Gaussian 09 GINC-KIMIK2075 CBGUSER 000278167 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 332.6705031999998 0 1 AuxInfo=1/0/N:14,12,13,17,19,22,15,16,21,9,11,20,10,18,1,3,8,6,7,4,5,2/E:(2,3)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:31ClSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2;;s9;s9;s9;s10s12;s10s13;s11s14;s1s11;s11;s8;s18s20;s19s20;s12;s13;s14;s15;s16;s17;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3613.inp" -scrdir="/scratch/" chk=000278167.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 000278167 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 35 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 18 3 4 5 10 8 8 20 12 13 14 15 16 17 18 19 15 23 16 24 17 25 26 27 28 21 22 29 21 22 30 31 1.7164 1.5823 1.4313 1.4311 1.7187 1.2192 1.2185 1.4839 1.4053 1.4067 1.4737 1.3995 1.4005 1.4705 1.4094 1.4049 1.3957 1.0906 1.3947 1.0897 1.3392 1.0952 1.0974 1.0974 1.0975 1.3938 1.3952 1.0919 1.4023 1.4025 1.0981 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 6 7 12 12 13 2 2 15 17 17 18 9 9 15 9 9 16 9 9 17 10 10 12 10 10 13 11 11 14 1 1 11 11 11 22 8 8 21 18 18 20 19 19 20 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 10 5 10 10 7 20 20 13 14 14 15 16 16 18 19 19 15 23 23 16 24 24 17 25 25 12 26 26 13 27 27 14 28 28 11 21 21 22 29 29 21 22 22 20 30 30 20 31 31 103.448 103.4623 101.7673 123.2125 110.9897 111.0317 125.259 117.2862 117.4548 119.8311 120.8113 119.3532 120.019 119.94 120.0389 119.9399 121.431 118.6235 119.9332 120.0726 119.991 119.9133 120.1711 119.9149 123.117 114.9218 121.9608 120.133 120.1847 119.681 120.1461 120.1313 119.7207 123.2006 114.8686 121.9305 119.3638 118.8278 121.8069 120.6435 119.6441 119.7103 119.1892 119.3881 121.4227 118.1571 121.406 120.4368 119.3459 120.884 119.7701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 6 6 7 7 13 13 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 18 18 19 19 17 17 19 19 17 17 18 18 9 9 23 23 9 9 24 24 9 9 25 25 1 1 11 11 11 11 29 29 8 8 22 22 8 8 21 21 2 2 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 15 16 15 16 15 16 21 22 21 22 15 23 15 23 16 24 16 24 17 25 17 25 12 26 12 26 13 27 13 27 14 28 14 28 1 21 1 21 22 29 22 29 10 26 10 26 10 27 10 27 11 28 11 28 20 30 20 30 20 31 20 31 18 30 18 30 19 31 19 31 90.3001 -90.2223 -160.1663 19.3114 -19.2648 160.2129 179.846 -0.1654 -0.124 179.8645 -0.4051 178.9395 -179.6385 -0.2939 0.664 -179.6456 179.9087 -0.4009 -47.1759 132.588 133.5871 -46.6491 -179.9613 0.4591 0.5616 -179.018 -179.7787 -0.2891 -0.3012 179.1884 -130.9677 48.8359 49.9016 -130.2948 1.1098 -179.3504 -179.7353 -0.1954 179.1692 -0.3025 0.0274 -179.4443 -0.2067 179.375 -179.5518 0.0299 -0.3114 -179.8031 179.9974 0.5057 179.8462 0.0562 0.0986 -179.6914 179.7602 -0.2506 0.2179 -179.7929 0.1089 -179.8694 179.5803 -0.398 179.9127 -0.0767 -0.0756 179.935 179.9265 -0.095 -0.0852 179.8933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9487 LenP2D= 29831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.53D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00295 0.00583 0.00833 0.01616 0.01752 0.01768 0.01856 0.01955 0.02008 0.02029 0.02058 0.02064 0.02071 0.02082 0.02085 0.02103 0.02103 0.02110 0.02118 0.02123 0.02125 0.02133 0.02156 0.02783 0.09521 0.10083 0.13733 0.15544 0.15880 0.15968 0.15995 0.16003 0.16006 0.16010 0.16024 0.16233 0.17108 0.20673 0.21871 0.22121 0.22274 0.22409 0.22869 0.23489 0.24250 0.24659 0.24911 0.24998 0.25006 0.25018 0.25070 0.25225 0.25932 0.26465 0.28758 0.30796 0.30992 0.33856 0.33965 0.33973 0.33980 0.34051 0.34321 0.34397 0.34722 0.34839 0.34882 0.36223 0.37825 0.41429 0.41627 0.41854 0.42630 0.44786 0.45135 0.45433 0.45868 0.45941 0.46289 0.47191 0.51421 0.57387 0.61424 0.90441 0.95924 1.04851 RFO step: Lambda=-8.93912462D-09. 1 2 0.00045920 0.00000009 0.00000006 0.00000002 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 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 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 3.44781 3.51379 3.03655 3.03635 3.52530 2.44039 2.43969 2.80098 2.69963 2.69691 2.77596 2.65907 2.65353 2.77004 2.70189 2.70355 2.65575 2.06718 2.65994 2.07080 2.59279 2.07570 2.06805 2.06770 2.07047 2.64913 2.64753 2.06670 2.66357 2.67064 2.06431 2.06469 1.84833 1.84795 1.70170 2.14269 1.93203 1.93295 2.17118 2.05358 2.05843 2.06807 2.15145 2.06366 2.06051 2.06017 2.16250 2.11431 2.14188 2.02699 2.11317 2.10241 2.06760 2.12111 2.08391 2.07816 2.20009 1.99945 2.08364 2.05471 2.10826 2.12015 2.04678 2.11258 2.12378 2.20017 2.00546 2.07754 2.10175 2.03371 2.14772 2.13644 2.07763 2.06910 2.07233 2.08449 2.12637 2.05945 2.13074 2.09299 2.06939 2.12852 2.08528 1.56579 -1.58018 -2.79419 0.34302 -0.35725 2.77996 3.14021 -0.00149 -0.00110 3.14038 -0.00572 3.13866 3.13987 0.00107 0.00604 -3.13846 -3.13934 -0.00066 0.00109 3.14099 -3.13651 0.00339 3.13165 0.00176 -0.00528 -3.13517 -3.13140 -0.00059 0.00554 3.13635 -3.11228 0.02634 