Gaussian 09 GINC-KIMIK2125 CBGUSER 000090370 EM64L-G09RevD.01 16-Jun-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 361.9741999999999 0 1 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31580.inp" -scrdir="/scratch/" chk=000090370.chk nprocshared=8 mem=31GB #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 000090370 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 79 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 14 16 16 16 11 11 8 9 12 15 16 15 9 10 12 10 13 14 11 17 15 18 12 19 20 21 22 23 24 25 26 27 1.9476 1.9307 1.8627 1.8301 1.2101 1.3635 1.4312 1.2236 1.4659 1.4489 1.3649 1.544 1.5348 1.5297 1.535 1.0942 1.4953 1.0984 1.5419 1.0966 1.0958 1.0957 1.0963 1.0951 1.0965 1.0933 1.0942 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 9 9 10 3 3 3 10 10 13 3 3 3 7 7 11 7 7 7 8 8 15 1 1 1 2 2 9 4 4 7 8 8 8 19 19 20 8 8 8 22 22 23 5 5 6 5 5 5 25 25 26 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 9 16 10 12 12 10 13 14 13 14 14 7 11 17 11 17 17 8 15 18 15 18 18 2 9 12 9 12 12 7 11 11 19 20 21 20 21 21 22 23 24 23 24 24 6 10 10 25 26 27 26 27 27 91.1825 115.4475 119.0283 95.4953 125.1913 103.6605 107.9158 108.9794 114.5151 111.3783 110.0357 103.2639 116.7641 114.9017 87.5831 112.4178 117.3066 107.4795 107.1902 107.0729 115.3158 111.6369 107.7609 110.4358 114.8136 109.6249 122.0742 110.9413 85.9002 132.7603 135.8133 91.0207 111.4002 111.2461 112.2516 106.6006 107.7867 107.2775 111.8133 111.2548 111.4678 107.3241 107.7123 107.0263 126.4095 109.5345 124.056 108.1051 110.2083 110.255 108.7308 108.7473 110.7271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 16 16 15 15 15 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 3 3 3 13 13 13 14 14 14 3 3 3 10 10 10 14 14 14 3 3 3 10 10 10 13 13 13 3 3 3 7 7 7 17 17 17 7 7 8 8 18 18 1 1 2 2 9 9 3 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 15 15 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 10 13 14 7 11 17 6 10 25 26 27 3 11 17 3 11 17 8 15 18 8 15 18 4 11 4 11 7 15 18 7 15 18 7 15 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 12 1 2 12 1 2 12 5 6 5 6 5 6 4 7 4 7 4 7 -36.3908 85.4356 -155.0952 31.3562 125.3911 -91.4226 0.0026 179.9726 -179.9198 61.3714 -61.1642 -18.959 -135.9032 105.4581 116.7282 -0.216 -118.8546 -8.0828 -132.6026 111.9906 -129.7757 105.7046 -9.7023 -173.1494 0.2149 -41.5171 131.8471 30.5409 149.9954 -86.5914 -86.7674 32.6871 156.1003 147.5781 -92.9674 30.4458 57.5322 176.3222 -63.4543 172.3815 -68.8285 51.395 -61.2655 57.5245 177.748 59.9614 179.9506 -60.6711 -53.794 66.1952 -174.4265 178.1049 -61.9059 57.4724 146.801 8.7529 -103.4543 -109.554 112.398 0.1908 4.5112 -133.5368 114.256 -176.0137 3.9572 64.3725 -115.6566 -61.066 118.9049 -72.2904 114.7013 49.9427 -123.0656 172.8035 -0.2048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7260 NPrTT= 35318 LenC2= 6873 LenP2D= 22733. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 2.09D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00312 0.00374 0.00576 0.00765 0.01274 0.01461 0.02129 0.02199 0.03551 0.03878 0.04114 0.04299 0.04861 0.05387 0.05479 0.05496 0.05649 0.05699 0.06110 0.06390 0.07148 0.07406 0.08214 0.09186 0.09476 0.10316 0.10765 0.10946 0.11603 0.12300 0.13502 0.15654 0.15801 0.15983 0.16000 0.16003 0.16016 0.16037 0.16045 0.16122 0.16500 0.16892 0.17212 0.17451 0.21585 0.23239 0.24547 0.24959 0.25026 0.25187 0.26385 0.27333 0.28742 0.28984 0.29595 0.31181 0.33731 0.33840 0.34064 0.34082 0.34108 0.34175 0.34205 0.34330 0.34341 0.34363 0.34374 0.34662 0.37131 0.39880 0.46576 0.50882 0.91440 0.99614 RFO step: Lambda=-3.06781733D-07. 1 2 0.00115251 0.00000065 0.00000181 0.00000174 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 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 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 3.79548 3.75278 3.69810 3.57760 2.33596 2.63720 2.80917 2.35359 2.81202 2.76549 2.67172 3.01091 2.91635 2.90689 2.98156 2.07521 2.90369 2.08955 2.98295 2.08326 2.09250 2.08525 2.08568 2.08943 2.08636 2.07569 2.08426 2.08280 1.54364 2.01726 2.08672 1.67661 2.26470 1.82641 1.88861 1.88425 1.96731 1.93631 1.95396 1.81363 2.10772 1.94010 1.52381 2.02702 2.00581 1.87586 1.95727 1.90364 1.94296 1.90386 1.87961 1.93637 1.96460 1.98801 2.05358 1.98200 1.50581 2.32432 2.38891 1.56913 1.91445 1.92881 1.95801 1.88511 1.89098 1.88456 1.94490 1.91177 1.93380 1.89249 1.89200 1.88748 2.16684 1.89968 2.21646 1.82836 1.92358 1.91686 1.94347 1.94198 1.90847 -0.61015 1.49140 -2.67371 0.60042 2.26248 -1.59227 -0.00935 -3.13076 -3.14094 1.04991 -1.05380 -0.47714 -2.58998 1.65913 2.02032 -0.09252 -2.12659 0.01096 -2.12996 2.07279 -2.24111 1.90116 -0.17928 -3.00970 0.09238 -0.61514 2.48694 0.44587 2.59560 -1.61581 -1.60243 0.54729 2.61907 2.47367 -1.65979 0.41199 1.00082 3.07739 -1.10162 3.01201 -1.19462 0.90957 -1.07358 1.00298 3.10717 0.96095 3.05502 -1.14728 -1.03081 1.06326 -3.13904 3.03793 -1.15118 0.92970 2.54385 0.25906 -1.74314 -1.91364 2.08475 0.08256 0.14021 -2.14458 2.13641 -2.72515 0.43735 1.45559 -1.66510 -0.63065 2.53185 -1.29724 1.88651 0.94213 -2.15730 3.01263 -0.08681 0.00002 0.00007 -0.00005 -0.00005 -0.00003 -0.00002 0.00006 0.00013 0.00003 0.00006 0.00014 0.00008 0.00004 0.00006 0.00014 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00006 0.00007 0.00004 -0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00006 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00025 0.00029 -0.00032 -0.00014 0.00007 -0.00007 -0.00001 0.00014 0.00018 0.00020 0.00022 0.00013 0.00017 0.00000 0.00033 0.00002 0.00023 0.00002 0.00017 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00016 0.00031 -0.00006 -0.00017 0.00020 -0.00003 0.00024 -0.00007 -0.00018 0.00001 0.00004 -0.00012 0.00011 0.00000 0.00012 -0.00024 0.00007 -0.00004 0.00000 -0.00007 0.00007 -0.00011 0.00013 0.00002 -0.00021 0.00025 -0.00016 0.00025 -0.00016 -0.00010 -0.00011 0.00017 0.00005 -0.00015 -0.00016 0.00013 -0.00003 0.00017 -0.00016 -0.00008 -0.00015 0.00019 0.00003 0.00017 -0.00026 0.00018 0.00006 0.00026 0.00017 0.00003 -0.00003 -0.00003 -0.00037 -0.00008 -0.00019 -0.00005 0.00013 0.00024 0.00050 -0.00040 -0.00002 -0.00005 -0.00026 0.00007 -0.00012 -0.00026 -0.00035 -0.00007 -0.00021 -0.00030 0.00014 0.00008 -0.00005 0.00027 0.00021 0.00009 0.00066 0.00021 0.00054 0.00009 -0.00005 -0.00003 0.00011 -0.00023 -0.00020 -0.00007 -0.00015 -0.00013 0.00001 0.00054 0.00064 0.00065 0.00055 0.00065 0.00066 0.00045 0.00055 0.00056 -0.00010 0.00000 0.00007 -0.00002 0.00007 0.00015 0.00018 0.00027 0.00034 0.00007 0.00042 0.00024 0.00001 0.00036 0.00019 -0.00018 0.00017 0.00000 -0.00033 0.00006 -0.00033 0.00006 -0.00032 0.00007 -0.00095 -0.00047 -0.00047 0.00001 -0.00067 -0.00020 -0.00010 0.00001 -0.00030 -0.00015 -0.00007 -0.00011 -0.00006 0.00008 0.00002 -0.00001 0.00008 0.00031 0.00003 0.00029 0.00018 -0.00003 -0.00019 -0.00002 -0.00016 -0.00002 -0.00008 -0.00004 -0.00003 -0.00006 -0.00003 -0.00006 0.00001 0.00004 0.00022 0.00001 0.00011 -0.00002 0.00009 0.00008 0.00018 0.00004 -0.00004 -0.00011 -0.00011 -0.00020 -0.00016 0.00002 -0.00007 0.00004 0.00029 -0.00006 0.00011 0.00017 0.00014 -0.00017 -0.00019 0.00005 0.00002 -0.00022 -0.00004 0.00015 0.00001 -0.00003 0.00001 0.00003 -0.00008 -0.00012 0.00001 0.00001 0.00003 0.00015 -0.00002 0.00017 -0.00006 0.00002 -0.00004 -0.00007 0.00011 -0.00012 0.00002 -0.00012 -0.00009 -0.00001 0.00018 0.00014 -0.00010 0.00043 0.00051 0.00050 0.00011 -0.00015 0.00017 0.00018 -0.00023 -0.00052 -0.00061 -0.00043 -0.00075 -0.00055 -0.00085 -0.00053 -0.00033 -0.00062 0.00117 0.00096 0.00102 0.00090 0.00069 0.00075 0.00015 0.00034 0.00042 0.00060 -0.00094 -0.00076 -0.00102 -0.00118 -0.00099 -0.00125 -0.00090 -0.00072 -0.00098 -0.00012 -0.00023 -0.00011 0.00006 -0.00005 0.00007 -0.00021 -0.00032 -0.00021 -0.00024 -0.00012 -0.00013 -0.00030 -0.00017 -0.00019 -0.00007 0.00006 0.00004 0.00083 0.00076 0.00060 0.00053 0.00047 0.00030 0.00059 0.00053 0.00037 0.00010 -0.00033 -0.00001 -0.00043 0.00024 -0.00018 -0.00011 -0.00031 -0.00011 -0.00030 -0.00012 -0.00031 0.00015 0.00030 -0.00062 -0.00030 0.00000 -0.00018 -0.00007 0.00022 0.00020 0.00019 0.00029 0.00044 0.00020 0.00029 0.00051 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00012 -0.00007 -0.00005 -0.00009 -0.00003 -0.00009 0.00003 0.00006 0.00038 0.00031 0.00005 -0.00019 0.00029 0.00004 0.00041 -0.00003 -0.00022 -0.00010 -0.00007 -0.00032 -0.00005 0.00002 0.00005 -0.00019 0.00036 -0.00009 0.00011 0.00010 0.00021 -0.00028 -0.00006 0.00007 -0.00019 0.00003 -0.00020 0.00040 -0.00015 -0.00012 -0.00009 0.00020 -0.00003 -0.00027 -0.00015 0.00014 0.00000 0.00033 -0.00017 0.00009 -0.00022 0.00021 -0.00001 0.00011 -0.00015 0.00007 0.00008 0.00014 0.00008 0.00003 0.00015 0.00011 -0.00047 0.00034 0.00032 0.00045 0.00024 0.00008 0.00067 -0.00022 -0.00025 -0.00057 -0.00087 -0.00036 -0.00087 -0.00081 -0.00120 -0.00060 -0.00053 -0.00092 0.00131 0.00104 0.00097 0.00117 0.00090 0.00084 0.00081 0.00055 0.00096 0.00069 -0.00099 -0.00078 -0.00091 -0.00140 -0.00119 -0.00132 -0.00105 -0.00084 -0.00097 0.00043 0.00041 0.00054 0.00061 0.00060 0.00073 0.00024 0.00023 0.00036 -0.00034 -0.00012 -0.00006 -0.00032 -0.00010 -0.00004 0.00011 0.00033 0.00039 0.00089 0.00118 0.00084 0.00054 0.00083 0.00049 0.00042 0.00071 0.00036 -0.00023 -0.00026 -0.00034 -0.00037 -0.00008 -0.00011 -0.00106 -0.00078 -0.00057 -0.00029 -0.00079 -0.00051 3.79562 3.75308 3.69748 3.57730 2.33597 2.63702 2.80910 2.35381 2.81222 2.76568 2.67201 3.01135 2.91655 2.90718 2.98207 2.07519 2.90373 2.08955 2.98295 2.08326 2.09239 2.08518 2.08563 2.08933 2.08633 2.07560 2.08429 2.08286 1.54402 2.01757 2.08678 1.67642 2.26499 1.82645 1.88903 1.88422 1.96709 1.93621 1.95389 1.81331 2.10768 1.94013 1.52385 2.02682 2.00617 1.87577 1.95737 1.90375 1.94317 1.90357 1.87955 1.93644 1.96441 1.98804 2.05339 1.98241 1.50566 2.32420 2.38881 1.56933 1.91442 1.92854 1.95786 1.88525 1.89099 1.88488 1.94472 1.91186 1.93358 1.89271 1.89199 1.88759 2.16669 1.89975 2.21654 1.82849 1.92366 1.91689 1.94362 1.94208 1.90800 -0.60981 1.49172 -2.67325 0.60066 2.26257 -1.59159 -0.00957 -3.13101 -3.14152 1.04903 -1.05416 -0.47801 -2.59079 1.65793 2.01972 -0.09305 -2.12752 0.01227 -2.12892 2.07376 -2.23993 1.90206 -0.17844 -3.00889 0.09292 -0.61418 2.48763 0.44488 2.59482 -1.61672 -1.60384 0.54610 2.61775 2.47262 -1.66063 0.41102 1.00125 3.07780 -1.10107 3.01262 -1.19402 0.91029 -1.07334 1.00321 3.10752 0.96061 3.05490 -1.14734 -1.03113 1.06316 -3.13908 3.03804 -1.15085 0.93009 2.54474 0.26024 -1.74230 -1.91310 2.08558 0.08304 0.14063 -2.14388 2.13677 -2.72539 0.43709 1.45525 -1.66547 -0.63073 2.53174 -1.29830 1.88573 0.94156 -2.15759 3.01184 -0.08731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.004604 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.243069e-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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 14 16 16 16 11 11 8 9 12 15 16 15 9 10 12 10 13 14 11 17 15 18 12 19 20 21 22 23 24 25 26 27 2.0085 1.9859 1.957 1.8932 1.2361 1.3955 1.4865 1.2455 1.4881 1.4634 1.4138 1.5933 1.5433 1.5383 1.5778 1.0982 1.5366 1.1057 1.5785 1.1024 1.1073 1.1035 1.1037 1.1057 1.1041 1.0984 1.1029 1.1022 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 15 9 9 10 3 3 3 10 10 13 3 3 3 7 7 11 7 7 7 8 8 15 1 1 1 2 2 9 4 4 7 8 8 8 19 19 20 8 8 8 22 22 23 5 5 6 5 5 5 25 25 26 3 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 9 16 10 12 12 10 13 14 13 14 14 7 11 17 11 17 17 8 15 18 15 18 18 2 9 12 9 12 12 7 11 11 19 20 21 20 21 21 22 23 24 23 24 24 6 10 10 25 26 27 26 27 27 88.444 115.5802 119.5604 96.0626 129.7578 104.6454 108.2096 107.9598 112.7185 110.9425 111.9538 103.9134 120.7636 111.1597 87.3076 116.1394 114.9247 107.479 112.1432 109.0708 111.3236 109.0829 107.6938 110.9459 112.563 113.9044 117.6615 113.5605 86.2765 133.1736 136.8743 89.9043 109.6898 110.5126 112.1858 108.0089 108.3454 107.9771 111.4343 109.5364 110.7985 108.4319 108.4037 108.1448 124.1507 108.8439 126.9939 104.7571 110.2128 109.828 111.3525 111.267 109.3473 -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 = 0.0001|-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 