Gaussian 09 GINC-KIMIK2072 CBGUSER 000189318 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 387.6909999999998 0 1 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21600.inp" -scrdir="/scratch/" chk=000189318.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189318 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 35 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 23 23 24 24 24 26 26 26 25 3 4 9 13 21 26 19 21 22 19 28 19 20 32 22 23 24 20 25 14 15 16 21 17 27 18 29 18 30 31 22 25 33 34 35 36 37 38 39 1.7122 1.4368 1.4451 1.7533 1.7296 1.3764 1.4579 1.2101 1.2049 1.2201 1.4093 1.0296 1.4352 1.4074 1.0313 1.4097 1.4037 1.4813 1.3217 1.3931 1.4017 1.3977 1.3963 1.5 1.4028 1.101 1.4034 1.0925 1.3939 1.0912 1.0918 1.514 1.3734 1.0935 1.1117 1.1032 1.1033 1.0958 1.0922 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 21 2 2 19 19 19 20 22 22 23 20 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 6 9 10 10 12 5 5 7 8 8 11 11 11 25 11 11 11 34 34 35 1 1 12 5 5 5 37 37 38 2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 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 26 26 26 26 26 26 4 9 13 9 13 13 26 19 28 28 20 32 32 23 24 24 25 14 15 15 16 21 21 17 27 27 18 29 29 18 30 30 17 31 31 9 10 10 12 22 22 7 14 14 11 20 20 25 33 33 34 35 36 35 36 36 12 23 23 37 38 39 38 39 39 119.2229 107.7395 109.7911 102.7166 111.9759 103.9449 116.5682 121.6223 117.9537 120.0631 124.0002 119.9587 115.5128 121.5559 119.4811 118.9458 117.0946 122.6843 117.9669 119.3485 120.6899 121.964 117.3458 120.259 120.1319 119.6019 119.561 120.2269 120.2117 120.0055 119.5793 120.4135 120.119 119.6024 120.2781 121.4725 124.9524 113.5588 122.5287 113.3253 124.1122 123.1751 108.4938 128.2551 121.6667 124.2782 114.0461 118.9241 118.1649 122.9104 109.9084 110.8709 111.0305 107.8024 107.7995 109.3237 115.9233 119.8707 124.2059 110.9377 103.464 106.1958 111.8953 111.0531 112.8929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 9 9 26 26 21 21 21 2 2 28 28 20 20 32 32 19 19 32 32 23 23 24 24 22 22 24 24 22 22 22 23 23 23 25 25 20 20 2 2 15 15 2 2 14 14 13 13 21 21 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 12 12 11 11 33 33 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 21 21 26 26 26 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 20 20 25 25 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 25 25 25 25 19 28 19 28 19 28 14 15 14 15 14 15 7 14 37 38 39 6 10 6 10 6 9 6 9 12 22 12 22 8 20 8 20 25 33 25 33 34 35 36 34 35 36 10 22 1 23 16 21 16 21 17 27 17 27 18 29 18 29 5 7 5 7 18 30 18 30 17 31 17 31 16 31 16 31 8 11 8 11 1 12 1 12 56.5505 -130.3465 -176.747 -3.644 -59.9192 113.1838 158.1236 -22.0654 23.3167 -156.8724 -86.8521 92.9588 12.3281 -170.6061 -32.7675 -152.9106 88.0067 6.2436 -172.3588 -166.7164 14.6812 20.1515 -161.3028 -151.1285 27.4171 19.9932 -162.0427 -168.3754 9.5887 -178.3044 0.6468 3.2219 -177.8269 1.1717 -179.1023 179.6533 -0.6207 -1.7966 -120.8803 117.3836 179.6896 60.606 -61.1301 -179.7468 2.5113 179.4172 -0.4425 -178.5953 1.1885 1.5963 -178.6199 179.0587 -1.9185 -1.1239 177.8989 -1.018 178.7483 179.1885 -1.0452 47.669 -135.4587 -132.5404 44.3319 0.0854 179.6077 -178.9426 0.5798 -0.039 -179.7876 -179.8053 0.446 0.5019 -179.7512 -179.0164 0.7305 -1.6285 179.4518 176.2982 -2.6215 178.7417 -1.4038 -0.9705 178.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 92389 LenC2= 14488 LenP2D= 43715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.41D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00463 0.00619 0.00747 0.00925 0.00981 0.01085 0.01334 0.01353 0.01499 0.01527 0.01555 0.01771 0.01821 0.01887 0.01989 0.02041 0.02071 0.02078 0.02087 0.02097 0.02120 0.02130 0.02143 0.02285 0.02440 0.03611 0.04613 0.05153 0.05850 0.07340 0.07629 0.10225 0.10345 0.10663 0.11007 0.13495 0.14152 0.14989 0.15909 0.15937 0.16000 0.16000 0.16001 0.16004 0.16008 0.16015 0.16078 0.16202 0.16549 0.18468 0.19520 0.21100 0.21989 0.22222 0.22806 0.22907 0.23757 0.24713 0.24872 0.24954 0.24996 0.24998 0.25026 0.25054 0.25107 0.25316 0.25394 0.26348 0.26639 0.27932 0.29044 0.31265 0.32438 0.32712 0.33316 0.33331 0.33597 0.33624 0.33735 0.34190 0.34423 0.34522 0.34545 0.34611 0.34676 0.34784 0.37157 0.38142 0.39722 0.41630 0.42224 0.42465 0.42865 0.43099 0.43868 0.44312 0.44805 0.45135 0.45738 0.46502 0.47531 0.49217 0.49830 0.51855 0.59302 0.61452 0.93779 0.98715 1.00380 1.02324 RFO step: Lambda=-2.13527848D-07. 1 2 0.00120033 0.00000092 0.00000559 0.00000558 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 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 3.43440 3.04851 3.06142 3.48848 3.62652 2.63385 2.80840 2.36612 2.36373 2.41465 2.65621 1.93705 2.68416 2.62729 1.94852 2.66216 2.64238 2.79952 2.51822 2.57203 2.66945 2.64948 2.68486 2.83304 2.67031 2.06674 2.66416 2.06845 2.67043 2.06787 2.06865 2.81561 2.61434 2.06005 2.07870 2.08461 2.08439 2.08126 2.07823 2.08379 2.08977 1.88443 1.87079 1.80670 1.95920 1.83472 2.02291 2.10927 1.95931 2.16167 2.23103 2.08462 1.96075 2.12882 2.06664 2.08772 2.05035 2.14458 1.97647 2.15809 2.03777 2.21140 2.03401 2.06420 2.09092 2.12804 2.11147 2.05740 2.11432 2.09386 2.08535 2.10394 2.10029 2.08787 2.09503 2.16472 2.19769 1.92040 2.16487 1.94780 2.17015 2.16129 1.95386 2.16607 2.16030 2.13901 1.98387 2.06564 2.05382 2.16372 1.88126 1.92160 1.92062 1.91263 1.91320 1.91424 2.04673 2.06932 2.16714 1.92462 1.84327 1.88330 1.94078 1.92663 1.94274 0.93312 -2.53960 -3.11784 -0.30738 -1.05954 1.75093 2.82277 -0.22544 0.49389 -2.55432 -1.45825 1.77672 0.20956 -2.99696 -0.62738 -2.72577 1.47815 0.11953 -2.99419 -2.65133 0.51814 0.33097 -2.83916 -2.67548 0.43758 0.18027 -2.98926 -3.08853 0.02513 -3.12398 0.01477 0.01886 -3.12558 0.00433 -3.13791 -3.13852 0.00242 0.00738 -2.07814 2.09302 -3.13300 1.06467 -1.04736 3.13643 0.02629 3.13859 -0.00388 -3.00553 0.13024 0.03295 -3.11447 3.04224 -0.09280 -0.00514 -3.14017 -0.03497 3.10904 3.11184 -0.02733 0.66773 -2.53900 -2.47968 0.59678 -0.02145 3.12829 3.11344 -0.02001 0.01023 -3.13044 -3.13386 0.00865 0.01900 -3.12351 -3.13083 0.00984 -0.00621 3.13819 3.10735 -0.03143 3.12937 -0.01135 -0.01153 3.13094 0.00002 -0.00006 0.00000 0.00002 -0.00007 0.00001 -0.00002 0.00000 0.00009 -0.00006 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00013 -0.00001 -0.00008 -0.00005 0.00001 0.00002 -0.00002 -0.00012 -0.00004 0.00007 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00005 0.00006 0.00001 0.00006 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00021 0.00012 -0.00012 -0.00010 0.00026 0.00010 0.00005 0.00009 0.00037 0.00052 0.00004 0.00006 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00017 -0.00005 -0.00012 0.00004 0.00003 -0.00007 0.00008 -0.00002 -0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00014 -0.00005 0.00020 0.00004 -0.00005 0.00002 0.00012 -0.00015 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00009 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 -0.00009 0.00005 -0.00003 0.00043 0.00391 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0.00011 0.00001 0.00005 -0.00007 0.00000 -0.00003 0.00003 0.00005 0.00006 0.00004 -0.00006 -0.00009 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 -0.00007 -0.00015 0.00022 -0.00003 -0.00117 0.00158 -0.00152 0.00123 -0.00112 0.00163 -0.00063 -0.00060 -0.00051 -0.00048 -0.00075 -0.00072 0.00020 0.00014 -0.00021 -0.00004 0.00004 0.00127 0.00113 -0.00181 -0.00195 0.00133 0.00147 0.00056 0.00070 -0.00139 -0.00027 -0.00069 0.00043 0.00135 -0.00047 0.00127 -0.00055 0.00020 -0.00003 0.00028 0.00005 0.00012 0.00012 0.00006 0.00004 0.00005 -0.00001 0.00106 -0.00020 0.00013 -0.00013 0.00046 0.00080 0.00045 0.00080 -0.00025 -0.00018 -0.00025 -0.00019 -0.00033 -0.00007 -0.00064 -0.00038 -0.00119 -0.00125 -0.00084 -0.00090 -0.00008 -0.00004 -0.00014 -0.00010 0.00002 -0.00002 -0.00025 -0.00029 0.00019 0.00023 0.00015 0.00019 -0.00243 -0.00063 -0.00131 0.00049 -0.00013 0.00013 0.00011 0.00038 3.43448 3.04841 3.06138 3.48856 3.62612 2.63383 2.80832 2.36609 2.36378 2.41455 2.65605 1.93700 2.68432 2.62727 1.94843 2.66222 2.64236 2.79949 2.51816 2.57205 2.66950 2.64959 2.68487 2.83309 2.67027 2.06675 2.66417 2.06844 2.67043 2.06787 2.06865 2.81570 2.61430 2.06006 2.07872 2.08461 2.08439 2.08128 2.07826 2.08377 2.08950 1.88433 1.87078 1.80677 1.95952 1.83474 2.02287 2.10931 1.95976 2.16206 2.23099 2.08447 1.96102 2.12886 2.06666 2.08766 2.05038 2.14484 1.97654 2.15776 2.03792 2.21137 2.03388 2.06442 2.09089 2.12785 2.11152 2.05732 2.11434 2.09387 2.08531 2.10398 2.10017 2.08792 2.09509 2.16468 2.19763 1.92051 2.16485 1.94785 2.17016 2.16139 1.95365 2.16618 2.16031 2.13906 1.98380 2.06564 2.05379 2.16375 1.88131 1.92167 1.92066 1.91258 1.91312 1.91423 2.04669 2.06937 2.16713 1.92466 1.84324 1.88324 1.94063 1.92685 1.94271 0.93194 -2.53802 -3.11936 -0.30614 -1.06066 1.75256 2.82214 -0.22604 0.49337 -2.55480 -1.45900 1.77601 0.20976 -2.99682 -0.62760 -2.72581 1.47819 0.12079 -2.99306 -2.65314 0.51619 0.33229 -2.83769 -2.67493 0.43828 0.17887 -2.98953 -3.08922 0.02556 -3.12263 0.01430 0.02014 -3.12612 0.00454 -3.13794 -3.13824 0.00247 0.00749 -2.07802 2.09308 -3.13295 1.06472 -1.04737 3.13749 0.02609 3.13872 -0.00401 -3.00508 0.13104 0.03340 -3.11367 3.04199 -0.09298 -0.00539 -3.14036 -0.03529 3.10897 3.11120 -0.02771 0.66654 -2.54025 -2.48052 0.59588 -0.02153 3.12826 3.11329 -0.02011 0.01024 -3.13047 -3.13411 0.00836 0.01919 -3.12329 -3.13068 0.01003 -0.00864 3.13756 3.10605 -0.03094 3.12923 -0.01121 -0.01141 3.13132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.005527 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.277740e-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 1 2 2 2 2 5 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 23 23 24 24 24 26 26 26 25 3 4 9 13 21 26 19 21 22 19 28 19 20 32 22 23 24 20 25 14 15 16 21 17 27 18 29 18 30 31 22 25 33 34 35 36 37 38 39 1.8174 1.6132 1.62 1.846 1.9191 1.3938 1.4861 1.2521 1.2508 1.2778 1.4056 1.025 1.4204 1.3903 1.0311 1.4088 1.3983 1.4814 1.3326 1.3611 1.4126 1.402 1.4208 1.4992 1.4131 1.0937 1.4098 1.0946 1.4131 1.0943 1.0947 1.49 1.3835 1.0901 1.1 1.1031 1.103 1.1014 1.0998 1.1027 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 21 2 2 19 19 19 20 22 22 23 20 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 6 6 9 10 10 12 5 5 7 8 8 11 11 11 25 11 11 11 34 34 35 1 1 12 5 5 5 37 37 38 2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 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 26 26 26 26 26 26 4 9 13 9 13 13 26 19 28 28 20 32 32 23 24 24 25 14 15 15 16 21 21 17 27 27 18 29 29 18 30 30 17 31 31 9 10 10 12 22 22 7 14 14 11 20 20 25 33 33 34 35 36 35 36 36 12 23 23 37 38 39 38 39 39 119.7351 107.9699 107.1882 103.5164 112.2539 105.1219 115.9044 120.8521 112.2603 123.8546 127.8285 119.4397 112.3427 121.9723 118.4098 119.6178 117.4765 122.8756 113.2433 123.6493 116.7555 126.7037 116.54 118.2702 119.8011 121.9276 120.978 117.8803 121.1415 119.9696 119.4816 120.5472 120.3375 119.626 120.0365 124.0294 125.9185 110.0307 124.038 111.6009 124.3403 123.833 111.9479 124.1067 123.7762 122.5562 113.6674 118.3527 117.6752 123.972 107.7884 110.0998 110.0435 109.5858 109.6185 109.6776 117.2693 118.563 124.1677 110.2727 105.6116 107.9054 111.1985 110.3875 111.3108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 13 13 3 3 4 4 9 9 26 26 21 21 21 2 2 28 28 20 20 32 32 19 19 32 32 23 23 24 24 22 22 24 24 22 22 22 23 23 23 25 25 20 20 2 2 15 15 2 2 14 14 13 13 21 21 13 13 16 16 13 13 27 27 14 14 29 29 15 15 30 30 10 10 12 12 11 11 33 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 9 9 9 9 9 9 13 13 13 13 13 13 21 21 26 26 26 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 20 20 25 25 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 25 25 25 19 28 19 28 19 28 14 15 14 15 14 15 7 14 37 38 39 6 10 6 10 6 9 6 9 12 22 12 22 8 20 8 20 25 33 25 33 34 35 36 34 35 36 10 22 1 23 16 21 16 21 17 27 17 27 18 29 18 29 5 7 5 7 18 30 18 30 17 31 17 31 16 31 16 31 8 11 8 11 1 12 1 53.4636 -145.5084 -178.6394 -17.6114 -60.707 100.321 161.7328 -12.9167 28.2976 -146.3519 -83.5518 101.7987 12.0067 -171.713 -35.9464 -156.1752 84.692 6.8483 -171.5543 -151.9099 29.6875 18.9629 -162.6717 -153.2938 25.0715 10.3286 -171.2719 -176.9596 1.4399 -178.9907 0.8462 1.0808 -179.0823 0.2484 -179.7891 -179.8239 0.1386 0.4227 -119.0686 119.9212 -179.5076 61.0011 -60.0091 179.7042 1.5065 179.8277 -0.2221 -172.2044 7.4619 1.888 -178.4457 174.3074 -5.3168 -0.2943 -179.9185 -2.0036 178.1349 178.2955 -1.566 38.2579 -145.4738 -142.0752 34.1932 -1.2291 179.238 178.3867 -1.1463 0.586 -179.3613 -179.557 