Gaussian 09 GINC-KIMIK2070 CBGUSER 000216249 EM64L-G09RevD.01 22-Nov-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 301.6646999999998 0 1 AuxInfo=1/0/N:18,20,19,17,9,12,15,10,16,14,11,13,1,6,7,8,4,5,3,2/E:(17,18)/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1/rA:36ClSOO1O1NN2NCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;;s6s7;s7s9;s8s10;s3s10;s3s11;s1s13;s14;s10;s16s17;s2;s9;s9;s12;s12;s15;s15;s6;s8;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10301.inp" -scrdir="/scratch/" chk=000216249.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 000216249 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 35 32 16 16 16 14 14 14 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 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 18 18 18 19 20 20 20 16 4 5 8 20 14 15 9 11 27 11 12 13 28 12 21 22 13 14 18 15 23 24 16 17 25 26 19 19 29 30 31 32 33 34 35 36 1.7225 1.4429 1.4399 1.7418 1.7442 1.3809 1.4612 1.5033 1.4433 1.0185 1.3071 1.4882 1.425 1.0388 1.5598 1.1039 1.1086 1.4094 1.4205 1.491 1.5003 1.1085 1.1076 1.4217 1.3973 1.109 1.108 1.3898 1.3974 1.085 1.1079 1.1009 1.0981 1.0924 1.1009 1.1037 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 4 4 5 5 8 14 9 9 11 11 2 2 13 6 6 6 12 12 21 13 13 14 6 6 7 7 7 7 9 9 23 8 8 10 3 3 10 3 3 3 11 11 25 1 1 13 14 14 19 10 10 10 30 30 31 16 16 17 2 2 2 34 34 35 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 5 8 20 8 20 20 15 11 27 27 12 13 28 28 12 21 22 21 22 22 14 18 18 7 15 15 9 23 24 23 24 24 10 16 16 10 17 17 11 25 26 25 26 26 13 19 19 19 29 29 30 31 32 31 32 32 17 33 33 34 35 36 35 36 36 121.0859 103.7558 108.9124 109.9253 109.3089 102.119 117.4743 105.3839 115.9347 116.1182 108.4328 123.8954 114.4549 112.9305 103.8315 112.9022 107.8953 112.3539 111.7216 108.0724 117.942 123.1496 118.9034 115.815 119.6591 124.3262 105.92 109.293 109.2487 111.9424 112.9561 107.4286 121.6077 119.681 118.6137 112.7871 124.2511 122.9564 103.9396 109.0614 109.2344 111.8339 111.2413 111.2378 120.0079 117.8613 122.1286 118.4715 122.0977 119.4296 110.1192 111.779 112.1785 106.3457 109.1925 107.0007 119.8789 120.1968 119.9231 112.6941 113.4225 112.9989 105.5748 105.6165 105.847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 5 5 20 20 4 4 4 5 5 5 8 8 8 15 15 14 14 14 11 11 11 27 27 27 9 9 27 27 12 12 11 11 11 2 2 28 28 6 6 6 21 21 21 22 22 22 14 14 18 18 13 13 18 18 13 13 13 14 14 14 6 6 6 7 7 7 8 8 10 10 3 3 10 10 1 1 13 13 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 13 28 13 28 13 28 34 35 36 34 35 36 34 35 36 10 17 11 25 26 12 21 22 12 21 22 7 15 7 15 6 15 9 23 24 10 16 10 16 7 23 24 7 23 24 7 23 24 8 16 8 16 3 17 3 17 30 31 32 30 31 32 3 25 26 3 25 26 1 19 1 19 19 29 19 29 17 33 17 33 16 33 16 33 -131.8823 13.3214 -1.0265 144.1772 114.9225 -99.8739 98.455 -141.6559 -21.1809 -35.8407 84.0485 -155.4765 -152.2366 -32.3475 88.1275 -179.8283 -0.6602 179.5593 -61.0216 60.7456 7.4086 -114.5439 126.0958 137.314 15.3615 -103.9988 -7.9593 176.9541 -137.7573 47.156 4.5596 179.3889 0.7085 -120.0584 122.6598 -59.3352 124.3085 155.0002 -21.3561 -5.1508 113.8825 -124.6967 117.1656 -123.8011 -2.3803 -121.1736 -2.1402 119.2806 -177.4626 -1.0686 3.3566 179.7506 -179.7869 1.0326 -0.5703 -179.7508 76.7245 -165.2979 -45.1065 -102.4488 15.5287 135.7202 -48.3062 -165.8186 69.1228 137.0508 19.5384 -105.5202 -3.5629 176.9873 179.9719 0.5221 -179.4629 0.944 -0.3769 -179.9701 -179.3155 0.2915 0.1455 179.7526 -0.2225 -179.8306 179.3818 -0.2263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 10739 LenP2D= 33274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.43D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00275 0.00320 0.00517 0.00753 0.00908 0.00920 0.01443 0.01473 0.01623 0.01807 0.01942 0.01990 0.02014 0.02056 0.02111 0.02129 0.02156 0.02180 0.02281 0.03144 0.04303 0.04686 0.05087 0.05601 0.05944 0.06648 0.06797 0.06907 0.07380 0.07529 0.07554 0.07735 0.08555 0.09477 0.09717 0.10861 0.11027 0.11120 0.11508 0.12072 0.13502 0.14121 0.14466 0.15823 0.15878 0.16002 0.16010 0.16028 0.16067 0.16104 0.16218 0.21413 0.22155 0.22328 0.22461 0.23720 0.24090 0.24503 0.24917 0.24953 0.25055 0.25285 0.25634 0.26558 0.27161 0.30772 0.32146 0.32538 0.32703 0.32735 0.32768 0.32823 0.32847 0.32883 0.33082 0.33136 0.33245 0.33332 0.33393 0.33558 0.33601 0.33854 0.33930 0.34542 0.35672 0.37186 0.37549 0.38359 0.40178 0.41270 0.41867 0.43174 0.44717 0.46065 0.46437 0.47368 0.50231 0.51222 0.61841 0.67621 0.99829 RFO step: Lambda=-5.99506554D-08. 1 2 3 0.00181449 0.00000191 0.00000000 0.00000150 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.45313 3.08290 3.07811 3.87842 3.59440 2.65627 2.79126 2.80509 2.63785 1.92631 2.48946 2.85122 2.67426 1.97195 2.97880 2.09542 2.08566 2.70512 2.69013 2.85317 2.84356 2.09072 2.08419 2.70635 2.67395 2.08700 2.09666 2.63868 2.67108 2.06485 2.09146 2.08158 2.08439 2.06562 2.07688 2.07244 2.07451 2.11911 1.92550 1.87028 1.89891 1.88855 1.71822 2.05305 1.89117 2.16042 2.12404 1.84118 1.97788 1.71807 1.92878 1.75875 1.94104 1.94833 1.95343 1.96398 1.89655 2.06800 2.11236 2.10281 2.03816 2.10108 2.14175 1.86190 1.89643 1.91473 1.94336 1.96446 1.88210 2.07671 2.13419 2.07144 2.00925 2.15100 2.12291 1.87493 1.94150 1.90779 1.90103 1.92732 1.91114 2.07792 2.07282 2.13236 2.09061 2.11983 2.07271 1.92525 1.93349 1.91749 1.87916 1.89442 1.91326 2.08071 2.10135 2.10100 1.84030 1.85955 1.85819 1.96734 1.96313 1.96405 -1.99896 0.03828 0.36597 2.40321 2.33112 -1.91482 1.11816 -3.07056 -0.97079 -1.19473 0.89974 2.99951 3.11507 -1.07365 1.02612 -3.09825 0.03612 3.10386 -1.10031 1.01226 0.22328 -1.84989 2.31188 2.88721 0.81404 -1.30737 -0.14762 3.06320 -2.82349 0.38734 -0.01436 3.05625 0.15968 -1.93729 2.29221 -1.39986 1.78655 2.97419 -0.12259 -0.23073 1.83577 -2.33161 1.83343 -2.38325 -0.26745 -2.30803 -0.24153 1.87427 -3.11451 -0.01611 0.02274 3.12115 -3.12760 0.02108 0.01830 -3.11619 1.57985 -2.62438 -0.50790 -1.56617 0.51279 2.62926 -0.61374 -2.71853 1.46537 2.60132 