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 9 9 9 8 8 8 16 16 15 15 15 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 3 3 3 13 13 13 14 14 14 3 3 3 10 10 10 14 14 14 3 3 3 10 10 10 13 13 13 3 3 3 7 7 7 17 17 17 7 7 8 8 18 18 1 1 2 2 9 3 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 15 15 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 10 13 14 7 11 17 6 10 25 26 27 3 11 17 3 11 17 8 15 18 8 15 18 4 11 4 11 7 15 18 7 15 18 7 15 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 12 1 2 12 1 2 12 5 6 5 6 5 6 4 7 4 7 4 -34.9589 85.4512 -153.1923 34.4015 129.6308 -91.2301 -0.5357 -179.3795 -179.9627 60.1551 -60.3783 -27.338 -148.3951 95.0613 115.7558 -5.3012 -121.8449 0.6282 -122.0376 118.7619 -128.4059 108.9284 -10.2722 -172.443 5.2929 -35.2448 142.4911 25.5466 148.717 -92.5792 -91.8128 31.3577 150.0614 141.7309 -95.0987 23.605 57.343 176.3212 -63.118 172.5752 -68.4465 52.1143 -61.5116 57.4667 178.0275 55.0582 175.0399 -65.7341 -59.0612 60.9205 -179.8536 174.0604 -65.9579 53.268 145.7518 14.8428 -99.8745 -109.6435 119.4474 4.7302 8.0335 -122.8755 122.4072 -156.1399 25.0582 83.399 -95.403 -36.1339 145.0642 -74.3262 108.0893 53.9803 -123.6042 172.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.9741999999999 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.185336 0.000000 4.551771 3.393515 0.000000 3.538589 3.407825 4.406281 0.000000 7.008480 6.731611 4.728520 4.760669 0.000000 5.443968 6.178024 4.712163 3.814060 2.310109 0.000000 3.499942 3.590224 2.594056 2.360100 3.574578 2.636186 0.000000 5.526695 4.728770 1.862657 4.422716 2.977815 3.502939 2.413930 0.000000 2.942503 3.038294 1.830058 3.302620 4.721906 3.834530 1.465938 2.638048 0.000000 4.935703 4.450823 2.685468 3.121778 2.336338 2.404645 1.448908 1.543973 2.511896 0.000000 1.947558 1.930703 2.869717 2.552967 5.608645 4.579144 2.077347 3.854213 1.534985 3.343007 0.000000 2.861385 2.869321 3.355885 1.210101 4.523145 3.489189 1.364908 3.577849 2.096466 2.498349 1.541887 0.000000 6.088612 5.893295 2.753885 5.505424 3.264210 3.565848 3.238174 1.534784 3.268652 2.589579 4.736948 4.575333 0.000000 6.830197 5.444222 2.768195 5.288755 3.209121 4.547272 3.701063 1.529720 3.998936 2.538858 5.010013 4.655515 2.510844 0.000000 5.702092 5.784352 4.027668 3.735500 1.363464 1.223573 2.369802 2.567937 3.596374 1.495321 4.441247 3.363964 2.924631 3.401279 0.000000 8.003921 8.046932 6.073754 5.751738 1.431229 2.722133 4.731473 4.307393 5.916856 3.666252 6.797438 5.632287 4.261023 4.518260 2.363143 0.000000 2.964849 3.897440 2.496531 4.057783 5.104243 3.915592 2.137670 3.157537 1.094190 3.162300 2.257085 2.872511 3.275896 4.631670 3.926087 6.148469 0.000000 5.300441 4.296773 3.131370 2.839827 2.583012 3.078179 2.059208 2.200232 3.149184 1.098414 3.583495 2.565371 3.505137 2.616665 2.108213 3.931733 3.996614 0.000000 6.649379 6.276360 2.920680 6.384683 4.223532 4.654720 4.105318 2.187775 3.818734 3.534498 5.307553 5.389290 1.096614 2.782751 4.006835 5.184242 3.759024 4.354398 0.000000 6.918928 6.785499 3.751151 5.969295 2.725508 3.425175 3.844091 2.185202 4.180198 2.932221 5.588286 5.183843 1.095761 2.750259 2.768812 3.480309 4.184958 3.769873 1.757799 0.000000 5.480050 5.844934 2.987828 5.350504 3.676764 3.259597 3.012613 2.197692 2.922242 2.816742 4.422048 4.349244 1.095737 3.482270 2.994360 4.533595 2.604109 3.877867 1.771247 1.764803 0.000000 6.813646 5.001884 2.968125 4.974590 3.650203 4.981225 3.833680 2.188189 4.193178 2.761111 4.898625 4.499941 3.480568 1.096282 3.810720 5.007510 5.018393 2.405886 3.786337 3.776799 4.349379 0.000000 7.561694 6.363321 3.762094 5.714445 2.622180 4.418788 4.214610 2.180362 4.765244 2.849922 5.796061 5.213579 2.783831 1.095136 3.238996 3.767944 5.321373 2.894954 3.165587 2.572461 3.785185 1.765266 0.000000 7.387698 5.891793 2.969556 6.217363 4.150419 5.452789 4.506812 2.184019 4.504535 3.499658 5.595415 5.485384 2.752089 1.096453 4.362908 5.367294 5.037590 3.663960 2.572118 3.065330 3.780977 1.770718 1.762024 0.000000 8.967675 8.752898 6.667937 6.577148 2.053330 3.792718 5.599155 4.836000 6.745188 4.388220 7.646572 6.494319 4.804669 4.712777 3.272463 1.093271 7.033911 4.510450 5.601142 3.920590 5.253703 5.172299 3.783598 5.476564 0.000000 8.073201 8.425435 6.227770 6.246709 2.080326 2.724490 4.946669 4.492402 5.991391 4.028565 7.013937 5.977931 4.071512 4.897389 2.663676 1.094242 6.028728 4.542971 4.950114 3.203755 4.185857 5.562770 4.203868 5.628813 1.777899 0.000000 7.984910 8.184745 6.620928 5.514873 2.080747 2.722228 4.910398 4.971178 6.230608 4.028071 6.911125 5.599303 5.077580 5.276545 2.662780 1.094040 6.489140 4.164233 6.071540 4.412377 5.221767 5.616911 4.604884 6.213953 1.777919 1.800464 0.000000 0.5029630 0.1937116 0.1685515 -10.04747 -10.02531 -10.02506 -9.99983 -9.98359 -9.98079 -9.96469 -9.91029 -9.90951 -7.70542 -5.72850 -5.72417 -5.71368 -1.05483 -1.01276 -0.97383 -0.95310 -0.82878 -0.79525 -0.75225 -0.74875 -0.69881 -0.69507 -0.65281 -0.62405 -0.60018 -0.55636 -0.53785 -0.50681 -0.49837 -0.48002 -0.46628 -0.45474 -0.43727 -0.43462 -0.42650 -0.40953 -0.40262 -0.39522 -0.38951 -0.37940 -0.36848 -0.36284 -0.35638 -0.34698 -0.33939 -0.33249 -0.32845 -0.30843 -0.28683 -0.28380 -0.27162 -0.26451 -0.25402 -0.25128 -0.24727 -0.23350 -0.21689 -0.09045 -0.07671 -0.06514 -0.02491 -0.01630 0.01783 0.02708 0.03196 0.04258 0.04951 0.05793 0.06233 0.07314 0.07701 0.08733 0.08849 0.09098 0.09935 0.11006 0.11615 0.12848 0.13775 0.14854 0.15195 0.15395 0.16519 0.16883 0.17108 0.18386 0.18941 0.19681 0.21038 0.22048 0.22623 0.23610 0.24516 0.25366 0.26618 0.27685 0.29335 0.30044 0.30335 0.30592 0.31285 0.32426 0.34489 0.35665 0.37004 0.37521 0.38304 0.39008 0.39434 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-0.03150 -0.71393 -1.12130 -0.41396 -0.59419 0.11759 -0.18018 0.53721 0.11389 -0.47072 -0.04839 0.55596 -1.31881 -0.63313 1.23446 0.80881 0.33409 -0.03182 0.31466 -0.37774 -0.34422 -0.26381 -0.11597 0.44345 -0.15157 -0.34609 -0.21309 -0.02154 0.32475 0.30056 0.00579 0.00815 -0.01047 -0.00321 0.02843 -0.00476 0.02590 -0.01908 -0.02031 -0.17541 0.00053 0.01519 0.00093 0.00493 -0.01990 0.00713 0.05449 0.00565 -0.00912 0.00041 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.21695 0.76639 1.20036 1.24248 1.20267 0.37107 0.42135 0.36973 0.02129 0.01869 0.02255 1.21735 0.77767 1.23654 1.28896 1.11723 0.39520 0.42740 0.30600 0.02512 0.02647 0.01856 0.74106 1.22731 0.97819 1.00741 1.07439 0.88269 1.79105 1.79651 1.80856 0.21254 0.21137 0.20900 0.60030 0.67405 0.83461 0.34933 0.49434 0.79165 1.13249 0.85917 0.97894 0.83760 1.28983 1.05260 1.05303 0.40911 0.25304 0.27380 1.13230 0.85934 0.94674 0.87611 1.00426 1.21570 1.23713 0.13326 0.40721 0.42896 1.13251 0.85913 0.97923 0.84285 1.29629 1.06297 1.02903 0.42143 0.26676 0.28977 1.15931 0.83071 0.84308 0.68324 0.97550 1.02668 1.07073 0.07711 0.19459 0.19332 1.17444 0.81393 0.71285 0.68979 0.81646 0.83278 0.90365 0.09631 0.07778 0.09412 1.17439 0.81394 0.72857 0.72957 0.82038 0.80888 0.96358 0.00538 0.06617 0.33011 1.17426 0.81389 0.73581 0.59275 0.80773 0.88794 0.95024 0.02285 0.01061 0.13916 1.17467 0.81364 0.71519 0.96207 0.82698 0.84828 0.80961 0.15034 0.18396 0.18993 1.17445 0.81398 0.79120 0.17423 0.87233 0.84071 0.81352 0.06900 0.09257 0.10355 1.17421 0.81422 0.72444 0.68491 0.91489 0.93999 0.87046 0.17389 0.22849 0.14033 1.17420 0.81425 0.72412 0.69632 0.92341 0.91685 0.88890 0.19728 0.19469 0.16494 1.17452 0.81384 0.80662 0.18836 0.84310 0.85121 0.79198 0.04805 0.11597 0.13362 1.17427 0.81432 0.75080 0.66315 0.79851 0.89861 0.97256 0.11264 0.15201 0.18435 0.51209 0.12653 0.50930 0.18826 0.51036 0.24387 0.51335 0.25750 0.51442 0.23698 0.51212 0.24674 0.50924 0.23784 0.51163 0.25584 0.51543 0.24536 0.51397 0.24481 0.51297 0.23435 -5.4983 3.3493 0.6298 6.4688 -109.3445 -127.3643 -119.7562 3.3046 3.8692 -0.9877 9.4771 -8.5426 -0.9345 3.3046 3.8692 -0.9877 -276.9731 -37.9041 -5.8967 -86.8725 -30.9675 -1.9719 -61.7703 -6.2582 -3.9664 -17.2933 -4232.8815 -1547.0257 -728.3757 124.3575 -24.5002 -5.1830 45.4469 -21.8895 42.3327 -976.7723 -856.7956 -392.3497 -9.6492 23.3085 6.8246 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 0 361.9741999999999 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290815 0.000000 4.698487 3.497991 0.000000 3.755197 3.597348 4.527518 0.000000 7.061045 7.072296 4.981528 4.825674 0.000000 5.578540 6.601761 4.778096 4.469716 2.334561 0.000000 3.562970 3.711852 2.674559 2.432788 3.647244 2.904472 0.000000 5.626787 4.977148 1.956952 4.563114 3.175621 3.417740 2.465958 0.000000 2.992521 3.056522 1.893187 3.389364 4.845907 3.910007 1.488055 2.685631 0.000000 5.020521 4.754418 2.818684 3.260851 2.386169 2.493058 1.463434 1.593307 2.550416 0.000000 2.008479 1.985884 3.021460 2.620686 5.747392 4.833508 2.117334 4.006897 1.577772 3.476160 0.000000 3.015799 2.990223 3.460892 1.236139 4.604772 3.965973 1.413813 3.693771 2.158141 2.605181 1.578508 0.000000 6.094588 6.060317 2.845849 5.667600 3.516687 3.239616 3.318368 1.543266 3.315444 2.611430 4.848315 4.706277 0.000000 6.966745 5.748476 2.837668 5.376916 3.402064 4.492064 3.719068 1.538262 4.041024 2.580105 5.173211 4.730082 2.554009 0.000000 5.763499 6.130710 4.155921 4.042972 1.395546 1.245465 2.489543 2.584606 3.655904 1.536568 4.598963 3.590834 2.854331 3.431973 0.000000 8.087557 8.451545 6.347392 5.956171 1.486548 2.754109 4.890517 4.497857 6.087462 3.772493 6.993749 5.822746 4.471608 4.705155 2.439026 0.000000 2.945649 3.842342 2.508187 4.202646 5.231693 3.880268 2.204559 3.156478 1.098151 3.173388 2.270607 2.985027 3.266335 4.634572 3.936577 6.311736 0.000000 5.548255 4.794665 3.294758 3.033401 2.450477 3.269959 2.102793 2.216590 3.258360 1.105740 3.843057 2.735898 3.493315 2.584149 2.148601 3.905923 4.072975 0.000000 6.661763 6.401160 2.971960 6.527562 4.489116 4.320372 4.175813 2.177942 3.861003 3.558625 5.416726 5.505520 1.102415 2.810560 3.942929 5.407101 3.743465 4.344898 0.000000 6.908374 6.986719 3.852927 6.132047 2.980614 3.017614 3.918140 2.192126 4.226385 2.932737 5.696181 5.312351 1.107306 2.793121 2.651736 3.677806 4.184576 3.707759 1.787805 0.000000 5.415157 5.931083 3.065055 5.518061 3.908431 2.899275 3.101871 2.210297 2.952771 2.826973 4.484054 4.479633 1.103467 3.524172 2.919215 4.744460 2.584369 3.879360 1.788496 1.788295 0.000000 6.967566 5.310788 2.967713 5.030184 3.844530 5.072780 3.819261 2.196641 4.195362 2.829023 5.040295 4.536546 3.517471 1.103693 3.923162 5.234641 4.990054 2.439560 3.791945 3.833852 4.379059 0.000000 7.634276 6.647368 3.837155 5.741596 2.753820 4.291824 4.187367 2.174006 4.779232 2.816184 5.908564 5.234885 2.845060 1.105678 3.195106 3.899826 5.310289 2.731207 3.243518 2.636466 3.838731 1.792301 0.000000 7.560139 6.220848 3.061250 6.335735 4.337924 5.306042 4.553527 2.188899 4.581010 3.549669 5.802768 5.594008 2.762839 1.104055 4.354564 5.523049 5.056466 3.663656 2.568147 3.060190 3.800952 1.790667 1.789351 0.000000 9.004321 9.090945 6.949723 6.593643 2.061108 3.816867 5.683335 5.056325 6.894082 4.444358 7.779231 6.556069 5.138865 4.936099 3.316385 1.098407 7.208512 4.361823 5.979305 4.289586 5.578641 5.382175 3.980521 5.710508 0.000000 8.277415 8.840645 6.455050 6.601517 2.135247 2.737382 5.202401 4.588450 6.222100 4.130858 7.294937 6.295122 4.184602 4.905557 2.731451 1.102941 6.271041 4.504349 5.044034 3.257162 4.386729 5.623871 4.126825 5.571165 1.818018 0.000000 7.936094 8.586852 6.853780 5.756769 2.129816 2.741769 5.010121 5.136295 6.305623 4.131874 7.032321 5.767915 5.165620 5.521361 2.726815 1.102172 6.507876 4.251775 6.176486 4.480643 5.251616 5.958154 4.813501 6.414269 1.816456 1.799089 0.000000 0.4693401 0.1823749 0.1579327 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7260 NPrTT= 35318 LenC2= 6830 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 2.