Gaussian 09 GINC-KIMIK2073 CBGUSER 000186384 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.03999999999985 0 1 AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-368.inp" -scrdir="/scratch/" chk=000186384.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186384 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 79 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 17 18 18 18 12 16 17 12 13 28 13 14 29 13 16 9 10 11 12 19 20 21 22 23 24 25 26 27 15 17 16 30 18 31 32 1.9402 1.2162 1.2075 1.2035 1.4217 1.4231 1.0338 1.4162 1.4047 1.0464 1.3228 1.4326 1.5329 1.5329 1.5321 1.5516 1.0981 1.0984 1.0955 1.0976 1.0997 1.0954 1.0974 1.0992 1.0957 1.3533 1.5251 1.4871 1.0872 1.505 1.1113 1.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 13 14 13 9 9 9 10 10 11 8 8 8 19 19 20 8 8 8 22 22 23 8 8 8 25 25 26 2 2 5 5 5 6 6 6 15 14 14 16 3 3 7 4 4 14 1 1 1 17 17 31 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 28 28 14 29 29 16 10 11 12 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 8 8 6 7 7 15 17 17 16 30 30 7 15 15 14 18 18 17 31 32 31 32 32 125.9642 120.1583 113.8764 117.3874 122.007 120.5491 121.0858 110.5737 111.3794 107.4909 110.156 107.0978 110.0157 111.8625 110.7349 112.967 106.65 107.5187 106.7644 111.8853 111.6721 111.4755 106.3458 107.6183 107.5677 112.0611 110.6057 113.1374 106.5827 107.7739 106.3008 119.3429 124.9295 115.7188 118.6953 117.4224 123.882 121.1378 114.0138 124.8461 121.2716 123.8451 114.8826 120.5514 124.2143 115.2342 119.9297 125.3422 114.7281 112.4712 107.4304 107.4352 110.6735 111.5109 107.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 28 28 12 12 28 28 14 14 29 29 13 13 29 29 16 16 13 13 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 6 6 17 17 6 6 15 15 14 14 30 30 4 4 4 14 14 14 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 13 13 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 2 8 2 8 6 7 6 7 5 7 5 7 15 17 15 17 5 6 3 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 5 2 5 2 5 16 30 16 30 4 18 4 18 3 7 3 7 1 31 32 1 31 32 0.0627 -178.9103 -179.5251 1.5019 -0.0528 -179.8473 179.5574 -0.2371 179.93 -0.2896 2.6518 -177.5679 0.1201 -179.3594 177.4401 -2.0393 -179.7892 0.4279 179.7887 -0.3702 -58.6623 60.1542 179.8503 178.5046 -62.6789 57.0172 57.9236 176.7401 -63.5638 -178.894 62.0286 -58.3267 -55.3517 -174.4291 65.2157 64.2768 -54.8006 -175.1559 -171.0536 70.1716 -48.956 65.8741 -52.9007 -172.0283 -51.9675 -170.7423 70.1301 -107.9187 70.9894 10.9247 -170.1672 130.6432 -50.4487 -0.101 -179.769 179.3197 -0.3483 16.6333 -163.2419 -162.8238 17.3009 -179.9519 0.2135 -0.2559 179.9095 -9.4008 110.7677 -130.1676 170.4666 -69.3648 49.6999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 9180 NPrTT= 46461 LenC2= 8141 LenP2D= 26322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.70D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00149 0.00302 0.00337 0.00443 0.00619 0.01188 0.01261 0.01429 0.01478 0.01772 0.01911 0.01939 0.02283 0.02794 0.03156 0.03401 0.04725 0.04766 0.04901 0.05308 0.05440 0.05524 0.05632 0.05681 0.05709 0.05837 0.06549 0.06976 0.07474 0.13931 0.14835 0.15153 0.15316 0.15821 0.15884 0.15988 0.15996 0.16005 0.16015 0.16043 0.16056 0.16073 0.16208 0.16395 0.16829 0.17165 0.21277 0.22500 0.23173 0.23546 0.23732 0.24696 0.25030 0.25062 0.25282 0.25806 0.26409 0.28474 0.28696 0.29111 0.29799 0.30085 0.32049 0.32357 0.32522 0.32843 0.33742 0.33776 0.33863 0.33907 0.33969 0.34039 0.34174 0.34197 0.34404 0.35150 0.38114 0.39587 0.40310 0.41587 0.42254 0.42860 0.44149 0.52189 0.58477 0.67935 0.85249 0.98905 1.02099 RFO step: Lambda=-2.13151125D-07. 1 2 3 0.00191896 0.00000295 0.00000000 0.00000244 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.76887 2.40587 2.38978 2.37534 2.64052 2.66524 1.93401 2.61246 2.63696 1.97022 2.50661 2.70339 2.94359 2.94491 2.92722 2.91750 2.08363 2.08802 2.08915 2.08926 2.08412 2.08784 2.09227 2.08613 2.09203 2.60903 2.84591 2.80599 2.06457 2.88866 2.08354 2.08360 2.22237 2.09718 1.96363 2.07037 2.07471 2.13810 2.07987 1.91000 1.91760 1.86519 1.91843 1.86276 1.98763 1.92810 1.91233 1.94382 1.89826 1.89274 1.88754 1.94516 1.92787 1.91146 1.89218 1.88746 1.89867 1.96258 1.90116 1.96057 1.86252 1.90797 1.86379 2.11042 2.12083 2.05193 2.05398 2.03618 2.19302 2.08433 1.99466 2.20420 2.11240 2.12972 2.04106 2.12543 2.13138 2.02638 2.08336 2.16880 2.03103 1.97342 1.85832 1.85875 1.93226 1.93234 1.90530 0.00352 3.14064 3.14059 -0.00548 -0.00082 3.13872 -3.13818 0.00136 3.13829 -0.00104 -0.00153 -3.14086 0.00180 -3.13981 3.14156 -0.00006 -3.14002 -0.00067 -3.14061 0.00147 -1.05996 1.03106 3.11864 3.11533 -1.07683 1.01075 0.95082 3.04185 -1.15375 -3.13165 1.04694 -1.04390 -1.02425 -3.12885 1.06350 1.13919 -0.96541 -3.05624 3.10445 1.04363 -1.01755 1.00164 -1.05918 -3.12036 -1.08728 3.13508 1.07390 -0.99580 2.15029 1.04646 -2.09063 -3.11660 0.02949 -0.00095 3.14061 3.14067 -0.00095 -0.00091 3.13988 3.14065 -0.00174 3.14140 -0.00069 -0.00016 3.14094 0.00026 2.08377 -2.08385 -3.14049 -1.05698 1.05858 -0.00001 0.00004 -0.00002 0.00000 -0.00007 -0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00006 -0.00005 -0.00004 -0.00004 0.00004 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00004 0.00004 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00005 -0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00021 0.00001 -0.00004 -0.00006 -0.00005 -0.00002 0.00002 -0.00011 0.00009 -0.00001 0.00008 -0.00011 -0.00012 -0.00015 0.00020 0.00009 0.00004 -0.00003 -0.00002 0.00002 -0.00007 0.00001 -0.00004 -0.00002 -0.00001 -0.00007 0.00001 0.00012 0.00001 -0.00003 0.00010 0.00000 -0.00018 0.00029 -0.00011 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 -0.00007 -0.00025 0.00023 0.00023 -0.00011 0.00003 -0.00017 0.00013 0.00008 -0.00007 -0.00001 0.00000 0.00015 0.00002 0.00000 -0.00005 -0.00012 -0.00010 0.00026 -0.00001 -0.00021 -0.00007 0.00013 -0.00012 0.00031 -0.00020 0.00008 -0.00011 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00014 -0.00014 0.00006 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0.00014 -0.00019 0.00001 -0.00021 0.00004 0.00007 0.00000 0.00022 -0.00012 0.00009 -0.00009 0.00027 0.00009 -0.00030 -0.00007 0.00013 -0.00007 -0.00006 0.00018 0.00002 -0.00020 -0.00021 -0.00011 0.00009 0.00004 0.00016 0.00003 -0.00004 -0.00010 0.00014 0.00017 -0.00012 -0.00005 -0.00002 -0.00009 0.00011 -0.00004 0.00014 -0.00010 0.00007 -0.00012 0.00006 -0.00005 -0.00003 0.00008 0.00008 -0.00002 0.00010 -0.00015 0.00003 -0.00004 0.00014 0.00013 0.00124 0.00123 0.00049 0.00141 -0.00054 0.00038 0.00050 -0.00051 0.00012 -0.00089 -0.00004 0.00041 0.00034 0.00080 -0.00042 0.00059 -0.00029 -0.00012 0.00113 0.00124 0.00126 0.00124 0.00135 0.00137 0.00131 0.00142 0.00145 0.00169 0.00143 0.00175 0.00160 0.00134 0.00166 0.00159 0.00133 0.00166 0.00174 0.00189 0.00187 0.00198 0.00213 0.00211 0.00179 0.00193 0.00191 -0.00373 -0.00372 -0.00383 -0.00382 -0.00375 -0.00374 0.00047 0.00043 -0.00005 -0.00008 -0.00097 -0.00125 -0.00048 -0.00076 -0.00022 -0.00039 -0.00018 -0.00035 -0.00155 -0.00163 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0.00245 0.00258 0.00256 0.00254 0.00218 0.00256 0.00249 0.00213 0.00250 0.00263 0.00227 0.00265 0.00107 0.00136 0.00102 0.00124 0.00154 0.00120 0.00066 0.00096 0.00061 -0.00184 -0.00322 -0.00199 -0.00336 -0.00153 -0.00290 0.00084 0.00084 0.00028 0.00028 -0.00102 -0.00148 -0.00048 -0.00095 -0.00047 -0.00042 -0.00047 -0.00042 -0.00291 -0.00298 -0.00324 -0.00243 -0.00249 -0.00276 3.76878 2.40590 2.38975 2.37530 2.64042 2.66526 1.93402 2.61226 2.63717 1.97017 2.50681 2.70314 2.94350 2.94451 2.92747 2.91778 2.08368 2.08797 2.08913 2.08923 2.08403 2.08791 2.09226 2.08609 2.09193 2.60890 2.84587 2.80619 2.06456 2.88861 2.08366 2.08357 2.22226 2.09762 1.96330 2.07041 2.07482 2.13796 2.07986 1.90976 1.91757 1.86502 1.91865 1.86320 1.98741 1.92823 1.91207 1.94422 1.89843 1.89238 1.88746 1.94528 1.92796 1.91141 1.89236 1.88743 1.89835 1.96227 1.90131 1.96065 1.86235 1.90807 1.86395 2.11026 2.12104 2.05188 2.05423 2.03596 2.19300 2.08430 1.99454 2.20435 2.11237 2.13000 2.04082 2.12556 2.13120 2.02643 2.08339 2.16875 2.03104 1.97350 1.85838 1.85883 1.93200 1.93260 1.90510 0.00260 3.14109 -3.14154 -0.00305 0.00055 3.14157 -3.13866 0.00236 3.13936 -0.00160 -0.00162 3.14060 0.00142 -3.13971 -3.14081 0.00125 -3.14065 0.00032 -3.14103 0.00101 -1.05782 1.03333 3.12090 3.11736 -1.07467 1.01290 0.95327 3.04443 -1.15119 -3.12911 1.04912 -1.04134 -1.02177 -3.12673 1.06600 1.14182 -0.96314 -3.05359 3.10552 1.04499 -1.01653 1.00288 -1.05764 -3.11916 -1.08662 3.13604 1.07452 -0.99764 2.14708 1.04448 -2.09399 -3.11813 0.02659 -0.00010 3.14145 3.14096 -0.00067 -0.00193 3.13840 3.14017 -0.00269 3.14093 -0.00111 -0.00063 3.14052 -0.00265 2.08079 -2.08710 3.14027 -1.05947 1.05583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000021 0.008201 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.986195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 17 18 18 18 12 16 17 12 13 28 13 14 29 13 16 9 10 11 12 19 20 21 22 23 24 25 26 27 15 17 16 30 18 31 32 1.9944 1.2731 1.2646 1.257 1.3973 1.4104 1.0234 1.3825 1.3954 1.0426 1.3264 1.4306 1.5577 1.5584 1.549 1.5439 1.1026 1.1049 1.1055 1.1056 1.1029 1.1048 1.1072 1.1039 1.1071 1.3806 1.506 1.4849 1.0925 1.5286 1.1026 1.1026 -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 = -0.0001|-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 = 0.0001|-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 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 12 12 13 13 13 14 13 9 9 9 10 10 11 8 8 8 19 19 20 8 8 8 22 22 23 8 8 8 25 25 26 2 2 5 5 5 6 6 6 15 14 14 16 3 3 7 4 4 14 1 1 1 17 17 31 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 28 28 14 29 29 16 10 11 12 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 5 8 8 6 7 7 15 17 17 16 30 30 7 15 15 14 18 18 17 31 32 31 32 32 127.3323 120.1594 112.5078 118.6236 118.8723 122.504 119.1676 109.4351 109.8706 106.8678 109.9177 106.7282 113.8828 110.4722 109.5685 111.3729 108.7623 108.4462 108.1478 111.4493 110.459 109.5184 108.4141 108.1434 108.7856 112.4474 108.9285 112.3322 106.7145 109.3189 106.7874 120.9181 121.5145 117.5669 117.6847 116.6645 125.6507 119.4234 114.2855 126.2911 121.0319 122.0242 116.9439 121.7783 122.1189 116.1028 119.3676 124.263 116.3693 113.0686 106.474 106.4987 110.7105 110.7151 109.1657 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 28 28 12 12 28 28 14 14 29 29 13 13 29 29 16 16 13 13 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 6 6 17 17 6 6 15 15 14 14 30 30 4 4 4 14 14 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 13 13 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 2 8 2 8 6 7 6 7 5 7 5 7 15 17 15 17 5 6 3 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 5 2 5 2 5 16 30 16 30 4 18 4 18 3 7 3 7 1 31 32 1 31 0.2015 179.9454 -180.0577 -0.3139 -0.047 179.8351 -179.8043 0.0778 179.8108 -0.0595 -0.0879 180.0418 0.1034 -179.8981 -180.0018 -0.0032 -179.9097 -0.0382 -179.9439 0.0844 -60.7315 59.0755 178.6851 178.495 -61.698 57.9116 54.4782 174.2852 -66.1052 -179.4303 59.985 -59.8108 -58.6854 -179.2701 60.9341 65.2708 -55.314 -175.1098 177.8718 59.7954 -58.3014 57.3898 -60.6867 -178.7835 -62.2966 179.627 61.5302 -57.055 123.2028 59.9579 -119.7842 -178.568 1.6898 -0.0543 179.9438 179.9474 -0.0545 -0.0521 179.9019 179.9463 -0.0997 179.989 -0.0394 -0.0092 179.9624 0.0149 119.3911 -119.396 180.0634 -60.