.009282 1.025970 1.034722 1.040071 1.043050 1.064954 1.109856 1.123870 1.147607 1.159602 1.178298 1.210531 1.241282 1.250241 1.299045 1.324301 1.331435 1.347870 1.363507 1.419306 1.433854 1.447104 1.476414 1.510542 1.537504 1.539292 1.738940 1.743086 5.855933 5.858577 5.881418 5.892805 5.896662 5.915932 8.776216 8.839495 22.203725 22.226819 22.272302 22.497404 22.502632 22.510875 22.524041 22.527175 22.530193 22.578165 22.585465 22.608952 22.652201 22.660773 22.677462 22.728242 22.732675 22.733652 31.331494 31.339826 31.437452 31.487630 31.544088 41.439438 41.445040 41.549201 41.551494 217.674259 217.751095 137.016885 137.016843 29.116435 29.117153 29.116755 29.117114 22.046825 22.046856 22.044962 22.045753 22.045200 15.956032 15.957016 15.955166 15.957033 15.953816 15.954556 15.954507 15.954318 15.953248 15.953332 15.954329 15.954304 15.954542 15.954347 15.954334 15.954232 15.954403 15.954404 21.398434 21.398312 20.478879 20.478649 20.497787 20.497618 20.498485 20.498511 2.493756 2.489812 2.090084 2.815289 2.814253 1.871844 1.773302 1.579468 2.194882 1.951939 2.167802 2.184677 1.980584 1.715269 1.893797 1.682905 2.156788 1.918122 1.941071 1.904240 1.584458 1.653987 1.803580 1.895852 1.690780 1.882871 1.346314 1.290584 1.709878 2.096255 2.369046 1.696103 1.689118 1.685463 1.767563 1.544715 2.343963 1.410493 1.746469 1.605708 1.815688 1.295632 1.756119 1.596901 1.293843 1.481426 1.430999 1.490618 1.347281 1.628201 1.602789 1.360915 1.654487 1.413744 1.490425 1.703866 1.392600 1.892110 2.356619 2.370598 1.659620 1.408126 2.443627 1.169906 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74385 1.22399 0.97497 1.00965 1.09618 0.92172 1.79807 1.79995 1.78911 0.22733 0.22776 0.22839 0.86729 0.88519 0.74977 0.84012 0.91050 0.69626 0.74385 1.22400 0.97489 1.00987 1.09479 0.92467 1.80057 1.80094 1.78563 0.22721 0.22772 0.22862 0.89860 0.89738 0.70600 0.89260 0.93350 0.62606 1.13276 0.85883 0.99078 0.93062 1.05329 1.13436 1.09806 0.28657 0.34349 0.38656 1.13276 0.85883 0.99094 0.93033 1.36326 0.89950 1.02290 0.45332 0.21589 0.34582 1.13277 0.85881 0.99221 0.92954 1.30326 1.04721 0.93354 0.41611 0.36384 0.22481 1.13277 0.85881 0.99219 0.92965 1.22224 1.02663 1.03513 0.37238 0.35311 0.27937 1.15907 0.83117 0.81565 0.76865 0.96210 1.07049 1.09660 0.11179 0.32346 0.35761 1.16003 0.82989 0.91251 0.85033 0.91417 0.87422 1.03175 0.02107 0.26372 0.19253 1.15985 0.83012 0.89468 0.82878 0.90590 0.90404 1.05935 0.01638 0.28897 0.21870 1.15966 0.83047 0.89360 0.64557 0.99142 0.95246 0.96687 0.15687 0.10245 0.27932 1.15965 0.83048 0.89393 0.64419 1.00010 0.96514 0.94606 0.17731 0.28787 0.07696 1.17442 0.81409 0.76967 0.32540 0.83057 0.82484 0.90538 -0.07429 0.10474 -0.15366 1.17441 0.81410 0.76917 0.32312 0.84679 0.91212 0.80512 -0.08403 -0.18991 0.13969 1.17434 0.81408 0.74716 0.56858 0.91580 0.82689 0.88579 0.08606 0.24038 0.15757 1.17431 0.81411 0.74881 0.53841 0.93657 0.82474 0.87636 0.12054 0.21023 0.11575 1.17433 0.81410 0.74677 0.56804 0.90349 0.90941 0.81754 0.06210 0.16983 0.25077 1.17432 0.81409 0.74917 0.54843 0.93978 0.88400 0.81015 0.13909 0.07501 0.21622 1.17436 0.81405 0.76857 0.36229 0.85156 0.83907 0.90093 -0.01572 0.15317 0.01203 