Gaussian 09 GINC-KIMIK2065 CBGUSER 000178452 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.1342999999998 0 1 AuxInfo=1/0/N:19,12,15,20,17,16,18,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s18;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15847.inp" -scrdir="/scratch/" chk=000178452.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178452 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 79 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 11 12 12 12 15 15 15 16 17 17 18 19 19 19 20 20 20 13 14 20 9 26 10 14 15 13 14 11 17 16 18 9 11 12 21 10 22 13 16 23 24 25 27 28 29 30 18 31 19 32 33 34 35 36 37 1.8834 1.7298 1.8263 1.4296 0.9727 1.3439 1.3671 1.4469 1.3724 1.3145 1.3333 1.3478 1.3478 1.3479 1.5494 1.5207 1.537 1.0927 1.5167 1.094 1.3472 1.3616 1.0944 1.0958 1.0961 1.0936 1.0935 1.0896 1.0826 1.3775 1.0836 1.4887 1.0945 1.095 1.0946 1.0933 1.093 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 10 10 14 13 11 16 9 9 9 11 11 12 3 3 3 8 8 10 4 4 9 6 6 8 8 8 8 23 23 24 1 1 5 2 2 4 4 4 4 27 27 28 7 7 11 6 6 18 7 7 17 18 18 18 32 32 33 2 2 2 35 35 36 2 3 4 4 4 5 6 7 8 8 8 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 19 19 19 19 19 19 20 20 20 20 20 20 20 26 14 15 15 14 17 18 11 12 21 12 21 21 8 10 22 10 22 22 9 13 13 8 16 16 23 24 25 24 25 25 5 10 10 4 5 5 27 28 29 28 29 29 11 30 30 18 31 31 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 103.3434 108.1725 105.9455 126.8141 127.2404 104.7587 114.8478 116.0663 112.6126 110.8737 109.7845 110.5335 106.1234 106.6297 109.4584 107.1279 105.9612 113.1033 109.3274 111.5779 121.5971 107.6617 130.7412 116.301 124.3502 119.3488 111.784 111.4119 110.7208 108.04 107.2144 107.4659 122.6914 127.473 109.8356 122.6146 125.5869 111.7985 108.2623 108.2605 112.0187 110.6561 108.8175 108.8333 120.8019 115.5079 123.6903 121.9662 115.6253 122.4086 121.9677 117.5172 120.5151 110.3755 111.0467 110.3681 107.966 109.0502 107.9543 110.1791 109.0959 110.1815 108.8662 109.6133 108.8741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 26 26 26 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 13 13 17 17 11 11 18 18 16 16 11 11 11 12 12 12 21 21 21 9 9 12 12 21 21 9 9 9 11 11 11 21 21 21 3 3 8 8 22 22 4 4 9 9 6 6 8 8 6 6 31 31 7 7 7 17 17 17 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 18 18 14 14 20 20 20 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 13 13 14 14 11 11 17 17 16 16 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 4 5 35 36 37 8 10 22 9 13 9 13 2 5 2 5 27 28 29 27 28 29 1 10 2 4 8 16 18 31 11 30 17 19 3 10 22 3 10 22 3 10 22 6 16 6 16 6 16 23 24 25 23 24 25 23 24 25 4 13 4 13 4 13 1 5 1 5 7 30 7 30 7 19 7 19 32 33 34 32 33 34 179.9519 -0.0024 -60.5353 -179.9943 60.5356 53.5901 -69.3902 171.374 179.9513 -0.0012 -0.0382 -179.9908 -179.9818 -0.0218 0.0077 179.9677 -59.993 60.0103 -179.9821 120.0197 -119.9771 0.0305 179.983 -0.0351 179.9932 0.0347 -179.9869 -0.0196 0.0213 179.9955 0.0064 179.9524 -0.0042 -179.9731 56.7078 176.0682 -58.9487 -178.856 -59.4957 65.4874 -61.2962 58.0641 -176.9527 59.901 -120.0681 -64.722 115.3089 -179.9606 0.0704 63.3905 -57.6027 -177.1421 -171.0002 68.0066 -51.5328 -56.0796 -177.0728 63.3877 -115.6897 64.2507 123.6169 -56.4427 -0.1389 179.8014 -179.9964 0.0227 0.0569 -179.924 0.0061 -179.9354 179.9725 0.031 -0.0104 179.9576 -179.9827 -0.0147 -119.7688 -0.0674 119.6143 60.2618 179.9632 -60.3551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 10646 LenP2D= 33742. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.03D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00208 0.00238 0.00286 0.00376 0.00494 0.00628 0.00889 0.00923 0.01459 0.01586 0.01625 0.01836 0.02127 0.02317 0.02380 0.02414 0.02449 0.02502 0.02541 0.02679 0.03083 0.04141 0.04560 0.04766 0.05441 0.05495 0.05624 0.05858 0.07290 0.07443 0.07490 0.07652 0.08274 0.10049 0.10387 0.14025 0.15455 0.15948 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16018 0.16056 0.16116 0.16195 0.16209 0.16391 0.16589 0.18027 0.18478 0.19199 0.20453 0.21321 0.22743 0.23719 0.23964 0.24658 0.24847 0.24999 0.25031 0.25062 0.25106 0.25744 0.27217 0.28769 0.29095 0.29309 0.30525 0.31163 0.32615 0.33793 0.34128 0.34182 0.34249 0.34289 0.34303 0.34338 0.34419 0.34434 0.34445 0.34480 0.34535 0.34655 0.34697 0.35200 0.35573 0.35689 0.38973 0.39333 0.45881 0.46170 0.47459 0.51066 0.51883 0.52810 0.53606 0.54254 0.55491 0.56911 0.58751 0.63872 RFO step: Lambda=-8.25213441D-09. 