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.03999999999985 AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991236 0.000000 7.148474 6.319535 0.000000 3.060319 4.066740 5.928048 0.000000 7.708211 2.279239 4.642490 5.008851 0.000000 5.287547 2.632844 4.059624 2.728541 2.442599 0.000000 7.046609 4.162891 2.295429 4.967086 2.347129 2.417463 0.000000 9.372393 2.459177 7.136274 6.464104 2.518621 4.479917 4.848337 0.000000 10.089318 3.371313 7.370592 7.089537 3.077576 5.098152 5.176699 1.532906 0.000000 9.624178 2.748572 8.416725 6.736805 3.787590 5.264016 6.124565 1.532857 2.520098 0.000000 10.113213 3.552807 7.172800 7.384241 2.935468 5.138122 4.991050 1.532105 2.531689 2.513061 0.000000 7.863113 1.216167 5.971474 4.979149 1.421718 2.939478 3.691383 1.551635 2.487392 2.481080 2.526319 0.000000 6.596658 2.854924 3.488558 4.137098 1.423118 1.416197 1.322798 3.884647 4.382580 5.009689 4.291503 2.534363 0.000000 4.284056 3.974348 3.587946 2.367721 3.710401 1.404749 2.803802 5.878753 6.435689 6.653137 6.470571 4.342842 2.410229 0.000000 4.890532 5.024352 2.385097 3.596996 4.180823 2.402261 2.465833 6.595891 7.040962 7.569611 6.996188 5.137948 2.757786 1.353315 0.000000 6.366757 5.172619 1.207465 4.832644 3.686138 2.852474 1.432628 6.204657 6.532442 7.400145 6.386287 4.929811 2.399823 2.476335 1.487084 0.000000 2.874355 4.499016 4.933710 1.203547 4.899515 2.458248 4.322672 6.742842 7.362950 7.239366 7.487736 5.197607 3.767076 1.525105 2.552643 3.917094 0.000000 1.940235 5.961612 5.212128 2.410247 6.197965 3.782533 5.217016 8.169234 8.809078 8.688538 8.807990 6.619740 4.946191 2.551751 2.962415 4.441445 1.505040 0.000000 9.765147 3.279882 7.597170 6.716485 3.443211 5.042000 5.447973 2.193040 1.098147 2.780240 3.497559 2.725111 4.558169 6.331496 7.036713 6.697705 7.109355 8.584918 0.000000 11.144119 4.314568 8.336212 8.134883 4.087662 6.178858 6.169401 2.179123 1.098416 2.775119 2.810213 3.461819 5.433732 7.525626 8.116334 7.549915 8.442700 9.894021 1.761723 0.000000 10.149297 3.817761 6.673960 7.219465 2.835731 4.991650 4.600040 2.204677 1.095545 3.495337 2.798378 2.787017 4.050391 6.239243 6.647251 5.956507 7.330138 8.713036 1.769302 1.760944 0.000000 9.339110 2.825136 8.543926 6.614768 4.050625 5.279382 6.292964 2.192830 3.489014 1.097556 2.746030 2.770694 5.151355 6.621219 7.583221 7.503916 7.116379 8.502619 3.802216 3.783665 4.362155 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21386 0.77678 1.29381 1.36426 0.99728 0.47981 0.53539 0.20808 0.02124 0.02102 0.02001 1.13239 0.85929 0.96688 0.84560 1.26237 1.03295 1.13235 0.37514 0.37177 0.24158 1.13244 0.85922 0.97468 0.83044 1.28395 1.00268 1.12335 0.38506 0.34708 0.23324 1.13249 0.85914 0.97930 0.85338 1.27503 0.94562 1.17360 0.35318 0.32446 0.23634 1.15918 0.83107 0.82561 0.75033 0.95227 1.15526 1.00300 0.15092 0.45874 0.13759 1.15914 0.83112 0.82508 0.76518 0.97439 1.13265 1.00626 0.13268 0.43666 0.20288 1.15970 0.83036 0.88144 0.73194 1.00133 0.89803 1.04834 0.06997 0.29743 0.13219 1.17433 0.81395 0.72804 0.49149 0.82990 0.87189 0.89066 0.06682 -0.01610 0.00587 1.17422 0.81426 0.72554 0.69576 0.92014 0.87462 0.92754 0.22110 0.13148 0.21943 1.17421 0.81427 0.72454 0.70209 0.91720 0.92870 0.87810 0.19982 0.22998 0.13822 1.17422 0.81427 0.72486 0.70161 0.93317 0.89970 0.89073 0.24605 0.17094 0.15879 1.17459 0.81389 0.79428 0.28211 0.92823 0.71562 0.82841 0.03909 0.15979 0.04549 1.17442 0.81438 0.78117 0.19764 0.84307 0.80742 0.87451 0.00745 0.17266 0.15990 1.17440 0.81392 0.76554 0.34341 0.82171 0.80345 0.95190 -0.11805 0.20320 -0.09765 1.17432 0.81399 0.75178 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AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014889 0.000000 7.275941 6.417647 0.000000 3.120992 3.895256 6.030129 0.000000 7.754687 2.324094 4.685706 4.894422 0.000000 5.380145 2.653329 4.096812 2.702113 2.390004 0.000000 7.165216 4.215832 2.356115 4.981804 2.329746 2.410016 0.000000 9.397686 2.461558 7.175282 6.299096 2.516488 4.437435 4.824509 0.000000 9.765350 2.953488 8.127341 6.683479 3.572322 5.171353 5.810836 1.557681 0.000000 9.780829 2.974554 8.087701 6.698825 3.544425 5.161501 5.774260 1.558379 2.543685 0.000000 10.413942 3.782000 7.009071 7.396055 2.823544 5.153529 4.782403 1.549021 2.542852 2.544157 0.000000 7.905824 1.273131 6.000128 4.838011 1.397304 2.902261 3.662408 1.543877 2.491092 2.489402 2.592200 0.000000 6.669410 2.906911 3.537192 4.084515 1.410384 1.382452 1.326440 3.873494 4.804416 4.778393 4.208299 2.516325 0.000000 4.360452 3.964154 3.648564 2.388452 3.666499 1.395421 2.827863 5.830382 6.529477 6.519642 6.479539 4.297436 2.388861 0.000000 4.995227 5.044863 2.408493 3.676653 4.146152 2.397136 2.473985 6.562794 7.365657 7.344516 6.928988 5.103445 2.735964 1.380640 0.000000 6.477794 5.202030 1.264615 4.880023 3.654495 2.832198 1.430572 6.170968 7.094220 7.060783 6.210386 4.888948 2.378150 2.494931 1.484868 0.000000 2.950158 4.433107 4.980692 1.256978 4.824447 2.437997 4.325842 6.656174 7.185433 7.189154 7.543171 5.122403 3.722268 1.505993 2.575952 3.925254 0.000000 1.994399 5.961414 5.284019 2.465799 6.195505 3.819523 5.281085 8.155295 8.688275 8.690817 8.972127 6.614822 4.965728 2.578690 3.013078 4.497924 1.528615 0.000000 9.213735 2.631362 8.462452 6.158833 3.953766 5.082561 6.165549 2.200803 1.102611 2.793401 3.506846 2.682308 5.014630 6.393506 7.391463 7.341100 6.825481 8.330555 0.000000 10.830014 3.962311 9.062458 7.739899 4.498507 6.238617 6.744841 2.190932 1.104934 2.766836 2.791312 3.460063 5.802364 7.608642 8.418890 8.074498 8.270599 9.779374 1.794534 0.000000 9.743604 3.327208 7.805434 6.750036 3.569140 5.132576 5.585441 2.214438 1.105531 3.520029 2.788239 2.794935 4.693957 6.421242 7.159123 6.830680 7.145084 8.594054 1.791465 