0.49653 -1.60275 -0.03642 3.09119 -3.13333 -0.00572 -3.13793 0.01411 -0.00402 -3.13517 -3.13253 -0.00805 0.02300 -3.13570 -0.01799 3.14070 3.11344 -0.01106 -0.00002 0.00007 0.00008 0.00000 0.00005 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00004 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00012 0.00011 -0.00016 0.00020 0.00000 -0.00008 0.00004 0.00002 0.00001 -0.00005 0.00004 -0.00016 0.00003 -0.00002 -0.00002 0.00002 0.00009 -0.00003 -0.00004 0.00009 -0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00006 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00024 -0.00064 -0.00016 0.00026 -0.00003 0.00037 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00004 -0.00028 -0.00005 0.00005 0.00002 -0.00008 0.00004 -0.00001 -0.00002 0.00004 -0.00008 0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00006 -0.00013 0.00007 -0.00001 -0.00002 0.00006 0.00012 -0.00018 0.00001 -0.00007 0.00006 0.00002 -0.00006 0.00011 -0.00001 0.00001 -0.00007 -0.00013 -0.00005 0.00018 -0.00005 0.00000 0.00005 0.00007 0.00002 0.00001 -0.00004 0.00005 -0.00011 -0.00006 0.00003 0.00003 -0.00014 0.00008 -0.00008 -0.00003 0.00001 0.00013 -0.00124 -0.00143 -0.00123 -0.00143 -0.00103 -0.00123 -0.00006 -0.00012 0.00003 -0.00023 -0.00029 -0.00013 -0.00066 -0.00072 -0.00056 0.00063 0.00062 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-0.00207 -0.00203 -0.00214 -0.00172 -0.00183 -0.00021 -0.00027 -0.00010 -0.00042 -0.00049 -0.00031 -0.00110 -0.00117 -0.00099 0.00061 0.00072 -0.00108 -0.00109 -0.00115 -0.00070 -0.00085 -0.00076 -0.00036 -0.00051 -0.00042 0.00024 0.00046 -0.00011 0.00010 0.00037 0.00015 -0.00080 -0.00097 -0.00087 -0.00012 0.00017 0.00016 0.00045 0.00090 0.00110 0.00103 0.00102 0.00122 0.00115 0.00099 0.00119 0.00112 0.00025 -0.00003 0.00032 0.00004 0.00019 0.00008 0.00012 0.00001 0.00081 0.00073 0.00061 0.00088 0.00080 0.00068 0.00183 0.00184 0.00199 0.00206 0.00206 0.00222 -0.00021 -0.00033 0.00007 -0.00005 -0.00018 -0.00029 -0.00007 -0.00018 -0.00006 0.00001 0.00006 0.00013 -0.00001 -0.00007 0.00011 0.00004 3.45320 3.08304 3.07824 3.87806 3.59467 2.65629 2.79117 2.80512 2.63786 1.92631 2.48938 2.85116 2.67428 1.97200 2.97887 2.09538 2.08569 2.70516 2.69011 2.85312 2.84367 2.09069 2.08423 2.70632 2.67396 2.08702 2.09664 2.63866 2.67110 2.06484 2.09149 2.08161 2.08439 2.06561 2.07689 2.07243 2.07450 2.11938 1.92454 1.87012 1.89935 1.88852 1.71872 2.05322 1.89121 2.16052 2.12406 1.84128 1.97797 1.71780 1.92879 1.75881 1.94108 1.94824 1.95352 1.96394 1.89651 2.06805 2.11231 2.10282 2.03817 2.10101 2.14180 1.86194 1.89655 1.91462 1.94343 1.96444 1.88202 2.07673 2.13425 2.07135 2.00921 2.15104 2.12291 1.87500 1.94148 1.90790 1.90100 1.92729 1.91104 2.07786 2.07279 2.13245 2.09058 2.11984 2.07271 1.92533 1.93351 1.91756 1.87904 1.89449 1.91312 2.08068 2.10135 2.10103 1.84016 1.85965 1.85806 1.96731 1.96316 1.96422 -2.00092 0.03621 0.36394 2.40107 2.32941 -1.91665 1.11795 -3.07083 -0.97089 -1.19515 0.89925 2.99919 3.11397 -1.07482 1.02513 -3.09763 0.03684 3.10278 -1.10140 1.01111 0.22258 -1.85074 2.31112 2.88685 0.81353 -1.30779 -0.14738 3.06366 -2.82360 0.38743 -0.01399 3.05640 0.15889 -1.93826 2.29133 -1.39998 1.78672 2.97436 -0.12214 -0.22983 1.83688 -2.33058 1.83445 -2.38203 -0.26630 -2.30704 -0.24034 1.87539 -3.11426 -0.01613 0.02306 3.12119 -3.12742 0.02116 0.01842 -3.11618 1.58065 -2.62365 -0.50729 -1.56529 0.51358 2.62995 -0.61191 -2.71670 1.46737 2.60338 0.49859 -1.60053 -0.03663 3.09086 -3.13326 -0.00577 -3.13811 0.01381 -0.00408 -3.13535 -3.13259 -0.00804 0.02306 -3.13557 -0.01800 3.14063 3.11354 -0.01102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.009542 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417348e-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 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 18 18 18 19 20 20 20 16 4 5 8 20 14 15 9 11 27 11 12 13 28 12 21 22 13 14 18 15 23 24 16 17 25 26 19 19 29 30 31 32 33 34 35 36 1.8273 1.6314 1.6289 2.0524 1.9021 1.4056 1.4771 1.4844 1.3959 1.0194 1.3174 1.5088 1.4152 1.0435 1.5763 1.1088 1.1037 1.4315 1.4236 1.5098 1.5047 1.1064 1.1029 1.4321 1.415 1.1044 1.1095 1.3963 1.4135 1.0927 1.1068 1.1015 1.103 1.0931 1.099 1.0967 1.0978 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 4 4 4 5 5 8 14 9 9 11 11 2 2 13 6 6 6 12 12 21 13 13 14 6 6 7 7 7 7 9 9 23 8 8 10 3 3 10 3 3 3 11 11 25 1 1 13 14 14 19 10 10 10 30 30 31 16 16 17 2 2 2 34 34 35 2 2 2 2 2 2 3 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 5 8 20 8 20 20 15 11 27 27 12 13 28 28 12 21 22 21 22 22 14 18 18 7 15 15 9 23 24 23 24 24 10 16 16 10 17 17 11 25 26 25 26 26 13 19 19 19 29 29 30 31 32 31 32 32 17 33 33 34 35 36 35 36 36 121.4159 110.3233 107.159 108.7996 108.206 98.4467 117.6311 108.3562 123.7829 121.6986 105.4917 113.3241 98.4382 110.5112 100.769 111.2135 111.6311 111.9234 112.528 108.6643 118.4876 121.0296 120.4823 116.7779 120.383 122.7134 106.6791 108.6575 109.706 111.3461 112.5555 107.8366 118.9868 122.2801 118.6846 115.1218 123.2431 121.6338 107.4255 111.2398 109.3083 108.9209 110.4276 109.5 119.0562 118.7636 122.1754 119.7829 121.4571 118.7574 110.3085 110.7808 109.8641 107.6679 108.542 109.6218 119.2158 120.3983 120.3787 105.4412 106.5445 106.4665 112.7205 112.4793 112.5319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4 4 5 5 20 20 4 4 4 5 5 5 8 8 8 15 15 14 14 14 11 11 11 27 27 27 9 9 27 27 12 12 11 11 11 2 2 28 28 6 6 6 21 21 21 22 22 22 14 14 18 18 13 13 18 18 13 13 13 14 14 14 6 6 6 7 7 7 8 8 10 10 3 3 10 10 1 1 13 13 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 13 28 13 28 13 28 34 35 36 34 35 36 34 35 36 10 17 11 25 26 12 21 22 12 21 22 7 15 7 15 6 15 9 23 24 10 16 10 16 7 23 24 7 23 24 7 23 24 8 16 8 16 3 17 3 17 30 31 32 30 31 32 3 25 26 3 25 26 1 19 1 19 19 29 19 29 17 33 17 33 16 33 16 -114.532 2.1932 20.9686 137.6938 133.5635 -109.7113 64.0659 -175.9301 -55.6221 -68.4528 51.5512 171.8592 178.4804 -61.5156 58.7924 -177.5164 2.0698 177.8381 -63.0431 57.9981 12.793 -105.9911 132.461 165.4252 46.6411 -74.9069 -8.4581 175.5086 -161.774 22.1927 -0.8226 175.1102 9.1492 -110.9985 131.3338 -80.2058 102.3617 170.4088 -7.0237 -13.2198 105.182 -133.5913 105.0479 -136.5502 -15.3236 -132.2407 -13.8388 107.3878 -178.4485 -0.9228 1.3029 178.8286 -179.1985 1.208 1.0487 -178.5448 90.5186 -150.3659 -29.1006 -89.735 29.3805 150.6458 -35.1649 -155.7605 83.9597 149.0445 28.4488 -91.831 -2.0867 177.1121 -179.5267 -0.3278 -179.7902 0.8083 -0.2303 -179.6317 -179.481 -0.461 1.3178 -179.6621 -1.0308 179.949 178.