0.03198 -3.11259 0.00394 -3.13988 -3.14015 -0.00079 3.14073 0.00244 0.00168 -3.13661 0.00527 3.13507 -3.13907 -0.00926 -0.00584 -3.13658 3.13866 0.00792 -3.13941 0.00527 0.00395 -3.13456 3.13898 -0.00233 -0.00046 3.14141 -0.00127 -3.14142 3.13703 -0.00312 -3.14078 0.00054 0.00093 -3.14094 -3.14157 -0.00139 -0.00009 3.14009 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00000 0.00000 3.44795 3.51401 3.03644 3.03625 3.52537 2.44041 2.43970 2.80090 2.69962 2.69690 2.77596 2.65906 2.65351 2.77003 2.70186 2.70356 2.65575 2.06718 2.65996 2.07079 2.59277 2.07570 2.06805 2.06770 2.07047 2.64910 2.64752 2.06670 2.66360 2.67065 2.06430 2.06469 1.84823 1.84799 1.70165 2.14272 1.93208 1.93294 2.17115 2.05360 2.05843 2.06809 2.15143 2.06366 2.06049 2.06015 2.16253 2.11434 2.14188 2.02696 2.11317 2.10240 2.06762 2.12110 2.08392 2.07816 2.20009 1.99945 2.08365 2.05470 2.10826 2.12017 2.04677 2.11260 2.12376 2.20014 2.00545 2.07759 2.10171 2.03368 2.14779 2.13643 2.07764 2.06911 2.07234 2.08451 2.12634 2.05942 2.13077 2.09299 2.06943 2.12851 2.08525 1.56666 -1.57933 -2.79344 0.34375 -0.35641 2.78079 3.14023 -0.00149 -0.00109 3.14038 -0.00578 3.13855 3.13984 0.00099 0.00611 -3.13843 -3.13930 -0.00066 0.00070 3.14067 -3.13687 0.00309 3.13167 0.00175 -0.00525 -3.13516 -3.13141 -0.00061 0.00551 3.13631 -3.11265 0.02604 0.03168 -3.11282 0.00393 -3.13985 -3.14021 -0.00082 3.14072 0.00238 0.00173 -3.13661 0.00528 3.13511 -3.13901 -0.00918 -0.00587 -3.13659 3.13866 0.00794 -3.13942 0.00519 0.00387 -3.13471 3.13901 -0.00230 -0.00047 3.14141 -0.00131 -3.14145 3.13704 -0.00309 -3.14077 0.00055 0.00095 -3.14092 -3.14155 -0.00138 -0.00009 3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.001924 0.000459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.885152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 18 3 4 5 10 8 8 20 12 13 14 15 16 17 18 19 15 23 16 24 17 25 26 27 28 21 22 29 21 22 30 31 1.8245 1.8594 1.6069 1.6068 1.8655 1.2914 1.291 1.4822 1.4286 1.4271 1.469 1.4071 1.4042 1.4658 1.4298 1.4307 1.4054 1.0939 1.4076 1.0958 1.372 1.0984 1.0944 1.0942 1.0956 1.4019 1.401 1.0936 1.4095 1.4132 1.0924 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 6 6 7 12 12 13 2 2 15 17 17 18 9 9 15 9 9 16 9 9 17 10 10 12 10 10 13 11 11 14 1 1 11 11 11 22 8 8 21 18 18 20 19 19 20 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 10 5 10 10 7 20 20 13 14 14 15 16 16 18 19 19 15 23 23 16 24 24 17 25 25 12 26 26 13 27 27 14 28 28 11 21 21 22 29 29 21 22 22 20 30 30 20 31 31 105.9013 105.8799 97.5005 122.7673 110.6971 110.7499 124.3994 117.6614 117.9392 118.4916 123.2688 118.2391 118.0586 118.0388 123.902 121.1411 122.7206 116.1382 121.0759 120.4589 118.465 121.5305 119.3995 119.0699 126.0559 114.5601 119.3839 117.7265 120.7941 121.4759 117.2719 121.0417 121.6834 126.0607 114.9046 119.0345 120.4213 116.5233 123.0553 122.4092 119.0396 118.5509 118.7355 119.4326 121.8319 117.9981 122.0824 119.9196 118.5672 121.9549 119.4778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 6 6 7 7 13 13 14 14 12 12 14 14 12 12 13 13 2 2 16 16 2 2 15 15 18 18 19 19 17 17 19 19 17 17 18 18 9 9 23 23 9 9 24 24 9 9 25 25 1 1 11 11 11 11 29 29 8 8 22 22 8 8 21 2 2 2 2 2 2 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 10 10 10 10 10 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 15 16 15 16 15 16 21 22 21 22 15 23 15 23 16 24 16 24 17 25 17 25 12 26 12 26 13 27 13 27 14 28 14 28 1 21 1 21 22 29 22 29 10 26 10 26 10 27 10 27 11 28 11 28 20 30 20 30 20 31 20 31 18 30 18 30 19 31 19 89.7134 -90.5376 -160.0954 19.6536 -20.4689 159.2802 179.921 -0.0853 -0.063 179.9306 -0.328 179.8322 179.9011 0.0613 0.3462 -179.8205 -179.8712 -0.0379 0.0626 179.9656 -179.7088 0.1941 179.4305 0.1011 -0.3026 -179.632 -179.4161 -0.0337 0.3171 179.6995 -178.3206 1.5091 1.8322 -178.338 0.2258 -179.9021 -179.9174 -0.0453 179.9506 0.1401 0.0963 -179.7142 0.3017 179.6263 -179.8553 -0.5308 -0.3345 -179.7126 179.8317 0.4536 -179.8747 0.3019 0.2265 -179.5969 179.8502 -0.1336 -0.0265 179.9897 -0.073 -179.9899 179.7384 -0.1785 -179.9533 0.0309 0.0532 -179.9626 -179.9985 -0.0795 -0.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.6705031999998 AuxInfo=1/0/N:14,12,13,17,19,22,15,16,21,9,11,20,10,18,1,3,8,6,7,4,5,2/E:(2,3)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:31ClSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2;;s9;s9;s9;s10s12;s10s13;s11s14;s1s11;s11;s8;s18s20;s19s20;s12;s13;s14;s15;s16;s17;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.782941 0.000000 9.097552 1.582286 0.000000 9.831583 1.431250 2.367584 0.000000 8.914847 1.431096 2.367699 2.518007 0.000000 6.242711 13.086738 13.397672 13.661633 13.723299 0.000000 5.230540 13.198685 13.517435 13.962172 13.628602 2.164793 0.000000 5.169561 12.539704 12.855598 13.218216 13.075519 1.219188 1.218499 0.000000 4.970319 4.518230 5.083552 5.204660 5.206322 8.586145 8.759311 8.049684 0.000000 7.237122 1.718706 2.562575 