0.4957 1.0888 -178.9642 -179.3833 0.5637 -0.3556 179.8052 178.0381 -1.801 179.2994 -0.6501 -0.6606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 387.6909999999998 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.11004 1.17436 0.81398 0.75498 0.55971 0.80414 0.92030 0.90202 0.20701 0.07047 0.15769 1.17439 0.81411 0.75817 0.52791 0.79510 0.94458 0.88113 0.16431 0.16019 0.00916 1.17441 0.81409 0.76077 0.52881 0.78444 0.91904 0.90769 0.17479 0.02001 0.12993 1.17444 0.81437 0.79482 0.10752 0.84327 0.87156 0.79298 0.06361 0.04876 0.12029 1.17436 0.81421 0.77289 0.32314 0.86012 0.85662 0.84172 0.10327 0.12052 0.06527 1.17450 0.81377 0.80021 0.24214 0.82547 0.90969 0.75790 0.07502 0.08965 0.16778 1.17439 0.81411 0.78790 0.18866 0.87638 0.84617 0.82204 0.14900 0.11465 0.12245 1.17432 0.81431 0.76103 0.38402 0.95713 0.82205 0.83211 0.06429 0.11737 0.16142 1.17423 0.81440 0.73323 0.71828 0.77814 0.94668 0.96935 0.08958 0.19773 0.20984 1.17422 0.81428 0.75285 0.54333 0.90387 0.85824 0.85523 0.17098 0.08799 0.06996 1.17433 0.81429 0.75134 0.68033 0.98538 0.68497 0.97961 0.19050 0.05975 0.20224 0.50222 0.19599 0.47927 0.16173 0.51223 0.21538 0.51480 0.23412 0.51568 0.23781 0.47728 0.17119 0.50798 0.22237 0.49769 0.21510 0.50910 0.24201 0.50883 0.24011 0.50908 0.23285 0.51751 0.26371 0.50753 0.22111 5.8484 1.2425 -4.2554 7.3387 -140.0677 -153.1998 -173.0288 12.0564 6.7326 3.5142 15.3644 2.2323 -17.5967 12.0564 6.7326 3.5142 394.7027 -16.5084 44.8868 -48.7400 -64.2198 -47.2432 -6.4149 -16.5546 17.2852 -37.6614 -10185.4487 -2291.0966 -2172.3232 635.5344 165.7786 224.0383 -402.3847 543.5334 -396.2370 -2424.4750 -2290.8346 -771.4876 -125.7391 143.2229 132.5903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.6909999999998 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.103283 0.000000 8.311858 1.613202 0.000000 9.439748 1.620032 2.796320 0.000000 8.333172 3.086190 4.694170 2.838739 0.000000 5.124380 3.105407 3.211579 4.600425 4.614007 0.000000 9.965348 4.482828 5.942747 3.991714 2.334206 6.361660 0.000000 5.895538 6.453309 6.907734 7.038474 6.615516 5.002274 8.932948 0.000000 6.873313 1.846025 2.801386 2.725852 3.020638 2.348039 5.110648 4.643629 0.000000 5.127908 4.066343 4.566682 5.014895 4.659476 2.381573 6.882984 2.698027 2.315375 0.000000 4.061515 7.700942 8.058109 8.606769 7.800828 5.390987 9.979236 2.370401 5.944634 3.641766 0.000000 2.724352 5.779014 6.109427 6.997126 6.153667 3.003234 8.106851 3.649656 4.317579 2.404742 2.813857 0.000000 7.738628 1.919072 2.848681 2.943151 2.976473 3.276411 3.682274 7.413110 2.989818 4.805029 8.210539 5.857093 0.000000 8.239654 2.936215 4.154168 3.377729 2.398357 4.322921 2.432105 7.977787 3.760477 5.505601 8.756640 6.475481 1.412612 0.000000 7.454280 2.787868 2.976841 4.079988 4.333085 3.209452 4.877516 7.959207 3.807907 5.265767 8.474821 5.900301 1.402044 2.481143 0.000000 8.474284 4.222700 5.216653 4.741174 3.595534 5.135161 2.924031 9.052589 5.036833 6.545695 9.560581 7.109450 2.412691 1.420765 2.831207 0.000000 7.692826 4.126343 4.357578 5.266036 5.074687 4.236367 5.126776 9.013687 5.062379 6.327642 9.278698 6.569549 2.416439 2.854885 1.413067 2.448889 0.000000 8.212808 4.691921 5.301691 5.530035 4.777050 5.099433 4.317184 9.518852 5.572617 6.901887 9.797887 7.149407 2.783178 2.463349 2.447185 1.409813 1.413131 0.000000 5.543205 2.836349 3.316261 4.051376 3.982995 1.252097 6.028011 4.091828 1.405608 1.420395 4.928918 3.014052 3.479973 4.356777 3.878432 5.403148 5.014097 5.677610 0.000000 3.964238 5.332534 5.736839 6.364807 5.712209 3.028782 7.869298 2.429338 3.647725 1.390300 2.426876 1.332587 5.804309 6.443468 6.086345 7.307544 6.974039 7.542270 2.524423 0.000000 8.892327 3.380168 4.880333 3.179422 1.393774 5.116801 1.250832 7.867742 3.916221 5.696470 8.886045 6.945433 2.602785 1.499180 3.889977 2.483860 4.350927 3.798960 4.788461 6.703463 0.000000 4.618678 6.436748 6.847096 7.264303 6.632773 4.435185 8.881725 1.277777 4.645942 2.382874 1.408753 2.497162 7.119152 7.700852 7.503368 8.634382 8.435840 8.964942 3.761101 1.489955 7.770811 0.000000 2.760648 8.020948 8.326492 9.099157 8.141804 5.357348 10.176045 3.637491 6.385478 4.138710 1.398287 2.425162 8.241179 8.776254 8.325116 9.398716 8.954890 9.478275 5.192256 2.753123 9.076077 2.454769 0.000000 5.245405 8.917391 9.275285 9.692477 8.918576 6.786766 11.136894 2.834312 7.118413 4.865158 1.481443 4.295188 9.558937 10.075445 9.889094 10.928264 10.730953 11.229246 6.227646 3.803849 10.085781 2.482969 2.489453 0.000000 1.817404 7.139645 7.427177 8.346515 7.371483 4.303774 9.283705 4.078299 5.658278 3.615058 2.388825 1.361057 7.150022 7.706780 7.120003 8.232713 7.664166 8.209861 4.367141 2.302589 8.162329 2.801328 1.383450 3.747886 0.000000 9.326050 4.155445 5.745644 3.407358 1.486139 5.832272 2.766599 6.845695 3.919905 5.383254 8.277011 7.062001 4.393640 3.765247 5.776693 4.871952 6.530067 6.148898 4.996205 6.434076 2.441522 7.087919 8.796132 9.217146 8.212684 0.000000 7.338335 2.825465 2.426747 4.287064 5.011629 2.893194 5.811090 7.763778 3.796112 5.106004 8.278965 5.752896 2.164715 3.458212 1.093671 3.924385 2.197150 3.450756 3.711284 5.914626 4.765950 7.311643 8.145337 9.678966 6.965510 6.409360 0.000000 7.307475 2.427376 3.621913 2.712966 2.568435 3.244707 4.826378 4.470015 1.025045 2.568833 5.993376 4.704621 3.527309 3.970199 4.563407 5.300227 5.742544 6.050061 2.152154 3.882350 3.730365 4.657584 6.572295 7.053120 5.984127 3.147558 4.698564 0.000000 9.090091 5.090079 6.204822 5.371521 3.855636 6.074646 2.616343 9.665002 5.812932 7.278518 10.166676 7.812072 3.400609 2.161275 3.925587 1.094575 3.447379 2.186723 6.240508 8.004180 2.629358 9.270300 10.007033 11.496466 8.878968 4.915343 5.018525 5.924258 0.000000 7.741281 4.955440 4.895630 6.190342 6.140691 4.678691 6.199546 9.597617 5.855279 6.924701 9.683783 6.911339 3.409710 3.949078 2.171674 3.442618 1.094270 2.183167 5.632422 7.450554 5.444765 8.934319 9.244928 11.154326 7.911118 7.605424 2.530177 6.620068 4.357232 0.000000 8.648496 5.785161 6.342348 6.589536 5.704382 6.025460 4.983486 10.438013 6.634525 7.848057 10.563900 7.877779 3.877837 3.449898 3.439334 2.170650 2.178051 1.094683 6.666251 8.386421 4.654234 9.817268 10.140302 12.004911 8.840835 7.021541 4.360709 7.096682 2.517074 2.517258 0.000000 5.963977 