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.6646999999998 AuxInfo=1/0/N:18,20,19,17,9,12,15,10,16,14,11,13,1,6,7,8,4,5,3,2/E:(17,18)/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1/rA:36ClSOO1O1NN2NCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;;s6s7;s7s9;s8s10;s3s10;s3s11;s1s13;s14;s10;s16s17;s2;s9;s9;s12;s12;s15;s15;s6;s8;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324680 0.000000 5.855340 5.563030 0.000000 4.351298 1.442909 6.867013 0.000000 4.859557 1.439918 5.000736 2.510149 0.000000 8.528408 7.763308 2.793678 9.170509 7.183603 0.000000 9.114450 8.737804 3.481697 10.078072 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74381 1.22405 0.97439 1.00977 1.08591 0.92990 1.78634 1.80024 1.80248 0.22801 0.22718 0.22744 0.72174 0.89543 0.91890 0.58427 0.88135 0.95751 0.74091 1.22758 0.97453 1.00727 1.16584 0.34891 1.80093 1.79830 1.80002 0.20728 0.20894 0.20823 0.76092 0.72869 0.74845 0.20290 0.46129 0.37838 1.13227 0.85938 0.94008 0.90213 0.97524 1.19278 1.28522 0.17103 0.38467 0.45023 1.13253 0.85904 0.95833 1.01524 0.95459 1.22177 1.23710 0.25990 0.46757 0.45894 1.13253 0.85905 0.95849 1.02028 1.13123 1.19659 1.08828 0.37386 0.44037 0.34465 1.15938 0.83094 0.83938 0.76348 0.95615 1.05246 1.03609 0.15321 0.30958 0.28289 1.15985 0.83027 0.88941 0.76502 0.90007 0.91472 1.07668 0.03140 0.20934 0.31448 1.15924 0.83099 0.80777 0.87205 1.00321 0.92984 1.15796 0.28822 0.24687 0.49744 1.17435 0.81425 0.73396 0.62482 0.81610 0.89601 0.91332 0.12117 0.17098 0.15087 1.17429 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1.631403 7.151779 0.000000 4.909703 1.628867 4.979419 2.843403 0.000000 8.724614 8.036252 2.774953 9.585726 7.213643 0.000000 9.328817 9.085342 3.600588 10.510447 8.016412 2.311046 0.000000 3.101815 2.052371 4.840148 3.033069 3.003346 7.230707 8.426370 0.000000 10.169475 9.217928 4.168501 10.795051 8.290463 1.484387 2.475171 8.572902 0.000000 4.144950 3.584959 2.387753 4.956374 3.339125 4.890168 5.978151 2.452602 6.269998 0.000000 8.291407 8.005592 2.403577 9.462657 7.065401 1.395892 1.317365 7.228263 2.336021 4.781299 0.000000 10.535783 9.938801 4.583024 11.446578 8.880677 2.358511 1.508801 9.321087 1.576315 6.906664 2.252494 0.000000 2.816394 2.918015 3.702908 3.973402 3.188838 6.288544 7.264411 1.415157 7.688749 1.431490 6.102181 8.276298 0.000000 4.625275 4.826662 1.405639 6.108252 4.301662 4.142336 4.850032 3.743465 5.563961 1.423556 3.720161 5.945240 2.453491 0.000000 6.888815 7.082464 1.477069 8.432725 6.241148 2.517440 2.478372 6.171087 3.768813 3.742604 1.504746 3.715421 4.919027 2.466447 0.000000 1.827317 3.866610 4.202080 4.506269 4.092753 6.907237 7.539352 2.493683 8.347097 2.463378 6.476942 8.718370 1.432141 2.797970 5.100010 0.000000 4.102977 5.444585 2.481673 6.456573 5.008274 5.062645 5.295499 4.263706 6.470391 2.478243 4.349729 6.581124 2.849099 1.414993 2.869440 2.423704 0.000000 5.374288 3.612683 2.786452 5.194656 3.329374 4.606346 6.103578 2.896258 5.827578 1.509832 4.880135 6.743052 2.560661 2.546899 4.261034 3.859577 3.856527 0.000000 2.782879 5.046158 3.756316 5.757098 4.925457 6.408883 6.702938 3.774443 7.838224 2.863765 5.758234 7.993395 2.475993 2.446838 4.282592 1.396330 1.413472 4.373287 0.000000 5.780722 1.902077 6.466937 2.847864 2.864803 8.323294 9.733524 2.996159 9.376263 4.455342 8.599761 10.342902 4.118564 5.830720 7.923206 5.336732 6.733136 3.836148 6.523447 0.000000 10.439251 9.031831 4.495913 10.627094 8.029116 2.150373 3.129183 8.612642 1.108847 6.411771 2.997503 2.240428 7.842526 5.876591 4.345941 8.627968 6.912896 5.772072 8.244341 9.065511 0.000000 10.807150 9.926395 4.920438 11.519534 9.113192 2.151598 3.320391 9.157780 1.103686 6.922746 3.174256 2.244105 8.324382 6.271166 4.539522 9.003921 7.172957 6.418032 8.516417 9.960997 1.797488 0.000000 11.151660 10.832625 5.304690 12.331773 9.839992 3.011090 2.137417 10.073710 2.231235 7.649662 2.927214 1.106359 8.990972 6.621586 4.293933 9.351707 7.138835 7.556007 8.545405 11.245243 3.063605 2.414577 0.000000 11.204157 10.360589 5.278417 11.858238 9.182058 3.224223 2.148281 9.937349 2.243857 7.552063 3.068420 1.102907 8.923299 6.633898 4.471301 9.392621 7.285862 7.324233 8.687847 10.752139 2.428778 2.926521 1.785482 0.000000 6.883419 7.199715 2.140875 8.448055 6.216919 3.381545 2.629332 6.472808 4.433811 4.131028 2.135811 4.067332 5.164801 2.800783 1.104394 5.164015 2.865740 4.813095 4.217515 8.234370 4.918812 5.309911 4.678496 4.634311 0.000000 6.798309 7.552879 2.120492 8.839631 6.898378 3.002867 3.027173 6.375066 4.277910 4.053408 2.158857 4.201360 5.081794 2.737580 1.109505 5.081730 2.800775 4.736877 4.138812 8.420892 5.032439 4.848370 4.530859 5.092364 1.807965 0.000000 8.189005 7.283220 2.461650 8.858893 6.578513 1.019358 3.232469 6.450270 2.219287 4.222979 2.117298 3.340336 5.627786 3.725859 2.757242 6.397445 4.834779 3.753967 6.085689 7.445182 2.568693 2.712884 4.004740 4.124853 3.710894 3.231537 0.000000 2.493874 2.435097 5.689565 2.816834 3.640405 8.154309 9.274195 1.043513 9.528860 3.325622 8.088755 10.230354 2.031368 4.479308 6.941093 2.559794 4.734157 3.925698 3.948398 3.477074 9.611404 10.101942 10.950743 10.868210 7.188263 7.050594 7.396762 0.000000 4.945465 6.481335 2.766553 7.471258 5.921037 4.979315 4.796125 5.356305 6.307862 3.472786 4.042483 6.177250 3.941590 2.193139 2.550831 3.406583 1.092673 4.738853 2.162852 7.780703 6.860334 7.014030 6.636302 6.884971 2.341396 