2.600903 2.601429 11.373033 11.502558 10.828836 2.799526 0.000000 2.702802 8.277950 8.593862 9.028504 8.826437 4.958652 4.966108 4.282548 3.843825 6.577557 0.000000 4.833019 4.003279 4.583546 5.004019 4.350892 9.408124 9.286859 8.727397 1.405282 2.422375 4.493532 0.000000 6.325584 4.002373 4.583895 4.347273 5.004212 9.325374 9.758061 8.937041 1.406662 2.422465 4.871218 2.433140 0.000000 4.070777 5.991830 6.504083 6.635594 6.644563 7.123084 7.337795 6.596651 1.473702 4.273143 2.472345 2.503630 2.486530 0.000000 6.097567 2.705441 3.376949 3.859348 2.965812 10.781638 10.675768 10.115923 2.424920 1.399533 5.865334 1.395713 2.801499 3.779785 0.000000 7.332379 2.705163 3.375860 2.963859 3.860057 10.708309 11.085474 10.295357 2.424991 1.400473 6.156939 2.801284 1.394691 3.767656 2.425352 0.000000 2.993350 6.825227 7.137274 7.623129 7.377136 6.405698 6.404906 5.752833 2.474208 5.135946 1.470520 3.070985 3.610822 1.339180 4.420047 4.807852 0.000000 1.716426 9.161755 9.480407 10.033640 9.537238 4.710351 4.124840 3.757834 4.870354 7.497705 1.409435 5.214782 6.052788 3.604733 6.588645 7.266465 2.493546 0.000000 3.999783 8.982003 9.289386 9.561412 9.689284 4.128568 4.727620 3.770538 4.518408 7.276060 1.404882 5.456918 5.239747 3.095939 6.781713 6.607124 2.508136 2.420192 0.000000 3.977547 11.061484 11.377412 11.759632 11.600268 2.312356 2.313834 1.483865 6.581654 9.352886 2.798692 7.253653 7.502069 5.138988 8.639322 8.846803 4.268978 2.398749 2.414923 0.000000 2.682527 10.529860 10.849144 11.363313 10.920460 3.572218 2.733309 2.489593 6.169982 8.852449 2.449497 6.589990 7.281981 4.820479 7.970833 8.548628 3.785262 1.393817 2.817491 1.402338 0.000000 4.507878 10.370457 10.678724 10.942665 11.053542 2.734553 3.574845 2.492292 5.888838 8.661130 2.432804 6.781712 6.610553 4.442494 8.130186 7.986871 3.786600 2.791462 1.395239 1.402536 2.446317 0.000000 3.973072 4.863851 5.387814 5.966452 4.972714 9.088847 8.732365 8.296385 2.167951 3.410473 4.190909 1.090551 3.422428 2.725689 2.158470 3.891787 2.893241 4.636025 5.352341 6.848507 6.012842 6.583012 0.000000 6.736902 4.861178 5.383694 4.967631 5.965584 8.936224 9.602767 8.684294 2.169562 3.409399 4.882947 3.422151 1.089726 2.698559 3.891221 2.156058 3.843246 6.186496 4.950870 7.308756 7.295019 6.265634 4.325153 0.000000 4.646970 6.521133 7.174784 6.981725 7.231752 6.816114 7.237790 6.414430 2.175226 4.831121 2.740756 3.333898 2.776175 1.095238 4.514608 4.121340 2.132073 3.915982 2.962783 5.034917 4.937143 4.206701 3.613862 2.650516 0.000000 6.353022 2.862483 3.459083 4.194897 2.588793 11.489388 11.207420 10.743435 3.418453 2.169691 6.548136 2.160862 3.898883 4.662269 1.097446 3.421219 5.136076 7.096194 7.586123 9.280139 8.481791 8.897744 2.484277 4.988593 5.440757 0.000000 8.364595 2.860616 3.454645 2.585611 4.193952 11.367189 11.896998 11.044289 3.419011 2.169911 7.010195 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5.442415 5.440475 8.690867 8.960252 8.154783 0.000000 7.588557 1.865510 2.800561 2.860255 2.861075 11.486717 11.707076 10.941843 2.797515 0.000000 2.831054 8.503726 8.945286 9.334446 9.044176 5.058746 5.058915 4.325994 3.903326 6.653169 0.000000 5.182055 4.121630 4.730450 5.245108 4.534413 9.542193 9.502086 8.851297 1.428581 2.407302 4.526841 0.000000 6.735298 4.118037 4.734353 4.531985 5.237826 9.457912 9.994522 9.078700 1.427144 2.400906 5.011620 2.454122 0.000000 4.482838 6.130823 6.642871 6.851006 6.876322 7.221957 7.552078 6.704931 1.468977 4.265467 2.529614 2.549732 2.485660 0.000000 6.439906 2.815950 3.548378 4.110029 3.145287 10.932336 10.903260 10.255738 2.467488 1.407119 5.930455 1.405362 2.835243 3.830750 0.000000 7.761268 2.813287 3.555403 3.139478 4.105515 10.861332 11.342808 10.458080 2.473674 1.404186 6.316324 2.845275 1.407582 3.793337 2.481106 0.000000 3.127965 7.059311 7.536349 7.948555 7.581396 6.499696 6.490450 5.791653 2.532378 5.220047 1.465843 3.061387 3.783296 1.372043 4.464643 4.997317 0.000000 1.824502 9.487307 9.911340 10.442495 9.848902 4.784608 4.167208 3.764069 5.052523 7.681438 1.429780 5.387123 6.283494 3.810348 6.775503 7.519164 2.522038 0.000000 4.131559 9.174865 9.597837 9.816271 9.899477 4.177580 4.797528 3.776518 4.516909 7.310498 1.430655 5.453844 5.320062 3.048503 6.816522 6.712791 2.542170 2.427612 0.000000 4.069614 11.327047 11.723440 12.088016 11.883686 2.375274 2.378417 1.482216 6.686844 9.468210 2.843784 7.369484 7.652316 5.246260 8.773743 9.018689 4.309484 2.409784 2.419441 0.000000 2.752880 10.854697 11.258669 11.764530 11.244828 3.643796 2.766392 2.488469 6.345914 9.032715 2.489181 6.771074 7.499018 5.014490 8.165412 8.788408 3.823603 1.401859 2.826796 1.409501 0.000000 4.636884 10.575834 10.977025 11.200882 11.287520 2.777572 3.655222 2.500583 5.917523 8.711500 2.481559 6.821753 6.695467 4.448814 8.197109 8.094846 3.831613 2.813222 1.401012 1.413243 2.466818 0.000000 4.291253 4.969317 5.507359 6.206697 5.115222 9.236000 8.949962 8.425019 