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1053.54687603092 -1053.10620821109 0.440667819828 -1053.71341114757 -0.607202936474 -1053.82184313811 -0.108431990546 -1053.85809213242 -0.036248994304 -1053.86901814471 -0.010926012289 -1053.87059566467 -0.001577519959 -1053.87076856481 -0.000172900141 -1053.87079092967 -0.000022364866 -1053.87079365805 -0.000002728379 -1053.87079418633 -0.000000528275 -1053.87079424393 -0.000000057606 -1053.87079425168 -0.000000007751 -1053.87079425226 -0.000000000576 -1053.87079425237 -0.000000000106 -1053.87079425238 -0.000000000010 -1053.87079425 16 1.033387022248e+03 -4.995663173570e+03 1.644450071210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378972. IVT= 131884 IEndB= 131884 NGot= 4160749568 MDV= 3988965029 LenX= 3988965029 LenY= 3988927724 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.16317841e+00 1.31773568e+00 2.47797746e-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 35 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015776407 -0.008213308 0.018893445 0.009497393 0.014495251 -0.012453122 0.018098077 0.036464220 -0.002771403 0.000027157 -0.035310530 -0.032142382 -0.002117185 0.014781123 -0.014329688 -0.006019578 -0.027283618 0.021916562 -0.018584547 0.003732651 0.008255330 -0.019108704 0.008652531 0.000103072 -0.004994330 0.010979734 0.011809521 0.003907829 -0.010270203 0.001291879 0.013999520 -0.019980443 0.003581166 0.013778676 0.008886588 0.000208114 -0.004408144 -0.004690438 0.004591684 -0.000028651 0.003621409 -0.005503580 0.001423972 0.014230583 -0.007040359 -0.023285967 -0.011414589 0.002582507 0.006004321 0.004886044 0.003197512 -0.003051635 0.004121965 -0.007814560 0.002790848 0.003969925 -0.001236249 -0.006837025 -0.003309417 -0.001882058 0.003754423 -0.002689821 0.004550396 0.003790537 -0.000434920 -0.004373536 -0.004662340 -0.004393645 0.001690980 0.001083229 0.005036459 0.002386547 -0.001236937 0.004500712 -0.004266358 -0.000486930 -0.003549640 0.006654027 0.000889584 -0.006818623 0.002100552 0.036464220 0.011384572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.89772184271 -1053.89779005224 -0.000068209530 -1053.89778686662 0.000003185625 -1053.89779103043 -0.000004163817 -1053.89779111059 -0.000000080161 -1053.89779120743 -0.000000096832 -1053.89779121025 -0.000000002819 -1053.89779121071 -0.000000000463 -1053.89779121071 -0.000000000005 -1053.89779121073 -0.000000000017 -1053.89779121 10 1.032124219247e+03 -4.925030896343e+03 1.610013070434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378972. IVT= 131884 IEndB= 131884 NGot= 4160749568 MDV= 3988965029 LenX= 3988965029 LenY= 3988927724 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.103827 -18.833503 -18.786396 -18.783382 -14.070907 -10.053717 -10.039851 -10.037822 -10.005455 -9.992449 -9.988391 -9.969876 -9.914469 -9.913420 -7.704484 -5.727603 -5.724099 -5.712974 -1.034265 -0.997146 -0.957711 -0.935349 -0.811724 -0.779992 -0.744562 -0.736969 -0.689356 -0.685705 -0.650362 -0.621305 -0.594724 -0.548507 -0.528043 -0.497768 -0.487364 -0.476425 -0.452826 -0.448999 -0.434123 -0.426295 -0.420489 -0.409393 -0.400891 -0.387055 -0.385249 -0.377354 -0.371660 -0.360487 -0.357182 -0.346971 -0.335462 -0.332363 -0.329285 -0.305419 -0.285908 -0.282275 -0.272562 -0.265813 -0.256479 -0.255510 -0.247163 -0.240490 -0.218069 -0.101010 -0.097961 -0.076996 -0.043633 -0.031761 0.011982 0.017294 0.027365 0.032930 0.043693 0.049275 0.056869 0.070973 0.072562 0.078426 0.081044 0.086736 0.095989 0.099341 0.110477 0.118928 0.125717 0.139114 0.142473 0.150583 0.154942 0.157931 0.160414 0.172739 0.177541 0.188868 0.207151 0.215858 0.217761 0.227464 0.231162 0.244673 0.253704 0.273213 0.281358 0.286344 0.290260 0.296143 0.302693 0.317006 0.338081 0.344606 0.350496 0.361260 0.367695 0.377014 0.385083 0.397325 0.408107 0.418563 0.423037 0.430946 0.439159 0.452300 0.467323 0.468632 0.481123 0.487934 0.494556 0.508847 0.523668 0.528037 0.538906 0.575185 0.584274 0.619595 0.625152 0.656435 0.663163 0.680598 0.708770 0.744791 0.758328 0.765302 0.788844 0.809100 0.828119 0.832724 0.844058 0.878466 0.891882 0.899365 0.927805 0.952393 0.974492 0.994123 1.025881 1.036414 1.044518 1.054473 1.082400 1.103179 1.111362 1.124633 1.135813 1.158367 1.204511 1.236884 1.286379 1.368878 1.478602 1.644732 1.694739 1.735853 5.136577 5.160328 5.208251 6.648690 7.129575 7.487111 22.365188 22.392967 22.455132 22.489345 22.521286 22.554882 22.615530 22.626527 22.639280 31.478542 41.492155 41.509627 41.536695 191.668660 121.096082 29.115825 29.116516 29.116793 22.044281 15.955861 15.956508 15.960392 15.957962 15.956963 15.961299 15.958325 15.955922 15.955730 18.393185 17.454344 17.458899 17.473983 2.487483 2.451922 2.813632 2.031266 1.155329 1.221703 0.559764 1.584937 1.751908 1.581248 1.356267 1.658866 1.883678 1.738148 1.536329 1.569428 1.344462 1.270021 1.311922 1.475571 1.676032 1.869984 1.228742 1.284561 1.492681 1.552775 1.256769 1.639653 1.385271 1.230779 1.578045 1.511915 1.665204 1.369184 1.777745 1.757770 0.946072 2.301471 1.069023 0.771738 1.866900 1.236952 2.056827 1.976423 1.886839 1.712576 1.547277 2.246237 2.122013 2.005684 1.793778 1.874243 0.582651 1.064717 1.003879 1.109993 0.912332 1.017469 0.402400 0.782380 0.831179 1.173479 1.260411 1.199257 1.355255 1.690008 1.519309 1.954680 1.526308 1.064009 1.005252 1.330544 1.285401 1.493459 1.531110 1.399015 1.621316 1.781919 1.599249 1.844617 1.679007 1.556383 1.666156 1.488399 2.038010 1.773524 1.797273 1.773108 1.674018 1.262193 2.165884 1.769314 2.006450 2.365593 2.155407 1.839665 1.334462 1.885653 1.602768 1.604782 1.767932 1.587792 1.782142 1.812194 1.367593 1.515571 1.761267 2.072714 1.786691 2.293099 2.469674 2.431793 2.272204 2.247097 2.012608 2.196917 2.531640 2.487610 2.414601 2.579965 2.491647 2.660997 2.603496 2.593587 2.545924 2.717286 2.684163 2.800483 2.855378 2.784098 2.891387 2.995342 2.815261 2.956379 3.024772 2.939136 2.583804 2.818722 2.804451 2.771506 2.782029 2.890443 2.902283 2.712931 2.656375 2.805007 2.903336 3.143526 2.858530 3.311111 3.903421 5.118358 5.100566 5.412040 13.831739 13.867165 13.743460 5.247879 3.341141 27.804306 57.408287 57.405680 57.399518 57.391172 57.400734 57.381628 57.394236 57.372436 57.396232 80.072849 105.847258 105.844894 105.839791 495.230893 1.032124219247D+03 PT1850.900S 