1 2 3 0.00202000 0.00000477 0.00000000 0.00000445 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.66360 3.41791 3.56009 2.79767 1.87735 2.68171 2.63212 2.77752 2.61407 2.55168 2.59401 2.56860 2.58065 2.59041 2.95650 2.87264 2.92824 2.09230 2.84315 2.08511 2.64286 2.67368 2.08628 2.08815 2.08701 2.08565 2.08381 2.08191 2.07104 2.69031 2.07132 2.85545 2.08987 2.08048 2.08957 2.07589 2.07979 2.07510 1.70938 1.89044 1.87176 2.20097 2.21038 1.82280 2.04712 2.04509 1.89551 1.94420 1.89290 1.92787 1.89879 1.90373 1.93083 1.94858 1.80446 1.98374 1.86030 1.92538 2.16050 1.80779 2.31437 2.04019 2.09449 2.14850 1.93648 1.92424 1.92871 1.90757 1.88555 1.87996 2.11008 2.20235 1.97028 2.14246 2.18862 1.95205 1.94089 1.92574 1.90135 1.90629 1.89868 1.88997 2.14448 2.02957 2.10912 2.14308 2.03438 2.10572 2.09209 2.05904 2.13205 1.94484 1.90896 1.94323 1.89659 1.87194 1.89697 1.90950 1.83865 1.90494 1.94287 1.92152 1.94418 3.01443 -0.13986 -1.06808 3.12488 1.03545 1.26583 -0.96193 -3.03160 3.12359 0.01283 -0.00621 -3.11697 3.11826 -0.01218 -0.03521 3.11754 -1.22605 0.89210 2.96467 1.92958 -2.23546 -0.16288 -3.10732 0.00292 -3.12426 0.00583 -3.14134 0.00317 -0.00365 3.13577 -0.00251 3.13393 0.00206 -3.13715 1.01874 -3.05610 -0.93137 -3.13742 -0.92907 1.19566 -1.04211 1.16623 -2.99222 1.05392 -2.09069 -1.08304 2.05553 3.11104 -0.03357 1.03232 -1.08348 3.12341 3.14049 1.02469 -1.05161 -1.05658 3.11081 1.03451 -2.03846 1.06241 2.04573 -1.13658 -0.04240 3.05847 3.09828 -0.00998 -0.00850 -3.11676 -0.00014 -3.13634 -3.13862 0.00835 0.00104 3.14014 -3.13830 0.00080 -2.08786 0.00944 2.10619 1.05617 -3.12971 -1.03296 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00003 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-0.00591 -0.00620 0.00018 0.00017 0.00029 -0.00006 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00018 -0.00020 -0.00014 -0.00016 -0.00014 -0.00016 0.00013 0.00015 0.00013 0.00011 0.00013 0.00011 0.00010 0.00013 0.00010 0.00095 0.00093 0.00091 0.00089 0.00097 0.00095 -0.00022 -0.00020 -0.00020 -0.00018 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00043 0.00040 0.00043 0.00043 0.00040 0.00043 -0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 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0.00012 0.00003 0.00008 0.00009 0.00015 0.00005 0.00010 0.00051 0.00048 0.00051 0.00046 0.00043 0.00046 -0.00002 0.00004 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00013 -0.00012 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00011 0.00007 0.00006 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00006 0.00004 0.00002 0.00023 -0.00019 -0.00009 0.00003 0.00013 -0.00011 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00007 0.00004 -0.00010 -0.00002 0.00001 0.00000 -0.00289 -0.00325 -0.00068 -0.00071 -0.00069 -0.00008 -0.00011 -0.00020 0.00018 0.00013 -0.00015 -0.00020 -0.00034 -0.00003 -0.00001 0.00030 -0.00586 -0.00581 -0.00611 -0.00626 -0.00620 -0.00650 0.00029 0.00018 0.00024 -0.00009 -0.00003 -0.00005 -0.00003 0.00001 -0.00001 -0.00005 -0.00006 -0.00011 -0.00012 -0.00011 -0.00008 -0.00015 -0.00013 -0.00010 -0.00013 -0.00011 -0.00008 -0.00023 -0.00022 -0.00020 -0.00019 -0.00021 -0.00019 0.00011 0.00014 0.00010 0.00008 0.00011 0.00008 0.00008 0.00011 0.00007 0.00093 0.00100 0.00091 0.00098 0.00098 0.00106 -0.00031 -0.00019 -0.00038 -0.00026 0.00007 0.00010 0.00005 0.00009 0.00008 0.00014 0.00005 0.00010 0.00094 0.00088 0.00095 0.00089 0.00083 0.00089 3.66358 3.41795 3.56011 2.79771 1.87734 2.68174 2.63210 2.77750 2.61406 2.55167 2.59401 2.56859 2.58063 2.59042 2.95649 2.87264 2.92824 2.09229 2.84312 2.08510 2.64289 2.67369 2.08628 2.08814 2.08701 2.08567 2.08376 2.08195 2.07104 2.69030 2.07133 2.85545 2.08988 2.08048 2.08957 2.07590 2.07979 2.07509 1.70938 1.89044 1.87176 2.20111 2.21026 1.82280 2.04713 2.04510 1.89550 1.94419 1.89293 1.92786 1.89878 1.90374 1.93083 1.94857 1.80447 1.98377 1.86019 1.92546 2.16057 1.80778 2.31432 2.04019 2.09448 2.14851 1.93646 1.92421 1.92870 1.90757 1.88555 1.88001 2.11003 2.20239 1.97028 2.14240 2.18865 1.95207 1.94112 1.92555 1.90127 1.90632 1.89880 1.88987 2.14448 2.02959 2.10910 2.14309 2.03439 2.10571 2.09208 2.05903 2.13207 1.94483 1.90896 1.94325 1.89655 1.87193 1.89701 1.90957 1.83869 1.90484 1.94285 1.92153 1.94419 3.01154 -0.14311 -1.06877 3.12416 1.03477 1.26575 -0.96205 -3.03180 3.12377 0.01296 -0.00636 -3.11717 3.11791 -0.01221 -0.03522 3.11784 -1.23191 0.88629 2.95857 1.92332 -2.24166 -0.16938 -3.10703 0.00310 -3.12402 0.00574 -3.14137 0.00313 -0.00368 3.13578 -0.00252 3.13388 0.00200 -3.13726 1.01862 -3.05620 -0.93144 -3.13757 -0.92920 1.19556 -1.04224 1.16612 -2.99230 1.05369 -2.09091 -1.08324 2.05535 3.11083 -0.03376 1.03242 -1.08334 3.12352 3.14056 1.02480 -1.05153 -1.05650 3.11092 1.03459 -2.03753 1.06342 2.04664 -1.13560 -0.04142 3.05953 3.09797 -0.01017 -0.00887 -3.11701 -0.00007 -3.13624 -3.13857 0.00844 0.00112 3.14028 -3.13826 0.00090 -2.08692 0.01032 2.10713 1.05706 -3.12888 -1.03207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.011872 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.305978e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 8 9 9 10 11 12 12 12 15 15 15 16 17 17 18 19 19 19 20 20 20 13 14 20 9 26 10 14 15 13 14 11 17 16 18 9 11 12 21 10 22 13 16 23 24 25 27 28 29 30 18 31 19 32 33 34 35 36 37 1.9387 1.8087 1.8839 1.4805 0.9934 1.4191 1.3929 1.4698 1.3833 