1.17439 0.81404 0.75736 0.54537 0.94203 0.77777 0.88770 0.05254 0.17018 0.12731 1.17443 0.81399 0.75848 0.57335 0.91918 0.77819 0.90131 0.04718 0.20561 0.16783 1.17436 0.81404 0.76591 0.35840 0.80946 0.91938 0.85500 -0.09015 -0.15434 0.15951 1.17439 0.81405 0.75718 0.55509 0.95192 0.89591 0.76372 0.13752 0.10907 0.18345 1.17439 0.81402 0.75589 0.57236 0.90269 0.93805 0.77036 0.07351 0.15944 0.20689 1.17434 0.81391 0.76707 0.30753 0.87439 0.81936 0.89336 0.00286 0.14406 -0.27842 1.17438 0.81401 0.76914 0.35488 0.78039 0.85764 0.93948 -0.06678 0.18012 -0.24377 1.17445 0.81393 0.74089 0.70648 0.89477 0.83375 0.81429 0.05049 0.22370 -0.05619 1.17446 0.81386 0.74051 0.74384 0.92282 0.83434 0.78632 0.05019 0.22953 -0.03626 1.17435 0.81402 0.75400 0.55050 0.90296 0.78045 0.94400 0.10315 0.19651 0.17448 1.17434 0.81403 0.75325 0.54836 0.91961 0.78618 0.92514 0.13289 0.19676 0.15242 0.49510 0.18881 0.51336 0.25120 0.51410 0.21129 0.51309 0.24513 0.51349 0.20807 0.50771 0.20578 0.50991 0.22415 0.50585 0.20295 0.50582 0.20365 0.50052 0.18490 0.50069 0.18380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.009899 0.003107 -0.215314 -0.213559 -0.202106 -0.202287 -0.496599 -0.050227 -0.106767 0.021309 0.018311 0.478834 0.489415 -0.416652 -0.359832 -0.416385 -0.350260 0.139694 -0.248688 -0.339533 0.388440 -0.342297 -0.367592 0.481517 0.440501 -0.196569 -0.259611 -0.394403 -0.402978 0.316088 0.235440 0.274608 0.241776 0.278443 0.286510 0.265939 0.291200 0.290536 0.314578 0.315512 0.00000 1.26840315e+00 1.47001537e+00 -1.23071759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2240 3.7364 -3.1282 5.8430 -308.0782 -173.3941 -178.4742 17.9820 -14.5102 -5.7826 -88.0960 46.5881 41.5079 17.9820 -14.5102 -5.7826 47.6525 -23.6055 -53.5092 67.7687 186.6769 -228.9046 58.0596 -0.4453 -34.3995 -0.2946 -50318.4171 -884.0679 -1920.0097 824.9654 -1492.1755 -5.9866 -48.4051 -443.7175 -28.0225 -5769.0290 -6270.9504 -464.9790 88.7589 -252.8306 15.9676 0 -2185.3307986 9.063E-9 2.696E-5 -65.4972116,34.6370773,30.8601343,13.3691603,-10.7879893,-4.299192 C01 [X(C18H11Cl2N5O4)] 1.2684031 1.4700154 -1.2307176 @ -0.000043869 -0.000011218 -0.000013826 -0.000007558 0.000000916 0.000014812 -0.000015989 -0.000007064 -0.000003111 -0.000007866 0.000011122 -0.000006989 -0.000016128 0.000028278 0.000020533 -0.000019385 0.000012219 -0.000034190 -0.000025917 -0.000034038 -0.000029925 -0.000083102 0.000063237 -0.000074964 0.000053347 -0.000035727 0.000094565 0.000054523 -0.000013156 0.000028049 0.000047101 -0.000055283 0.000012348 0.000022481 -0.000016023 0.000041016 0.000049297 0.000055219 0.000035319 -0.000029061 0.000008726 -0.000019122 0.000016341 0.000004891 -0.000000388 -0.000050506 0.000001926 -0.000015583 0.000000250 -0.000011081 -0.000005536 -0.000013282 -0.000012552 -0.000036182 0.000027784 0.000016660 0.000003815 -0.000009847 -0.000001304 -0.000001626 -0.000024086 0.000038119 -0.000023605 0.000029783 -0.000032261 0.000020018 -0.000009335 -0.000016692 0.000006613 0.000006491 -0.000035334 0.000000566 -0.000028836 0.000019846 0.000024665 0.000081676 0.000014889 0.000052010 -0.000001053 -0.000009106 -0.000049805 -0.000011771 0.000013807 -0.000029348 0.000021777 -0.000003492 -0.000010757 -0.000001842 0.000004433 -0.000004941 -0.000001323 -0.000001793 -0.000001034 -0.000002288 -0.000009071 -0.000000157 0.000009999 -0.000002115 0.000001189 -0.000005844 0.000002534 -0.000002084 -0.000002866 -0.000000204 -0.000001647 -0.000000633 0.000002156 0.000004399 -0.000001468 0.000004870 0.000000454 0.000000507 0.000000276 0.000003165 -0.000004983 0.000002521 0.000002854 -0.000002520 0.000000869 -0.000001571 421.12969999999973 AuxInfo=1/0/N:14,15,19,20,16,17,22,23,28,29,12,13,18,21,25,26,27,24,1,2,7,8,9,10,11,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1,29.1/rA:40ClClO1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;s7;s7;s12;s12;s13;s13;s8;s14s18;s15s18;s10;s16s21;s17s21;s9;s11;s1s24;s2s24;s25s26;s25s27;s7;s14;s15;s16;s17;s19;s20;s22;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000166359 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H11Cl2N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 421.12969999999973 0 1 AuxInfo=1/0/N:14,15,19,20,16,17,22,23,28,29,12,13,18,21,25,26,27,24,1,2,7,8,9,10,11,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1,29.1/rA:40ClClO1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;s7;s7;s12;s12;s13;s13;s8;s14s18;s15s18;s10;s16s21;s17s21;s9;s11;s1s24;s2s24;s25s26;s25s27;s7;s14;s15;s16;s17;s19;s20;s22;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5706.inp" -scrdir="/scratch/" chk=000166359-Freq.chk nprocshared=4 mem=7GB #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 000166359 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 35 35 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000029 0.040786 0.010028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2608.3016015956 328 764 328 110 110 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.12969999999973 AuxInfo=1/0/N:14,15,19,20,16,17,22,23,28,29,12,13,18,21,25,26,27,24,1,2,7,8,9,10,11,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1,29.1/rA:40ClClO1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;s7;s7;s12;s12;s13;s13;s8;s14s18;s15s18;s10;s16s21;s17s21;s9;s11;s1s24;s2s24;s25s26;s25s27;s7;s14;s15;s16;s17;s19;s20;s22;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.619227 0.000000 13.480590 14.366140 0.000000 12.744552 13.642708 2.285275 0.000000 5.274618 6.401147 18.468197 17.587539 0.000000 6.385646 5.314937 18.760684 17.884837 2.285390 0.000000 7.996520 8.315982 6.396976 6.420839 12.674047 12.775369 0.000000 3.047193 4.052528 11.458288 10.694646 7.112359 7.330244 5.664158 0.000000 3.230122 2.961827 12.437469 11.771391 6.442510 6.403037 6.377869 1.308914 0.000000 12.527655 13.390800 1.294260 1.293980 17.452595 17.735113 5.698722 10.459124 11.477251 0.000000 5.227822 5.250873 17.985061 17.116891 1.292087 1.292161 12.071231 6.532954 5.717476 16.965470 0.000000 6.668227 7.081424 7.557437 7.281020 11.290137 11.409905 1.406535 4.258337 5.008368 6.730069 10.690275 0.000000 8.954943 9.481764 5.031692 5.030494 13.754471 13.917259 1.408319 6.682466 7.528946 4.292064 13.187444 2.552675 0.000000 6.305301 6.012798 8.798117 8.611624 10.556946 10.502754 2.426169 3.778391 4.180727 8.024835 9.867302 1.432270 3.771040 0.000000 5.926046 7.102022 7.764422 