1.789978 0.000000 9.758379 3.350196 7.729862 6.764550 3.516874 5.106593 5.515454 2.216064 3.520618 1.105587 2.797149 2.786736 4.641916 6.394737 7.113792 6.765261 7.140691 8.587636 3.815604 3.786515 4.391452 0.000000 9.239396 2.661945 8.433491 6.184398 3.935624 5.081806 6.139564 2.201444 2.787331 1.102867 3.508116 2.686761 4.998288 6.393194 7.380211 7.318034 6.838999 8.343056 2.582939 3.116662 3.813750 1.791357 0.000000 10.847218 3.981564 9.021970 7.756585 4.473391 6.230338 6.709012 2.190828 2.772321 1.104838 2.785669 3.458976 5.778306 7.599982 8.398450 8.041265 8.275537 9.783033 3.134800 2.535641 3.786791 1.789895 1.794926 0.000000 10.433808 4.120594 6.594000 7.496629 2.802106 5.127873 4.471179 2.221498 3.527804 2.800216 1.107183 2.905246 4.069902 6.382709 6.704384 5.880911 7.533077 8.907205 4.385797 3.803927 3.828301 2.597705 3.817528 3.135100 0.000000 11.421103 4.613461 8.061813 8.365347 3.918579 6.219658 5.869216 2.174291 2.763000 2.771811 1.103932 3.527527 5.309955 7.561981 8.032754 7.299181 8.582961 10.031954 3.780493 2.553553 3.106917 3.130292 3.784197 2.555573 1.774139 0.000000 10.411065 4.102107 6.613354 7.475443 2.813493 5.121547 4.489323 2.219966 2.804250 3.528202 1.107057 2.897575 4.077003 6.375834 6.705863 5.894071 7.517583 8.891913 3.816167 3.153826 2.593610 3.831702 4.385438 3.803288 1.806219 1.774876 0.000000 8.645890 3.239052 4.661942 5.868489 1.023433 3.268454 2.409398 2.670152 3.803302 3.763676 2.373478 2.106373 2.035120 4.421577 4.646707 3.838559 5.697773 6.994433 4.424207 4.576061 3.722728 3.652177 4.396041 4.537838 2.182115 3.461140 2.215450 0.000000 5.386662 1.864409 5.137162 2.369990 2.563258 1.042595 3.321694 4.043420 4.633510 4.637082 5.039436 2.524750 2.095258 2.144240 3.357315 3.872714 2.621910 4.139234 4.362884 5.701321 4.720650 4.716653 4.375577 5.705989 5.148372 6.034725 5.134512 3.568729 0.000000 4.671875 6.054863 2.654055 4.101430 5.237896 3.403749 3.451069 7.651339 8.428724 8.408330 8.013349 6.181528 3.827535 2.167832 1.092523 2.206486 2.865828 2.706871 8.418259 9.490611 8.198512 8.154252 8.407871 9.470634 7.767047 9.117280 7.767699 5.712498 4.291958 0.000000 2.537799 6.424761 5.048600 3.176685 6.448601 4.157546 5.318105 8.513905 8.966818 9.216470 9.233637 6.980761 5.166838 2.865497 2.984249 4.402429 2.178157 1.102561 8.667243 10.070547 8.737408 9.164815 8.939058 10.293468 9.212262 10.305949 9.021564 7.177867 4.598920 2.493875 0.000000 2.538179 6.428098 5.049184 3.176787 6.452241 4.159026 5.320460 8.518705 9.218409 8.965467 9.246157 6.985228 5.169186 2.866260 2.984389 4.403528 2.178239 1.102594 8.926104 10.293816 9.180794 8.726979 8.670678 10.069433 9.049684 10.318557 9.214607 7.182472 4.600590 2.492145 1.797101 0.000000 0.5104082 0.1275584 0.1045196 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9180 NPrTT= 46461 LenC2= 8131 LenP2D= 26275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.62D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -829.376043564366 -828.637580649267 0.738462915099 -829.400968107962 -0.763387458695 -828.309819783593 1.091148324369 -829.827780208346 -1.517960424753 -829.822022360402 0.005757847945 -829.847917378709 -0.025895018307 -829.855758336442 -0.007840957732 -829.856192403956 -0.000434067514 -829.856216737477 -0.000024333522 -829.856225412604 -0.000008675127 -829.856225606774 -0.000000194170 -829.856225669329 -0.000000062555 -829.856225693247 -0.000000023918 -829.856225698263 -0.000000005016 -829.856225698752 -0.000000000489 -829.856225698746 0.000000000006 -829.856225698763 -0.000000000017 -829.856225699 18 8.178813342220e+02 -4.471350727082e+03 1.553618167204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585045. IVT= 152165 IEndB= 152165 NGot= 402653184 MDV= 161698535 LenX= 161698535 LenY= 161654413 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.62511755e+00 4.22849938e-01 3.48214093e-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 35 8 8 8 7 7 7 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 0.009714005 0.002210196 0.016845600 0.026866747 0.001933294 0.067064937 0.036742230 -0.012270758 -0.071590668 -0.041012834 -0.005258110 0.067144886 0.001039310 -0.000516284 -0.001107241 -0.002488533 -0.002893970 -0.008505716 -0.010498383 0.001909233 0.003723816 0.010081911 0.001703656 0.006043923 -0.006461033 -0.008351036 -0.001031454 -0.001016295 0.000043568 0.008585066 -0.003936839 0.006502439 -0.004919551 -0.020459956 -0.002627839 -0.065728996 0.002270428 0.000414330 0.011564532 -0.011554379 0.005859975 0.022935865 0.005623266 -0.002454338 -0.023790658 -0.033822015 0.011114251 0.066291517 0.022278383 0.004393322 -0.070054242 0.013091102 -0.000380680 -0.018510964 0.001962387 -0.002336479 0.003758271 -0.004710100 0.002490008 -0.000279481 0.003327464 -0.001739087 -0.005931440 0.002326823 0.004290510 -0.000196230 0.001252109 -0.002411927 0.000775860 -0.006146079 -0.000233937 -0.003285080 0.003236526 0.003734016 0.001544614 -0.004365398 -0.001088987 0.000880156 0.002011037 -0.002369672 -0.006523439 0.006957012 -0.000140785 0.006975726 -0.000547620 -0.000409067 -0.010830487 0.004181624 -0.000261811 0.002818570 -0.002667536 0.002767524 0.002254493 -0.003275360 -0.003621555 0.003077816 0.071590668 0.019747050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.875818467346 -829.875848645942 -0.000030178597 -829.875848520038 0.000000125904 -829.875848806397 -0.000000286358 -829.875848840512 -0.000000034115 -829.875848847912 -0.000000007401 -829.875848848748 -0.000000000836 -829.875848848794 -0.000000000046 -829.875848848828 -0.000000000034 -829.875848848816 0.000000000012 -829.875848849 10 8.172166624519e+02 -4.459628858580e+03 1.548098572110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585045. IVT= 152165 IEndB= 152165 