2.314093 4.969251 5.805474 0.000000 5.813568 3.347976 3.165875 4.969324 2.676545 4.875899 6.196048 3.301731 5.943177 2.159728 5.090952 6.807849 3.087355 3.068310 4.587849 4.361477 4.353213 1.106752 4.881411 3.551806 5.707087 6.643593 7.725732 7.234751 4.971847 5.264581 4.098335 4.332839 5.190030 0.000000 6.209636 4.706500 2.416991 6.294196 4.328471 3.665977 5.408211 3.894564 4.862199 2.161731 4.156049 5.893842 3.423935 2.691236 3.791686 4.588044 4.080694 1.101526 4.860203 4.769146 4.851409 5.376748 6.664966 6.529634 4.529640 4.256526 2.744065 4.895503 4.793770 1.782768 0.000000 5.346544 3.352372 3.794526 4.873084 3.543433 5.461895 7.118038 2.507172 6.654329 2.151274 5.864791 7.683240 2.689750 3.405129 5.254589 4.089819 4.589321 1.103013 4.862088 3.192824 6.580945 7.133163 8.457878 8.291165 5.854161 5.613101 4.533276 3.492145 5.547175 1.793862 1.801669 0.000000 2.904509 5.880296 4.655301 6.380119 5.795246 7.210880 7.268650 4.656713 8.618036 3.956829 6.439451 8.630051 3.464005 3.440603 4.935757 2.165454 2.180690 5.466326 1.093077 7.450767 9.088993 9.290202 9.108725 9.323766 4.736728 4.664690 6.980418 4.648196 2.492010 5.955978 5.931831 5.933679 0.000000 6.563756 2.436997 7.202503 3.044452 3.101926 8.982098 10.312259 3.971676 9.941846 5.320276 9.245746 10.887498 5.027380 6.636612 8.634260 6.187979 7.540072 4.656554 7.346244 1.099039 9.530113 10.567419 11.839875 11.202343 8.871628 9.220258 8.134719 4.388609 8.559569 4.160440 5.558356 4.132006 8.249566 0.000000 6.106883 2.451251 5.787114 3.751116 2.982064 7.413850 8.949835 3.085499 8.417435 3.990197 7.803747 9.459632 3.993315 5.338006 7.256556 5.352852 6.407490 3.065847 6.413647 1.096688 8.087317 8.962335 10.353432 9.878248 7.662438 7.780174 6.508246 3.815458 7.419629 2.786480 3.876645 2.403594 7.420170 1.828025 0.000000 5.718868 2.450873 7.064822 2.990909 3.760025 8.942504 10.448624 3.055930 10.049631 4.912794 9.259996 11.062729 4.377380 6.329930 8.526246 5.517761 7.149843 4.393732 6.800493 1.097784 9.804233 10.561903 11.913747 11.543548 8.897695 8.909946 8.026101 3.289485 8.228430 4.343330 5.296904 3.558597 7.678888 1.826372 1.824976 0.000000 0.4928344 0.1251878 0.1058197 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= 233 234 234 234 234 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12880 NPrTT= 64012 LenC2= 10602 LenP2D= 32574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1712.77002811295 -1712.74037437491 0.029653738041 -1713.19043516791 -0.450060793005 -1713.19836814077 -0.007932972865 -1713.38329923419 -0.184931093413 -1713.38896871504 -0.005669480850 -1713.39313196568 -0.004163250641 -1713.39369541553 -0.000563449848 -1713.39374094089 -0.000045525368 -1713.39374334847 -0.000002407580 -1713.39353719809 0.000206150381 -1713.39353864040 -0.000001442310 -1713.39353767163 0.000000968776 -1713.39353987953 -0.000002207902 -1713.39353995395 -0.000000074419 -1713.39353995640 -0.000000002450 -1713.39353995662 -0.000000000225 -1713.39353995670 -0.000000000074 -1713.39353995667 0.000000000024 -1713.39353996 19 1.708958972388e+03 -7.767475610552e+03 2.478807910235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16189542e+00 -5.07309438e-01 2.03123352e+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 17 16 8 8 8 7 7 7 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 1 1 1 -0.047177001 0.016891381 -0.000246734 0.038863738 0.040382630 0.114203869 0.009297247 -0.003940419 0.001203078 -0.190249367 0.007741639 -0.027717919 0.117634518 -0.052038951 -0.143065534 0.002070866 -0.001723577 -0.021513871 -0.002493970 0.005967578 -0.012109857 0.016316325 0.047331907 0.014893053 0.005314877 0.002991384 0.015264461 0.002181350 0.007474124 -0.002713802 0.010641616 -0.003993200 0.012141685 0.003428492 0.001361621 -0.000912534 -0.001987506 -0.003147028 0.003785937 -0.007523794 -0.008720987 0.004032390 0.001219331 -0.003297476 -0.001802427 0.027414913 -0.013319360 0.000725470 0.004223516 0.003458338 -0.002116485 0.008264431 -0.012547981 0.001344556 0.001539989 0.007109998 -0.002063330 0.015353862 -0.046546932 0.068214717 -0.003163130 -0.000644011 -0.000070766 -0.000014949 -0.003145318 -0.002547335 -0.002240785 -0.001016909 -0.000271945 0.000024064 0.001728899 0.000428309 0.006395694 0.000794565 0.002852365 0.001486005 0.001551825 -0.001464851 -0.007026835 0.002367835 0.005157420 0.000919930 -0.010948513 -0.005286488 0.003810653 0.002628548 -0.001611360 -0.000667067 -0.000316369 0.002873416 -0.000724094 0.002594279 -0.000260601 -0.002159048 0.001015925 0.001839954 -0.001272204 0.000642588 -0.000081279 -0.001563491 0.001165428 -0.009736718 -0.003511962 0.003170379 -0.007588405 -0.004626214 0.006976157 -0.005778440 0.190249367 0.031329189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1713.48864947075 -1713.48869706271 -0.000047591964 -1713.48868742682 0.000009635891 -1713.48869785178 -0.000010424963 -1713.48869801629 -0.000000164512 -1713.48869815490 -0.000000138607 -1713.48869818258 -0.000000027683 -1713.48869818426 -0.000000001681 -1713.48869818462 -0.000000000352 -1713.48869818468 -0.000000000069 -1713.48869818472 -0.000000000040 -1713.48869818 11 1.707128435825e+03 -7.653871070943e+03 2.423691675117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 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 -100.720468 -88.292061 -18.814781 -18.776814 -18.775146 -14.046084 -14.020105 -13.977972 -9.986776 -9.979397 -9.978034 -9.972645 -9.972483 -9.958052 -9.943213 -9.942242 -9.935498 -9.933314 -9.925189 -9.900966 -9.199359 -7.884098 -7.024989 -7.011445 -7.011130 -5.904312 -5.902251 -5.900669 -0.991124 -0.974978 -0.904103 -0.886832 -0.865897 -0.803985 -0.784119 -0.779721 -0.726488 -0.723005 -0.708903 -0.671400 -0.647586 -0.634695 -0.597212 -0.571077 -0.558884 -0.549435 -0.521105 -0.503547 -0.488889 -0.472260 -0.459326 -0.446438 -0.441980 -0.437284 -0.433269 -0.430435 -0.424812 -0.407809 -0.400259 -0.387807 -0.387194 -0.379970 -0.374760 -0.368573 -0.359079 -0.355615 -0.344742 -0.341473 -0.338975 -0.327519 -0.306473 -0.296681 -0.289491 -0.286470 -0.275325 -0.270617 -0.252530 -0.251699 -0.245338 -0.218228 -0.215222 -0.208953 -0.184003 -0.132789 -0.057424 -0.052484 -0.033550 -0.030432 -0.022374 -0.020172 0.010634 0.028374 0.056295 0.064312 0.077919 0.084536 0.086442 0.093243 0.099178 0.102649 0.105439 0.117114 0.127440 0.133142 0.139297 0.145117 0.149939 0.152792 0.160576 0.168563 0.174574 0.189603 0.193778 0.199566 0.204633 0.213523 0.216056 0.224044 0.232150 0.234798 0.241509 0.248380 0.254764 0.256274 0.261500 0.263133 0.274663 0.280433 0.293027 0.306379 0.320652 0.328236 0.333815 0.344316 0.347415 0.355739 0.358806 0.360765 0.366629 0.370129 0.381223 0.383314 0.386522 0.398104 0.401012 0.417614 0.420421 0.425831 0.434702 0.452110 0.459960 0.480719 0.488385 0.499312 0.511985 0.518653 0.525671 0.538824 0.556677 0.566653 0.574235 0.586527 0.596081 0.606137 0.611416 0.628686 0.633943 0.655107 0.666047 0.683385 0.689763 0.700772 0.714569 0.727244 0.738075 0.746893 0.759116 0.786301 0.792875 0.801376 0.811917 0.817957 0.827791 0.852453 0.862227 0.885454 0.895038 0.915525 0.919585 0.930231 0.935379 0.943847 0.977379 0.993619 1.006789 1.027062 1.039569 1.041729 1.067529 1.081694 1.098410 1.115403 1.120077 1.146428 1.156529 1.160680 1.190511 1.201017 1.246234 1.252154 1.285211 1.300828 1.335091 1.352044 1.374791 1.389234 1.441061 1.512044 1.535385 1.789179 5.059402 5.067147 5.106452 5.864109 5.897585 5.912195 7.268320 8.825788 22.257119 22.442999 22.500478 22.514584 22.543056 22.559923 22.606264 22.622375 22.630710 22.641580 22.696164 22.774979 31.471284 31.496480 31.563695 41.396991 41.420566 41.544916 191.488894 217.731578 137.016867 121.098027 29.116066 29.119140 29.119273 22.047507 22.046505 22.047713 15.955733 15.955238 15.957367 15.955095 15.954324 15.953977 15.954483 15.959180 15.954321 15.954300 15.957969 15.955285 21.398315 18.405566 20.479532 20.497108 20.498074 17.467450 17.473817 17.476754 2.508640 2.600692 1.790406 2.861600 1.846894 2.192747 2.045304 2.095991 1.738180 1.853356 1.600035 1.934752 1.655027 1.613714 2.445942 1.582233 1.678007 1.656902 1.613675 1.602837 1.419411 1.380686 1.563957 1.292681 1.497200 1.832951 1.622989 1.081864 1.491157 1.227277 1.350876 1.656709 1.881371 1.490524 1.515587 1.600482 1.656986 1.196606 1.172365 1.360167 1.429605 1.619173 2.123568 1.484688 2.194235 1.960289 2.049290 1.660626 2.183795 2.286594 2.352046 1.750710 1.869884 1.890399 1.725550 2.737806 2.385069 2.091978 2.281437 2.493638 1.951127 2.511606 2.800699 1.803015 1.596891 1.416828 1.465123 1.660722 1.380521 1.329087 1.338416 1.258070 1.446845 1.201071 1.088443 1.197263 1.306844 1.662143 1.317499 1.380254 1.602442 1.334786 1.589457 2.091945 1.501231 1.309820 1.448935 1.385450 1.423990 1.389993 1.436919 1.218951 1.395218 1.579400 1.383180 1.870451 1.509352 1.387331 1.358230 1.268573 1.571252 2.089481 1.647159 1.822329 1.934678 1.402490 1.647850 1.505249 2.204792 2.172130 2.379720 1.749739 2.141102 2.189164 1.882387 2.296269 1.798692 2.254651 1.920360 2.147387 2.553231 2.253426 2.218616 2.197645 2.207060 2.030951 2.556917 2.656445 2.532103 2.419835 2.131672 2.285915 2.385089 2.163772 3.041565 2.535652 2.543887 2.484120 2.418093 2.371860 2.323154 2.754363 2.650757 2.617347 2.480924 2.476571 2.724810 2.462421 2.560104 2.637765 2.657877 2.729986 2.779092 2.659067 2.810857 2.809408 2.741988 2.882891 2.934902 2.962801 2.954868 2.979479 2.875186 2.870036 2.701045 2.886568 2.787600 2.661583 2.636097 2.908343 2.755949 2.913452 2.854025 2.819422 2.842630 2.982008 2.748124 3.369905 2.905287 2.911794 2.953896 2.866061 2.814410 2.942978 3.282525 3.280843 4.604920 3.709943 3.916979 3.993807 4.411647 5.385649 13.859148 13.873512 13.838480 16.515375 16.577637 16.513637 29.673684 34.877901 57.410052 57.411413 57.396076 57.409442 57.407106 57.409383 57.379998 57.385881 57.396523 57.395310 57.397006 57.384803 80.072867 80.067731 80.068852 105.857929 105.855539 105.841721 495.235949 561.963654 1.707128435825D+03 PT7657.100S 2017-11-22T19:29:12.000+01:00 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 Cl S O O O N N N 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 H H H 0.001285 1.230637 -0.293026 -0.565022 -0.545335 -0.383564 -0.091234 -0.793577 -0.415825 0.228323 0.162477 -0.474172 0.556776 0.274299 -0.351014 -0.439972 -0.370343 -0.853486 -0.238312 -0.826558 0.224133 0.234862 0.233723 0.232260 0.247292 0.229536 0.294081 0.351382 0.263052 0.293177 0.258362 0.208211 0.253073 0.294016 0.278896 0.291586 0.00000 -14.04608 -14.02011 -13.97797 -9.98678 -9.97940 -9.97803 -9.97264 -9.97248 -9.95805 -9.94321 -9.94224 -9.93550 -9.93331 -9.92519 -9.90097 -9.19936 -7.88410 -7.02499 -7.01145 -7.01113 -5.90431 -5.90225 -5.90067 -0.99112 -0.97498 -0.90410 -0.88683 -0.86590 -0.80398 -0.78412 -0.77972 -0.72649 -0.72301 -0.70890 -0.67140 -0.64759 -0.63470 -0.59721 -0.57108 -0.55888 -0.54944 -0.52111 -0.50355 -0.48889 -0.47226 -0.45933 -0.44644 -0.44198 -0.43728 -0.43327 -0.43044 -0.42481 -0.40781 -0.40026 -0.38781 -0.38719 -0.37997 -0.37476 -0.36857 -0.35908 -0.35561 -0.34474 -0.34147 -0.33898 -0.32752 -0.30647 -0.29668 -0.28949 -0.28647 -0.27532 -0.27062 -0.25253 -0.25170 -0.24534 -0.21823 -0.21522 -0.20895 -0.18400 -0.13279 -0.05742 -0.05248 -0.03355 -0.03043 -0.02237 -0.02017 0.01063 0.02837 0.05630 0.06431 0.07792 0.08454 0.08644 0.09324 0.09918 0.10265 0.10544 0.11711 0.12744 0.13314 0.13930 0.14512 0.14994 0.15279 0.16058 0.16856 0.17457 0.18960 0.19378 0.19957 0.20463 0.21352 0.21606 0.22404 0.23215 0.23480 0.24151 0.24838 0.25476 0.25627 0.26150 0.26313 0.27466 0.28043 0.29303 0.30638 0.32065 0.32824 0.33381 0.34432 0.34742 0.35574 0.35881 0.36076 0.36663 0.37013 0.38122 0.38331 0.38652 0.39810 0.40101 0.41761 0.42042 0.42583 0.43470 0.45211 0.45996 0.48072 0.48839 0.49931 0.51198 0.51865 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 22 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|22 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97485 1.00991 