4.295208 4.840350 4.960513 4.785372 3.247484 7.095532 2.158475 2.490713 1.031114 3.769755 3.259445 5.331804 5.982966 5.948124 7.140384 7.093106 7.625106 2.126131 2.021399 5.964103 2.370586 4.571619 4.754312 4.321226 5.250095 5.784542 2.443702 7.827082 7.749809 8.609530 0.000000 2.944101 9.097759 9.377630 10.185933 9.159558 6.375754 11.152260 4.502180 7.473613 5.227971 2.135314 3.423829 9.259910 9.766956 9.293104 10.320960 9.849048 10.355785 6.270163 3.843172 10.075301 3.419512 1.090133 2.656402 2.188102 9.792357 9.111256 7.650944 10.899820 10.082343 10.958132 5.632218 0.000000 6.124281 8.713138 9.099059 9.340229 8.712812 6.903417 10.985536 2.307892 6.898012 4.773921 2.097704 4.757518 9.541119 10.059016 9.984349 11.022136 10.928646 11.421118 6.182314 3.973063 9.956344 2.495133 3.378443 1.100002 4.486517 8.875942 9.768615 6.734270 11.586267 11.422868 12.259479 4.432358 3.714635 0.000000 5.412607 9.558638 10.043951 10.289158 9.239135 7.444182 11.387068 3.574674 7.741177 5.525862 2.129502 4.784249 10.071382 10.459652 10.445147 11.245412 11.202975 11.590253 6.879448 4.427891 10.398511 3.203238 2.800081 1.103126 4.094177 9.470792 10.327832 7.596809 11.729141 11.648890 12.314347 5.446611 2.708472 1.800119 0.000000 5.411437 9.549694 9.746649 10.407411 9.805814 7.267056 12.032109 3.593216 7.801915 5.522509 2.128706 4.781125 10.217824 10.832686 10.434270 11.667061 11.274763 11.869131 6.827412 4.421502 10.941909 3.207725 2.792370 1.103010 4.090317 10.172921 10.130392 7.836034 12.290382 11.614057 12.633391 5.457515 2.693814 1.800387 1.803594 0.000000 9.919899 5.030448 6.633771 4.257410 2.134440 6.682784 2.418781 7.756925 4.927788 6.328715 9.066921 7.820620 4.960879 4.053250 6.322632 4.917324 6.884822 6.284186 5.932459 7.290222 2.583749 7.950442 9.519855 9.996664 8.916273 1.101356 7.075909 4.203882 4.714248 7.973237 7.039014 6.249292 10.477254 9.692129 10.160206 10.985080 0.000000 8.853167 4.550052 6.090286 3.980676 2.073099 5.755034 3.749871 6.009190 3.846863 4.878475 7.471800 6.555519 4.943779 4.462853 6.270758 5.574528 7.079229 6.781858 4.781021 5.831659 3.292434 6.314398 8.075157 8.319409 7.626659 1.099753 6.818849 2.931243 5.661201 8.120909 7.661463 4.642847 9.045531 7.945441 8.528618 9.307545 1.816148 0.000000 10.048001 4.016173 5.516239 2.891470 2.105280 6.156491 3.142833 7.149554 4.029796 5.735583 8.797482 7.649813 4.599034 4.144325 5.994577 5.352800 6.868831 6.595296 5.288445 6.916009 2.890344 7.524631 9.410804 9.695841 8.855942 1.102695 6.532082 3.268597 5.471579 7.936842 7.516072 5.484200 10.437586 9.263478 10.034295 10.615905 1.809718 1.818473 0.000000 0.2674245 0.0911870 0.0817614 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= 283 283 283 283 284 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 18145 NPrTT= 92389 LenC2= 14263 LenP2D= 42815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.03D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 283 283 283 283 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2067.05358722239 -2066.42201591072 0.631571311667 -2067.58202169838 -1.160005787655 -2067.64838370489 -0.066362006514 -2067.84110141597 -0.192717711078 -2067.86620957961 -0.025108163634 -2067.87023405958 -0.004024479977 -2067.87079116809 -0.000557108508 -2067.87102827620 -0.000237108114 -2067.87104373652 -0.000015460319 -2067.87103040395 0.000013332578 -2067.87103189023 -0.000001486287 -2067.87103213875 -0.000000248521 -2067.87103458583 -0.000002447074 -2067.87103482891 -0.000000243082 -2067.87103484358 -0.000000014670 -2067.87103484390 -0.000000000322 -2067.87103484395 -0.000000000047 -2067.87103484405 -0.000000000096 -2067.87103484 19 2.062481966780e+03 -1.030779389108e+04 3.457746640723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 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. 2.30093299e+00 4.88841389e-01 -1.67421411e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004039048 -0.033996475 -0.032474235 0.060122479 -0.000081175 -0.102077853 0.026688809 -0.129851934 0.140481050 -0.105178746 0.143526007 0.041239791 0.013715532 0.000690937 -0.012054813 -0.001903762 -0.063570717 -0.010167641 -0.062079283 0.022445741 -0.018592801 -0.002646196 0.055730862 0.051339574 0.049985982 0.022438307 -0.009991054 0.000093550 -0.000203848 -0.002694208 0.004248797 -0.010062360 -0.007818327 0.010377553 -0.004952381 -0.007128835 -0.013033575 -0.033426694 -0.051336660 -0.008473241 0.019003516 0.000226216 0.009402974 -0.013126792 0.013088179 -0.005127047 -0.005001884 -0.006841591 0.003787114 -0.007842216 0.004476994 -0.005569203 -0.000696197 -0.011728522 0.004507496 0.056223761 0.011133520 0.004364259 0.010727788 0.008162425 0.048004931 -0.025162821 0.010924727 -0.008813813 -0.045924982 -0.041612524 0.005457469 0.006121913 0.004126496 0.001853807 0.007780915 0.006221713 -0.012593752 0.026970506 0.030189866 0.002377255 0.002463236 0.002816794 -0.004050779 0.003690525 -0.002417436 -0.006500624 -0.005894452 -0.000112155 -0.000594564 0.002287879 0.000690740 0.000599457 -0.001702913 0.000413933 -0.000374403 -0.001235239 -0.001847130 0.002023348 -0.004283455 -0.001615327 -0.000802559 0.001519693 0.001410160 -0.003910484 -0.005879786 -0.004876177 -0.001138957 -0.001292272 -0.001597875 -0.001185240 -0.002048106 -0.001062166 -0.002191364 0.002644578 -0.001717428 0.002856093 0.008003691 0.001029497 -0.000260262 0.003966842 0.001793085 0.143526007 0.032466494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2067.96323591360 -2067.96327206654 -0.000036152933 -2067.96326706259 0.000005003943 -2067.96327271869 -0.000005656098 -2067.96327281541 -0.000000096714 -2067.96327287548 -0.000000060075 -2067.96327288958 -0.000000014097 -2067.96327289010 -0.000000000521 -2067.96327289026 -0.000000000158 -2067.96327289023 0.000000000027 -2067.96327289 10 2.060285167767e+03 -1.013878273169e+04 3.374788379878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715090 -88.328008 -18.828137 -18.781473 -18.781456 -18.780405 -18.768574 -18.761481 -14.105304 -14.066715 -14.057693 -14.038055 -10.062099 -10.053715 -10.035782 -10.021254 -10.011736 -9.984100 -9.982820 -9.968195 -9.963301 -9.962705 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0.945338 0.952864 0.980318 0.993190 0.998375 1.013226 1.028633 1.033851 1.040533 1.056511 1.066353 1.077445 1.102632 1.116537 1.120617 