NGot= 402653184 MDV= 161698535 LenX= 161698535 LenY= 161654413 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= 21945 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803980 -18.780279 -18.741697 -14.081721 -14.081223 -14.016901 -10.056235 -10.044545 -10.040763 -10.013280 -10.005586 -9.984962 -9.956770 -9.952472 -9.918777 -9.907087 -9.906298 -1.006355 -0.999923 -0.965407 -0.939821 -0.891782 -0.842229 -0.783946 -0.773684 -0.754991 -0.688285 -0.657069 -0.646846 -0.642236 -0.639621 -0.586874 -0.568605 -0.547474 -0.517429 -0.506597 -0.491802 -0.463187 -0.462044 -0.453158 -0.447325 -0.422965 -0.422380 -0.411469 -0.405078 -0.396519 -0.394817 -0.373994 -0.370301 -0.368325 -0.359515 -0.356909 -0.344911 -0.342168 -0.341530 -0.324606 -0.316853 -0.310300 -0.263507 -0.258366 -0.257015 -0.255228 -0.250762 -0.247487 -0.231663 -0.206977 -0.142020 -0.096453 -0.073060 -0.043694 -0.034315 0.025933 0.035622 0.040852 0.047046 0.060166 0.072351 0.077211 0.090783 0.093792 0.098335 0.102513 0.104460 0.109249 0.113362 0.126842 0.137033 0.141063 0.147986 0.149030 0.152336 0.153014 0.165300 0.171531 0.180660 0.186033 0.192274 0.195985 0.209531 0.214414 0.218406 0.235689 0.245165 0.246412 0.255332 0.256197 0.269726 0.271052 0.275428 0.288947 0.300453 0.301707 0.306360 0.314010 0.324029 0.333009 0.333163 0.342893 0.358930 0.366140 0.367775 0.369325 0.374670 0.390509 0.393598 0.394281 0.404534 0.420439 0.436635 0.444349 0.448522 0.455337 0.458065 0.458735 0.466243 0.475341 0.498984 0.513391 0.525438 0.539431 0.544890 0.568095 0.590080 0.608357 0.613280 0.640036 0.644348 0.667211 0.700141 0.728890 0.733104 0.738877 0.772589 0.775040 0.781415 0.790713 0.818060 0.827520 0.850620 0.882146 0.888189 0.897536 0.927170 0.932356 0.939395 0.964099 0.983453 1.016581 1.023012 1.026874 1.046082 1.047195 1.057024 1.075171 1.114520 1.117497 1.137680 1.148347 1.156593 1.171981 1.217880 1.241429 1.266009 1.293030 1.313986 1.357853 1.438792 1.446364 1.647268 1.700752 1.709618 6.875866 22.306730 22.400727 22.404000 22.465217 22.529272 22.553172 22.569686 22.607968 22.622029 22.652914 22.663885 31.425293 31.471733 31.525212 41.499414 41.534362 41.561845 29.116570 29.116853 29.117279 22.043565 22.043206 22.044885 15.957595 15.957020 15.955429 15.957159 15.954506 15.956277 15.959629 15.953020 15.956021 15.956520 15.956529 2.396563 2.447725 2.214553 2.516738 2.101285 2.180850 1.196495 1.305787 1.504563 1.387947 1.662215 1.447220 1.634188 1.339582 1.761560 1.552902 1.459943 1.750386 1.677687 1.701635 1.418948 1.066273 1.459248 1.151991 1.429987 1.078710 1.324064 2.047637 1.872760 1.220224 1.487986 1.199458 1.120847 1.287274 2.354055 1.144334 1.490621 1.422652 1.525835 1.291862 1.516071 1.670478 0.805773 0.927504 2.350311 2.101095 2.223316 1.987197 2.389935 1.931140 2.056985 1.379999 2.171285 2.083998 0.727447 1.273375 0.267838 0.374917 2.241953 1.317821 1.401353 1.593886 1.459885 1.473270 0.989035 1.137138 1.554258 1.677988 1.653572 1.064615 1.307537 0.847029 1.912823 1.302949 1.367770 1.311238 1.250178 1.798128 1.743306 1.253585 1.418787 2.030632 1.277515 1.376644 1.688795 1.800128 2.026579 1.161085 2.037777 1.122793 1.247393 2.092740 1.317913 1.425445 2.162990 1.226104 1.247970 2.193288 2.062622 2.027065 1.921889 1.871200 2.282151 1.041610 2.243891 1.446873 2.666508 1.755428 2.174338 2.187447 2.037017 2.555296 1.568666 1.618378 1.879014 1.584059 2.248375 2.544366 2.682175 2.352402 2.350202 2.370672 2.770968 2.352679 1.957251 2.534326 2.392677 2.160262 2.133198 2.244796 2.093175 2.585727 2.635470 2.439146 2.431550 2.626514 2.465750 2.621466 2.308204 2.772287 3.026763 2.696820 3.007114 2.834168 2.801272 2.791673 3.161407 2.907374 2.912651 2.845828 2.888593 2.734861 2.769638 2.562555 2.889039 2.639333 2.745130 2.714645 2.635801 2.585706 2.687840 2.846983 2.636684 2.866613 2.571696 3.366046 3.115747 3.150289 3.271846 4.057157 3.662202 5.143479 5.189642 5.232794 3.201997 57.409847 57.400880 57.405037 57.405341 57.397618 57.402034 57.379956 57.398088 57.397701 57.382204 57.390859 80.073424 80.074043 80.070812 105.843768 105.843115 105.843354 8.172166624519D+02 PT5431.100S Mon Oct 9 14:53:29 2017 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 Br O O O N N N 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 0.068464 -0.220315 -0.172145 -0.132528 -0.423982 -0.466037 -0.050720 0.143161 -0.704100 -0.707118 -0.714346 0.218503 0.167382 0.338167 -0.405427 -0.020181 0.223542 -0.827728 0.238133 0.233334 0.214311 0.226910 0.242963 0.217303 0.237489 0.236443 0.205402 0.348317 0.413508 0.257452 0.304198 0.309643 0.00000 -14.01690 -10.05623 -10.04455 -10.04076 -10.01328 -10.00559 -9.98496 -9.95677 -9.95247 -9.91878 -9.90709 -9.90630 -1.00635 -0.99992 -0.96541 -0.93982 -0.89178 -0.84223 -0.78395 -0.77368 -0.75499 -0.68829 -0.65707 -0.64685 -0.64224 -0.63962 -0.58687 -0.56861 -0.54747 -0.51743 -0.50660 -0.49180 -0.46319 -0.46204 -0.45316 -0.44733 -0.42297 -0.42238 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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0.26801 1.13259 0.85906 0.98270 0.87817 1.24941 0.96001 1.14203 0.35492 0.33956 0.27049 1.15915 0.83109 0.82932 0.72930 0.96327 1.14165 1.02353 0.12487 0.44614 0.16291 1.15910 0.83111 0.82763 0.74859 0.98869 1.11757 1.02832 0.13012 0.40724 0.20511 1.15972 0.83033 0.88331 0.73980 0.99300 0.91289 1.03393 0.05565 0.30304 0.13072 1.17438 0.81398 0.72623 0.51180 0.82583 0.87185 0.87134 0.06419 0.02590 -0.02873 1.17426 0.81429 0.72507 0.70681 0.90684 0.86189 0.93363 0.20086 0.13410 0.23284 1.17426 0.81429 0.72523 0.70644 0.91793 0.88144 0.90240 0.21322 0.16540 0.18861 1.17424 0.81425 0.72159 0.72450 0.92568 0.91724 0.86895 0.26443 0.20081 0.13546 1.17462 0.81392 0.79412 0.29170 0.92279 0.71596 0.81498 0.03159 