1.08918 0.93310 1.78497 1.79971 1.80265 0.22863 0.22760 0.22758 0.69747 0.88389 0.91904 0.62162 0.90256 0.96805 0.74111 1.22727 0.97862 1.00504 1.16284 0.57064 1.79563 1.79801 1.79606 0.20844 0.21038 0.20966 0.69089 0.69645 0.68257 0.26812 0.55676 0.42641 1.13231 0.85937 0.94143 0.91121 0.97034 1.19850 1.26397 0.18680 0.39118 0.43875 1.13289 0.85889 0.98206 1.01741 0.83664 1.19569 1.21681 0.29716 0.49596 0.49441 1.13288 0.85890 0.98129 1.02097 1.02521 1.16142 1.06596 0.39070 0.48103 0.41010 1.15918 0.83118 0.82471 0.72110 0.97932 1.08414 1.03810 0.19226 0.32753 0.26653 1.15989 0.83024 0.88967 0.77893 0.88609 0.94092 1.05067 0.00448 0.26592 0.30807 1.15986 0.83029 0.86968 0.90932 0.94767 0.93371 1.00668 0.17189 0.26872 0.43439 1.17436 0.81425 0.73444 0.62195 0.79506 0.90352 0.92081 0.09195 0.15749 0.16740 1.17438 0.81386 0.75671 0.41896 0.89057 0.87669 0.81136 -0.11067 0.01029 0.11299 1.17447 0.81396 0.78189 0.29303 0.90353 0.81966 0.81578 -0.03563 0.13432 0.10682 1.17437 0.81419 0.73722 0.64944 0.88144 0.88875 0.85454 0.13526 0.18582 0.15630 1.17435 0.81392 0.75762 0.34673 0.87691 0.86538 0.83944 -0.06384 -0.03068 0.07724 1.17442 0.81390 0.77217 0.32659 0.78345 0.89539 0.86196 -0.06254 0.03372 0.13109 1.17436 0.81409 0.74672 0.65152 0.76544 0.89705 0.94648 0.04008 0.13653 0.17884 1.17446 0.81387 0.73926 0.72886 0.77039 0.89923 0.87141 0.01088 0.08974 0.20823 1.17431 0.81412 0.74865 0.53846 0.92773 0.87882 0.83079 0.09215 0.11957 0.22841 1.17416 0.81429 0.72073 0.74107 0.94488 0.88065 0.91786 0.23195 0.17904 0.21393 1.17435 0.81406 0.75073 0.54077 0.89751 0.90917 0.81764 0.00884 0.15488 0.18538 1.17431 0.81423 0.73765 0.79359 0.97810 0.86232 0.84640 0.21535 0.17740 0.14546 0.51505 0.26194 0.51564 0.25522 0.51380 0.25760 0.51449 0.25136 0.50862 0.23986 0.50908 0.25923 0.49048 0.19920 0.48807 0.21287 0.51496 0.22286 0.50166 0.22758 0.50932 0.25771 0.50765 0.25076 0.51065 0.23092 0.50095 0.21081 0.50310 0.21570 0.50132 0.22073 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 Cl S O O O N N N 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 H H H -0.038643 0.975102 -0.293872 -0.527919 -0.528461 -0.424037 -0.114874 -0.532208 -0.381232 0.244866 0.192179 -0.477333 0.342939 0.269851 -0.351111 -0.306339 -0.353011 -0.818543 -0.253348 -0.744805 0.223009 0.229132 0.228600 0.234143 0.251516 0.231692 0.310319 0.299067 0.262179 0.270761 0.232972 0.241586 0.258428 0.288240 0.281201 0.277954 0.00000 1.26273729e+00 -3.66106821e-01 2.09189018e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2096 -0.9306 5.3171 6.2800 -146.0802 -119.2485 -137.0721 -3.1358 -4.8231 -13.9600 -11.9466 14.8851 -2.9385 -3.1358 -4.8231 -13.9600 294.2568 -16.6627 48.5653 35.7067 -55.6507 132.3735 26.8151 -1.0426 22.2361 33.0014 -10319.5034 -2096.1745 -675.5287 -382.9097 204.7284 88.8099 129.4777 255.0462 216.1179 -1889.8504 -1867.9459 -463.4847 -6.2623 -0.6105 -25.2908 0 -1713.4886982 5.055E-9 2.336E-5 -8.8820314,11.0667347,-2.1847032,-2.3313888,-3.5858889,-10.3789199 C01 [X(C12H16Cl1N3O3S1)] 1.2627373 -0.3661068 2.0918902 @ 0.000014926 -0.000003498 0.000006299 0.000036370 0.000034977 0.000014819 -0.000005292 0.000014812 -0.000019513 -0.000068010 0.000025708 0.000002896 0.000047663 -0.000023090 -0.000054744 -0.000008540 0.000006553 0.000019538 -0.000000274 -0.000026091 0.000077537 -0.000022993 -0.000025814 0.000055558 -0.000003956 -0.000037434 -0.000007214 -0.000002803 -0.000014724 0.000023560 0.000046038 0.000000316 -0.000098713 -0.000021583 0.000062348 -0.000022188 0.000022060 0.000031924 -0.000041083 0.000012978 -0.000005936 0.000009110 -0.000016283 -0.000007764 0.000035264 -0.000016855 0.000007705 0.000004977 0.000000004 -0.000001761 -0.000006559 -0.000021283 0.000032586 -0.000013704 -0.000004591 0.000004935 0.000000704 0.000008827 -0.000037980 0.000049429 0.000004339 0.000004127 0.000006330 0.000003138 0.000001543 -0.000000997 0.000006306 -0.000021266 -0.000012161 0.000000341 -0.000005816 -0.000015112 0.000007618 -0.000002549 0.000002016 0.000000380 0.000002208 -0.000009936 -0.000006911 -0.000008043 -0.000004871 -0.000011206 0.000013897 -0.000011041 -0.000000905 0.000006454 0.000011510 0.000001690 -0.000010557 -0.000004211 0.000001129 -0.000006881 0.000005992 0.000005445 -0.000011599 0.000004931 -0.000000545 0.000002337 0.000007200 -0.000002138 -0.000001899 -0.000004458 0.000001285 -0.000005157 -0.000004345 -0.000006365 0.000005428 -0.000006818 301.6646999999998 AuxInfo=1/0/N:18,20,19,17,9,12,15,10,16,14,11,13,1,6,7,8,4,5,3,2/E:(17,18)/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1/rA:36ClSOO1O1NN2NCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;;s6s7;s7s9;s8s10;s3s10;s3s11;s1s13;s14;s10;s16s17;s2;s9;s9;s12;s12;s15;s15;s6;s8;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216249 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H16ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6646999999998 0 1 AuxInfo=1/0/N:18,20,19,17,9,12,15,10,16,14,11,13,1,6,7,8,4,5,3,2/E:(17,18)/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1/rA:36ClSOO1O1NN2NCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;;s6s7;s7s9;s8s10;s3s10;s3s11;s1s13;s14;s10;s16s17;s2;s9;s9;s12;s12;s15;s15;s6;s8;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11262.inp" -scrdir="/scratch/" chk=000216249-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 000216249 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 35 32 16 16 16 14 14 14 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 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000047 0.082325 0.028324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.5622994834 248 568 248 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6646999999998 AuxInfo=1/0/N:18,20,19,17,9,12,15,10,16,14,11,13,1,6,7,8,4,5,3,2/E:(17,18)/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1/rA:36ClSOO1O1NN2NCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;;s6s7;s7s9;s8s10;s3s10;s3s11;s1s13;s14;s10;s16s17;s2;s9;s9;s12;s12;s15;s15;s6;s8;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.243780 