7.150618 10.730595 11.036765 2.493248 3.708851 4.751679 6.801960 10.229056 1.425794 3.128142 2.464537 0.000000 10.115891 10.718111 4.174885 4.799605 14.985590 15.173928 2.427364 7.973006 8.771021 3.771603 14.435822 3.766226 1.427574 4.834568 4.444611 0.000000 9.053211 9.635094 4.807257 4.180369 13.809764 13.991469 2.492292 6.743463 7.721365 3.778547 13.257759 3.128923 1.426130 4.452760 3.166022 2.460073 0.000000 4.134428 4.809158 10.158886 9.527054 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11.291098 1.430119 2.404125 2.431363 0.000000 2.746281 4.623729 15.720913 14.902309 2.766770 3.645428 9.920002 4.380476 3.800808 14.722852 2.488791 8.535663 10.992241 7.855077 7.975185 12.220678 11.074001 5.738106 6.489757 6.622947 13.406095 13.369990 12.328268 2.480045 1.410195 1.402166 2.812679 0.000000 4.644272 2.764337 16.092065 15.280042 3.647693 2.765259 10.062215 4.754969 3.731758 15.084122 2.490061 8.708706 11.213582 7.779655 8.416383 12.471809 11.318861 5.993850 6.397577 7.145429 13.728136 13.669319 12.624823 2.487288 1.412116 2.832321 1.397526 2.470739 0.000000 8.438403 8.494482 6.697425 7.017359 13.003989 13.034990 1.023204 6.144079 6.693610 6.163513 12.369623 2.058803 2.060225 2.545293 3.348570 2.553174 3.345111 4.733917 3.928340 4.486917 4.716660 3.939543 4.492181 8.094131 10.900693 8.896808 8.947710 10.275729 10.321487 0.000000 7.159088 6.341044 8.903853 8.939431 11.190196 11.001526 2.632334 4.684033 4.868178 8.243639 10.443854 2.188331 4.001266 1.097241 3.455461 4.836956 4.893772 3.440134 2.163236 3.916978 6.779769 6.192431 6.236637 6.252487 8.993806 7.235349 6.921728 8.550838 8.286056 2.327432 0.000000 6.513306 8.091606 7.036586 6.306537 11.444192 11.867553 2.765321 4.563138 5.701016 6.033354 11.014130 2.193506 2.896696 3.460336 1.092093 4.150732 2.632262 3.441474 3.935238 2.161461 4.759672 4.940917 3.749236 6.889249 9.581999 7.338644 8.028359 8.710674 9.304051 3.730091 4.366083 0.000000 10.267790 10.821508 4.832275 5.770679 15.097958 15.271481 2.640768 8.207844 8.895021 4.653467 14.543384 4.002949 2.187495 4.841288 4.892197 1.096445 3.453457 6.800114 6.190158 6.230516 3.421270 2.163956 3.923277 10.276098 13.077424 10.957394 11.213673 12.347512 12.579205 2.347136 4.654376 4.764529 0.000000 8.375327 8.840602 5.768183 4.826516 12.994841 13.142984 2.758820 5.975117 6.986929 4.649851 12.427144 2.896065 2.191789 4.157242 2.635779 3.454429 1.092152 4.792296 4.949893 3.759806 3.420691 3.930571 2.159333 8.239883 10.981037 8.926824 9.162428 10.289899 10.491807 3.718718 4.763264 2.175681 4.363159 0.000000 5.203001 4.053883 10.955275 10.643054 8.730152 8.490802 4.600902 2.782050 2.500834 10.138358 7.943578 3.460414 5.926812 2.176070 3.938223 7.008374 6.463722 2.177935 1.094117 3.444652 8.683950 8.319955 7.865820 3.818127 6.501503 4.904926 4.434433 6.153184 5.784428 4.641082 2.512008 5.029007 6.958222 5.966853 0.000000 4.301011 6.426937 9.496550 8.547076 9.061911 9.580645 4.663073 2.566022 3.866590 8.434987 8.680319 3.446816 5.232952 3.913761 2.177783 6.545351 4.962973 2.164135 3.440761 1.094498 7.211372 7.429237 6.076017 4.783001 7.292371 5.064496 6.001122 6.382277 7.154981 5.464200 5.010990 2.504150 7.024935 4.183257 4.331370 