0.15761 0.07980 1.17437 0.81436 0.78228 0.17850 0.85074 0.81430 0.88349 -0.00260 0.17765 0.15503 1.17440 0.81395 0.76570 0.34765 0.82372 0.81199 0.93878 -0.12013 0.19407 -0.09114 1.17437 0.81398 0.75472 0.58462 0.95389 0.76646 0.89370 0.21253 0.22046 0.00968 1.17451 0.81407 0.78870 0.28986 0.85291 0.76437 0.88113 0.14826 0.18445 0.11335 1.17460 0.81380 0.79302 0.31392 0.90708 0.69708 0.86318 -0.00515 0.14899 0.06865 1.17435 0.81412 0.71764 0.89213 0.87591 0.95543 0.79989 0.13515 0.25862 0.17823 0.50778 0.23596 0.50982 0.27146 0.51037 0.27320 0.51038 0.27306 0.50787 0.23700 0.50978 0.27071 0.50986 0.27127 0.50845 0.25045 0.50958 0.26895 0.48234 0.13094 0.44823 0.12586 0.50915 0.23122 0.50251 0.19349 0.50250 0.19360 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 Br O O O N N N 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 0.054899 -0.276655 -0.215783 -0.168946 -0.411224 -0.443479 -0.042382 0.143221 -0.690599 -0.689226 -0.747164 0.202900 0.171893 0.341005 -0.384411 -0.011633 0.224834 -0.801459 0.256259 0.218720 0.216430 0.216563 0.255123 0.219504 0.218877 0.241102 0.221473 0.386717 0.425910 0.259638 0.304000 0.303894 0.00000 -1.70277438e+00 9.43873831e-02 2.51965956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3280 0.2399 0.6404 4.3817 -93.7815 -115.2862 -150.1938 -6.3133 9.1967 9.1948 25.9724 4.4676 -30.4400 -6.3133 9.1967 9.1948 -164.4256 -124.3977 -24.4611 -42.7204 -22.8493 -36.3348 -105.6685 -66.1839 -19.5929 24.6288 -6885.5710 -669.1177 -2783.1074 397.7646 -650.7815 453.3866 320.6764 -479.5933 412.4359 -1319.7869 -1794.4188 -550.8168 147.7872 -191.3725 94.1620 0 -829.8758488 4.602E-9 4.285E-5 19.3098183,3.3215849,-22.6314032,-4.6937964,6.8375369,6.8361303 C01 [X(C11H14Br1N3O3)] -1.7027744 0.0943874 0.251966 @ -0.000000590 0.000006081 -0.000011599 0.000033669 -0.000037407 0.000018006 0.000004161 -0.000005124 0.000020363 0.000000060 -0.000003850 -0.000004747 -0.000076024 -0.000022106 0.000038165 -0.000115128 0.000029066 -0.000031674 0.000073853 0.000077370 -0.000039717 -0.000081636 0.000046260 0.000026795 0.000009579 0.000064840 -0.000005801 0.000079061 -0.000031109 0.000013055 -0.000010279 -0.000055539 -0.000079340 0.000088827 0.000089964 -0.000031762 -0.000016917 -0.000200720 0.000074983 0.000093206 0.000048709 -0.000029106 0.000007533 -0.000027651 0.000085907 -0.000076150 0.000025144 -0.000042788 -0.000009432 -0.000002518 -0.000000250 -0.000016730 0.000020891 0.000038036 0.000013741 -0.000024553 0.000007758 0.000017088 0.000011946 -0.000022377 0.000002120 -0.000026527 0.000030436 -0.000023680 -0.000000422 -0.000014156 -0.000024851 -0.000005472 -0.000025164 -0.000027902 -0.000013023 0.000015074 -0.000007530 0.000004502 0.000025027 0.000007686 0.000016301 -0.000004953 -0.000011484 0.000010095 0.000020167 0.000028354 0.000017753 -0.000013711 0.000034018 0.000010964 -0.000004967 -0.000002455 -0.000005646 -0.000023378 0.000006538 -0.000019026 -0.000014116 0.000001294 0.000000806 -0.000014167 302.03999999999985 AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000186384 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.03999999999985 0 1 AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1333.inp" -scrdir="/scratch/" chk=000186384-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 000186384 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 79 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 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| 0.000213 0.000062 0.085122 0.029344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.552964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.4377647566 209 483 209 66 66 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 32 32 32 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 0 302.03999999999985 AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014889 0.000000 7.275942 6.417647 0.000000 3.120992 3.895256 6.030130 0.000000 7.754687 2.324094 4.685707 4.894422 0.000000 5.380145 2.653329 4.096813 2.702113 2.390004 0.000000 7.165215 4.215833 2.356116 4.981803 2.329747 2.410015 0.000000 9.397685 2.461558 7.175282 6.299095 2.516487 4.437434 4.824508 0.000000 9.765350 2.953489 8.127342 6.683479 3.572321 5.171353 5.810836 1.557681 0.000000 9.780829 2.974553 8.087701 6.698824 3.544424 5.161500 5.774260 1.558380 2.543685 0.000000 10.413941 3.782000 7.009071 7.396054 2.823543 5.153528 4.782402 1.549020 2.542851 2.544157 0.000000 7.905824 1.273131 6.000128 4.838011 1.397303 2.902260 3.662407 1.543876 2.491092 2.489402 2.592199 0.000000 6.669410 2.906912 3.537192 4.084515 1.410384 1.382452 1.326439 3.873494 4.804417 4.778393 4.208299 2.516325 0.000000 4.360451 3.964154 3.648564 2.388452 3.666499 1.395421 2.827863 5.830381 6.529477 6.519642 6.479538 4.297436 2.388861 0.000000 4.995227 5.044864 2.408493 3.676653 4.146153 2.397137 2.473985 6.562794 7.365658 7.344516 6.928988 5.103445 2.735964 1.380641 0.000000 6.477794 5.202030 1.264615 4.880023 3.654496 2.832199 1.430573 6.170968 7.094220 7.060784 6.210387 4.888948 2.378150 2.494932 1.484868 0.000000 2.950158 4.433107 4.980692 1.256977 4.824447 2.437998 4.325841 6.656173 7.185433 7.189153 7.543170 5.122403 3.722268 1.505992 2.575953 3.925254 0.000000 1.994399 5.961414 5.284019 2.465799 6.195506 3.819523 5.281084 8.155294 8.688275 8.690817 8.972126 6.614822 4.965728 2.578689 3.013078 4.497924 1.528615 0.000000 9.213735 2.631362 8.462453 6.158833 3.953766 5.082561 6.165549 2.200803 1.102611 2.793401 3.506845 2.682308 5.014631 6.393506 7.391464 7.341101 6.825481 8.330556 0.000000 10.830014 3.962311 9.062458 7.739899 4.498506 6.238617 6.744841 2.190932 1.104934 2.766836 2.791312 3.460063 5.802364 7.608642 8.418890 8.074499 8.270599 9.779374 1.794534 0.000000 9.743604 3.327209 