0.000000 6.029263 5.728167 0.000000 4.208613 1.631403 7.151779 0.000000 4.909704 1.628868 4.979419 2.843404 0.000000 8.724613 8.036252 2.774952 9.585726 7.213643 0.000000 9.328816 9.085342 3.600588 10.510447 8.016412 2.311045 0.000000 3.101815 2.052372 4.840147 3.033069 3.003346 7.230707 8.426369 0.000000 10.169475 9.217929 4.168501 10.795052 8.290463 1.484388 2.475171 8.572902 0.000000 4.144950 3.584959 2.387752 4.956375 3.339124 4.890167 5.978150 2.452601 6.269998 0.000000 8.291406 8.005593 2.403578 9.462657 7.065401 1.395891 1.317365 7.228262 2.336021 4.781299 0.000000 10.535783 9.938802 4.583025 11.446579 8.880677 2.358512 1.508801 9.321088 1.576314 6.906664 2.252494 0.000000 2.816394 2.918015 3.702909 3.973402 3.188838 6.288544 7.264411 1.415156 7.688750 1.431491 6.102181 8.276299 0.000000 4.625275 4.826662 1.405639 6.108252 4.301662 4.142336 4.850032 3.743464 5.563962 1.423555 3.720161 5.945241 2.453491 0.000000 6.888815 7.082464 1.477069 8.432725 6.241148 2.517439 2.478372 6.171087 3.768812 3.742603 1.504745 3.715421 4.919028 2.466448 0.000000 1.827317 3.866609 4.202080 4.506268 4.092752 6.907236 7.539353 2.493682 8.347098 2.463378 6.476942 8.718370 1.432140 2.797970 5.100011 0.000000 4.102976 5.444585 2.481673 6.456573 5.008274 5.062644 5.295499 4.263705 6.470391 2.478243 4.349729 6.581124 2.849098 1.414992 2.869441 2.423704 0.000000 5.374288 3.612683 2.786453 5.194656 3.329373 4.606346 6.103578 2.896258 5.827579 1.509832 4.880135 6.743053 2.560661 2.546899 4.261034 3.859577 3.856527 0.000000 2.782878 5.046158 3.756316 5.757099 4.925457 6.408883 6.702937 3.774442 7.838224 2.863764 5.758234 7.993395 2.475992 2.446837 4.282592 1.396331 1.413471 4.373287 0.000000 5.780722 1.902077 6.466936 2.847864 2.864802 8.323294 9.733524 2.996160 9.376264 4.455342 8.599761 10.342903 4.118564 5.830720 7.923205 5.336732 6.733136 3.836148 6.523447 0.000000 10.439250 9.031831 4.495912 10.627094 8.029116 2.150373 3.129183 8.612641 1.108846 6.411771 2.997503 2.240428 7.842526 5.876590 4.345940 8.627967 6.912896 5.772072 8.244340 9.065510 0.000000 10.807150 9.926395 4.920439 11.519535 9.113192 2.151598 3.320391 9.157780 1.103686 6.922746 3.174256 2.244106 8.324383 6.271166 4.539522 9.003922 7.172958 6.418033 8.516417 9.960997 1.797487 0.000000 11.151659 10.832625 5.304690 12.331773 9.839991 3.011089 2.137416 10.073709 2.231234 7.649662 2.927214 1.106359 8.990972 6.621586 4.293933 9.351707 7.138835 7.556007 8.545404 11.245243 3.063605 2.414576 0.000000 11.204157 10.360590 5.278417 11.858239 9.182059 3.224223 2.148281 9.937349 2.243856 7.552063 3.068420 1.102907 8.923299 6.633898 4.471301 9.392621 7.285863 7.324234 8.687847 10.752140 2.428778 2.926521 1.785482 0.000000 6.883418 7.199714 2.140875 8.448055 6.216919 3.381544 2.629332 6.472807 4.433811 4.131028 2.135810 4.067332 5.164801 2.800783 1.104394 5.164016 2.865740 4.813095 4.217514 8.234369 4.918812 5.309911 4.678496 4.634311 0.000000 6.798309 7.552880 2.120493 8.839632 6.898378 3.002866 3.027173 6.375066 4.277910 4.053408 2.158857 4.201360 5.081794 2.737580 1.109506 5.081731 2.800776 4.736878 4.138812 8.420892 5.032439 4.848370 4.530859 5.092364 1.807966 0.000000 8.189005 7.283220 2.461650 8.858894 6.578513 1.019359 3.232469 6.450270 2.219287 4.222979 2.117298 3.340337 5.627787 3.725860 2.757242 6.397446 4.834779 3.753968 6.085688 7.445182 2.568692 2.712884 4.004739 4.124853 3.710894 3.231538 0.000000 2.493874 2.435097 5.689565 2.816835 3.640405 8.154308 9.274195 1.043513 9.528860 3.325621 8.088755 10.230354 2.031368 4.479307 6.941093 2.559794 4.734156 3.925697 3.948398 3.477074 9.611403 10.101942 10.950743 10.868210 7.188262 7.050594 7.396762 0.000000 4.945465 6.481335 2.766554 7.471258 5.921037 4.979315 4.796126 5.356304 6.307863 3.472786 4.042483 6.177251 3.941589 2.193139 2.550832 3.406583 1.092674 4.738853 2.162851 7.780703 6.860334 7.014030 6.636302 6.884972 2.341397 2.314094 4.969252 5.805474 0.000000 5.813568 3.347976 3.165874 4.969325 2.676544 4.875899 6.196048 3.301731 5.943177 2.159728 5.090953 6.807849 3.087355 3.068310 4.587849 4.361477 4.353213 1.106752 4.881411 3.551806 5.707087 6.643593 7.725731 7.234751 4.971846 5.264581 4.098335 4.332839 5.190031 0.000000 6.209636 4.706500 2.416991 6.294197 4.328471 3.665977 5.408211 3.894564 4.862200 2.161731 4.156049 5.893843 3.423935 2.691236 3.791686 4.588043 4.080694 1.101527 4.860202 4.769147 4.851409 5.376748 6.664966 6.529634 4.529640 4.256527 2.744066 4.895502 4.793770 1.782769 0.000000 5.346544 3.352373 3.794527 4.873084 3.543432 5.461896 7.118038 2.507172 6.654330 2.151275 5.864791 7.683241 2.689750 3.405129 5.254589 4.089818 4.589321 1.103013 4.862088 3.192824 6.580945 7.133163 8.457878 8.291166 5.854161 5.613102 4.533277 3.492144 5.547175 1.793863 1.801670 0.000000 2.904509 5.880296 4.655302 6.380120 5.795247 7.210880 7.268650 4.656713 8.618036 3.956829 6.439451 8.630051 3.464005 3.440603 4.935757 2.165455 2.180690 5.466326 1.093078 7.450767 9.088993 9.290202 9.108725 9.323766 4.736728 4.664690 6.980418 4.648196 2.492009 5.955979 5.931831 5.933680 0.000000 6.563756 2.436997 7.202503 3.044452 3.101926 8.982098 10.312259 3.971677 9.941847 5.320276 9.245746 10.887499 5.027381 6.636613 8.634260 6.187978 7.540072 4.656554 7.346244 1.099039 9.530113 10.567420 11.839875 11.202343 8.871628 9.220259 8.134719 4.388609 8.559570 4.160441 5.558356 4.132006 8.249567 0.000000 6.106883 2.451252 5.787113 3.751116 2.982063 7.413850 8.949834 3.085499 8.417435 3.990197 7.803746 9.459632 3.993315 5.338005 7.256555 5.352851 6.407489 3.065846 6.413646 1.096688 8.087317 8.962335 10.353432 9.878248 7.662437 7.780174 6.508246 3.815458 7.419629 2.786479 3.876645 2.403594 7.420170 1.828025 0.000000 5.718868 2.450872 7.064821 2.990909 3.760024 8.942504 10.448623 3.055931 10.049631 4.912794 9.259995 11.062729 4.377380 6.329929 8.526245 5.517760 7.149842 4.393731 6.800492 1.097784 9.804232 10.561902 11.913746 11.543547 8.897694 8.909946 8.026101 3.289485 8.228430 4.343329 5.296904 3.558596 7.678888 1.826371 1.824976 0.000000 C12H16ClN3O3S 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 0 301.6646999999998 AuxInfo=1/0/N:18,20,19,17,9,12,15,10,16,14,11,13,1,6,7,8,4,5,3,2/E:(17,18)/CRV:3.3,4.