1.130886 1.150363 1.162782 1.170047 1.205813 1.214170 1.239726 1.267362 1.300702 1.331370 1.415410 1.429623 1.458895 1.485941 1.581954 1.620969 1.678680 1.687043 1.717423 5.060517 5.076468 5.138217 5.865179 5.889097 5.897610 7.382300 8.817554 22.240775 22.283787 22.354319 22.374896 22.473512 22.497182 22.517442 22.544435 22.556540 22.567943 22.603306 22.639769 22.663025 22.751240 31.418305 31.436287 31.469699 31.522999 41.422562 41.441937 41.473725 41.533479 41.535196 41.537573 191.621887 217.721983 137.016845 121.098544 29.116091 29.117869 29.118414 29.116940 29.117876 29.116806 22.045897 22.044167 22.044845 22.044784 15.960043 15.955891 15.956214 15.955865 15.956698 15.955700 15.952924 15.953307 15.956855 15.958137 15.954225 15.954095 15.955506 15.955661 21.398243 18.409307 20.478669 20.497843 20.498100 17.471477 17.477083 17.478906 2.488475 2.429459 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3.907396 3.977953 4.626819 3.018812 4.137256 4.734408 5.018822 5.196446 5.166976 5.371889 13.865899 13.819523 13.876960 16.517597 16.519919 16.577760 29.745106 34.869765 57.409178 57.404578 57.407205 57.398380 57.407417 57.391675 57.393640 57.404027 57.398538 57.385798 57.397800 57.395512 57.400342 57.385206 80.073450 80.072701 80.073686 80.069136 105.854552 105.852246 105.851037 105.843973 105.843327 105.841446 495.420816 561.947284 2.060285167767D+03 PT9693.200S 2017-10-24T15:20:30.000+02:00 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 Cl S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.030740 1.175255 -0.497842 -0.566647 -0.279781 -0.179991 -0.186403 -0.242250 -0.709517 -0.472832 -0.129083 0.125270 -0.240869 0.343336 -0.160214 -0.364659 -0.229044 -0.213987 0.368393 0.067885 0.143875 0.104250 -0.088046 -0.631460 -0.230954 -0.522759 0.301793 0.359007 0.272397 0.251076 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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|39 H 1S|2S 0.74385 1.22400 0.97491 1.00983 1.09446 0.92059 1.80344 1.79071 1.79306 0.22704 0.22840 0.22827 0.93449 0.76836 0.79764 0.95741 0.74057 0.78442 0.74105 1.22735 0.97814 1.00475 1.14478 0.58259 1.79489 1.79709 1.79788 0.21020 0.20780 0.20895 0.66498 0.71424 0.71116 0.45581 0.27848 0.45985 1.13288 0.85883 0.98472 1.01565 1.20528 0.99311 1.06223 0.47482 0.35877 0.39645 1.13287 0.85888 0.98032 1.01952 1.11147 0.93969 1.21217 0.43921 0.35034 0.47764 1.13240 0.85931 0.94907 0.89697 1.14101 1.02949 1.24636 0.35067 0.23243 0.45234 1.13254 0.85913 0.97899 0.85758 1.29619 1.03208 1.04722 0.41648 0.21409 0.36714 1.13255 0.85913 0.97772 0.86305 1.09898 1.24793 1.02440 0.29156 0.37853 0.35539 1.13252 0.85919 0.96999 0.87205 1.27236 1.05280 1.05063 0.45154 0.30377 0.32671 1.15935 0.83094 0.82097 0.83180 0.90905 0.96366 1.17325 0.24786 0.23266 0.49060 1.15911 0.83114 0.82382 0.74258 0.97564 1.06244 1.09198 0.14777 0.26869 0.33889 1.15925 0.83102 0.83400 0.68897 0.99008 1.03121 1.04718 0.10348 0.19942 0.23774 1.15964 0.83041 0.88261 0.71960 1.08441 0.97500 0.89918 0.11632 0.12257 0.06061 1.17448 0.81369 0.74710 0.63421 0.83287 0.91674 0.80109 0.20467 0.03570 0.00303 1.17432 0.81385 0.75513 0.45765 0.83269 0.89779 0.88268 0.07701 -0.05032 -0.15167 1.17440 0.81400 0.76190 0.53737 0.79415 0.90698 0.90947 0.16469 -0.00161 0.12935 1.17441 0.81399 0.75788 0.56357 0.79345 0.93004 0.87910 0.19149 0.06433 0.16901 1.17443 0.81411 0.75995 0.53946 0.78618 0.95147 0.86025 0.15594 0.15399 0.02885 1.17443 0.81413 0.75953 0.52941 0.79535 0.91922 0.88760 0.19020 0.00450 0.13725 1.17448 0.81442 0.79454 0.12543 0.83511 0.86383 0.79046 0.08225 0.04410 0.12743 1.17433 0.81423 0.77350 0.29780 0.86446 0.86513 0.84277 0.08210 0.13023 0.08186 1.17459 0.81381 0.80169 0.25910 0.79701 0.90344 0.75207 0.07339 0.07410 0.17329 1.17443 0.81414 0.78539 0.20638 0.85929 0.84916 0.81595 0.14918 0.11570 0.11899 1.17433 0.81432 0.76311 0.38878 0.95938 0.81847 0.83089 0.09172 0.08940 0.16341 1.17423 0.81436 0.73573 0.71891 0.80724 0.91483 0.97476 0.10348 0.17168 0.20608 1.17430 0.81430 0.74581 0.58610 0.89732 0.83515 0.83746 0.14588 0.08814 0.07427 1.17436 0.81430 0.75063 0.68800 0.98313 0.66041 0.98727 0.19298 0.05542 0.20627 0.50210 0.18677 0.47919 0.16421 0.50956 0.21394 0.51280 0.23594 0.51341 0.24112 0.47331 0.16274 0.50850 0.21608 0.50143 0.20735 0.50867 0.24127 0.50857 0.23971 0.50647 0.23087 0.51326 0.26374 0.50754 0.22482 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 Cl S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.021436 1.020007 -0.482740 -0.522107 -0.290049 -0.201430 -0.229238 -0.291558 -0.660156 -0.442074 -0.122329 0.149648 -0.163578 0.310858 -0.190714 -0.337267 -0.224636 -0.211628 0.347953 0.073579 0.177501 0.111406 -0.093813 -0.621304 -0.198727 -0.512779 0.311128 0.356597 0.276497 0.251259 0.245473 0.363950 0.275414 0.291224 0.250059 0.251721 0.262660 0.222992 0.267638 0.00000 2.07848985e+00 8.77194258e-01 -1.82667202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2830 2.2296 -4.6429 7.3782 -132.5539 -155.7800 -177.1276 19.6626 8.6290 1.5124 22.5999 -0.6262 -21.9737 19.6626 8.6290 1.5124 353.9562 13.3202 35.3047 -67.0586 -40.3826 -55.4797 -10.5820 -6.3674 11.0790 -50.7924 -10513.9849 -2474.9266 -2303.9783 767.1262 228.6403 168.1255 -352.1016 560.9614 -346.2222 -2531.3739 -2436.6466 -850.8904 -96.2365 152.8921 114.1350 0 -2067.9632729 6.516E-9 4.204E-5 16.8024887,-0.4655504,-16.3369383,14.618687,6.4154596,1.1244639 C01 [X(C14H13Cl1N4O6S1)] 2.0784899 0.8771943 -1.826672 @ -0.000008963 -0.000023705 -0.000010355 -0.000068370 -0.000064725 -0.000032783 0.000001371 0.000052796 -0.000034889 -0.000005843 -0.000005232 0.000024126 0.000029840 0.000013334 0.000002675 0.000001284 0.000001023 0.000019638 -0.000056265 0.000061043 -0.000052330 -0.000019874 0.000016879 -0.000111392 0.000024043 -0.000014256 -0.000042404 0.000089030 0.000009479 0.000054639 0.000006953 0.000010794 -0.000035760 -0.000005373 0.000020159 0.000040190 0.000060905 0.000125146 0.000126704 0.000016708 -0.000057519 -0.000030798 -0.000038423 0.000003228 -0.000087886 -0.000018254 -0.000022662 0.000014003 0.000015241 0.000000116 0.000036855 -0.000003085 -0.000001083 -0.000034107 -0.000064951 0.000036914 0.000001748 -0.000039132 0.000044462 -0.000134822 0.000029587 -0.000057534 0.000037849 0.000030214 -0.000077099 0.000199585 -0.000030347 -0.000006219 0.000004699 -0.000018904 -0.000028532 -0.000015417 0.000053874 0.000021277 0.000033404 -0.000058700 -0.000016237 0.000004368 0.000002252 -0.000013949 0.000004402 0.000022653 -0.000008527 0.000002958 0.000005107 0.000011700 0.000003219 0.000010098 0.000003578 0.000012272 -0.000005863 0.000006406 0.000004989 -0.000032268 -0.000045327 0.000010990 0.000005467 0.000000106 0.000001774 0.000005772 0.000001666 0.000009988 0.000005624 0.000002295 0.000005316 0.000000619 -0.000000383 0.000007815 0.000022924 0.000000569 -0.000023858 0.000012846 0.000011426 -0.000010604 0.000022205 -0.000011405 -0.000006799 387.6909999999998 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000189318 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H13ClN4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.6909999999998 0 1 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22535.inp" -scrdir="/scratch/" chk=000189318-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 000189318 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 35 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000059 0.132769 0.027631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.920718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2635.7459187893 302 700 302 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.6909999999998 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.103283 0.000000 8.311858 1.613202 0.000000 9.439749 1.620032 2.796320 0.000000 8.333172 3.086189 4.694169 2.838739 0.000000 5.124380 3.105407 3.211579 4.600425 4.614006 0.000000 9.965348 4.482828 5.942747 3.991714 2.334206 6.361659 0.000000 5.895538 6.453308 6.907734 7.038474 6.615515 5.002274 8.932947 0.000000 6.873313 1.846024 2.801386 2.725852 3.020637 2.348039 5.110648 4.643629 0.000000 5.127907 4.066343 4.566682 5.014896 4.659476 2.381573 6.882984 2.698027 2.315375 0.000000 4.061515 7.700942 8.058109 8.606769 7.800827 5.390986 9.979235 2.370401 5.944634 3.641766 0.000000 2.724352 5.779014 6.109427 6.997126 6.153667 3.003234 8.106851 3.649656 4.317579 2.404742 2.813857 0.000000 7.738629 1.919072 2.848681 2.943151 2.976473 3.276411 3.682274 7.413110 2.989818 4.805029 8.210539 5.857093 0.000000 8.239654 2.936215 4.154167 3.377729 2.398357 4.322921 2.432106 7.977787 3.760477 5.505601 8.756639 6.475481 1.412612 0.000000 7.454280 2.787868 2.976840 4.079988 4.333085 3.209452 4.877516 7.959207 3.807907 5.265767 8.474821 5.900301 1.402044 2.481143 0.000000 8.474284 4.222700 5.216653 4.741174 3.595534 5.135160 2.924032 9.052588 5.036833 6.545695 9.560580 7.109450 2.412691 1.420766 2.831208 0.000000 7.692826 4.126344 4.357578 5.266036 5.074687 4.236367 5.126776 9.013687 5.062380 6.327642 9.278697 6.569548 2.416440 2.854886 1.413067 2.448889 0.000000 8.212809 4.691921 5.301691 5.530035 4.777050 5.099433 4.317184 9.518852 5.572617 6.901887 9.797887 7.149407 2.783178 2.463349 2.447185 1.409813 1.413131 0.000000 5.543206 2.836348 3.316261 4.051376 3.982994 1.252097 6.028010 4.091828 1.405607 1.420395 4.928919 3.014052 3.479972 4.356777 3.878432 5.403148 5.014097 5.677610 0.000000 3.964238 5.332533 5.736839 6.364807 5.712208 3.028782 7.869297 2.429338 3.647725 1.390299 2.426876 1.332587 5.804309 6.443468 6.086345 7.307543 6.974038 7.542269 2.524423 0.000000 8.892327 3.380168 4.880334 3.179422 1.393773 5.116801 1.250832 7.867742 3.916222 5.696470 8.886044 6.945433 2.602786 1.499181 3.889978 2.483861 4.350928 3.798960 4.788461 6.703462 0.000000 4.618678 6.436747 6.847095 7.264303 6.632772 4.435185 8.881724 1.277777 4.645941 2.382873 1.408753 2.497161 7.119152 7.700852 7.503368 8.634381 8.435839 8.964942 3.761102 1.489955 7.770811 0.000000 2.760648 8.020948 8.326493 9.099157 8.141804 5.357348 10.176045 3.637492 6.385478 4.138710 1.398287 2.425162 8.241180 8.776254 8.325116 9.398716 8.954891 9.478275 5.192257 2.753124 9.076077 2.454770 0.000000 5.245405 8.917391 9.275285 9.692478 8.918576 6.786765 11.136893 2.834312 7.118413 4.865158 1.481443 4.295188 9.558937 10.075445 9.889093 10.928264 10.730953 11.229246 6.227647 3.803849 10.085781 2.482969 2.489453 0.000000 1.817404 7.139645 7.427178 8.346515 7.371483 4.303775 9.283705 4.078299 5.658278 3.615058 2.388824 1.361058 7.150023 7.706780 7.120003 8.232714 7.664166 8.209861 4.367142 2.302590 8.162330 2.801328 1.383450 3.747885 0.000000 9.326050 4.155445 5.745643 3.407358 1.486139 5.832272 2.766598 6.845695 3.919905 5.383254 8.277011 7.062002 4.393640 3.765248 5.776694 4.871953 6.530067 6.148898 4.996205 6.434076 2.441522 7.087919 8.796132 9.217146 8.212684 0.000000 7.338336 2.825465 2.426747 4.287063 5.011629 2.893194 5.811090 7.763778 3.796113 5.106004 8.278965 5.752896 2.164714 3.458211 1.093670 3.924385 2.197150 3.450756 3.711284 5.914626 4.765950 7.311643 8.145338 9.678967 6.965510 6.409360 0.000000 7.307476 2.427375 3.621912 2.712966 2.568435 3.244707 4.826378 4.470015 1.025045 2.568834 5.993376 4.704621 3.527309 3.970199 4.563407 5.300227 5.742544 6.050061 2.152153 3.882350 3.730365 4.657584 6.572296 7.053120 5.984128 3.147558 4.698564 0.000000 9.090092 5.090079 6.204821 5.371521 3.855635 6.074646 2.616343 9.665002 5.812933 7.278518 10.166676 7.812072 3.400609 2.161275 3.925588 1.094575 3.447380 2.186723 6.240508 8.004180 2.629357 9.270300 10.007034 11.496466 8.878969 4.915343 5.018525 5.924258 0.000000 7.741281 4.955440 4.895629 6.190342 6.140690 4.678690 6.199546 9.597617 5.855279 6.924700 9.683783 6.911339 3.409710 3.949078 2.171673 3.442618 1.094270 2.183167 5.632422 7.450554 5.444765 8.934319 9.244928 11.154326 7.911119 7.605425 2.530177 6.620067 4.357233 0.000000 8.648496 5.785161 6.342348 6.589535 5.704381 6.025460 4.983486 10.438013 6.634525 7.848057 10.563899 7.877779 3.877836 3.449898 3.439334 2.170649 2.178051 1.094683 6.666250 8.386421 4.654234 9.817267 10.140302 12.004911 8.840836 7.021541 4.360708 7.096682 2.517075 2.517259 0.000000 5.963978 4.295208 4.840350 4.960513 4.785371 3.247484 7.095532 2.158475 2.490713 1.031115 3.769755 3.259446 5.331804 5.982966 5.948124 7.140384 7.093106 7.625106 2.126131 2.021399 5.964103 2.370585 4.571619 4.754312 4.321226 5.250095 5.784542 2.443702 7.827083 7.749809 8.609530 0.000000 2.944101 9.097758 9.377630 10.185933 9.159558 6.375754 11.152260 4.502180 7.473613 5.227971 2.135314 3.423829 9.259911 9.766956 9.293104 