1.3503 1.3727 1.3592 1.3656 1.3708 1.5645 1.5201 1.5496 1.1072 1.5045 1.1034 1.3985 1.4149 1.104 1.105 1.1044 1.1037 1.1027 1.1017 1.0959 1.4236 1.0961 1.511 1.1059 1.1009 1.1058 1.0985 1.1006 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 10 10 14 13 11 16 9 9 9 11 11 12 3 3 3 8 8 10 4 4 9 6 6 8 8 8 8 23 23 24 1 1 5 2 2 4 4 4 4 27 27 28 7 7 11 6 6 18 7 7 17 18 18 18 32 32 33 2 2 2 35 35 36 2 3 4 4 4 5 6 7 8 8 8 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 19 19 19 19 19 19 20 20 20 20 20 20 20 26 14 15 15 14 17 18 11 12 21 12 21 21 8 10 22 10 22 22 9 13 13 8 16 16 23 24 25 24 25 25 5 10 10 4 5 5 27 28 29 28 29 29 11 30 30 18 31 31 17 19 19 32 33 34 33 34 34 35 36 37 36 37 37 97.94 108.3144 107.2442 126.1065 126.6455 104.4388 117.2915 117.1753 108.6048 111.3947 108.4553 110.4587 108.7925 109.0759 110.6282 111.6454 103.3879 113.6601 106.5875 110.3164 123.7878 103.5788 132.6036 116.894 120.0057 123.1001 110.9521 110.2508 110.5069 109.2956 108.0338 107.714 120.8984 126.1855 112.8886 122.7539 125.3986 111.8441 111.205 110.3369 108.9394 109.2226 108.7861 108.2876 122.8696 116.286 120.8437 122.7897 116.5616 120.6486 119.8678 117.9744 122.1576 111.4312 109.3753 111.3386 108.6664 107.2541 108.6884 109.4063 105.3471 109.1452 111.3183 110.0949 111.3935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 14 26 26 26 14 14 15 15 10 10 15 15 10 10 10 14 14 14 14 14 13 13 17 17 11 11 18 18 16 16 11 11 11 12 12 12 21 21 21 9 9 12 12 21 21 9 9 9 11 11 11 21 21 21 3 3 8 8 22 22 4 4 9 9 6 6 8 8 6 6 31 31 7 7 7 17 17 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 18 18 18 18 18 14 14 20 20 20 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 13 13 14 14 11 11 17 17 16 16 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 4 5 35 36 37 8 10 22 9 13 9 13 2 5 2 5 27 28 29 27 28 29 1 10 2 4 8 16 18 31 11 30 17 19 3 10 22 3 10 22 3 10 22 6 16 6 16 6 16 23 24 25 23 24 25 23 24 25 4 13 4 13 4 13 1 5 1 5 7 30 7 30 7 19 7 19 32 33 34 32 33 172.7142 -8.0133 -61.1967 179.0422 59.3272 72.5267 -55.1148 -173.6978 178.9685 0.7348 -0.3558 -178.5895 178.6631 -0.698 -2.0173 178.6216 -70.2474 51.1135 169.8633 110.5569 -128.0822 -9.3324 -178.0362 0.1673 -179.007 0.3339 -179.9853 0.1819 -0.2093 179.6666 -0.1436 179.5609 0.1178 -179.7455 58.3695 -175.1015 -53.3633 -179.7609 -53.2319 68.5063 -59.7087 66.8203 -171.4415 60.3851 -119.7877 -62.0539 117.7733 178.2493 -1.9235 59.1475 -62.0787 178.9583 179.9366 58.7104 -60.2526 -60.5376 178.2362 59.2733 -116.7952 60.8718 117.2118 -65.1211 -2.4295 175.2375 177.5186 -0.5715 -0.4869 -178.577 -0.0079 -179.6993 -179.8299 0.4787 0.0594 179.9168 -179.8116 0.0458 -119.6257 0.5406 120.6756 60.5142 -179.3194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,17,16,18,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s18;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.558450 0.000000 3.548397 5.950889 0.000000 4.014617 2.722260 3.392938 0.000000 2.867555 2.714141 4.279725 2.220682 0.000000 5.850915 7.858065 3.458199 5.192737 6.605698 0.000000 6.205997 9.855618 4.565048 7.189144 7.989336 2.804698 0.000000 3.546832 6.192212 2.433097 3.626273 4.455354 2.426312 3.740316 0.000000 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6.489075 8.953709 10.081046 8.595034 3.715769 2.569040 1.511042 0.000000 5.672929 1.883918 7.141947 4.141997 2.958769 9.136786 11.100623 7.334147 6.450619 4.960833 8.755561 7.109430 4.334049 2.786009 4.969359 9.831184 10.464819 11.393621 12.858360 0.000000 3.073762 6.657795 2.737101 4.160195 4.504409 3.376577 4.017429 1.107195 2.184099 2.864790 2.149667 2.179089 3.206805 4.915372 4.978616 2.653270 4.481245 4.762742 6.247778 7.392773 0.000000 4.663010 5.462943 2.041008 2.681135 4.433180 2.556425 4.848552 2.156570 1.103392 2.152640 2.639391 2.838788 3.505255 4.019728 2.654533 3.924311 3.767937 4.779674 6.161775 6.795977 3.064425 0.000000 4.056243 5.198883 4.190586 3.196161 3.840611 4.036539 5.767133 2.200780 2.823126 2.669434 3.486727 1.104012 3.147387 3.821162 3.834868 4.546169 5.333468 6.097285 7.571945 6.169287 2.532819 3.240262 0.000000 5.395618 5.994709 4.197596 3.698172 5.128713 2.722634 4.987047 2.192596 2.836577 3.356609 2.763638 1.105001 4.365358 4.755428 3.675804 4.039565 3.941641 4.942746 6.330585 7.326104 3.098410 2.659834 1.801694 0.000000 5.040945 6.952672 4.691137 4.758809 5.520227 3.375907 4.618617 2.195414 3.534265 4.033130 2.779650 1.104399 4.611564 5.556924 5.156430 3.563526 4.429349 4.978476 6.371511 7.953408 2.518144 3.831189 1.787024 1.784195 0.000000 2.888463 6.369343 0.993449 3.885991 4.224289 4.206096 4.897793 2.774452 2.025596 2.616808 3.376759 4.171318 2.948627 4.623795 4.720645 3.820405 5.161600 5.479548 6.830731 7.018932 2.600434 2.872101 4.345068 4.706660 4.897770 0.000000 5.893608 3.892075 4.491037 2.133527 4.279933 4.433814 7.118610 3.992343 3.260662 2.982339 4.790245 3.537094 4.128815 3.226009 1.103678 6.195108 5.610699 6.868082 8.176465 