0.000000 12.117638 12.874824 2.430414 3.976150 17.086367 17.330043 4.608534 10.082910 10.929187 2.691579 16.571064 5.927383 3.460295 7.015678 6.457449 2.182901 3.932284 8.704791 8.320794 7.858382 2.169967 1.092906 3.444725 12.290701 15.102034 12.919718 13.265642 14.319754 14.635087 4.657399 6.962889 5.959109 2.516191 5.022940 9.188412 8.448355 0.000000 10.542690 11.268517 3.974632 2.432361 15.249947 15.484861 4.666035 8.359575 9.436244 2.690370 14.742703 5.233880 3.452689 6.555411 4.958731 3.919549 2.180739 7.237854 7.438044 6.078204 2.167603 3.443874 1.093200 10.641451 13.322128 11.237944 11.583367 12.577912 12.884315 5.466111 7.030762 4.171536 5.015982 2.505024 8.457572 6.275492 4.330198 0.000000 2.876319 5.715778 16.244059 15.414407 2.424994 3.972714 10.585589 5.127836 4.708952 15.252538 2.690250 9.213600 11.616558 8.621717 8.566145 12.820596 11.682700 6.462384 7.292747 7.216498 13.964454 13.941538 12.900181 3.475973 2.170624 2.183924 3.904770 1.092387 3.451069 10.964790 9.353555 9.222416 12.949589 10.917410 7.028028 6.869375 14.877693 13.132728 0.000000 5.735498 2.918294 16.863823 16.042956 3.980737 2.430926 10.814183 5.678634 4.607455 15.853415 2.698247 9.489032 11.976930 8.497095 9.272326 13.233699 12.081076 6.853182 7.144725 8.038637 14.496999 14.436886 13.387240 3.482303 2.176143 3.923990 2.184174 3.453071 1.091920 11.036353 8.922341 10.183480 13.331643 11.242484 6.452259 8.090519 15.402111 13.636419 4.340419 0.000000 C18H11Cl2N5O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 421.12969999999973 AuxInfo=1/0/N:14,15,19,20,16,17,22,23,28,29,12,13,18,21,25,26,27,24,1,2,7,8,9,10,11,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(19,20)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2,26.1,27.1,28.1,29.1/rA:40ClClO1O1O1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s8;s3s4;s5s6;s7;s7;s12;s12;s13;s13;s8;s14s18;s15s18;s10;s16s21;s17s21;s9;s11;s1s24;s2s24;s25s26;s25s27;s7;s14;s15;s16;s17;s19;s20;s22;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4760665 0.0353631 0.0342165 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= 107593 LenC2= 13846 LenP2D= 42356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.84D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 288 288 288 288 288 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2184.69517838768 -2184.91504143961 -0.219863051931 -2185.05761163538 -0.142570195769 -2174.13415111340 10.923460521984 -2182.51685703277 -8.382705919377 -2183.12032404368 -0.603467010908 -2185.15939596365 -2.039071919963 -2185.13339933806 0.025996625584 -2185.29576923453 -0.162369896465 -2185.27229717558 0.023472058949 -2185.32067787436 -0.048380698781 -2185.33042027436 -0.009742399998 -2185.33020080150 0.000219472859 -2185.33064159739 -0.000440795888 -2185.33068271387 -0.000041116485 -2185.33068633066 -0.000003616789 -2185.33076536073 -0.000079030066 -2185.33077011495 -0.000004754225 -2185.33075566403 0.000014450925 -2185.33077117049 -0.000015506461 -2185.33077333888 -0.000002168391 -2185.33077343197 -0.000000093089 -2185.33077343734 -0.000000005370 -2185.33077343745 -0.000000000114 -2185.33077343760 -0.000000000147 -2185.33077343760 -0.000000000003 -2185.33077344 26 2.177081974178e+03 -1.035410987631e+04 3.383395527103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345850 IEndB= 345850 NGot= 939524096 MDV= 939302799 LenX= 939302799 LenY= 939194774 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523364 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= 550000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 6.21D+03 5.81D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 8.13D+02 6.87D+00. 