10.320960 9.849047 10.355786 6.270164 3.843173 10.075301 3.419512 1.090133 2.656402 2.188102 9.792357 9.111256 7.650945 10.899820 10.082343 10.958132 5.632219 0.000000 6.124281 8.713138 9.099059 9.340229 8.712813 6.903418 10.985536 2.307893 6.898012 4.773921 2.097705 4.757518 9.541119 10.059016 9.984349 11.022136 10.928646 11.421119 6.182314 3.973064 9.956344 2.495134 3.378443 1.100002 4.486517 8.875942 9.768616 6.734270 11.586268 11.422868 12.259479 4.432359 3.714635 0.000000 5.412607 9.558638 10.043951 10.289158 9.239134 7.444182 11.387067 3.574674 7.741176 5.525862 2.129502 4.784249 10.071382 10.459652 10.445147 11.245411 11.202974 11.590253 6.879448 4.427891 10.398511 3.203238 2.800081 1.103126 4.094176 9.470792 10.327832 7.596809 11.729141 11.648890 12.314347 5.446611 2.708472 1.800118 0.000000 5.411436 9.549693 9.746649 10.407411 9.805814 7.267055 12.032108 3.593216 7.801914 5.522509 2.128706 4.781125 10.217824 10.832686 10.434269 11.667061 11.274762 11.869131 6.827412 4.421502 10.941909 3.207726 2.792370 1.103011 4.090316 10.172921 10.130392 7.836035 12.290382 11.614057 12.633391 5.457515 2.693814 1.800387 1.803594 0.000000 9.919900 5.030448 6.633771 4.257410 2.134441 6.682784 2.418781 7.756925 4.927788 6.328716 9.066920 7.820620 4.960880 4.053251 6.322633 4.917325 6.884822 6.284187 5.932459 7.290221 2.583749 7.950441 9.519855 9.996664 8.916273 1.101356 7.075909 4.203882 4.714248 7.973237 7.039014 6.249292 10.477254 9.692129 10.160206 10.985080 0.000000 8.853168 4.550051 6.090285 3.980676 2.073099 5.755034 3.749871 6.009190 3.846862 4.878476 7.471800 6.555520 4.943780 4.462853 6.270758 5.574528 7.079229 6.781858 4.781021 5.831659 3.292434 6.314398 8.075158 8.319409 7.626659 1.099753 6.818849 2.931243 5.661201 8.120909 7.661463 4.642847 9.045531 7.945441 8.528617 9.307545 1.816148 0.000000 10.048002 4.016173 5.516239 2.891471 2.105281 6.156492 3.142833 7.149554 4.029796 5.735584 8.797483 7.649814 4.599035 4.144325 5.994578 5.352801 6.868832 6.595297 5.288445 6.916008 2.890344 7.524631 9.410805 9.695841 8.855943 1.102695 6.532082 3.268597 5.471579 7.936842 7.516073 5.484200 10.437587 9.263479 10.034295 10.615905 1.809719 1.818473 0.000000 C14H13ClN4O6S 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 0 387.6909999999998 AuxInfo=1/0/N:24,26,18,17,16,15,23,14,13,25,20,22,21,19,1,12,10,9,11,8,7,6,3,4,5,2/E:(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:39ClSO1O1OO1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;s2;s13;s13;s14;s15;s16s17;s6s9s10;s10s12;s5s7s14;s8s11s20;s11;s11;s1s12s23;s5;s15;s9;s16;s17;s18;s10;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2674245 0.0911870 0.0817614 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= 18145 NPrTT= 92389 LenC2= 14263 LenP2D= 42815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.03D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 283 283 283 283 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2067.07763697991 -2065.57672064229 1.500916337618 -2066.75595016720 -1.179229524906 -2066.79777183204 -0.041821664839 -2067.88244615201 -1.084674319969 -2067.86656377060 0.015882381409 -2067.87397850451 -0.007414733916 -2067.96135737772 -0.087378873201 -2067.96267919287 -0.001321815155 -2067.96307083113 -0.000391638258 -2067.96316343198 -0.000092600852 -2067.96317933997 -0.000015907986 -2067.96327092513 -0.000091585163 -2067.96327075403 0.000000171100 -2067.96326873883 0.000002015202 -2067.96327393952 -0.000005200694 -2067.96327471782 -0.000000778297 -2067.96327474149 -0.000000023673 -2067.96327474372 -0.000000002231 -2067.96327474391 -0.000000000187 -2067.96327474394 -0.000000000024 -2067.96327474401 -0.000000000078 -2067.96327474 22 2.060285084668e+03 -1.013878226868e+04 3.374787990479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 402653184 MDV= 402464975 LenX= 402464975 LenY= 402373330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.91D+02 1.33D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.55D+02 3.77D+00. 117 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.97D+00 1.89D-01. 117 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 2.19D-03 5.02D-03. 108 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 8.89D-07 6.87D-05. 26 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 7.89D-11 9.50D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 1.78D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.21D-14 Solved reduced A of dimension 605 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.844 3.840 278.161 2.929 -0.071 174.212 507.964 -48.560 630.619 -8.074 10.387 372.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6020.400S 2017-10-24T15:45:47.000+02:00 -100.71510 -88.32800 -18.82812 -18.78147 -18.78145 -18.78040 -18.76858 -18.76149 -14.10532 -14.06672 -14.05769 -14.03807 -10.06210 -10.05371 -10.03579 -10.02126 -10.01174 -9.98411 -9.98282 -9.96819 -9.96330 -9.96271 -9.94502 -9.94476 -9.94329 -9.94234 -9.19401 -7.91769 -7.02015 -7.00589 -7.00547 -5.93720 -5.93667 -5.93473 -1.02846 -1.00464 -0.99344 -0.98314 -0.95165 -0.93427 -0.91216 -0.90003 -0.87702 -0.84411 -0.82478 -0.79129 -0.73673 -0.72870 -0.71727 -0.70455 -0.67858 -0.66937 -0.63818 -0.60895 -0.59938 -0.58220 -0.56959 -0.55693 -0.53777 -0.52315 -0.50896 -0.49946 -0.48426 -0.47597 -0.46436 -0.46220 -0.44981 -0.44302 -0.43745 -0.43582 -0.42069 -0.42000 -0.41627 -0.41036 -0.40779 -0.39610 -0.39385 -0.39244 -0.38361 -0.37920 -0.37676 -0.36055 -0.36015 -0.35291 -0.34707 -0.33435 -0.32487 -0.29197 -0.28690 -0.28282 -0.27986 -0.27681 -0.27280 -0.26821 -0.26474 -0.26106 -0.25838 -0.25512 -0.24942 -0.24666 -0.23897 -0.22629 -0.20915 -0.11311 -0.11190 -0.10380 -0.08308 -0.06384 -0.04196 -0.03768 -0.03022 -0.02742 -0.00926 -0.00021 0.02434 0.04453 0.04981 0.05360 0.06455 0.07372 0.08385 0.09274 0.09780 0.10456 0.11611 0.11829 0.12428 0.13469 0.13738 0.14170 0.14588 0.14967 0.16050 0.17024 0.17751 0.18366 0.18916 0.19099 0.20461 0.20894 0.21344 0.21783 0.22321 0.23448 0.23890 0.24095 0.24838 0.25240 0.25847 0.26025 0.26471 0.27484 0.27734 0.28694 0.29166 0.29525 0.29648 0.31018 0.31206 0.31664 0.32750 0.33438 0.33766 0.34133 0.34754 0.35330 0.35835 0.36069 0.36378 0.36984 0.38006 0.39450 0.39974 0.40206 0.40342 0.41128 0.41762 0.42288 0.42997 0.43710 0.44067 0.45168 0.45963 0.46526 0.47278 0.47694 