2017-06-16T20:50:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br Br S O O O N C C C C C C C C C H H H H H H H H H H H 0.146476 0.163498 0.315638 -0.139612 -0.241010 -0.179978 -0.054261 -0.212105 -0.440971 -0.135256 -0.674666 0.254467 -0.665835 -0.694952 0.232735 -0.521223 0.361383 0.302446 0.245776 0.229145 0.248607 0.241133 0.252918 0.232536 0.239217 0.241213 0.252680 0.00000 -10.05372 -10.03985 -10.03782 -10.00546 -9.99245 -9.98839 -9.96988 -9.91447 -9.91342 -7.70448 -5.72760 -5.72410 -5.71297 -1.03426 -0.99715 -0.95771 -0.93535 -0.81172 -0.77999 -0.74456 -0.73697 -0.68936 -0.68571 -0.65036 -0.62131 -0.59472 -0.54851 -0.52804 -0.49777 -0.48736 -0.47642 -0.45283 -0.44900 -0.43412 -0.42629 -0.42049 -0.40939 -0.40089 -0.38706 -0.38525 -0.37735 -0.37166 -0.36049 -0.35718 -0.34697 -0.33546 -0.33236 -0.32929 -0.30542 -0.28591 -0.28227 -0.27256 -0.26581 -0.25648 -0.25551 -0.24716 -0.24049 -0.21807 -0.10101 -0.09796 -0.07700 -0.04363 -0.03176 0.01198 0.01729 0.02737 0.03293 0.04369 0.04927 0.05687 0.07097 0.07256 0.07843 0.08104 0.08674 0.09599 0.09934 0.11048 0.11893 0.12572 0.13911 0.14247 0.15058 0.15494 0.15793 0.16041 0.17274 0.17754 0.18887 0.20715 0.21586 0.21776 0.22746 0.23116 0.24467 0.25370 0.27321 0.28136 0.28634 0.29026 0.29614 0.30269 0.31701 0.33808 0.34461 0.35050 0.36126 0.36770 0.37701 0.38508 0.39733 0.40811 0.41856 0.42304 0.43095 0.43916 0.45230 0.46732 0.46863 0.48112 0.48793 0.49456 0.50885 0.52367 0.52804 0.53891 0.57519 0.58427 0.61960 0.62515 0.65644 0.66316 0.68060 0.70877 0.74479 0.75833 0.76530 0.78884 0.80910 0.82812 0.83272 0.84406 0.87847 0.89188 0.89936 0.92781 0.95239 0.97449 0.99412 1.02588 1.03641 1.04452 1.05447 1.08240 1.10318 1.11136 1.12463 1.13581 1.15837 1.20451 1.23688 1.28638 1.36888 1.47860 1.64473 1.69474 1.73585 5.13658 5.16033 5.20825 6.64869 7.12958 7.48711 22.36519 22.39297 22.45513 22.48935 22.52129 22.55488 22.61553 22.62653 22.63928 31.47854 41.49216 41.50963 41.53669 191.66866 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 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 -88.10383 -18.83350 -18.78640 -18.78338 -14.07091 -10.05372 -10.03985 -10.03782 -10.00546 -9.99245 -9.98839 -9.96988 -9.91447 -9.91342 -7.70448 -5.72760 -5.72410 -5.71297 -1.03426 -0.99715 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-0.07847 0.11187 0.21499 -0.03912 -0.09358 0.05903 0.24351 -0.11117 -0.32943 -1.19184 -0.86592 0.18899 -0.11777 -0.45841 -0.33640 0.19383 0.16715 0.52223 1.49188 0.95606 0.78794 -0.03884 -0.65057 -0.43061 0.62455 0.13045 -0.24098 -0.43623 -0.12811 0.12238 -0.23891 -0.27523 0.09466 -0.06121 0.32517 0.32336 0.00315 0.00665 -0.00576 0.00221 0.02016 -0.00338 0.01686 -0.01273 -0.00297 -0.17894 -0.00368 -0.00056 -0.00274 -0.00463 0.01375 0.00760 0.05326 0.01120 -0.00979 -0.00042 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.21854 0.76806 1.24472 1.23984 1.14938 0.41976 0.42864 0.35005 0.02189 0.01821 0.02022 1.21845 0.77551 1.19127 1.24190 1.20089 0.37532 0.41417 0.38151 0.02409 0.02336 0.02028 0.74110 1.22726 0.97892 1.00728 1.08006 0.89055 1.78988 1.79441 1.80948 0.21301 0.21200 0.20916 0.58022 0.64241 0.84207 0.38725 0.49443 0.84257 1.13256 0.85910 0.98387 0.84720 1.28592 1.03877 1.04390 0.41508 0.27593 0.27099 1.13242 0.85926 0.95254 0.89410 1.00175 1.20733 1.20236 0.18109 0.42914 0.40601 1.13255 0.85910 0.97971 0.85542 1.27640 1.04964 1.04572 0.42947 0.32255 0.25168 1.15939 0.83076 0.83952 0.72008 0.94840 1.03382 1.04917 0.09489 0.22462 0.21991 1.17459 0.81391 0.71691 0.69096 0.77955 0.80751 0.89583 0.14417 0.07453 0.06866 1.17452 0.81398 0.73024 0.73127 0.79895 0.78648 0.95049 0.00865 0.07163 0.29276 1.17434 0.81397 0.73230 0.61842 0.78438 0.86469 0.95522 -0.00579 0.01592 0.14309 1.17486 0.81364 0.72053 0.97780 0.80276 0.81025 0.78848 0.14133 0.18803 0.20305 1.17460 0.81406 0.79398 0.21046 0.84317 0.81378 0.80712 0.07909 0.09771 0.08370 1.17424 0.81424 0.72428 0.69472 0.90719 0.93910 0.86482 0.17371 0.23028 0.13258 1.17423 0.81427 0.72367 0.70692 0.91379 0.91233 0.88848 0.18864 0.19479 0.17089 1.17464 0.81383 0.80654 0.25099 0.82878 0.79409 0.81111 0.06174 0.14020 0.08460 1.17437 0.81431 0.75227 0.67676 0.76380 0.90203 0.96273 0.10903 0.16303 0.18136 0.50977 0.15127 0.50548 0.20337 0.50837 0.24940 0.50906 0.26881 0.50982 0.23601 0.50825 0.24759 0.50564 0.25230 0.50843 0.26067 0.51234 0.24881 0.50957 0.24889 0.50882 0.23711 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 Br Br S O O O N C C C C C C C C C H H H H H H H H H H H 0.120683 0.133245 0.257937 -0.153327 -0.266000 -0.202246 -0.120576 -0.166613 -0.358955 -0.096554 -0.620738 0.282324 -0.655160 -0.688027 0.233471 -0.499669 0.338959 0.291147 0.242234 0.222128 0.254163 0.244160 0.242057 0.230905 0.238847 0.241536 0.254068 0.00000 -2.17778781e+00 1.12393626e+00 2.49229949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5354 2.8568 0.6335 6.2612 -109.6559 -124.4338 -123.3923 3.7396 5.3678 -1.4932 9.5048 -5.2731 -4.2316 3.7396 5.3678 -1.4932 -297.2031 -47.0793 -12.1418 -95.1198 -32.0273 -4.6326 -64.7930 -3.2731 -4.2858 -19.3549 -4510.6682 -1588.7597 -803.8966 143.0422 -28.3556 -8.7956 42.9645 -7.4667 46.4464 -1022.5917 -928.9648 -420.3496 -10.3832 17.9964 -7.0747 0 -1053.8977912 6.717E-9 6.118E-5 7.0665599,-3.9204342,-3.1461257,2.7802994,3.9908158,-1.110179 C01 [X(C9H11Br2N1O3S1)] -2.1777878 1.1239363 0.2492299 @ 0.000005102 -0.000006757 0.000016996 0.000039349 0.000068511 -0.000018879 -0.000067071 -0.000110582 -0.000012436 -0.000008415 0.000053691 -0.000003960 0.000060248 -0.000016846 0.000045093 -0.000023758 -0.000088907 0.000099074 -0.000150152 0.000087511 0.000002603 0.000125026 0.000126016 0.000026564 0.000027551 0.000078390 0.000072024 -0.000065720 -0.000116506 0.000026008 0.000103419 -0.000105791 -0.000105853 0.000150407 -0.000047658 0.000016966 -0.000093183 -0.000047458 0.000094815 -0.000095733 0.000028630 -0.000083435 0.000020193 0.000106135 -0.000148960 -0.000094593 0.000021926 -0.000087563 -0.000044856 0.000019012 -0.000007233 -0.000017169 0.000016917 -0.000002630 -0.000001454 -0.000011186 0.000007224 0.000029540 