5.624354 4.870869 2.672204 3.392255 2.913595 4.531998 5.133105 0.000000 5.758977 4.103272 3.705913 2.121990 4.303555 4.569834 7.089830 4.280067 3.000418 2.850877 4.927804 4.467056 4.055013 3.308981 1.102707 6.236538 5.636757 6.829161 8.079820 5.729649 5.095959 2.317046 4.442721 4.022784 5.547553 4.429253 1.798738 0.000000 6.201693 2.705007 5.113380 2.103616 3.974565 5.944552 8.534029 5.286802 4.182279 3.442030 6.211877 5.050390 4.283041 2.665585 1.101702 7.567842 7.098756 8.328211 9.623557 4.535060 6.003710 3.740283 4.677540 4.615896 6.095612 5.649454 1.793040 1.786651 0.000000 4.943179 9.011095 3.802183 6.361992 6.860677 3.410000 2.095617 2.826531 3.927037 5.071312 2.189266 3.912615 5.505668 7.260953 6.932540 1.095946 3.799442 3.314327 4.565713 9.785365 2.441458 4.482788 4.666273 4.569415 3.759861 3.726927 6.740702 6.783267 8.020634 0.000000 8.171955 9.397868 5.152731 6.766216 8.558154 2.093179 3.412723 4.559167 4.893401 6.265140 3.314459 4.949781 7.513596 8.131214 6.243659 3.799613 1.096098 2.195259 2.806874 10.896896 5.431344 4.221022 5.976121 4.398501 5.154443 5.969292 5.724239 5.741128 7.187406 4.895521 0.000000 9.723392 11.968915 7.057358 9.250466 10.742429 4.191939 3.209598 6.278413 7.034806 8.487180 4.787546 6.739951 9.542299 10.549278 8.949317 4.369984 2.904336 2.174272 1.105912 13.325118 6.807720 6.663796 7.842719 6.473399 6.526291 7.642583 8.411203 8.496144 9.949216 5.248356 2.884833 0.000000 9.235806 12.254747 6.717509 9.453898 10.680353 4.587769 2.525177 6.248739 7.003609 8.483773 4.752518 7.033022 9.379107 10.684363 9.384455 3.887782 3.460158 2.144556 1.100944 13.435781 6.531447 6.856009 8.096205 7.020807 6.825545 7.130183 9.006455 8.887486 10.439744 4.526730 3.861390 1.792900 0.000000 9.435220 11.742357 6.389992 8.976607 10.485985 4.183605 3.214634 6.273844 6.694500 8.193501 4.783022 7.065003 9.265113 10.295659 8.673604 4.370877 2.894232 2.172996 1.105755 13.073770 6.796907 6.297493 8.124852 6.827091 7.092321 7.003138 8.331962 8.036943 9.662155 5.249486 2.867389 1.780777 1.793019 0.000000 5.369889 2.476112 6.861253 4.265377 2.894122 9.221761 11.046368 7.393204 6.390020 4.925145 8.783645 7.397103 4.195203 2.955969 5.193172 9.786591 10.523498 11.387358 12.839103 1.098514 7.382669 6.799756 6.521340 7.675982 8.279643 6.661229 5.992798 5.785915 4.837414 9.695676 10.992021 13.387183 13.374762 13.005315 0.000000 6.765912 2.420317 8.165219 5.039057 4.050043 10.059273 12.119381 8.341966 7.449307 5.976713 9.748578 8.031893 5.421535 3.744072 5.674196 10.862827 11.380282 12.361505 13.814914 1.100579 8.444966 7.715372 7.081599 8.173803 8.865478 8.081962 6.297142 6.446212 5.069172 10.847526 11.754922 14.249449 14.426843 14.011671 1.815783 0.000000 5.260460 2.472223 7.190106 4.307180 2.765561 9.077429 10.903460 7.098519 6.422140 4.924099 8.579442 6.781861 4.118069 2.934043 5.304073 9.591590 10.428652 11.289371 12.781333 1.098094 7.046685 6.886846 5.766529 7.116961 7.519730 6.981480 5.820509 6.145362 5.033183 9.461810 10.935118 13.229722 13.308049 13.086064 1.800399 1.816250 0.000000 0.4409188 0.1234525 0.1021569 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= 226 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 61530 LenC2= 10608 LenP2D= 33444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.18D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 226 227 227 227 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1209.72073095022 -1209.76555678750 -0.044825837283 -1210.00099855578 -0.235441768282 -1210.02214913367 -0.021150577890 -1210.05430523846 -0.032156104789 -1210.05764127829 -0.003336039826 -1210.05779804214 -0.000156763855 -1210.05782021201 -0.000022169864 -1210.05782483985 -0.000004627844 -1210.05782508140 -0.000000241553 -1210.05782512481 -0.000000043410 -1210.05782512820 -0.000000003391 -1210.05782512848 -0.000000000276 -1210.05782512855 -0.000000000067 -1210.05782512854 0.000000000004 -1210.05782513 15 1.198088183918e+03 -6.108614802064e+03 2.062426235242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198687 IEndB= 198687 NGot= 402653184 MDV= 402530430 LenX= 402530430 LenY= 402470940 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. -7.89797727e-02 1.19866518e+00 -5.36087465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004109068 -0.020490359 0.001028526 0.025059186 0.041828929 -0.000656936 -0.016068903 0.009455479 0.031045636 0.030943027 0.031139395 -0.002190490 0.013371249 -0.037433647 -0.003404688 -0.004557740 0.024202896 0.001453506 -0.009339768 -0.016912302 0.000630010 0.000009190 0.006592898 -0.011410027 0.008919989 -0.011313434 -0.012814404 -0.084042817 0.011657395 -0.000034156 0.067308043 0.003692114 -0.006634481 -0.000601285 0.002207828 -0.003541775 0.019631361 -0.021781340 -0.004522259 0.012110767 0.001684260 -0.000915269 -0.008270505 0.002463954 0.001307442 -0.025635824 -0.027226645 0.003421934 0.016185064 0.027858122 -0.002158525 -0.031189264 -0.011250550 0.005112915 -0.008789978 -0.001769127 0.001681990 0.004745898 -0.017314185 -0.001573722 0.004584504 -0.008236578 0.002890881 -0.002389648 0.004373632 -0.000190918 0.006539059 -0.002658848 -0.000283544 -0.002156607 0.006387652 0.000714254 -0.003592833 -0.001642399 -0.004094615 0.001157508 -0.017408771 0.002091424 -0.004440298 0.007504167 -0.002360463 -0.003687425 0.006633221 0.004362776 0.007297149 0.000564702 -0.000886053 0.006118732 -0.006554869 -0.001184048 -0.005484608 0.006549093 0.001311145 -0.004858131 0.005695330 -0.002990054 -0.000055602 -0.004274491 -0.000122057 -0.003449135 0.005343435 0.004765841 -0.001241239 -0.003924443 0.002749277 0.001877826 0.008006103 0.000232823 -0.001897874 -0.003648616 -0.002831900 0.084042817 0.015673595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.09135804499 -1210.09143260590 -0.000074560909 -1210.09143221771 0.000000388187 -1210.09143301718 -0.000000799464 -1210.09143304134 -0.000000024159 -1210.09143305067 -0.000000009330 -1210.09143305112 -0.000000000451 -1210.09143305115 -0.000000000035 -1210.09143305117 -0.000000000014 -1210.09143305 9 1.196402413601e+03 -6.045088607767e+03 2.031794153904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198687 IEndB= 198687 NGot= 402653184 MDV= 402530430 LenX= 402530430 LenY= 402470940 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 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 -88.110543 -18.763044 -14.078954 -14.018015 -14.015104 -14.006069 -9.992288 -9.973960 -9.971623 -9.958512 -9.955395 -9.954556 -9.954245 -9.948057 -9.945352 -9.929319 -9.922928 -9.899234 -9.892707 -7.711733 -5.735351 -5.729842 -5.720559 -0.961697 -0.931150 -0.905709 -0.840326 -0.836814 -0.771472 -0.749929 -0.742453 -0.716574 -0.693281 -0.666487 -0.646223 -0.627265 -0.603112 -0.597470 -0.579096 -0.549490 -0.525677 -0.524785 -0.487807 -0.477650 -0.454155 -0.443636 -0.437556 -0.426634 -0.417010 -0.412035 -0.400089 -0.394552 -0.392505 -0.390188 -0.376925 -0.372551 -0.369149 -0.365955 -0.360125 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5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 37 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 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|37 H 1S|2S 1.21397 0.79724 1.33689 0.96619 1.36315 0.51672 0.20251 0.55426 0.02960 0.01838 0.01897 0.74104 1.22735 0.97782 1.00750 1.08511 0.82745 1.78797 1.79597 1.81154 0.21221 0.21120 0.20915 0.56989 0.66911 0.86375 0.28496 0.55042 0.94797 1.13238 0.85940 0.94894 0.91575 1.29515 1.03828 1.09431 0.49881 0.24316 0.38623 1.15922 0.83097 0.82653 0.73309 0.97095 0.97545 1.12926 0.06961 0.09860 0.40298 1.15975 0.83032 0.88018 0.76963 1.03319 0.97735 0.91683 0.08784 0.00682 0.30193 1.15977 0.83025 0.88658 0.77164 1.04539 1.05551 0.81663 0.08670 0.11133 0.27008 1.15983 0.83024 0.89470 0.76175 1.04267 1.05181 0.80846 0.08879 0.11406 0.26707 1.17431 0.81392 0.72372 0.64976 0.85146 0.91951 0.85859 0.05269 0.15993 0.05172 1.17441 0.81389 0.73073 0.67596 0.86162 0.92853 0.76615 0.05701 0.23930 0.06282 1.17430 0.81406 0.75093 0.28961 0.89356 0.80851 0.88533 -0.19435 -0.21385 0.21099 1.17443 0.81394 0.76980 0.35390 0.92719 0.86347 0.76109 -0.10785 -0.12193 0.19735 1.17423 0.81428 0.72273 0.71774 0.92598 0.91673 0.86729 0.22854 0.20864 0.16758 1.17432 0.81408 0.72608 0.80493 0.86326 0.79990 0.90053 0.12622 -0.04077 0.28058 1.17433 0.81429 0.76597 0.47106 0.82975 0.86737 0.87245 0.03326 0.14600 0.23992 1.17421 0.81439 0.73405 0.72445 0.96842 0.76478 0.96850 0.19805 0.08880 0.20787 1.17440 0.81404 0.76507 0.53549 0.86613 0.96439 0.76195 0.17568 0.22985 0.21501 1.17440 0.81413 0.76803 0.50541 0.86593 0.96122 0.76508 0.13336 0.22604 0.21189 1.17446 0.81416 0.77418 0.33634 0.92305 0.86547 0.75535 -0.06832 -0.02000 0.20163 1.17418 0.81432 0.72471 0.72661 0.86920 0.94806 0.92191 0.14951 0.24000 0.20342 1.17430 0.81432 0.73015 0.81656 0.85039 0.86098 0.97464 0.17627 0.14774 0.25964 0.51393 0.24303 0.51460 0.20977 0.51061 0.24449 0.50797 0.26224 0.51021 0.25944 0.48458 0.17705 0.50913 0.23667 0.50873 0.23335 0.50804 0.24290 0.51601 0.23570 0.51607 0.24145 0.50634 0.26339 0.50598 0.23788 0.50622 0.26141 0.50521 0.20885 0.50586 0.25360 0.50441 0.20234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.017882 0.219588 -0.412426 -0.196654 0.036163 -0.033867 -0.019384 -0.255625 -0.310422 0.580898 0.368611 -0.743743 -0.449136 -0.214400 -0.643510 -0.502001 -0.425482 0.243669 -0.771932 -0.804981 0.243033 0.275621 0.244905 0.229785 0.230343 0.338367 0.254207 0.257915 0.249064 0.248287 0.242484 0.230263 0.256143 0.232366 0.285946 0.240537 0.293252 0.00000 5.04373323e-02 1.27327074e+00 -3.78828732e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1282 3.2363 -0.9629 3.3790 -121.6258 -131.5469 -140.0539 -1.2906 0.5774 1.2841 9.4498 -0.4713 -8.9784 -1.2906 0.5774 1.2841 -104.3216 62.0238 7.9117 -75.0906 91.5554 13.4740 -61.7418 15.0969 14.7107 -3.4581 -9049.2089 -1788.2991 -569.3281 -267.5844 -39.6052 59.1587 20.7910 75.1232 24.6015 -2153.9340 -1874.2192 -403.5991 27.3121 27.6467 -4.5996 0 -1210.0914331 6.938E-9 6.939E-6 7.0256616,-0.3504296,-6.675232,-0.9595161,0.4292605,0.9547015 C01 [X(C13H17Br1N4O1S1)] 0.0504373 1.2732707 -0.3788287 @ 0.000002183 0.000004132 -0.000001089 0.000012864 0.000005330 -0.000006814 0.000002686 -0.000003907 -0.000005779 0.000026759 0.000002590 -0.000004557 0.000007994 0.000012625 -0.000020904 -0.000004601 -0.000001001 0.000002405 0.000013515 -0.000006299 -0.000007028 -0.000003024 0.000000602 -0.000007261 0.000007918 0.000003044 0.000007621 0.000000254 -0.000001994 0.000010068 0.000003362 -0.000000944 -0.000002165 -0.000002147 0.000003634 -0.000002172 -0.000014073 -0.000001358 0.000003387 -0.000027324 -0.000019652 0.000019296 -0.000013355 -0.000002124 -0.000010594 -0.000017784 0.000003172 0.000001360 0.000004172 -0.000008142 0.000006335 -0.000001694 0.000013090 0.000003174 0.000002481 -0.000004702 0.000004350 -0.000001531 0.000003552 0.000000742 0.000000830 -0.000000249 -0.000000256 0.000000395 0.000000082 -0.000001273 -0.000000898 0.000000890 0.000000590 0.000000133 -0.000000786 0.000002151 -0.000000091 -0.000000165 0.000000857 -0.000001499 0.000002354 -0.000000993 0.000006032 0.000006826 0.000001633 -0.000003088 -0.000007739 0.000002612 -0.000002724 -0.000001503 0.000003065 0.000002736 -0.000000007 0.000001592 -0.000000634 -0.000000497 0.000003364 -0.000002153 -0.000003583 -0.000000575 0.000001209 -0.000000377 0.000002623 0.000000801 0.000002775 -0.000001506 0.000001569 -0.000001193 -0.000001095 -0.000000251 -0.000000411 -0.000001351 -0.000001021 0.000001936 -0.000001810 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,17,16,18,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s18;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000178452 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H17BrN4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.1342999999998 0 1 AuxInfo=1/0/N:19,12,15,20,17,16,18,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s18;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16848.inp" -scrdir="/scratch/" chk=000178452-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 000178452 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 79 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000027 0.067825 0.018708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.8006379388 243 555 243 77 77 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,17,16,18,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s18;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.699960 0.000000 3.659643 6.240564 0.000000 4.115500 2.817333 3.579434 0.000000 2.902820 2.814961 4.456989 2.272211 0.000000 6.133673 7.793970 3.477619 5.063792 6.629164 0.000000 6.762739 10.048165 4.590037 7.264567 8.278464 2.842784 0.000000 3.800944 6.335713 2.504291 3.677746 4.579106 2.466346 3.843915 0.000000 3.590851 5.371307 1.480465 2.579180 3.795288 2.978905 4.756288 1.564510 0.000000 2.985965 4.008550 2.469532 1.419102 2.318263 4.360158 6.172874 2.569153 1.504529 0.000000 5.051250 7.641918 2.917529 4.886525 6.025812 1.372692 2.442129 1.520133 2.505197 3.869204 0.000000 4.508331 6.014960 3.876724 3.689895 4.664201 3.022810 4.767306 1.549556 2.572456 3.012100 2.521626 0.000000 1.938691 3.929536 3.249325 2.213977 1.383306 5.524004 6.957249 3.369383 2.658609 1.398540 4.787986 3.763876 0.000000 4.024874 1.808682 4.566049 1.392860 1.350290 6.359912 8.400110 4.676831 3.712317 2.264027 6.032152 4.584720 2.160626 0.000000 5.496952 3.266956 4.133932 1.469802 3.688338 4.885702 7.438666 4.216609 3.122578 2.575353 5.112669 4.083381 3.649213 2.558164 0.000000 5.451778 8.862937 3.605741 6.119676 6.979161 2.414245 1.365621 2.581025 3.625515 4.954568 1.414852 3.626309 5.653281 7.176097 6.466466 0.000000 7.292374 9.090303 4.440623 6.362513 7.954654 1.359247 2.418584 3.711310 4.231677 5.665867 2.332995 4.276524 6.818052 7.682048 6.074794 2.703537 0.000000 7.588981 10.153268 4.939942 7.369432 8.713892 2.443410 1.370787 4.279754 4.998393 6.473752 2.759737 5.028530 7.466842 8.625148 7.269189 2.335357 1.423649 0.000000 9.033884 11.574615 6.287671 8.797368 10.201014 3.827655 2.470934 5.790755 6.454694 7.943120 4.270771 6.489074 8.953709 10.081045 8.595034 3.715768 2.569040 1.511041 0.000000 5.672929 1.883919 7.141947 4.141997 2.958769 9.136786 11.100622 7.334148 6.450618 4.960833 8.755561 7.109430 4.334049 2.786010 4.969359 9.831184 10.464819 11.393621 12.858359 0.000000 3.073762 6.657795 2.737101 4.160195 4.504409 3.376576 4.017428 1.107194 2.184099 2.864790 2.149667 2.179088 3.206805 4.915372 4.978616 2.653269 4.481245 4.762742 6.247777 7.392773 0.000000 4.663010 5.462943 2.041007 2.681135 4.433180 2.556425 4.848552 2.156570 1.103392 2.152640 2.639392 2.838788 3.505255 4.019727 2.654534 3.924311 3.767937 4.779674 6.161774 6.795977 3.064424 0.000000 4.056243 5.198883 4.190586 