0.47937 0.49896 0.50547 0.51213 0.52374 0.54361 0.54997 0.56252 0.56710 0.58083 0.58906 0.59210 0.61574 0.61917 0.62686 0.63235 0.64136 0.64323 0.65326 0.67992 0.68141 0.68585 0.69206 0.69740 0.70377 0.72465 0.73274 0.73830 0.75781 0.77085 0.77929 0.79137 0.79875 0.80826 0.81327 0.81940 0.83374 0.83815 0.84529 0.85058 0.86030 0.86526 0.89309 0.90501 0.92060 0.92226 0.93336 0.94238 0.94534 0.95287 0.98030 0.99317 0.99839 1.01323 1.02864 1.03385 1.04049 1.05652 1.06635 1.07746 1.10265 1.11655 1.12061 1.13088 1.15036 1.16278 1.17004 1.20582 1.21421 1.23972 1.26739 1.30071 1.33131 1.41542 1.42965 1.45889 1.48594 1.58197 1.62099 1.67866 1.68704 1.71742 5.06051 5.07647 5.13823 5.86517 5.88906 5.89760 7.38231 8.81754 22.24077 22.28378 22.35431 22.37489 22.47351 22.49718 22.51744 22.54443 22.55654 22.56793 22.60330 22.63977 22.66302 22.75124 31.41829 31.43629 31.46969 31.52299 41.42257 41.44194 41.47374 41.53348 41.53519 41.53758 191.62189 217.72198 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 Cl S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.021475 1.019877 -0.482717 -0.522107 -0.290121 -0.201412 -0.229288 -0.291523 -0.660196 -0.441983 -0.122327 0.149828 -0.163152 0.310511 -0.190741 -0.337258 -0.224619 -0.211627 0.347868 0.073333 0.177697 0.111329 -0.093872 -0.621281 -0.198605 -0.512844 0.311172 0.356602 0.276477 0.251263 0.245457 0.363938 0.275438 0.291239 0.250066 0.251722 0.262670 0.223021 0.267643 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 S O O O O O O N N N N C C C C C C C C C C C C C C -0.021475 1.019877 -0.482717 -0.522107 -0.290121 -0.201412 -0.229288 -0.291523 -0.303595 -0.078045 -0.122327 0.149828 -0.163152 0.310511 0.120431 -0.060781 0.026645 0.033830 0.347868 0.073333 0.177697 0.111329 0.181566 0.171746 -0.198605 0.240489 0.00000 -2.17681885e+00 5.18699533e-02 -1.91998620e+00 2.98843796e+02 3.83998924e+00 2.78160689e+02 2.92924090e+00 -7.12485643e-02 1.74211740e+02 -6.3415 -1.6979 -0.0030 -0.0027 -0.0019 5.1344 13.3848 17.4326 26.1531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7229 17.3857 26.1422 37.0766 48.5317 61.3353 63.0805 65.1277 90.0502 95.7635 100.6987 112.0366 120.4447 132.5033 151.2275 170.2695 172.0830 213.9062 219.4227 226.5779 234.1022 251.1207 269.3776 284.0364 295.2381 321.9017 324.9783 340.5461 354.2633 358.6570 364.5074 381.9177 426.8824 450.1640 480.1843 484.0909 502.5852 526.4646 543.4100 573.7496 590.4668 627.3783 669.6376 673.7366 679.2936 695.3322 724.7974 740.5966 743.0611 768.2731 771.6810 786.8830 799.9292 821.4620 828.1774 881.0087 895.6396 908.8126 928.1653 963.8627 978.1455 986.7240 1007.2061 1026.9594 1031.1674 1072.0430 1082.8914 1100.9446 1114.4993 1121.6421 1123.7692 1153.0267 1154.7808 1178.9480 1225.1327 1245.9331 1262.1266 1272.4604 1308.8045 1319.7831 1371.4344 1376.8376 1411.1818 1423.5836 1423.9849 1452.5262 1459.6112 1468.3796 1472.8960 1489.4390 1490.9331 1542.4272 1559.6983 1563.1278 1582.7618 1604.4077 1632.8478 1645.7306 3004.8598 3008.4167 3099.7578 3121.8213 3132.7607 3143.1022 3147.1427 3160.4251 3170.9944 3181.5556 3199.8500 3420.8573 3526.5737 9.4403 7.2750 4.7164 3.9846 2.8473 8.4450 2.0434 5.7340 3.2690 1.1079 3.9321 5.4773 9.7605 7.0419 6.7446 6.7046 5.2229 7.2794 6.2185 6.3812 6.4448 7.1934 8.1419 5.5179 4.8800 3.9042 2.0490 6.6390 6.0970 5.6827 10.0840 6.6042 4.8906 10.4064 5.6550 5.1111 7.4214 5.3619 7.8860 7.2149 5.6727 6.7204 6.0858 5.7179 6.1642 5.0353 1.8744 3.7368 3.5550 5.6386 3.0989 1.7131 1.3659 15.7762 6.8341 8.5215 1.5523 5.1507 8.3019 8.8660 1.4455 7.4005 1.3740 2.7768 3.3047 3.0843 2.4799 2.0970 1.4516 1.5585 1.3184 1.9055 1.5246 1.0653 2.3154 2.6507 6.3460 1.6782 2.1534 2.6713 2.8958 5.9093 1.1951 2.2884 1.3035 1.0555 2.4398 1.1587 1.0533 1.9335 1.0498 10.6574 4.4586 5.8946 10.0172 7.1088 10.3910 8.2483 1.0335 1.0282 1.1032 1.1052 1.1009 1.1058 1.0868 1.0908 1.0950 1.1000 1.0958 1.0759 1.0787 0.0009 0.0013 0.0019 0.0032 0.0040 0.0187 0.0048 0.0143 0.0156 0.0060 0.0235 0.0405 0.0834 0.0728 0.0909 0.1145 0.0911 0.1962 0.1764 0.1930 0.2081 0.2673 0.3481 0.2623 0.2506 0.2384 0.1275 0.4536 0.4508 0.4307 0.7894 0.5676 0.5251 1.2425 0.7682 0.7057 1.1045 0.8756 1.3720 1.3994 1.1653 1.5585 1.6079 1.5292 1.6759 1.4344 0.5802 1.2076 1.1565 1.9609 1.0872 0.6250 0.5150 6.2723 2.7617 3.8970 0.7337 2.5065 4.2139 4.8530 0.8148 4.2452 0.8213 1.7254 2.0703 2.0885 1.7134 1.4975 1.0623 1.1553 0.9810 1.4926 1.1979 0.8724 2.0476 2.4243 5.9561 1.6010 2.1733 2.7414 3.2090 6.6002 1.4023 2.7324 1.5573 1.3121 3.0626 1.4719 1.3463 2.5273 1.3749 14.9387 6.3904 8.4858 14.7853 10.7814 16.3230 13.1623 5.4983 5.4829 6.2454 6.3461 6.3660 6.4364 6.3422 6.4194 6.4873 6.5601 6.6108 7.4180 7.9040 0.7494 0.6610 0.3521 3.5184 0.5532 5.5182 4.6727 4.7785 2.2108 1.9184 12.1472 2.3724 0.8875 1.8227 4.6534 2.0986 0.8238 0.8113 5.4976 5.6214 4.2601 6.9425 1.7267 9.4713 38.8386 12.2070 55.3300 41.3129 2.9202 5.4285 1.5098 19.9870 3.0430 113.8418 16.6692 9.5572 8.2350 28.5293 120.3258 23.1358 3.3603 4.7430 12.9155 24.9462 60.5808 83.2419 56.9462 47.7547 9.7744 8.7576 76.5472 22.0695 33.2743 126.4787 46.0846 25.8937 7.5119 11.5606 43.0724 82.2868 4.5456 8.2086 0.5081 18.9232 43.5238 26.3866 69.4276 355.2327 6.7807 16.7460 0.3270 110.5804 31.8230 0.1970 15.4976 199.9819 59.9670 45.1720 529.8834 18.5260 64.5576 4.7307 48.9050 16.2291 47.4086 14.1692 2.1828 177.6980 12.1039 776.3660 31.6032 369.3342 203.9414 7.3634 138.9859 14.8889 218.3583 89.5642 39.9901 26.2815 15.4090 10.8663 0.1904 11.4582 3.4000 4.6274 3.6340 15.6226 2.8241 79.2361 43.9702 17 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.15 0.05 0.29 -0.02 0.05 0.01 -0.05 0.11 -0.01 -0.01 0.03 0.08 0.07 -0.09 0.04 -0.01 0.04 -0.04 0.10 -0.13 0.08 0.07 -0.01 -0.23 0.00 0.04 -0.02 0.00 0.04 -0.06 0.01 -0.02 -0.09 -0.06 0.05 0.09 0.01 0.00 -0.04 0.05 -0.05 -0.03 -0.01 0.04 -0.10 0.06 -0.08 -0.07 0.00 0.01 -0.15 0.03 -0.05 -0.13 -0.01 0.04 -0.04 -0.01 0.03 -0.03 0.07 -0.09 0.04 0.03 0.00 -0.12 -0.04 0.00 0.03 0.05 -0.05 -0.19 -0.08 0.03 0.12 0.10 -0.13 0.13 -0.03 0.08 -0.11 0.02 0.05 -0.03 0.08 -0.12 -0.06 -0.01 0.04 -0.19 0.04 -0.06 -0.16 0.03 0.03 -0.14 -0.05 -0.02 0.05 0.08 -0.05 -0.24 0.08 0.00 -0.19 0.01 -0.12 -0.19 0.19 -0.20 0.18 0.11 -0.12 0.06 0.02 -0.09 0.22 -0.11 -0.02 -0.04 -0.04 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