7.805434 6.750036 3.569140 5.132576 5.585441 2.214438 1.105530 3.520029 2.788238 2.794935 4.693957 6.421243 7.159124 6.830681 7.145084 8.594054 1.791465 1.789978 0.000000 9.758378 3.350195 7.729862 6.764550 3.516873 5.106592 5.515454 2.216064 3.520618 1.105587 2.797148 2.786736 4.641916 6.394737 7.113792 6.765261 7.140690 8.587635 3.815604 3.786515 4.391451 0.000000 9.239395 2.661945 8.433492 6.184398 3.935624 5.081806 6.139564 2.201444 2.787332 1.102868 3.508116 2.686761 4.998288 6.393194 7.380211 7.318035 6.838998 8.343055 2.582940 3.116662 3.813750 1.791357 0.000000 10.847218 3.981564 9.021970 7.756586 4.473391 6.230338 6.709012 2.190828 2.772321 1.104838 2.785668 3.458976 5.778306 7.599982 8.398451 8.041265 8.275537 9.783033 3.134800 2.535641 3.786791 1.789896 1.794927 0.000000 10.433807 4.120594 6.593999 7.496628 2.802105 5.127872 4.471178 2.221498 3.527804 2.800216 1.107183 2.905246 4.069901 6.382709 6.704384 5.880911 7.533076 8.907204 4.385797 3.803927 3.828300 2.597705 3.817529 3.135100 0.000000 11.421102 4.613461 8.061813 8.365346 3.918578 6.219657 5.869215 2.174292 2.763000 2.771811 1.103932 3.527527 5.309955 7.561980 8.032754 7.299182 8.582960 10.031953 3.780493 2.553553 3.106916 3.130292 3.784198 2.555572 1.774138 0.000000 10.411064 4.102107 6.613354 7.475443 2.813492 5.121546 4.489323 2.219966 2.804250 3.528203 1.107057 2.897574 4.077003 6.375834 6.705864 5.894071 7.517583 8.891913 3.816167 3.153827 2.593610 3.831702 4.385439 3.803288 1.806218 1.774876 0.000000 8.645890 3.239053 4.661942 5.868488 1.023433 3.268453 2.409398 2.670152 3.803302 3.763677 2.373478 2.106373 2.035121 4.421578 4.646707 3.838559 5.697773 6.994433 4.424207 4.576061 3.722728 3.652177 4.396042 4.537838 2.182115 3.461139 2.215450 0.000000 5.386661 1.864410 5.137162 2.369990 2.563258 1.042594 3.321693 4.043419 4.633511 4.637083 5.039435 2.524750 2.095258 2.144239 3.357315 3.872714 2.621910 4.139234 4.362885 5.701321 4.720650 4.716653 4.375578 5.705990 5.148371 6.034725 5.134512 3.568729 0.000000 4.671875 6.054863 2.654055 4.101430 5.237896 3.403750 3.451069 7.651338 8.428724 8.408330 8.013349 6.181528 3.827535 2.167833 1.092523 2.206486 2.865828 2.706871 8.418259 9.490611 8.198512 8.154252 8.407871 9.470635 7.767047 9.117280 7.767699 5.712498 4.291957 0.000000 2.537799 6.424761 5.048601 3.176685 6.448601 4.157547 5.318105 8.513905 8.966818 9.216470 9.233637 6.980761 5.166838 2.865497 2.984249 4.402430 2.178158 1.102561 8.667243 10.070547 8.737408 9.164815 8.939058 10.293468 9.212262 10.305949 9.021564 7.177868 4.598920 2.493875 0.000000 2.538179 6.428099 5.049185 3.176787 6.452242 4.159027 5.320460 8.518704 9.218409 8.965467 9.246157 6.985228 5.169187 2.866260 2.984389 4.403529 2.178240 1.102594 8.926104 10.293817 9.180795 8.726979 8.670678 10.069434 9.049683 10.318557 9.214607 7.182473 4.600590 2.492146 1.797102 0.000000 C11H14BrN3O3 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 0 302.03999999999985 AuxInfo=1/0/N:9,10,11,15,18,14,17,16,12,13,8,1,6,7,5,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,14.2,16.1,17.1,18.1/rA:32BrO1O1O1NNN2CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s2s5s8;s5s6s7;s6;s14;s3s7s15;s4s14;s1s17;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s15;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5104082 0.1275584 0.1045196 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= 9180 NPrTT= 46461 LenC2= 8131 LenP2D= 26275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 1.62D-03 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 202 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -829.392918950839 -828.536446123542 0.856472827297 -829.332169629848 -0.795723506306 -827.339734510244 1.992435119604 -829.840308510258 -2.500574000014 -829.835073686656 0.005234823601 -829.865283950095 -0.030210263439 -829.875482452573 -0.010198502478 -829.875802435508 -0.000319982936 -829.875840760820 -0.000038325312 -829.875851849994 -0.000011089174 -829.875852310082 -0.000000460088 -829.875852390205 -0.000000080123 -829.875852412717 -0.000000022512 -829.875852416602 -0.000000003885 -829.875852417066 -0.000000000464 -829.875852417091 -0.000000000025 -829.875852417105 -0.000000000014 -829.875852417 18 8.172166573445e+02 -4.459628757010e+03 1.548098482492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585389. IVT= 152509 IEndB= 152509 NGot= 402653184 MDV= 161698191 LenX= 161698191 LenY= 161654069 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652651 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245442586. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.53D-15 1.01D-09 XBig12= 7.10D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.53D-15 1.01D-09 XBig12= 4.28D+02 3.74D+00. 96 vectors produced by pass 2 Test12= 9.53D-15 1.01D-09 XBig12= 1.88D+00 3.28D-01. 96 vectors produced by pass 3 Test12= 9.53D-15 1.01D-09 XBig12= 1.58D-03 5.75D-03. 68 vectors produced by pass 4 Test12= 9.53D-15 1.01D-09 XBig12= 2.61D-07 5.38D-05. 15 vectors produced by pass 5 Test12= 9.53D-15 1.01D-09 XBig12= 3.59D-11 6.59D-07. 2 vectors produced by pass 6 Test12= 9.53D-15 1.01D-09 XBig12= 3.78D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.033 3.809 206.745 -0.023 -0.069 91.773 300.369 3.879 522.448 -0.083 -0.444 141.