0.000000157 -0.000030997 0.000012615 0.000014076 -0.000023339 0.000006987 0.000007079 0.000031785 0.000023175 0.000011640 0.000012936 0.000007592 -0.000013942 0.000020293 0.000024257 -0.000012951 0.000016981 0.000017703 -0.000045519 0.000013335 0.000008941 -0.000015587 0.000022588 361.9741999999999 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000090370 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H11Br2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.9741999999999 0 1 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26013.inp" -scrdir="/scratch/" chk=000090370-Freq.chk nprocshared=8 mem=31GB #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 000090370 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 79 79 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000282 0.000088 0.089824 0.032367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.854697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.9958726142 192 430 192 63 63 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 27 27 27 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 0 361.9741999999999 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290815 0.000000 4.698487 3.497991 0.000000 3.755198 3.597348 4.527517 0.000000 7.061045 7.072296 4.981527 4.825674 0.000000 5.578540 6.601760 4.778096 4.469716 2.334562 0.000000 3.562970 3.711852 2.674558 2.432788 3.647244 2.904472 0.000000 5.626787 4.977148 1.956951 4.563114 3.175620 3.417739 2.465957 0.000000 2.992521 3.056522 1.893186 3.389364 4.845907 3.910007 1.488056 2.685631 0.000000 5.020520 4.754418 2.818683 3.260851 2.386170 2.493058 1.463434 1.593306 2.550415 0.000000 2.008479 1.985884 3.021460 2.620686 5.747392 4.833507 2.117333 4.006896 1.577772 3.476160 0.000000 3.015799 2.990223 3.460892 1.236139 4.604772 3.965973 1.413813 3.693771 2.158142 2.605180 1.578508 0.000000 6.094588 6.060317 2.845849 5.667600 3.516686 3.239615 3.318367 1.543266 3.315444 2.611430 4.848315 4.706277 0.000000 6.966745 5.748476 2.837668 5.376915 3.402063 4.492064 3.719068 1.538262 4.041024 2.580106 5.173211 4.730082 2.554009 0.000000 5.763498 6.130710 4.155921 4.042971 1.395547 1.245464 2.489543 2.584605 3.655904 1.536568 4.598962 3.590833 2.854330 3.431973 0.000000 8.087556 8.451544 6.347392 5.956170 1.486549 2.754109 4.890517 4.497856 6.087462 3.772493 6.993749 5.822745 4.471607 4.705155 2.439026 0.000000 2.945649 3.842342 2.508188 4.202646 5.231693 3.880267 2.204559 3.156478 1.098151 3.173387 2.270607 2.985028 3.266335 4.634572 3.936577 6.311736 0.000000 5.548256 4.794665 3.294758 3.033401 2.450477 3.269959 2.102793 2.216589 3.258360 1.105741 3.843057 2.735897 3.493315 2.584149 2.148601 3.905923 4.072975 0.000000 6.661763 6.401161 2.971960 6.527563 4.489116 4.320372 4.175814 2.177942 3.861003 3.558625 5.416726 5.505520 1.102416 2.810560 3.942930 5.407101 3.743465 4.344897 0.000000 6.908374 6.986719 3.852927 6.132046 2.980614 3.017614 3.918139 2.192126 4.226384 2.932736 5.696180 5.312350 1.107305 2.793120 2.651736 3.677805 4.184575 3.707758 1.787805 0.000000 5.415158 5.931083 3.065056 5.518061 3.908431 2.899275 3.101871 2.210297 2.952771 2.826973 4.484054 4.479633 1.103467 3.524172 2.919215 4.744460 2.584369 3.879360 1.788496 1.788295 0.000000 6.967565 5.310787 2.967712 5.030183 3.844530 5.072780 3.819260 2.196641 4.195362 2.829022 5.040294 4.536546 3.517471 1.103693 3.923162 5.234641 4.990054 2.439559 3.791945 3.833852 4.379059 0.000000 7.634276 6.647368 3.837154 5.741595 2.753820 4.291824 4.187367 2.174006 4.779232 2.816185 5.908564 5.234884 2.845061 1.105677 3.195107 3.899827 5.310289 2.731206 3.243519 2.636467 3.838731 1.792300 0.000000 7.560138 6.220847 3.061250 6.335735 4.337924 5.306041 4.553527 2.188899 4.581009 3.549669 5.802767 5.594007 2.762839 1.104055 4.354565 5.523049 5.056466 3.663656 2.568147 3.060190 3.800952 1.790667 1.789351 0.000000 9.004321 9.090945 6.949723 6.593643 2.061108 3.816867 5.683335 5.056325 6.894082 4.444359 7.779231 6.556068 5.138864 4.936099 3.316385 1.098408 7.208512 4.361823 5.979306 4.289587 5.578641 5.382175 3.980521 5.710508 0.000000 8.277415 8.840645 6.455050 6.601516 2.135247 2.737382 5.202401 4.588449 6.222100 4.130858 7.294936 6.295121 4.184602 4.905557 2.731451 1.102941 6.271040 4.504349 5.044034 3.257162 4.386729 5.623871 4.126826 5.571165 1.818018 0.000000 7.936094 8.586852 6.853780 5.756769 2.129816 2.741769 5.010122 5.136295 6.305624 4.131874 7.032321 5.767915 5.165620 5.521361 2.726815 1.102172 6.507876 4.251775 6.176487 4.480643 5.251616 5.958154 4.813502 6.414270 1.816456 1.799089 0.000000 C9H11Br2NO3S 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 0 361.9741999999999 AuxInfo=1/0/N:13,14,16,10,15,12,9,8,11,1,2,7,6,4,5,3/E:(1,2)(10,11)/CRV:5.3,6.3,13.1,14.1/rA:27BrBrSO1OO1NCCCCC3CCC3CHHHHHHHHHHH/rB:;;;;;;s3;s3s7;s7s8;s1s2s9;s4s7s11;s8;s8;s5s6s10;s5;s9;s10;s13;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4693402 0.1823749 0.1579327 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= 7260 NPrTT= 35318 LenC2= 6830 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 2.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1053.57429392919 -1052.74357649739 0.830717431795 -1053.41850352523 -0.674927027833 -1053.85816840608 -0.439664880848 -1053.86024960750 -0.002081201428 -1053.89383233804 -0.033582730538 -1053.89667425605 -0.002841918008 -1053.89757052341 -0.000896267363 -1053.89773897618 -0.000168452765 -1053.89775052565 -0.000011549473 -1053.89775548857 -0.000004962916 -1053.89775578160 -0.000000293037 -1053.89775579945 -0.000000017850 -1053.89775580145 -0.000000002000 -1053.89775580166 -0.000000000211 -1053.89775580167 -0.000000000002 -1053.89775580165 0.000000000020 -1053.89775580 17 1.032124413268e+03 -4.925031289021e+03 1.610013247337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379284. IVT= 132196 IEndB= 132196 NGot= 4160749568 MDV= 3988964717 LenX= 3988964717 LenY= 3988927412 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749102 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255391. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.68D-15 1.19D-09 XBig12= 2.60D+02 4.30D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.68D-15 1.19D-09 XBig12= 1.25D+02 2.96D+00. 81 vectors produced by pass 2 Test12= 9.68D-15 1.19D-09 XBig12= 7.65D-01 1.26D-01. 81 vectors produced by pass 3 Test12= 9.68D-15 1.19D-09 XBig12= 4.40D-04 2.04D-03. 63 vectors produced by pass 4 Test12= 9.68D-15 1.19D-09 XBig12= 7.53D-08 2.76D-05. 8 vectors produced by pass 5 Test12= 9.68D-15 1.19D-09 XBig12= 7.95D-12 3.55D-07. 3 vectors produced by pass 6 Test12= 9.68D-15 1.19D-09 XBig12= 1.57D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.902 5.026 158.918 2.522 6.777 127.142 311.707 8.763 304.165 8.526 26.227 248.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.100S 2017-06-16T20:53:43.000+02:00 -88.10381 -18.83350 -18.78640 -18.78338 -14.07092 -10.05371 -10.03986 -10.03782 -10.00545 -9.99245 -9.98838 -9.96988 -9.91446 -9.91342 -7.70447 -5.72759 -5.72408 -5.71296 -1.03427 -0.99715 -0.95771 -0.93535 -0.81172 -0.77999 -0.74456 -0.73697 -0.68936 -0.68571 -0.65036 -0.62131 -0.59473 -0.54851 -0.52804 -0.49777 -0.48737 -0.47643 -0.45282 -0.44900 -0.43413 -0.42629 -0.42049 -0.40939 -0.40089 -0.38705 -0.38525 -0.37735 -0.37166 -0.36049 -0.35718 -0.34697 -0.33546 -0.33236 -0.32928 -0.30542 -0.28590 -0.28227 -0.27257 -0.26582 -0.25648 -0.25551 -0.24717 -0.24049 -0.21806 -0.10101 -0.09797 -0.07699 -0.04363 -0.03176 0.01199 0.01730 0.02743 0.03293 0.04370 0.04929 0.05691 0.07099 0.07258 0.07844 0.08107 0.08674 0.09600 0.09935 0.11050 0.11894 0.12571 0.13911 0.14248 0.15059 0.15495 0.15793 0.16041 0.17275 0.17755 0.18885 0.20715 0.21586 0.21779 0.22747 0.23119 0.24467 0.25374 0.27319 0.28135 0.28637 0.29017 0.29614 0.30270 0.31700 0.33807 0.34458 0.35049 0.36130 0.36770 0.37703 0.38509 0.39736 0.40814 0.41860 0.42304 0.43097 0.43919 0.45234 0.46735 0.46862 0.48112 0.48795 0.49454 0.50885 0.52368 0.52807 0.53891 0.57520 0.58426 0.61960 0.62516 0.65644 0.66317 0.68061 0.70876 0.74478 0.75833 0.76532 0.78884 0.80911 0.82813 0.83274 0.84407 0.87845 0.89188 0.89938 0.92782 0.95239 0.97448 0.99413 1.02589 1.03641 1.04453 1.05448 1.08240 1.10320 1.11136 1.12463 1.13581 1.15838 1.20450 1.23688 1.28637 1.36888 1.47858 1.64471 1.69476 1.73585 5.13659 5.16033 5.20826 6.64868 7.12956 7.48713 22.36519 22.39297 22.45513 22.48935 22.52129 22.55489 22.61553 22.62653 22.63929 31.47853 41.49216 41.50963 41.53669 191.66868 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 Br Br S O O O N C C C C C C C C C H H H H H H H H H H H 0.120631 0.133270 0.257849 -0.153338 -0.266062 -0.202289 -0.120471 -0.166033 -0.359086 -0.097124 -0.620467 0.282180 -0.655335 -0.688074 0.233787 -0.499613 0.338957 0.291197 0.242246 0.222114 0.254165 0.244138 0.242063 0.230886 0.238833 0.241523 0.254053 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 Br Br S O O O N C C C C C C C C C 0.120631 0.133270 0.257849 -0.153338 -0.266062 -0.202289 -0.120471 -0.166033 -0.020129 0.194073 -0.620467 0.282180 0.063189 0.029014 0.233787 0.234796 0.00000 2.20412395e+00 8.74515230e-01 -6.67243505e-01 2.02901744e+02 5.02573326e+00 1.58917889e+02 2.52166054e+00 6.77711249e+00 1.27141670e+02 -9.4862 0.0009 0.0010 0.0019 4.0441 9.1838 22.2623 42.6481 43.8939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2308 42.5957 43.8736 75.7592 93.1994 102.8832 108.5762 125.1974 137.7473 158.6200 187.0896 212.4983 219.5978 223.2106 237.2142 242.8057 279.3812 286.0792 312.5215 336.9297 358.0556 402.7023 462.3432 491.2372 538.6251 557.5395 614.3088 657.7473 687.1003 716.4456 749.9195 795.9487 825.5583 839.2450 868.7124 929.0464 939.4569 954.6177 990.5825 996.2339 1006.2586 1069.3300 1114.6496 1120.0406 1124.2405 1150.4623 1167.5367 1193.4703 1200.3713 1209.5109 1273.9642 1286.6539 1343.4044 1383.5172 1401.5897 1423.1532 1453.3019 1456.4747 1460.0332 1463.5279 1475.2965 1478.2615 1661.6176 1748.7837 2980.3373 2987.2597 3008.9440 3029.6040 3075.4928 3084.5050 3095.9336 3102.1958 3106.9661 3113.5009 3156.2861 6.8205 5.9382 5.6997 4.9160 1.3064 10.6712 3.7409 8.8783 13.3389 8.3474 6.6699 3.5344 8.2793 2.2650 2.2895 1.9333 1.5748 1.9741 6.5406 3.9329 3.8195 4.7747 6.7255 5.3420 4.6460 9.9097 7.5543 5.6090 9.1142 5.0796 9.2145 6.9542 4.2015 6.3740 5.9528 4.8609 1.5342 2.8244 4.4022 6.1157 1.3728 3.6187 1.2727 3.5142 1.8091 1.4430 2.1197 1.6760 2.1994 1.4317 1.7487 6.5378 1.3621 1.1960 1.1926 1.1746 1.0493 1.0510 1.0471 1.0500 1.0501 1.0496 9.5255 12.8160 1.0387 1.0359 1.0295 1.0844 1.0959 1.0990 1.1008 1.0898 1.1003 1.1048 1.1053 0.0020 0.0063 0.0065 0.0166 0.0067 0.0666 0.0260 0.0820 0.1491 0.1237 0.1376 0.0940 0.2352 0.0665 0.0759 0.0672 0.0724 0.0952 0.3764 0.2631 0.2885 0.4562 0.8470 0.7595 0.7941 1.8149 1.6796 1.4297 2.5352 1.5362 3.0532 2.5958 1.6872 2.6451 2.6468 2.4719 0.7978 1.5165 2.5451 3.5762 0.8190 2.4379 0.9317 2.5974 1.3472 1.1253 1.7024 1.4066 1.8672 1.2340 1.6722 6.3768 1.4483 1.3488 1.3804 1.4017 1.3058 1.3136 1.3151 1.3250 1.3466 1.3514 15.4952 23.0927 5.4361 5.4465 5.4919 5.8645 6.1071 6.1607 6.2165 6.1791 6.2580 6.3100 6.4873 0.3770 0.3605 1.8618 0.5345 0.5291 0.6901 0.6941 1.1770 0.3719 1.3033 5.9869 3.2313 0.7591 4.5655 1.9007 3.5917 2.1156 2.3420 11.8039 0.8920 3.9320 9.1619 4.0158 6.3076 7.6657 80.9813 18.5290 29.2785 15.4596 9.5275 28.1675 35.6919 9.1708 3.2022 3.2923 16.5595 2.7321 14.9852 9.5740 5.9500 1.4873 81.5549 1.2590 288.1367 34.1867 13.9702 53.1672 16.0539 35.0219 15.1880 42.8574 122.9563 22.5068 29.2527 15.6959 17.6696 12.8138 1.7296 10.5177 8.9743 16.0765 11.1480 141.4638 389.2090 19.3290 17.2176 29.7347 3.6891 14.7770 14.8097 13.1476 4.6754 17.0939 20.1276 12.0880 35 35 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.07 0.06 -0.07 0.06 -0.03 0.11 -0.02 0.00 -0.04 0.04 -0.15 -0.10 -0.03 0.11 0.13 0.09 0.00 0.12 0.01 -0.01 -0.06 -0.02 -0.03 -0.11 -0.02 0.00 -0.03 -0.01 0.03 -0.04 0.00 -0.02 -0.02 0.02 -0.08 -0.07 -0.10 -0.12 -0.12 0.05 -0.01 -0.21 0.03 0.04 0.07 0.00 0.12 0.26 -0.04 0.01 -0.04 -0.06 0.10 -0.06 -0.11 -0.16 -0.17 -0.10 -0.13 -0.16 -0.14 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