120 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 2.98D+00 2.01D-01. 120 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 6.26D-03 1.20D-02. 117 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 2.78D-06 1.87D-04. 43 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 5.21D-10 3.42D-06. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 8.75D-14 5.35D-08. 1 vectors produced by pass 7 Test12= 2.40D-14 1.00D-09 XBig12= 3.92D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 644 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 453.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 965.009 3.542 224.366 15.836 -16.284 171.900 1893.511 19.778 532.909 72.760 -57.851 395.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5280.400S 2017-09-10T11:21:17.000+02:00 -100.73014 -100.72992 -18.80920 -18.80918 -18.80311 -18.80306 -14.22081 -14.21485 -14.08804 -14.07877 -14.07235 -10.00857 -10.00706 -10.00618 -10.00535 -9.99743 -9.99634 -9.98594 -9.96853 -9.95972 -9.95932 -9.95689 -9.95623 -9.95561 -9.95304 -9.95271 -9.94974 -9.94866 -9.94824 -9.20892 -9.20879 -7.03508 -7.03506 -7.02101 -7.02086 -7.02015 -7.01988 -1.11842 -1.11164 -0.97931 -0.96345 -0.95629 -0.92967 -0.86412 -0.83502 -0.82001 -0.81902 -0.79883 -0.77453 -0.75400 -0.73110 -0.72711 -0.72249 -0.70556 -0.69345 -0.66087 -0.63123 -0.61114 -0.59678 -0.58826 -0.57623 -0.56445 -0.54760 -0.53127 -0.52820 -0.51292 -0.49944 -0.49613 -0.48756 -0.47868 -0.47291 -0.46366 -0.45233 -0.44388 -0.44220 -0.43642 -0.43368 -0.43089 -0.42568 -0.42376 -0.42281 -0.41970 -0.41194 -0.40513 -0.39810 -0.39008 -0.38917 -0.37179 -0.36191 -0.35736 -0.35198 -0.34236 -0.34052 -0.32378 -0.30678 -0.29950 -0.28843 -0.28097 -0.27872 -0.27714 -0.27223 -0.26901 -0.26611 -0.26109 -0.26085 -0.25198 -0.24772 -0.24217 -0.22092 -0.20666 -0.15904 -0.14337 -0.13158 -0.08460 -0.08332 -0.07957 -0.06882 -0.06222 -0.05360 -0.03201 -0.01648 0.01429 0.04395 0.05736 0.05828 0.05939 0.06169 0.07080 0.08111 0.10652 0.10938 0.11444 0.11897 0.11991 0.12293 0.13067 0.13410 0.13747 0.13908 0.14280 0.14595 0.15515 0.16562 0.17250 0.17786 0.17888 0.18350 0.19674 0.20840 0.21128 0.22365 0.22713 0.23611 0.23738 0.24419 0.24621 0.25249 0.25958 0.27210 0.27451 0.28147 0.28810 0.29264 0.29408 0.29835 0.29970 0.30319 0.30398 0.30650 0.30992 0.31401 0.32486 0.32561 0.32647 0.33197 0.33526 0.33940 0.34643 0.35325 0.35567 0.35699 0.35982 0.36704 0.37034 0.37263 0.37351 0.37619 0.38305 0.38732 0.39068 0.39639 0.40169 0.40334 0.40578 0.41417 0.42216 0.43093 0.43817 0.44592 0.45414 0.45843 0.46548 0.47552 0.48049 0.49637 0.50603 0.50715 0.51542 0.52198 0.52732 0.53613 0.53730 0.54702 0.55494 0.55990 0.56868 0.57297 0.57728 0.58421 0.58867 0.59133 0.60302 0.61221 0.62013 0.62597 