2.195866 3.396383 4.180052 1.093903 3.453138 2.803490 2.153396 3.939093 2.787904 4.783936 5.323131 6.959875 6.185741 6.614806 0.000000 7.151767 4.976740 5.525667 5.125755 6.207549 9.061019 9.839459 8.825891 2.184713 3.397056 5.051346 3.448111 1.095819 2.681696 3.931060 2.163559 4.053691 6.424867 5.056588 7.464131 7.515006 6.361306 4.363348 0.000000 5.216187 6.630711 7.123223 7.134535 7.549484 6.847336 7.507492 6.520219 2.169269 4.799581 2.783191 3.485846 2.613580 1.098411 4.636755 4.020368 2.137269 4.199382 2.744281 5.135408 5.203435 4.094622 3.876510 2.336398 0.000000 6.679550 2.931211 3.601038 4.422405 2.696698 11.657007 11.447324 10.896522 3.466825 2.180446 6.604625 2.186038 3.929340 4.731546 1.094367 3.463967 5.158035 7.281954 7.618776 9.422849 8.683773 8.969909 2.498327 5.025146 5.620155 0.000000 8.803973 2.932354 3.617539 2.691410 4.420076 11.535308 12.169805 11.224701 3.472348 2.180258 7.201662 3.939240 2.190061 4.675057 3.465990 1.094180 5.951094 8.463407 7.451139 9.816224 9.688962 8.800982 5.032954 2.514857 4.709777 4.356386 0.000000 2.568892 6.874449 7.349132 7.936660 7.181334 7.173217 6.838030 6.319006 2.777915 5.121521 2.168360 2.752967 4.182423 2.131228 4.117108 5.197713 1.095648 2.676694 3.481462 4.863262 4.077216 4.649390 2.115792 4.689632 3.103934 4.610072 6.236282 0.000000 5.010039 8.698145 9.121547 9.197185 9.566976 4.822984 5.760498 4.648253 4.136221 6.856303 2.182162 5.285777 4.678595 2.742166 6.565284 6.085856 2.767782 3.425153 1.093648 3.406689 3.920382 2.150236 5.377801 4.240283 2.075051 7.470620 6.715959 3.841230 0.000000 2.884775 11.639700 12.033549 12.621256 11.922841 3.971758 2.425296 2.690209 7.239955 9.851281 3.484156 7.523233 8.455555 5.973164 8.892073 9.705296 4.708785 2.187521 3.918994 2.171627 1.092384 3.449689 6.828726 8.534630 6.244536 9.313921 10.640518 4.775621 5.012497 0.000000 5.728645 11.187109 11.574680 11.693087 12.001164 2.436994 3.981621 2.700707 6.578357 9.336488 3.478260 7.610113 7.180074 5.131853 8.950362 8.587240 4.725613 3.905502 2.185603 2.170403 3.446155 1.092586 7.508628 6.693068 4.575213 9.785990 9.192479 5.625002 2.502192 4.335410 0.000000 0.7519683 0.0636542 0.0596661 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 64033 LenC2= 9353 LenP2D= 29257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 230 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1850.00935124097 -1849.93231636265 0.077034878326 -1850.58040518396 -0.648088821315 -1850.56388526561 0.016519918351 -1850.66426888991 -0.100383624295 -1850.73774224998 -0.073473360070 -1850.75466288647 -0.016920636496 -1850.76416717813 -0.009504291662 -1850.76455189345 -0.000384715318 -1850.76457208108 -0.000020187631 -1850.76458032273 -0.000008241644 -1850.76454731885 0.000033003877 -1850.76455334517 -0.000006026317 -1850.76454896739 0.000004377772 -1850.76455429009 -0.000005322697 -1850.76455466642 -0.000000376331 -1850.76455468359 -0.000000017168 -1850.76455468457 -0.000000000982 -1850.76455468472 -0.000000000148 -1850.76455468471 0.000000000010 -1850.76455468 20 1.846710642085e+03 -8.123209339891e+03 2.543855023392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215208 IEndB= 215208 NGot= 402653184 MDV= 402519387 LenX= 402519387 LenY= 402454430 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. -9.26773310e-01 4.88816851e-01 2.03830159e-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 17 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.019317393 -0.041447258 -0.016437196 -0.097640389 0.003614915 0.013554233 0.014396692 0.054611527 -0.131807274 0.088890203 0.128553752 0.124309846 0.058792196 -0.190699853 -0.011103683 -0.035637505 0.083061596 0.034040386 -0.050018469 -0.079384771 -0.026924773 0.070941293 -0.003229409 -0.006123933 -0.011793162 0.002410233 0.001537985 -0.060397739 0.003557241 0.005356317 0.008230228 -0.000530805 -0.000779941 0.000282675 -0.004036164 -0.003863326 0.002046049 0.000986201 0.004316583 0.017702717 0.007160722 0.011579422 0.007111983 -0.015372243 -0.008731922 0.010330787 0.015566151 0.005013272 -0.016042778 -0.006197044 -0.013139314 -0.016976953 0.028138533 0.008440596 0.000286248 0.005268160 0.004561354 0.009998571 -0.000324968 -0.000707108 -0.011087430 -0.006202908 -0.001970706 -0.009412084 0.012045092 0.005977226 -0.001371213 -0.001985269 0.000081143 -0.001287406 0.002665901 0.001282076 -0.005016265 0.002331937 0.000300880 0.000705295 0.001168771 0.000879408 0.000483772 -0.001346360 -0.000615945 0.004697457 -0.001610491 0.001571261 0.001576948 0.000820485 -0.000698839 0.001038194 0.002961919 0.001263795 -0.000147309 -0.002555592 -0.001161824 0.190699853 0.039338682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1850.88537224197 -1850.88539827520 -0.000026033239 -1850.88539283740 0.000005437803 -1850.88539846920 -0.000005631801 -1850.88539859161 -0.000000122409 -1850.88539865983 -0.000000068223 -1850.88539866260 -0.000000002762 -1850.88539866268 -0.000000000085 -1850.88539866270 -0.000000000016 -1850.88539866275 -0.000000000055 -1850.88539866 10 1.844019563819e+03 -7.987520417678e+03 2.478152941115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215208 IEndB= 215208 NGot= 402653184 MDV= 402519387 LenX= 402519387 LenY= 402454430 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 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 -100.742879 -88.348753 -24.264485 -18.818895 -18.818867 -18.818384 -18.818282 -14.229600 -10.015346 -10.003954 -10.002258 -9.985435 -9.979237 -9.972828 -9.972693 -9.969210 -9.965586 -9.965282 -9.965049 -9.964439 -9.964247 -9.961730 -9.221853 -7.939463 -7.047688 -7.033826 -7.033482 -5.959340 -5.957823 -5.956596 -1.127780 -1.067078 -1.004321 -0.972860 -0.937473 -0.863942 -0.848594 -0.814881 -0.795018 -0.769968 -0.740701 -0.731481 -0.721693 -0.689592 -0.655785 -0.618787 -0.607628 -0.597108 -0.568686 -0.552178 -0.525209 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22400 0.97494 1.00965 1.09220 0.93017 1.80109 1.78703 1.79918 0.22719 0.22857 0.22786 0.90447 0.72281 0.87484 0.91131 0.66330 0.90328 0.74109 1.22730 0.97828 1.00463 1.17419 0.52913 1.79811 1.79626 1.79538 0.20867 0.20788 0.20940 0.71843 0.70358 0.67219 0.45462 0.26725 0.42337 1.13116 0.86131 1.02647 0.95749 1.38922 1.32743 1.12986 0.54897 0.52125 0.44978 1.13291 0.85880 0.98996 1.01170 1.19063 1.07312 0.98592 0.45752 0.40744 0.36720 1.13291 0.85880 0.99003 1.01177 1.23569 0.83168 1.18212 0.48128 0.28254 0.46768 1.13277 0.85881 0.99258 0.93040 1.31560 0.94708 1.02060 0.41930 0.24032 0.34172 1.13277 0.85881 0.99259 0.93073 1.21763 1.03287 1.03288 0.36653 0.28566 0.34756 1.15966 0.83047 0.89472 0.64228 1.00171 0.94781 0.96081 0.17477 0.09684 0.26406 1.17441 0.81389 0.76147 0.42307 0.91754 0.88486 0.78697 -0.13853 -0.24347 0.08629 1.17444 0.81387 0.75286 0.61598 0.76124 0.93627 0.87898 -0.05198 0.03642 0.20416 1.17438 0.81383 0.75831 0.41965 0.91975 0.88162 0.79493 -0.15463 -0.35110 0.07758 1.17437 0.81399 0.75238 0.57629 0.92016 0.89832 0.79376 0.08952 0.14044 0.20581 1.17439 0.81400 0.75400 0.56991 0.91598 0.89946 0.79232 0.07696 0.16749 0.21842 1.17438 0.81389 0.75334 0.56413 0.91146 0.90528 0.79014 0.01141 0.15995 0.21537 1.17438 0.81400 0.75452 0.55834 0.92117 0.90738 0.78614 -0.01223 0.13641 0.18510 1.17438 0.81401 0.75404 0.56587 0.93602 0.89216 0.78763 0.03189 0.09570 0.17733 1.17436 0.81389 0.75124 0.56178 0.90501 0.91812 0.79193 -0.00386 0.16637 0.21316 1.17448 0.81380 0.73777 0.76788 0.93087 0.78386 0.81843 0.11216 -0.00803 0.20144 1.17436 0.81398 0.75075 0.57899 0.93102 0.89542 0.78956 0.09948 0.11978 0.21098 1.17440 0.81397 0.76917 0.37154 0.77984 0.93076 0.86038 -0.07235 -0.16632 0.13539 1.17435 0.81396 0.75271 0.56937 0.92608 0.91030 0.79008 0.10473 0.15367 0.18718 1.17437 0.81400 0.75342 0.57087 0.92341 0.91454 0.78125 0.11794 0.14979 0.19646 0.51459 0.23859 0.51312 0.23867 0.51729 0.26035 0.50568 0.20511 0.50574 0.20338 0.51291 0.24378 0.51582 0.24608 0.50089 0.18401 0.50520 0.20152 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 Cl S F O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.025732 1.090243 -0.342932 -0.475183 -0.474490 -0.199175 -0.198026 0.026872 0.533513 -0.122233 0.665677 -0.365052 -0.382933 -0.299334 -0.225206 -0.229036 -0.292002 -0.332655 -0.364319 0.403220 -0.382432 -0.396058 0.246812 0.248214 0.222360 0.289216 0.290887 0.243306 0.238096 0.315099 0.293282 0.00000 -8.63835011e-01 4.43470203e-01 5.03049256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1956 1.1272 1.2786 2.7796 -245.9324 -136.2986 -144.3998 2.2781 3.5505 5.6612 -70.3888 39.2450 31.1438 2.2781 3.5505 5.6612 -190.0535 72.1321 51.1093 -37.2076 -4.6780 31.4175 -58.4411 16.8361 21.6083 13.6034 -25462.1199 -1296.0383 -549.9736 129.5244 -117.8174 -77.3974 -225.8058 -189.4341 -262.7129 -3475.6589 -3297.8742 -299.3797 -107.1736 -58.5726 -72.1352 0 -1850.8853987 4.895E-9 1.164E-5 -52.3323697,29.1776982,23.1546715,1.693738,2.639691,4.20898 C01 [X(C14H9Cl1F1N1O4S1)] -0.863835 0.4434702 0.5030493 @ 0.000004894 -0.000012973 -0.000005500 0.000055960 -0.000024313 0.000038243 0.000002289 0.000015757 -0.000012605 -0.000015177 -0.000019708 -0.000024499 -0.000010163 0.000035128 0.000002787 -0.000003799 -0.000001059 -0.000000101 -0.000000428 -0.000002699 -0.000000294 0.000017260 -0.000003843 -0.000002416 -0.000001113 -0.000000049 -0.000002652 -0.000044282 0.000003785 -0.000000205 0.000010145 -0.000006873 0.000004537 -0.000002551 0.000003043 0.000001902 -0.000002845 0.000000597 0.000002229 0.000000264 -0.000001232 -0.000001722 0.000007660 -0.000002734 0.000006548 0.000009925 0.000004182 -0.000007702 -0.000003551 0.000001382 -0.000000437 -0.000006742 0.000016752 0.000007148 -0.000005544 0.000001553 -0.000004011 -0.000026802 -0.000000948 0.000000028 0.000007039 -0.000003705 -0.000002060 0.000011112 -0.000002710 0.000000326 0.000000550 0.000000089 0.000000866 -0.000000697 0.000000922 -0.000000366 -0.000001213 