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1,18.1/rA:36ClSOO1O1NN2NCC3C3CC3C3CC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;;s6s7;s7s9;s8s10;s3s10;s3s11;s1s13;s14;s10;s16s17;s2;s9;s9;s12;s12;s15;s15;s6;s8;s17;s18;s18;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4928344 0.1251878 0.1058197 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= 12880 NPrTT= 64012 LenC2= 10602 LenP2D= 32574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1712.81797122242 -1712.15683493083 0.661136291585 -1712.85364152735 -0.696806596520 -1710.36424280887 2.489398718477 -1713.15439645708 -2.790153648208 -1713.34596910897 -0.191572651889 -1713.45637485179 -0.110405742823 -1713.47512075620 -0.018745904407 -1713.48444713879 -0.009326382587 -1713.48821460613 -0.003767467344 -1713.48852651024 -0.000311904109 -1713.48856047293 -0.000033962685 -1713.48856464551 -0.000004172578 -1713.48862948241 -0.000064836900 -1713.48862920371 0.000000278697 -1713.48862875763 0.000000446078 -1713.48863137230 -0.000002614668 -1713.48863217353 -0.000000801235 -1713.48863219085 -0.000000017317 -1713.48863219511 -0.000000004257 -1713.48863219535 -0.000000000238 -1713.48863219538 -0.000000000035 -1713.48863219535 0.000000000027 -1713.48863220 23 1.707128666008e+03 -7.653871540970e+03 2.423691943283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 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= 720000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 8.57D+02 1.81D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 5.60D+02 6.16D+00. 108 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.86D+00 2.84D-01. 108 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.31D-03 3.95D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.11D-07 6.01D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.74D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.81D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.095 -17.677 224.821 -5.702 10.367 129.630 603.076 -54.638 454.513 -12.241 2.800 296.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3627.900S 2017-11-22T19:44:28.000+01:00 -100.72046 -88.29207 -18.81478 -18.77681 -18.77514 -14.04608 -14.02011 -13.97797 -9.98676 -9.97939 -9.97803 -9.97264 -9.97249 -9.95805 -9.94320 -9.94225 -9.93549 -9.93330 -9.92519 -9.90096 -9.19935 -7.88410 -7.02498 -7.01144 -7.01113 -5.90432 -5.90226 -5.90067 -0.99112 -0.97498 -0.90410 -0.88683 -0.86589 -0.80398 -0.78412 -0.77971 -0.72648 -0.72301 -0.70890 -0.67140 -0.64759 -0.63469 -0.59721 -0.57108 -0.55888 -0.54943 -0.52111 -0.50354 -0.48889 -0.47226 -0.45932 -0.44644 -0.44198 -0.43728 -0.43327 -0.43044 -0.42481 -0.40781 -0.40026 -0.38781 -0.38719 -0.37997 -0.37476 -0.36857 -0.35908 -0.35561 -0.34474 -0.34147 -0.33897 -0.32751 -0.30647 -0.29669 -0.28949 -0.28647 -0.27532 -0.27061 -0.25253 -0.25169 -0.24533 -0.21823 -0.21522 -0.20895 -0.18401 -0.13279 -0.05742 -0.05248 -0.03355 -0.03043 -0.02237 -0.02018 0.01064 0.02839 0.05629 0.06432 0.07792 0.08453 0.08645 0.09324 0.09918 0.10264 0.10544 0.11711 0.12744 0.13315 0.13931 0.14512 0.14994 0.15281 0.16057 0.16859 0.17458 0.18960 0.19378 0.19957 0.20465 0.21358 0.21607 0.22407 0.23216 0.23482 0.24152 0.24835 0.25474 0.25629 0.26151 0.26313 0.27467 0.28046 0.29307 0.30641 0.32071 0.32824 0.33387 0.34432 0.34743 0.35576 0.35882 0.36079 0.36665 0.37012 0.38124 0.38338 0.38653 0.39811 0.40105 0.41763 0.42046 0.42583 0.43472 0.45212 0.45997 0.48072 0.48841 0.49934 0.51199 0.51867 0.52567 0.53888 0.55668 0.56667 0.57424 0.58653 0.59611 0.60616 0.61145 0.62869 0.63398 0.65510 0.66607 0.68342 0.68978 0.70080 0.71460 0.72725 0.73804 0.74687 0.75914 0.78630 0.79288 0.80139 0.81193 0.81797 0.82779 0.85246 0.86222 0.88545 0.89503 0.91553 0.91957 0.93023 0.93539 0.94385 0.97738 0.99363 1.00679 1.02706 1.03956 1.04178 1.06755 1.08172 1.09842 1.11543 1.12010 1.14644 1.15654 1.16073 1.19052 1.20104 1.24624 1.25215 1.28519 1.30085 1.33509 1.35203 1.37479 1.38925 1.44109 1.51203 1.53537 1.78922 5.05936 5.06714 5.10644 5.86413 5.89759 5.91217 7.26830 8.82580 22.25713 22.44300 22.50048 22.51458 22.54307 22.55993 22.60627 22.62238 22.63071 22.64159 22.69618 22.77499 31.47128 31.49649 31.56369 41.39699 41.42057 41.54492 191.48889 217.73158 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 Cl S O O O N N N 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 H H H -0.038674 0.974991 -0.294006 -0.527908 -0.528444 -0.423998 -0.114808 -0.532269 -0.381240 0.244540 0.192078 -0.477322 0.343219 0.270302 -0.351070 -0.306237 -0.353103 -0.818317 -0.253535 -0.744820 0.223014 0.229132 0.228593 0.234134 0.251508 0.231658 0.310329 0.299053 0.262187 0.270685 0.232918 0.241534 0.258466 0.288251 0.281196 0.277964 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 Cl S O O O N N N C C C C C C C C C C C C -0.038674 0.974991 -0.294006 -0.527908 -0.528444 -0.113669 -0.114808 -0.233217 0.070905 0.244540 0.192078 -0.014595 0.343219 0.270302 0.132096 -0.306237 -0.090915 -0.073180 0.004931 0.102591 0.00000 -1.16023880e+00 -9.00482939e-01 -1.98705518e+00 3.02094609e+02 -1.76769498e+01 2.24820689e+02 -5.70207954e+00 1.03670049e+01 1.29629651e+02 -9.9033 -5.2327 -3.0841 -0.0019 -0.0013 -0.0001 21.0726 30.9383 33.4066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9470 30.8994 33.3156 43.5011 54.7320 68.4447 97.1714 111.7361 136.6405 141.4496 146.5085 151.7106 153.8980 162.3876 184.2165 212.8127 238.3387 250.5096 258.6700 280.4657 309.7686 331.0112 338.0651 359.6792 378.9698 399.8592 420.8952 481.5349 506.4523 514.4779 560.8215 575.0846 585.4802 608.5413 627.1460 678.4460 717.7781 739.7946 759.6547 800.4968 806.5827 829.6410 830.8996 884.9140 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