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.900S Mon Oct 9 15:01:57 2017 -18.80398 -18.78028 -18.74170 -14.08171 -14.08123 -14.01690 -10.05623 -10.04454 -10.04076 -10.01328 -10.00559 -9.98496 -9.95677 -9.95248 -9.91877 -9.90708 -9.90630 -1.00636 -0.99992 -0.96541 -0.93982 -0.89178 -0.84223 -0.78395 -0.77368 -0.75499 -0.68829 -0.65707 -0.64684 -0.64224 -0.63962 -0.58687 -0.56861 -0.54747 -0.51743 -0.50660 -0.49180 -0.46319 -0.46204 -0.45316 -0.44732 -0.42297 -0.42238 -0.41147 -0.40508 -0.39652 -0.39481 -0.37400 -0.37030 -0.36832 -0.35952 -0.35691 -0.34491 -0.34217 -0.34153 -0.32461 -0.31685 -0.31030 -0.26351 -0.25837 -0.25702 -0.25523 -0.25076 -0.24749 -0.23167 -0.20698 -0.14202 -0.09646 -0.07306 -0.04369 -0.03432 0.02593 0.03563 0.04082 0.04702 0.06016 0.07235 0.07721 0.09078 0.09379 0.09834 0.10251 0.10446 0.10924 0.11336 0.12684 0.13703 0.14106 0.14798 0.14902 0.15233 0.15301 0.16530 0.17153 0.18065 0.18602 0.19227 0.19597 0.20950 0.21437 0.21838 0.23569 0.24513 0.24640 0.25537 0.25620 0.26973 0.27105 0.27542 0.28893 0.30045 0.30171 0.30631 0.31401 0.32403 0.33301 0.33317 0.34285 0.35890 0.36615 0.36777 0.36932 0.37465 0.39051 0.39358 0.39427 0.40452 0.42044 0.43664 0.44437 0.44847 0.45531 0.45804 0.45871 0.46625 0.47533 0.49899 0.51338 0.52543 0.53943 0.54490 0.56808 0.59007 0.60834 0.61325 0.64003 0.64434 0.66722 0.70014 0.72888 0.73308 0.73886 0.77256 0.77504 0.78141 0.79072 0.81805 0.82751 0.85062 0.88214 0.88815 0.89754 0.92718 0.93235 0.93938 0.96406 0.98343 1.01654 1.02298 1.02685 1.04608 1.04718 1.05702 1.07513 1.11451 1.11749 1.13768 1.14833 1.15661 1.17197 1.21787 1.24143 1.26601 1.29304 1.31395 1.35783 1.43877 1.44637 1.64726 1.70074 1.70962 6.87588 22.30673 22.40073 22.40400 22.46521 22.52927 22.55318 22.56968 22.60797 22.62203 22.65292 22.66388 31.42529 31.47173 31.52521 41.49942 41.53436 41.56185 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 Br O O O N N N 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 0.054917 -0.276630 -0.215777 -0.168917 -0.411309 -0.443395 -0.042369 0.143368 -0.690634 -0.689337 -0.747136 0.202918 0.171871 0.340940 -0.384362 -0.011719 0.224795 -0.801466 0.256277 0.218737 0.216444 0.216573 0.255147 0.219514 0.218853 0.241082 0.221457 0.386714 0.425921 0.259630 0.303996 0.303897 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 Br O O O N N N C C C C C C C C C C C 0.054917 -0.276630 -0.215777 -0.168917 -0.024595 -0.017474 -0.042369 0.143368 0.000824 0.001897 -0.065743 0.202918 0.171871 0.340940 -0.124733 -0.011719 0.224795 -0.193574 0.00000 -1.51952850e+00 -8.14098594e-01 -2.11486384e-03 2.16033315e+02 3.80922548e+00 2.06745473e+02 -2.29385228e-02 -6.89910355e-02 9.17732068e+01 -5.5674 -3.3848 -0.0005 0.0006 0.0006 2.5208 17.6968 25.0413 45.5042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6007 25.0345 45.4969 50.7625 62.3781 84.1454 121.9091 127.1795 157.8112 160.9526 195.3203 200.7381 218.4998 247.4388 259.2589 285.3415 298.7885 310.8948 333.8707 358.7540 366.6912 403.5186 437.4540 445.9433 501.5882 559.3887 561.8761 631.8656 633.9320 655.9870 665.9465 719.4027 721.9515 725.7645 767.6085 803.0971 849.8836 860.7860 900.6035 903.3191 925.1658 932.4963 940.3686 951.0615 953.9235 1013.8142 1022.9526 1025.5223 1058.4140 1108.7739 1131.8021 1156.1366 1200.9610 1204.2228 1229.8895 1236.0710 1253.0364 1260.9931 1374.8461 1377.5137 1382.8769 1405.5762 1410.0431 1426.0781 1457.2647 1469.7924 1471.3434 1478.3401 1489.8419 1495.1942 1503.5999 1540.4036 1589.1488 1595.8314 1612.2796 1617.3005 2969.1531 2984.2026 2986.3069 3037.1302 3061.0029 3078.4774 3079.0919 3084.5034 3101.5848 3105.6323 3110.9384 3186.0587 3220.9493 3530.0339 3.1427 6.9455 3.2925 7.8669 4.8003 9.5878 6.1534 5.2141 5.8244 10.8827 5.1807 1.3019 2.6474 2.3399 1.3588 3.5440 4.4123 1.0598 4.6757 3.3742 2.4395 11.5227 4.1566 3.1576 6.6572 7.3940 4.3436 3.4745 6.0324 6.2587 3.1729 6.9155 3.2783 2.7836 2.1576 3.7694 4.5383 1.7600 5.6185 1.7779 1.7211 3.0501 1.9919 1.1002 1.2330 2.7679 1.5470 1.4496 3.4779 3.4930 1.1344 2.1617 2.9231 1.9968 2.9866 1.6557 1.8858 2.2430 1.1902 1.2610 3.3858 1.2149 1.0968 4.1356 1.0475 1.1155 1.0684 1.0771 2.4762 1.0484 1.1328 4.7538 5.5392 6.6027 8.4155 7.3813 1.0373 1.0350 1.0358 1.0569 1.1008 1.1005 1.0985 1.0982 1.1007 1.0999 1.1061 1.0932 1.0824 1.0770 0.0006 0.0026 0.0040 0.0119 0.0110 0.0400 0.0539 0.0497 0.0855 0.1661 0.1164 0.0309 0.0745 0.0844 0.0538 0.1700 0.2321 0.0604 0.3071 0.2559 0.1933 1.1054 0.4687 0.3700 0.9868 1.3632 0.8079 0.8173 1.4283 1.5868 0.8291 2.1087 1.0067 0.8639 0.7490 1.4324 1.9313 0.7684 2.6850 0.8547 0.8679 1.5626 1.0378 0.5863 0.6611 1.6762 0.9538 0.8982 2.2955 2.5301 0.8561 1.7024 2.4840 1.7061 2.6617 1.4905 1.7445 2.1014 1.3255 1.4098 3.8148 1.4142 1.2848 4.9554 1.3106 1.4198 1.3627 1.3869 3.2382 1.3810 1.5089 6.6460 8.2419 9.9071 12.8887 11.3753 5.3878 5.4307 5.4427 5.7441 6.0767 6.1450 6.1359 6.1558 6.2387 6.2501 6.3072 6.5382 6.6163 7.9071 0.0064 0.0276 8.9675 0.8619 3.0541 7.6621 9.7190 0.7102 0.6183 2.2651 0.5649 1.3902 4.3018 0.7699 2.0940 0.0285 35.4194 0.5538 6.8388 9.2780 0.7344 0.3088 0.8633 1.9271 8.6840 3.3165 13.9205 0.0087 18.4997 16.5247 7.3987 2.5435 8.7558 10.8516 60.5116 3.5076 1.9661 36.3748 24.2024 0.0134 4.2514 30.8835 6.0373 93.3233 2.2284 23.0911 1.9175 0.6497 0.6061 255.6238 3.0737 92.0640 3.4578 76.0858 11.4557 47.7196 3.8973 41.7776 20.1202 22.2872 56.2135 2.1387 24.2607 414.4169 1.0803 6.0608 3.0849 29.3945 121.8779 15.7323 144.1022 778.7825 126.9587 260.8217 37.3313 203.6938 19.3982 31.6558 18.1873 23.3070 22.3074 21.8377 1.3354 75.1059 1.7821 27.0713 0.0293 2.9669 323.9340 66.4230 35 8 8 8 7 7 7 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 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.03 -0.04 0.18 -0.09 0.05 -0.19 -0.08 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.04 0.18 -0.24 -0.04 0.18 -0.12 -0.06 0.32 -0.02 0.05 -0.31 0.00 0.07 -0.18 -0.21 0.05 -0.21 -0.11 0.07 -0.10 0.31 0.00 0.00 0.29 -0.08 0.11 0.30 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.07 0.01 -0.06 -0.09 -0.01 0.05 -0.09 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 0.05 -0.10 -0.10 0.15 0.10 0.11 0.14 0.00 0.00 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