3.196161 3.840612 4.036538 5.767132 2.200780 2.823126 2.669434 3.486727 1.104011 3.147388 3.821162 3.834869 4.546169 5.333468 6.097285 7.571944 6.169287 2.532819 3.240262 0.000000 5.395617 5.994709 4.197597 3.698172 5.128713 2.722634 4.987046 2.192597 2.836578 3.356609 2.763639 1.105001 4.365359 4.755428 3.675804 4.039565 3.941641 4.942746 6.330584 7.326104 3.098409 2.659835 1.801694 0.000000 5.040945 6.952672 4.691138 4.758809 5.520227 3.375906 4.618616 2.195415 3.534265 4.033130 2.779650 1.104400 4.611564 5.556924 5.156430 3.563526 4.429348 4.978476 6.371510 7.953409 2.518144 3.831190 1.787024 1.784195 0.000000 2.888463 6.369344 0.993449 3.885991 4.224289 4.206096 4.897793 2.774452 2.025596 2.616809 3.376759 4.171318 2.948628 4.623795 4.720645 3.820405 5.161600 5.479547 6.830730 7.018932 2.600434 2.872101 4.345069 4.706661 4.897771 0.000000 5.893608 3.892074 4.491037 2.133526 4.279933 4.433815 7.118610 3.992344 3.260663 2.982340 4.790246 3.537094 4.128815 3.226008 1.103678 6.195109 5.610699 6.868083 8.176465 5.624354 4.870869 2.672205 3.392255 2.913596 4.531998 5.133105 0.000000 5.758978 4.103272 3.705912 2.121990 4.303556 4.569833 7.089829 4.280067 3.000418 2.850877 4.927804 4.467056 4.055014 3.308981 1.102709 6.236537 5.636756 6.829160 8.079820 5.729650 5.095959 2.317046 4.442722 4.022785 5.547553 4.429252 1.798738 0.000000 6.201693 2.705007 5.113380 2.103616 3.974565 5.944552 8.534029 5.286803 4.182279 3.442030 6.211877 5.050390 4.283041 2.665585 1.101701 7.567841 7.098756 8.328211 9.623557 4.535060 6.003710 3.740283 4.677540 4.615897 6.095612 5.649454 1.793040 1.786651 0.000000 4.943178 9.011095 3.802183 6.361992 6.860677 3.410000 2.095616 2.826530 3.927037 5.071312 2.189266 3.912615 5.505668 7.260952 6.932541 1.095946 3.799443 3.314327 4.565713 9.785365 2.441458 4.482788 4.666273 4.569415 3.759861 3.726927 6.740702 6.783266 8.020634 0.000000 8.171955 9.397868 5.152731 6.766215 8.558153 2.093179 3.412723 4.559166 4.893401 6.265140 3.314458 4.949781 7.513596 8.131213 6.243659 3.799613 1.096097 2.195259 2.806874 10.896896 5.431344 4.221022 5.976121 4.398501 5.154442 5.969291 5.724240 5.741127 7.187406 4.895521 0.000000 9.723392 11.968915 7.057358 9.250465 10.742428 4.191939 3.209599 6.278413 7.034807 8.487181 4.787545 6.739951 9.542299 10.549278 8.949318 4.369984 2.904336 2.174272 1.105912 13.325118 6.807719 6.663795 7.842718 6.473399 6.526290 7.642582 8.411203 8.496144 9.949216 5.248356 2.884833 0.000000 9.235806 12.254747 6.717510 9.453898 10.680354 4.587770 2.525178 6.248739 7.003610 8.483774 4.752518 7.033023 9.379107 10.684362 9.384456 3.887783 3.460159 2.144556 1.100944 13.435782 6.531447 6.856009 8.096205 7.020808 6.825545 7.130183 9.006456 8.887486 10.439744 4.526731 3.861390 1.792900 0.000000 9.435219 11.742356 6.389992 8.976606 10.485984 4.183604 3.214635 6.273843 6.694500 8.193501 4.783021 7.065003 9.265113 10.295659 8.673604 4.370876 2.894232 2.172995 1.105755 13.073770 6.796907 6.297492 8.124851 6.827091 7.092321 7.003137 8.331962 8.036942 9.662154 5.249486 2.867389 1.780776 1.793019 0.000000 5.369889 2.476113 6.861253 4.265377 2.894122 9.221761 11.046367 7.393204 6.390019 4.925145 8.783645 7.397102 4.195202 2.955969 5.193171 9.786591 10.523498 11.387357 12.839102 1.098514 7.382669 6.799756 6.521340 7.675982 8.279643 6.661229 5.992797 5.785915 4.837413 9.695675 10.992021 13.387183 13.374762 13.005314 0.000000 6.765912 2.420317 8.165218 5.039057 4.050043 10.059272 12.119380 8.341966 7.449306 5.976712 9.748577 8.031892 5.421534 3.744072 5.674196 10.862827 11.380281 12.361505 13.814913 1.100579 8.444966 7.715371 7.081599 8.173803 8.865478 8.081962 6.297142 6.446212 5.069172 10.847525 11.754922 14.249448 14.426843 14.011670 1.815783 0.000000 5.260459 2.472222 7.190105 4.307180 2.765561 9.077428 10.903459 7.098519 6.422139 4.924098 8.579441 6.781860 4.118068 2.934043 5.304072 9.591589 10.428652 11.289371 12.781332 1.098094 7.046685 6.886846 5.766529 7.116961 7.519730 6.981481 5.820508 6.145362 5.033183 9.461809 10.935117 13.229721 13.308049 13.086063 1.800399 1.816250 0.000000 C13H17BrN4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.1342999999998 AuxInfo=1/0/N:19,12,15,20,17,16,18,8,11,10,9,13,14,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,15.2,16.2,17.2/rA:37BrSONN2N2N2CCC3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s4s9;s6s8;s8;s1s5s10;s2s4s5;s4;s7s11;s6;s7s17;s18;s2;s8;s9;s12;s12;s12;s3;s15;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4409189 0.1234525 0.1021569 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= 12403 NPrTT= 61530 LenC2= 10608 LenP2D= 33444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 1.18D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 228 228 228 228 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1209.77533805194 -1209.78987665331 -0.014538601376 -1210.03006766646 -0.240191013148 -1210.04053534527 -0.010467678805 -1210.08642156171 -0.045886216439 -1210.09100585421 -0.004584292501 -1210.09138830503 -0.000382450824 -1210.09143991349 -0.000051608455 -1210.09144691280 -0.000006999311 -1210.09144743071 -0.000000517914 -1210.09144751544 -0.000000084732 -1210.09144752501 -0.000000009562 -1210.09144752552 -0.000000000517 -1210.09144752563 -0.000000000105 -1210.09144752563 -0.000000000004 -1210.09144753 15 1.196402336747e+03 -6.045088504845e+03 2.031794082633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 199087 IEndB= 199087 NGot= 402653184 MDV= 402530030 LenX= 402530030 LenY= 402470540 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. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652567 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= 760000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.47D+02 9.57D+00. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.39D+02 2.57D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 7.64D-01 1.50D-01. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 5.29D-04 2.39D-03. 81 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.62D-08 3.03D-05. 11 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 6.01D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.48D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.322 -4.918 211.018 17.352 4.992 116.954 450.782 -4.338 428.641 41.471 17.071 189.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4132.800S 2017-09-13T19:01:19.000+02:00 -88.11054 -18.76304 -14.07895 -14.01802 -14.01511 -14.00607 -9.99229 -9.97396 -9.97163 -9.95852 -9.95539 -9.95456 -9.95424 -9.94806 -9.94536 -9.92932 -9.92293 -9.89924 -9.89270 -7.71173 -5.73535 -5.72984 -5.72056 -0.96170 -0.93115 -0.90571 -0.84033 -0.83682 -0.77147 -0.74993 -0.74245 -0.71658 -0.69328 -0.66649 -0.64623 -0.62727 -0.60311 -0.59747 -0.57910 -0.54949 -0.52568 -0.52478 -0.48781 -0.47765 -0.45415 -0.44364 -0.43756 -0.42664 -0.41701 -0.41204 -0.40009 -0.39455 -0.39251 -0.39019 -0.37692 -0.37255 -0.36915 -0.36596 -0.36013 -0.35392 -0.34881 -0.34266 -0.32300 -0.31451 -0.31049 -0.29824 -0.29211 -0.28918 -0.26360 -0.25619 -0.24781 -0.24097 -0.23959 -0.23673 -0.22794 -0.19892 -0.18671 -0.08618 -0.06077 -0.04959 -0.03238 -0.01650 0.00005 0.01439 0.03324 0.04324 0.05338 0.06019 0.06820 0.07412 0.08499 0.09740 0.10080 0.10918 0.11365 0.11639 0.11661 0.12442 0.13244 0.14188 0.14344 0.14744 0.15578 0.15651 0.16206 0.16618 0.17314 0.17475 0.18157 0.18423 0.18611 0.20111 0.20391 0.20515 0.21299 0.22449 0.23408 0.24157 0.24401 0.24658 0.25246 0.26350 0.26526 0.26968 0.27501 0.28290 0.28848 0.29855 0.30125 0.30645 0.32059 0.32195 0.33068 0.33603 0.34607 0.35568 0.36124 0.36891 0.37041 0.37612 0.39207 0.39770 0.40384 0.40786 0.41027 0.42482 0.43489 0.43889 0.44393 0.45565 0.45988 0.46604 0.47468 0.47783 0.49890 0.50136 0.51307 0.52751 0.53587 0.54990 0.55356 0.55888 0.57993 0.59215 0.60189 0.60587 0.61739 0.62462 0.62978 0.64382 0.65164 0.65922 0.69275 0.70283 0.71708 0.73587 0.75884 0.77208 0.78284 0.82254 0.84257 0.85211 0.86007 0.88174 0.89419 0.90377 0.91045 0.92346 0.93404 0.94137 0.97207 0.99238 1.00275 1.02132 1.04110 1.05237 1.05711 1.06667 1.07849 1.08851 1.09289 1.10504 1.11702 1.13862 1.14333 1.16652 1.18435 1.20707 1.22408 1.24677 1.26284 1.28544 1.36064 1.40999 1.42697 1.48659 1.52891 1.55511 1.72648 5.11115 5.12221 5.20012 7.43575 8.51646 22.35285 22.39355 22.43620 22.46784 22.53306 22.53903 22.59568 22.60967 22.63592 22.63959 22.66869 22.67195 22.70040 31.47785 31.50273 31.55809 31.56683 41.52856 191.70175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br S O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.017868 0.219514 -0.412420 -0.196777 0.036153 -0.033842 -0.019376 -0.255557 -0.310541 0.581022 0.368529 -0.743706 -0.449189 -0.214277 -0.643427 -0.502006 -0.425429 0.243608 -0.771924 -0.804961 0.243025 0.275653 0.244892 0.229766 0.230334 0.338362 0.254189 0.257904 0.249049 0.248298 0.242476 0.230275 0.256152 0.232374 0.285939 0.240539 0.293247 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 Br S O N N N N C C C C C C C C C C C C C -0.017868 0.219514 -0.074058 -0.196777 0.036153 -0.033842 -0.019376 -0.012532 -0.034889 0.581022 0.368529 -0.038714 -0.449189 -0.214277 0.117715 -0.253708 -0.182953 0.243608 -0.053123 0.014764 0.00000 4.76852895e-03 -1.29118708e+00 3.15798887e-01 2.96321763e+02 -4.91757051e+00 2.11018317e+02 1.73516146e+01 4.99194326e+00 1.16953957e+02 -56.7651 -5.7113 -2.9216 0.0009 0.0019 0.0022 2.9911 15.0940 21.8291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.7527 14.6131 21.8097 30.8839 38.3726 48.6209 69.3282 96.6624 104.5846 110.1638 116.3137 124.1178 141.8078 155.8887 177.6171 202.9816 217.0353 246.7337 256.7361 275.7570 287.8393 288.6416 333.8124 346.0196 356.0229 388.6240 405.5449 442.4050 464.9354 484.8879 546.5995 561.6475 585.9230 631.7117 654.9913 657.7636 683.7040 694.7608 734.6879 776.6058 800.1073 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