0.63085 0.63398 0.64475 0.65626 0.66281 0.66920 0.67048 0.67976 0.68202 0.69077 0.70614 0.71489 0.71955 0.72799 0.73004 0.74768 0.75632 0.79278 0.80447 0.80669 0.81546 0.85160 0.85727 0.87326 0.87639 0.88056 0.89199 0.89723 0.90365 0.91945 0.92308 0.92960 0.93304 0.94212 0.96165 0.96672 0.97911 1.00598 1.00932 1.02598 1.03471 1.04006 1.04304 1.06497 1.10986 1.12388 1.14761 1.15961 1.17829 1.21054 1.24129 1.25024 1.29905 1.32429 1.33144 1.34788 1.36351 1.41930 1.43385 1.44709 1.47642 1.51055 1.53750 1.53929 1.73894 1.74309 5.85594 5.85855 5.88142 5.89281 5.89665 5.91591 8.77622 8.83949 22.20373 22.22682 22.27230 22.49741 22.50263 22.51088 22.52404 22.52718 22.53019 22.57817 22.58546 22.60895 22.65220 22.66078 22.67746 22.72825 22.73268 22.73365 31.33150 31.33983 31.43746 31.48763 31.54409 41.43944 41.44504 41.54920 41.55150 217.67426 217.75110 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O O O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.009970 0.003127 -0.215318 -0.213571 -0.202111 -0.202291 -0.496570 -0.050211 -0.106760 0.021299 0.018311 0.478790 0.489448 -0.416633 -0.359894 -0.416444 -0.350251 0.139629 -0.248657 -0.339550 0.388517 -0.342344 -0.367633 0.481524 0.440521 -0.196672 -0.259614 -0.394320 -0.403037 0.316088 0.235454 0.274634 0.241800 0.278456 0.286518 0.265955 0.291219 0.290541 0.314557 0.315522 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 27 28 29 Cl Cl O O O O N N N N N C C C C C C C C C C C C C C C C C C 0.009970 0.003127 -0.215318 -0.213571 -0.202111 -0.202291 -0.180482 -0.050211 -0.106760 0.021299 0.018311 0.478790 0.489448 -0.181179 -0.085260 -0.174644 -0.071795 0.139629 0.037861 -0.073595 0.388517 -0.051125 -0.077092 0.481524 0.440521 -0.196672 -0.259614 -0.079763 -0.087515 0.00000 -1.24169680e+00 1.20712669e+00 -1.51183247e+00 9.65009260e+02 3.54238451e+00 2.24366434e+02 1.58355096e+01 -1.62841875e+01 1.71900460e+02 -2.9992 0.0007 0.0019 0.0021 1.0583 4.4319 11.6908 17.7898 18.1503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6098 17.7794 18.1080 34.9478 39.4438 58.0276 59.9877 74.4480 89.2623 106.4340 119.3674 124.5376 147.8558 158.4434 183.5339 194.9827 207.0858 228.0629 247.1514 269.9075 286.8401 320.4751 331.6184 340.7745 351.0474 389.0285 396.2731 414.5239 422.0417 428.0858 463.5384 489.0480 505.1573 507.9159 509.8961 528.4369 543.5415 585.5271 594.6413 597.5525 618.0045 626.7735 656.4772 666.1812 689.8594 698.2564 726.3837 729.7474 738.9306 753.7108 771.4917 781.2887 807.0108 821.6028 837.9555 846.9856 852.5565 870.4200 872.2769 876.1721 909.4663 919.7493 974.6512 982.1598 986.7553 992.7001 995.1681 999.2268 1041.7997 1098.3546 1112.7325 1115.6993 1127.6862 1141.2976 1174.7930 1180.0105 1188.8794 1203.1682 1223.9617 1232.2387 1254.3452 1269.5161 1307.7576 1313.3332 1344.5917 1353.5083 1364.8805 1370.7574 1378.3187 1399.7211 1402.2246 1410.1874 1436.8383 1451.4913 1484.8702 1489.3222 1522.4120 1553.8518 1575.3558 1579.2799 1599.0490 1604.9664 1625.0153 3122.8890 3133.3700 3160.4805 3169.8910 3171.0786 3183.1314 3185.2030 3189.9381 3190.6610 3194.8283 3520.5188 11.9206 10.7392 6.9658 9.6484 9.9516 14.7440 5.9466 7.2768 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