0.000000224 0.000000595 0.000001319 0.000001697 0.000000492 -0.000002105 0.000001777 0.000000578 -0.000000776 -0.000000956 -0.000000499 -0.000001085 0.000000859 -0.000000367 0.000001125 -0.000002577 -0.000000345 -0.000000671 -0.000001369 -0.000000498 332.6705031999998 AuxInfo=1/0/N:14,12,13,17,19,22,15,16,21,9,11,20,10,18,1,3,8,6,7,4,5,2/E:(2,3)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:31ClSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2;;s9;s9;s9;s10s12;s10s13;s11s14;s1s11;s11;s8;s18s20;s19s20;s12;s13;s14;s15;s16;s17;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000278167 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H9ClFNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.6705031999998 0 1 AuxInfo=1/0/N:14,12,13,17,19,22,15,16,21,9,11,20,10,18,1,3,8,6,7,4,5,2/E:(2,3)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:31ClSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2;;s9;s9;s9;s10s12;s10s13;s11s14;s1s11;s11;s8;s18s20;s19s20;s12;s13;s14;s15;s16;s17;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4566.inp" -scrdir="/scratch/" chk=000278167-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 000278167 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 35 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000093 0.000033 0.126636 0.031052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.013633e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.4625531279 254 588 254 87 87 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 31 31 31 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 0 332.6705031999998 AuxInfo=1/0/N:14,12,13,17,19,22,15,16,21,9,11,20,10,18,1,3,8,6,7,4,5,2/E:(2,3)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:31ClSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2;;s9;s9;s9;s10s12;s10s13;s11s14;s1s11;s11;s8;s18s20;s19s20;s12;s13;s14;s15;s16;s17;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.252785 0.000000 9.675474 1.859418 0.000000 10.408021 1.606872 2.770686 0.000000 9.328745 1.606768 2.770218 2.821082 0.000000 6.390359 13.351603 13.723440 13.966860 14.032276 0.000000 5.282904 13.549695 13.925189 14.382195 13.992829 2.284357 0.000000 5.234526 12.802636 13.183113 13.538917 13.364269 1.291397 1.291027 0.000000 5.343446 4.662999 5.247005 5.442415 5.440475 8.690867 8.960251 8.154782 0.000000 7.588557 1.865510 2.800561 2.860255 2.861075 11.486716 11.707075 10.941843 2.797515 0.000000 2.831053 8.503726 8.945286 9.334446 9.044175 5.058746 5.058915 4.325994 3.903327 6.653169 0.000000 5.182055 4.121630 4.730449 5.245108 4.534412 9.542193 9.502086 8.851297 1.428581 2.407301 4.526841 0.000000 6.735297 4.118037 4.734352 4.531985 5.237826 9.457912 9.994522 9.078700 1.427144 2.400906 5.011620 2.454121 0.000000 4.482837 6.130823 6.642871 6.851006 6.876322 7.221957 7.552078 6.704930 1.468976 4.265466 2.529615 2.549732 2.485660 0.000000 6.439906 2.815950 3.548378 4.110029 3.145286 10.932336 10.903260 10.255738 2.467488 1.407119 5.930455 1.405361 2.835243 3.830750 0.000000 7.761267 2.813287 3.555403 3.139478 4.105515 10.861332 11.342807 10.458079 2.473674 1.404186 6.316324 2.845274 1.407582 3.793337 2.481105 0.000000 3.127964 7.059311 7.536349 7.948555 7.581395 6.499696 6.490450 5.791653 2.532378 5.220047 1.465843 3.061387 3.783296 1.372043 4.464643 4.997316 0.000000 1.824502 9.487307 9.911339 10.442495 9.848901 4.784608 4.167208 3.764069 5.052523 7.681438 1.429780 5.387124 6.283494 3.810348 6.775503 7.519164 2.522038 0.000000 4.131558 9.174865 9.597836 9.816271 9.899476 4.177580 4.797528 3.776517 4.516909 7.310497 1.430655 5.453844 5.320062 3.048503 6.816522 6.712791 2.542170 2.427612 0.000000 4.069614 11.327047 11.723440 12.088016 11.883685 2.375273 2.378417 1.482215 6.686844 9.468210 2.843784 7.369484 7.652316 5.246260 8.773743 9.018689 4.309484 2.409785 2.419441 0.000000 2.752880 10.854697 11.258668 11.764530 11.244827 3.643796 2.766392 2.488469 6.345913 9.032715 2.489180 6.771074 7.499018 5.014490 8.165412 8.788408 3.823603 1.401859 2.826796 1.409501 0.000000 4.636884 10.575835 10.977025 11.200882 11.287520 2.777572 3.655222 2.500583 5.917523 8.711500 2.481560 6.821754 6.695467 4.448815 8.197109 8.094846 3.831614 2.813223 1.401013 1.413243 2.466818 0.000000 4.291253 4.969316 5.507358 6.206697 5.115221 9.235999 8.949961 8.425019 2.195865 3.396382 4.180051 1.093903 3.453137 2.803489 2.153396 3.939092 2.787903 4.783935 5.323130 6.959875 6.185741 6.614807 0.000000 7.151767 4.976740 5.525667 5.125756 6.207550 9.061019 9.839458 8.825890 2.184713 3.397057 5.051347 3.448111 1.095819 2.681696 3.931060 2.163560 4.053691 6.424867 5.056588 7.464131 7.515006 6.361306 4.363347 0.000000 5.216187 6.630711 7.123223 7.134535 7.549484 6.847335 7.507492 6.520218 2.169269 4.799582 2.783192 3.485846 2.613580 1.098411 4.636755 4.020368 2.137269 4.199381 2.744281 5.135407 5.203434 4.094622 3.876510 2.336398 0.000000 6.679549 2.931212 3.601038 4.422406 2.696698 11.657006 11.447323 10.896521 3.466825 2.180446 6.604625 2.186037 3.929340 4.731545 1.094366 3.463967 5.158034 7.281954 7.618775 9.422849 8.683772 8.969909 2.498327 5.025146 5.620154 0.000000 8.803973 2.932353 3.617538 2.691409 4.420075 11.535309 12.169806 11.224701 3.472349 2.180258 7.201662 3.939239 2.190061 4.675057 3.465990 1.094180 5.951095 8.463407 7.451139 9.816224 9.688962 8.800983 5.032954 2.514858 4.709777 4.356385 0.000000 2.568892 6.874448 7.349132 7.936659 7.181334 7.173217 6.838030 6.319006 2.777915 5.121520 2.168360 2.752967 4.182423 2.131228 4.117108 5.197713 1.095648 2.676694 3.481461 4.863263 4.077216 4.649390 2.115791 4.689631 3.103933 4.610071 6.236282 0.000000 5.010039 8.698144 9.121546 9.197184 9.566976 4.822984 5.760498 4.648253 4.136221 6.856303 2.182162 5.285777 4.678594 2.742166 6.565284 6.085856 2.767783 3.425153 1.093649 3.406690 3.920383 2.150237 5.377801 4.240282 2.075050 7.470619 6.715959 3.841230 0.000000 2.884775 11.639700 12.033549 12.621256 11.922840 3.971757 2.425296 2.690209 7.239955 9.851281 3.484155 7.523233 8.455554 5.973164 8.892073 9.705296 4.708785 2.187520 3.918994 2.171627 1.092384 3.449689 6.828726 8.534629 6.244535 9.313921 10.640518 4.775620 5.012497 0.000000 5.728644 11.187108 11.574679 11.693086 12.001164 2.436994 3.981622 2.700706 6.578356 9.336487 3.478260 7.610113 7.180074 5.131853 8.950362 8.587240 4.725613 3.905502 2.185603 2.170404 3.446155 1.092586 7.508628 6.693067 4.575213 9.785989 9.192479 5.625002 2.502192 4.335410 0.000000 C14H9ClFNO4S 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 0 332.6705031999998 AuxInfo=1/0/N:14,12,13,17,19,22,15,16,21,9,11,20,10,18,1,3,8,6,7,4,5,2/E:(2,3)(7,8)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:31ClSFO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;;;s6s7;;s2;;s9;s9;s9;s10s12;s10s13;s11s14;s1s11;s11;s8;s18s20;s19s20;s12;s13;s14;s15;s16;s17;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7519683 0.0636542 0.0596661 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= 12561 NPrTT= 64033 LenC2= 9353 LenP2D= 29257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.46D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1850.06475143929 -1849.64284053848 0.421910900810 -1850.05494500150 -0.412104463019 -1849.36993567864 0.685009322862 -1850.82395078697 -1.454015108326 -1850.62889054443 0.195060242535 -1850.80575652506 -0.176865980628 -1850.84930698487 -0.043550459809 -1850.88341549739 -0.034108512520 -1850.88493047461 -0.001514977225 -1850.88523844160 -0.000307966989 -1850.88527608136 -0.000037639760 -1850.88527871769 -0.000002636327 -1850.88539892867 -0.000120210978 -1850.88540028831 -0.000001359642 -1850.88537681776 0.000023470551 -1850.88540158753 -0.000024769774 -1850.88540346128 -0.000001873747 -1850.88540352562 -0.000000064343 -1850.88540352993 -0.000000004312 -1850.88540353041 -0.000000000471 -1850.88540353072 -0.000000000311 -1850.88540353072 -0.000000000003 -1850.88540353 23 1.844019434614e+03 -7.987520236705e+03 2.478152845433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215620 IEndB= 215620 NGot= 402653184 MDV= 402518975 LenX= 402518975 LenY= 402454018 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652616 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= 640000000 NMat= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.51D-14 1.04D-09 XBig12= 2.55D+03 4.46D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.51D-14 1.04D-09 XBig12= 8.59D+02 5.51D+00. 93 vectors produced by pass 2 Test12= 1.51D-14 1.04D-09 XBig12= 2.33D+00 2.49D-01. 93 vectors produced by pass 3 Test12= 1.51D-14 1.04D-09 XBig12= 4.31D-03 1.05D-02. 91 vectors produced by pass 4 Test12= 1.51D-14 1.04D-09 XBig12= 2.78D-06 1.45D-04. 28 vectors produced by pass 5 Test12= 1.51D-14 1.04D-09 XBig12= 4.10D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.51D-14 1.04D-09 XBig12= 4.62D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 494 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 552.177 2.318 217.093 -6.554 0.410 89.812 1045.980 -31.848 607.828 -20.825 1.243 180.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2777.200S 2018-03-25T18:36:31.000+02:00 -100.74288 -88.34876 -24.26448 -18.81890 -18.81887 -18.81838 -18.81828 -14.22960 -10.01535 -10.00396 -10.00226 -9.98545 -9.97924 -9.97283 -9.97269 -9.96921 -9.96559 -9.96528 -9.96505 -9.96444 -9.96425 -9.96174 -9.22185 -7.93947 -7.04769 -7.03383 -7.03348 -5.95935 -5.95782 -5.95660 -1.12778 -1.06708 -1.00432 -0.97286 -0.93747 -0.86394 -0.84859 -0.81488 -0.79502 -0.76997 -0.74070 -0.73148 -0.72169 -0.68959 -0.65579 -0.61879 -0.60763 -0.59711 -0.56869 -0.55218 -0.52521 -0.51892 -0.49786 -0.49135 -0.48742 -0.47842 -0.46737 -0.46306 -0.45198 -0.44832 -0.44268 -0.43997 -0.43405 -0.43115 -0.40414 -0.40221 -0.39791 -0.39384 -0.37501 -0.36604 -0.35317 -0.34227 -0.33446 -0.33299 -0.32676 -0.31719 -0.30724 -0.30066 -0.29400 -0.29132 -0.28635 -0.28573 -0.28315 -0.27445 -0.27020 -0.25646 -0.24417 -0.16823 -0.15827 -0.13058 -0.09995 -0.09474 -0.09151 -0.06290 -0.05624 -0.02667 -0.01907 -0.00802 0.04066 0.04890 0.05255 0.06000 0.06750 0.07430 0.09143 0.10835 0.11480 0.11774 0.12417 0.12976 0.14531 0.15261 0.16208 0.16377 0.17302 0.18353 0.20670 0.21189 0.21907 0.22978 0.23087 0.23542 0.25348 0.25599 0.26497 0.27134 0.27513 0.28818 0.28975 0.29328 0.29626 0.30064 0.30601 0.31019 0.31295 0.31701 0.33338 0.34061 0.34214 0.34409 0.35104 0.35323 0.35868 0.36216 0.36812 0.37448 0.37755 0.38666 0.39023 0.40690 0.41252 0.41878 0.43370 0.43795 0.45705 0.47348 0.47651 0.48761 0.49913 0.49995 0.51246 0.51507 0.51544 0.52901 0.54007 0.55816 0.56804 0.57753 0.58287 0.59938 0.61485 0.61667 0.63708 0.65259 0.65693 0.65910 0.66922 0.67599 0.68000 0.69162 0.70051 0.71599 0.71844 0.73451 0.75130 0.76082 0.77637 0.79248 0.81774 0.83953 0.86244 0.87055 0.88338 0.89077 0.89842 0.89861 0.91915 0.92545 0.93375 0.95210 0.98222 0.99909 1.00472 1.01113 1.02540 1.05001 1.06768 1.11122 1.14027 1.16856 1.19615 1.22767 1.27068 1.29632 1.31266 1.34000 1.35331 1.37882 1.39498 1.42607 1.46960 1.52530 1.71965 1.73087 4.96609 5.01780 5.05413 5.84125 5.87721 5.90098 7.25596 8.81703 22.19632 22.33834 22.45243 22.48086 22.51493 22.52766 22.54622 22.57912 22.64407 22.67176 22.68599 22.70705 22.72389 22.74787 31.32325 41.38578 41.39194 41.43071 41.53824 52.84389 191.48483 217.72465 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 Cl S F O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.025698 1.090252 -0.342926 -0.475162 -0.474501 -0.199192 -0.198038 0.026911 0.533565 -0.122280 0.665567 -0.365007 -0.382966 -0.299417 -0.225221 -0.228965 -0.292077 -0.332754 -0.364132 0.403198 -0.382386 -0.396039 0.246789 0.248240 0.222391 0.289193 0.290869 0.243345 0.238080 0.315080 0.293282 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 Cl S F O O O O N C C C C C C C C C C C C C C -0.025698 1.090252 -0.342926 -0.475162 -0.474501 -0.199192 -0.198038 0.026911 0.533565 -0.122280 0.665567 -0.118217 -0.134727 -0.077026 0.063973 0.061904 -0.048732 -0.332754 -0.126052 0.403198 -0.067307 -0.102757 0.00000 -8.45496526e-01 -6.39399174e-01 -2.68602807e-01 5.52177332e+02 2.31827134e+00 2.17093314e+02 -6.55364231e+00 4.09854096e-01 8.98123439e+01 -7.9106 -3.2574 -2.0885 0.0016 0.0020 0.0024 5.2553 22.1881 31.2088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.2104 22.1811 31.1389 37.4153 49.8651 60.8553 100.5859 109.7399 129.5431 140.5423 163.8313 177.1521 187.5969 193.7452 235.5982 264.1305 288.3829 319.0220 320.6037 348.0510 365.3057 387.5056 405.3624 407.0521 447.2088 457.7603 490.0977 503.3646 536.1668 539.2674 556.6936 618.2042 623.2122 652.8606 686.5397 699.3414 710.8171 741.0043 783.0841 830.8642 835.4496 836.9084 848.3957 852.7884 872.2525 908.8629 926.8285 967.3267 982.4461 985.7904 986.2416 994.2371 998.9101 1024.0566 1049.9463 1100.6894 1120.6635 1135.1242 1192.4963 1195.3634 1209.7552 1250.3244 1275.4442 1291.0956 1306.1487 1331.6831 1362.7181 1386.2133 1401.1967 1408.2464 1409.0042 1458.2540 1476.5424 1571.6290 1578.3335 1585.1436 1597.7797 1637.5274 3107.8013 3139.1428 3142.3864 3154.8422 3160.2761 3169.2972 3172.8990 3189.3753 3191.0642 9.8998 10.0676 4.8117 10.7563 8.3779 10.4589 6.1706 10.5268 10.4669 3.3824 5.5227 10.8446 7.1125 8.8054 11.0807 8.6220 6.6995 9.8234 6.1093 11.2440 5.6948 7.7751 5.0457 4.0974 3.3049 10.2064 5.6589 3.9208 5.1711 4.9505 8.9294 7.1417 8.3700 7.0091 5.7300 9.4788 3.5138 3.2893 7.2913 1.3525 1.7979 2.6764 1.6183 14.9454 4.8485 2.1405 1.4336 1.3216 1.4174 1.8666 2.4368 14.0515 1.2096 2.9502 2.5316 2.9967 1.4033 1.4625 1.1469 2.9122 5.1694 1.6539 1.5218 1.8749 1.5828 1.3640 5.5936 6.0756 5.1491 5.4665 2.7986 2.4985 2.5525 8.0830 6.8518 5.7311 6.5796 5.1497 1.0906 1.0881 1.0894 1.0880 1.0889 1.0960 1.0976 1.0943 1.0946 0.0000 0.0029 0.0027 0.0089 0.0123 0.0228 0.0368 0.0747 0.1035 0.0394 0.0873 0.2005 0.1475 0.1947 0.3624 0.3544 0.3283 0.5891 0.3700 0.8025 0.4478 0.6879 0.4885 0.4000 0.3894 1.2601 0.8008 0.5853 0.8759 0.8482 1.6304 1.6081 1.9154 1.7602 1.5912 2.7314 1.0460 1.0641 2.6343 0.5501 0.7394 1.1045 0.6863 6.4038 2.1734 1.0417 0.7256 0.7286 0.8060 1.0687 1.3965 8.1837 0.7111 1.8229 1.6443 2.1390 1.0384 1.1103 0.9609 2.4517 4.4575 1.5234 1.4585 1.8413 1.5910 1.4252 6.1201 6.8786 5.9563 6.3873 3.2736 3.1303 3.2787 11.7631 10.0566 8.4844 9.8966 8.1360 6.2064 6.3172 6.3381 6.3801 6.4073 6.4864 6.5105 6.5582 6.5674 0.1083 3.7298 0.0906 3.0912 0.0810 0.1890 1.9736 1.0826 1.8092 2.0580 0.4264 4.8202 2.4345 0.0326 4.0153 14.3926 0.6425 1.1302 2.6787 5.7625 1.9770 0.2688 21.9510 17.8352 3.9852 76.8274 1.8280 27.5158 11.3300 14.3263 186.0155 1.6984 35.5284 23.8959 14.9252 43.5556 6.3092 0.4426 28.7296 3.7268 6.2884 16.1293 73.5417 152.5301 4.4401 5.4900 22.1292 12.9456 3.3010 15.9607 7.3833 71.7885 28.8240 21.8189 67.4843 44.5670 2.4302 11.1883 2.9418 264.3042 444.2856 36.4644 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